Title 11521 1ASN N 1 3.735 4.461 1.455 0.2072 -0.0518 0.3729 1ASN HT1 2 3.719 4.503 1.361 0.8218 -0.0852 0.2464 1ASN HT2 3 3.688 4.369 1.456 -0.2616 0.1560 -0.6123 1ASN HT3 4 3.838 4.444 1.456 0.6139 1.8101 -1.4441 1ASN CA 5 3.683 4.532 1.574 0.8010 0.1604 -0.8564 1ASN HA 6 3.686 4.450 1.644 -0.0136 -0.6696 -1.7690 1ASN CB 7 3.783 4.651 1.605 0.2089 0.7713 -0.4139 1ASN HB1 8 3.889 4.620 1.589 0.2532 0.4727 0.4106 1ASN HB2 9 3.776 4.739 1.538 -0.9073 1.9745 1.2019 1ASN CG 10 3.758 4.707 1.749 -0.2857 0.0779 0.2719 1ASN OD1 11 3.647 4.702 1.798 0.4007 -0.0173 -0.2478 1ASN ND2 12 3.871 4.749 1.804 -0.1713 -0.4649 0.1267 1ASN HD21 13 3.960 4.728 1.763 -1.1171 -0.3210 -2.1854 1ASN HD22 14 3.857 4.812 1.880 -1.0365 -1.4735 0.8376 1ASN C 15 3.536 4.585 1.552 -0.3632 0.1155 0.3009 1ASN O 16 3.509 4.660 1.458 -0.3940 -0.3503 0.0005 2LEU N 17 3.436 4.542 1.628 0.2616 0.6503 -0.4847 2LEU HN 18 3.439 4.491 1.713 -1.0291 -2.0080 -1.9234 2LEU CA 19 3.297 4.559 1.594 -0.1990 -0.2318 0.5713 2LEU HA 20 3.282 4.563 1.487 1.7832 -2.1472 0.1403 2LEU CB 21 3.217 4.432 1.643 0.1633 -0.3267 0.3453 2LEU HB1 22 3.274 4.341 1.614 1.5194 0.5293 0.2375 2LEU HB2 23 3.219 4.423 1.753 3.2077 2.5661 0.6918 2LEU CG 24 3.072 4.420 1.594 -1.1596 -0.0370 0.3699 2LEU HG 25 3.021 4.518 1.606 0.7301 1.2682 -1.6044 2LEU CD1 26 3.063 4.396 1.442 0.0482 0.0933 0.5130 2LEU HD11 27 2.961 4.397 1.400 -0.1838 -0.1972 1.0612 2LEU HD12 28 3.135 4.465 1.393 1.0753 -1.2754 0.0342 2LEU HD13 29 3.107 4.298 1.413 -0.6699 -0.1869 0.3525 2LEU CD2 30 2.997 4.317 1.676 -0.5728 0.0493 -0.6149 2LEU HD21 31 3.040 4.215 1.671 -2.1105 -0.7332 1.0654 2LEU HD22 32 2.986 4.348 1.782 -4.4260 1.6331 -1.3037 2LEU HD23 33 2.890 4.308 1.646 -0.6155 0.3564 -0.5575 2LEU C 34 3.242 4.695 1.643 0.2118 -0.0309 0.9151 2LEU O 35 3.151 4.742 1.581 -0.3080 -0.2132 0.6399 3TYR N 36 3.304 4.751 1.746 -0.4760 0.1412 -0.4262 3TYR HN 37 3.374 4.702 1.797 -0.2216 0.9565 0.0236 3TYR CA 38 3.292 0.049 1.793 -0.3296 0.3900 0.2739 3TYR HA 39 3.187 0.074 1.804 -0.7412 0.9508 -3.5976 3TYR CB 40 3.372 0.075 1.930 0.2087 -0.2229 -0.3789 3TYR HB1 41 3.328 0.017 2.014 0.8608 0.0781 0.1834 3TYR HB2 42 3.471 0.025 1.922 0.0104 -0.5176 -1.0388 3TYR CG 43 3.378 0.216 1.973 0.1365 0.2875 -0.0361 3TYR CD1 44 3.490 0.292 1.947 0.0928 0.3496 -0.0147 3TYR HD1 45 3.577 0.252 1.898 -0.4046 0.7622 -1.2563 3TYR CE1 46 3.489 0.427 2.002 -0.3746 0.0501 0.8734 3TYR HE1 47 3.578 0.484 1.979 0.9086 -2.0909 0.1076 3TYR CZ 48 3.383 0.475 2.085 -0.5242 0.0751 -0.0944 3TYR OH 49 3.388 0.603 2.137 -0.9129 0.2643 0.4054 3TYR HH 50 3.463 0.647 2.096 -1.2297 1.1368 0.7517 3TYR CD2 51 3.279 0.258 2.064 0.6129 0.3639 -0.0299 3TYR HD2 52 3.196 0.193 2.089 -0.4733 1.3445 -0.9443 3TYR CE2 53 3.279 0.387 2.116 0.7893 -0.3185 -0.1785 3TYR HE2 54 3.200 0.431 2.174 0.6132 -0.7321 -0.1033 3TYR C 55 3.332 0.153 1.687 -0.6576 -0.5046 -0.1355 3TYR O 56 3.269 0.259 1.677 0.3246 0.1416 -0.1132 4ILE N 57 3.435 0.133 1.605 -1.0344 0.1608 0.1248 4ILE HN 58 3.485 0.048 1.619 0.9293 1.1672 -0.4745 4ILE CA 59 3.488 0.214 1.493 0.2171 0.5729 0.4096 4ILE HA 60 3.502 0.312 1.537 1.5304 0.6805 -0.2024 4ILE CB 61 3.622 0.144 1.447 0.8584 -0.2069 -0.0182 4ILE HB 62 3.615 0.036 1.423 -0.3197 0.1327 -1.3369 4ILE CG2 63 3.655 0.218 1.311 0.1210 0.6497 0.2069 4ILE HG21 64 3.748 0.171 1.273 0.9335 -3.0521 5.5924 4ILE HG22 65 3.577 0.222 1.232 0.6704 -0.0599 -0.3819 4ILE HG23 66 3.691 0.322 1.330 1.0596 0.0344 2.1191 4ILE CG1 67 3.726 0.167 1.553 0.2250 0.0001 -0.6027 4ILE HG11 68 3.819 0.141 1.499 0.2015 0.7525 -1.0142 4ILE HG12 69 3.712 0.104 1.644 1.7183 2.6766 1.6441 4ILE CD 70 3.737 0.301 1.615 0.0724 0.8389 0.1915 4ILE HD1 71 3.839 0.313 1.657 0.0275 -2.6806 1.6921 4ILE HD2 72 3.736 0.374 1.532 0.9634 2.6198 1.6626 4ILE HD3 73 3.651 0.321 1.682 0.4050 1.1552 0.5323 4ILE C 74 3.380 0.220 1.384 -0.3039 0.3148 0.6788 4ILE O 75 3.340 0.323 1.331 0.0733 0.0480 -0.4635 5GLN N 76 3.318 0.103 1.357 -0.1814 0.2997 -0.7978 5GLN HN 77 3.340 0.024 1.414 -0.8567 0.3038 -0.5224 5GLN CA 78 3.208 0.084 1.272 -0.1730 -0.3903 0.4165 5GLN HA 79 3.228 0.130 1.177 0.1022 0.2205 0.7588 5GLN CB 80 3.163 4.770 1.258 0.2750 0.2186 0.3758 5GLN HB1 81 3.118 4.721 1.347 0.0619 1.6098 1.0648 5GLN HB2 82 3.071 4.773 1.196 0.6743 -0.4143 -0.2600 5GLN CG 83 3.260 4.679 1.185 0.2929 -0.8587 -0.0751 5GLN HG1 84 3.336 4.644 1.258 1.5773 0.8738 -0.5020 5GLN HG2 85 3.212 4.587 1.148 2.6889 -1.4704 -1.9854 5GLN CD 86 3.336 4.754 1.077 -0.2795 0.1218 0.1156 5GLN OE1 87 3.457 4.784 1.097 0.1932 0.4745 0.2804 5GLN NE2 88 3.279 4.776 0.958 -0.4913 0.3364 -0.3664 5GLN HE21 89 3.187 4.740 0.945 -0.3140 -1.0634 1.7513 5GLN HE22 90 3.327 4.836 0.893 -0.6296 -0.8964 -1.6414 5GLN C 91 3.091 0.166 1.309 -0.0804 -0.0809 0.0023 5GLN O 92 3.040 0.239 1.226 0.4616 0.5165 -0.2919 6TRP N 93 3.048 0.154 1.434 -0.3946 0.1493 -0.2520 6TRP HN 94 3.099 0.095 1.496 1.3017 0.7581 -1.0161 6TRP CA 95 2.940 0.227 1.496 -0.2466 0.0469 -0.0689 6TRP HA 96 2.853 0.206 1.435 1.4032 -1.2768 -2.1495 6TRP CB 97 2.926 0.174 1.649 -0.4029 0.3988 0.1103 6TRP HB1 98 2.900 0.066 1.654 0.7508 0.1485 1.6292 6TRP HB2 99 3.032 0.171 1.681 -0.0913 0.1471 -0.9013 6TRP CG 100 2.839 0.248 1.747 0.8623 0.3149 -0.6170 6TRP CD1 101 2.700 0.246 1.753 0.3834 -0.0825 0.8111 6TRP HD1 102 2.634 0.188 1.691 2.7142 -4.0010 1.7074 6TRP NE1 103 2.650 0.324 1.853 0.3133 1.1450 0.1390 6TRP HE1 104 2.567 0.307 1.901 -0.1882 -3.1606 -1.7893 6TRP CE2 105 2.754 0.384 1.911 0.5851 0.1654 -0.9269 6TRP CD2 106 2.872 0.347 1.850 0.1397 0.0735 -0.1143 6TRP CE3 107 2.990 0.409 1.886 -0.3148 0.1174 -0.2707 6TRP HE3 108 3.080 0.382 1.832 0.1951 1.6290 -0.2060 6TRP CZ3 109 2.991 0.503 1.995 -0.3834 0.4047 -0.0127 6TRP HZ3 110 3.080 0.548 2.037 0.5226 -1.0858 -0.2536 6TRP CZ2 111 2.754 0.465 2.022 0.5253 -0.1410 0.1708 6TRP HZ2 112 2.662 0.497 2.069 0.2891 1.8331 -1.4609 6TRP CH2 113 2.871 0.527 2.061 -0.3977 -0.2079 0.4330 6TRP HH2 114 2.865 0.610 2.130 2.5185 -0.1562 0.7397 6TRP C 115 2.955 0.370 1.480 -0.1652 -0.2467 0.0827 6TRP O 116 2.860 0.446 1.451 -0.0316 -0.2424 0.0965 7LEU N 117 3.080 0.429 1.498 0.9650 -0.6024 0.4095 7LEU HN 118 3.152 0.373 1.536 0.4416 -1.3594 0.3031 7LEU CA 119 3.115 0.572 1.467 -0.7715 0.1553 0.5905 7LEU HA 120 3.043 0.642 1.505 -1.6655 0.3427 -1.3337 7LEU CB 121 3.267 0.603 1.503 0.1039 0.4013 -0.8057 7LEU HB1 122 3.325 0.519 1.459 -1.7431 -1.1404 -0.4564 7LEU HB2 123 3.305 0.692 1.450 1.2589 -0.0256 -0.7353 7LEU CG 124 3.315 0.603 1.647 0.3555 0.3273 -0.5445 7LEU HG 125 3.279 0.506 1.687 -0.0051 -0.1019 -1.8605 7LEU CD1 126 3.469 0.597 1.655 -0.2291 0.2162 0.1961 7LEU HD11 127 3.508 0.692 1.614 -0.9942 0.1453 -0.7437 7LEU HD12 128 3.519 0.588 1.754 -1.1184 -0.4244 0.6048 7LEU HD13 129 3.498 0.517 1.584 0.9665 0.1534 0.7408 7LEU CD2 130 3.250 0.718 1.722 -0.6664 0.4019 0.4822 7LEU HD21 131 3.298 0.813 1.689 -1.6244 0.7369 0.0165 7LEU HD22 132 3.141 0.730 1.701 -0.5941 0.0690 -0.1029 7LEU HD23 133 3.259 0.705 1.832 -2.0168 -1.6208 0.4055 7LEU C 134 3.109 0.605 1.323 -0.7330 -0.4410 -0.1999 7LEU O 135 3.093 0.717 1.291 -0.2340 -0.6750 0.0858 8LYS N 136 3.128 0.512 1.231 -0.4736 -0.1153 -0.0864 8LYS HN 137 3.166 0.429 1.272 -0.7984 0.7875 2.1686 8LYS CA 138 3.131 0.532 1.090 0.4297 0.1228 0.1857 8LYS HA 139 3.172 0.630 1.073 -1.4087 1.0800 1.0761 8LYS CB 140 3.236 0.436 1.028 -0.7016 0.3758 -0.2477 8LYS HB1 141 3.210 0.331 1.055 1.5595 -0.3632 -0.7144 8LYS HB2 142 3.225 0.441 0.917 1.4754 1.3374 -0.4657 8LYS CG 143 3.384 0.475 1.052 -0.1570 0.0597 0.7584 8LYS HG1 144 3.406 0.475 1.161 0.4582 -0.3475 0.6398 8LYS HG2 145 3.406 0.577 1.014 0.4781 -0.1266 0.6147 8LYS CD 146 3.483 0.373 0.986 0.5651 0.0586 -0.0812 8LYS HD1 147 3.464 0.274 1.032 2.6716 -1.2435 -1.7886 8LYS HD2 148 3.584 0.413 1.012 1.0512 -2.5652 2.6434 8LYS CE 149 3.457 0.337 0.841 -0.1836 -0.1337 0.1137 8LYS HE1 150 3.451 0.431 0.782 1.7192 1.1388 1.8341 8LYS HE2 151 3.369 0.271 0.823 0.0499 -0.1130 -1.2041 8LYS NZ 152 3.567 0.261 0.791 0.0951 0.2799 0.1931 8LYS HZ1 153 3.575 0.256 0.687 1.5375 -0.9351 0.3289 8LYS HZ2 154 3.655 0.309 0.818 0.9288 -0.4110 -1.1621 8LYS HZ3 155 3.570 0.164 0.827 0.6730 -0.4549 -1.6864 8LYS C 156 2.995 0.524 1.019 0.5523 0.0280 0.1121 8LYS O 157 2.970 0.599 0.922 0.0714 0.1543 0.4416 9ASP N 158 2.905 0.434 1.066 0.4532 -0.1078 -0.4835 9ASP HN 159 2.930 0.379 1.146 -2.0034 2.3193 2.2252 9ASP CA 160 2.770 0.410 1.021 -0.2711 0.3943 -0.1201 9ASP HA 161 2.769 0.441 0.917 0.7835 -1.1451 -0.6333 9ASP CB 162 2.746 0.256 1.013 0.5612 0.4582 -0.8866 9ASP HB1 163 2.766 0.209 1.112 -2.2170 0.1925 -0.3672 9ASP HB2 164 2.638 0.246 0.991 0.5394 0.9335 -1.0159 9ASP CG 165 2.821 0.174 0.911 0.5911 -0.2222 -0.2282 9ASP OD1 166 2.866 0.223 0.804 0.1478 -0.2164 -0.5374 9ASP OD2 167 2.831 0.053 0.939 -0.6547 -0.6616 0.1439 9ASP C 168 2.664 0.500 1.095 0.4705 -0.6555 0.2377 9ASP O 169 2.542 0.493 1.089 1.0410 0.0498 -0.4923 10GLY N 170 2.715 0.604 1.166 -0.0421 -0.1715 0.1197 10GLY HN 171 2.814 0.613 1.162 -0.1103 0.3262 -0.6161 10GLY CA 172 2.640 0.716 1.216 -0.0734 -0.3204 -0.2329 10GLY HA1 173 2.554 0.735 1.153 -1.6539 -0.9849 1.6354 10GLY HA2 174 2.706 0.801 1.226 -0.7918 0.2507 -0.1783 10GLY C 175 2.577 0.705 1.354 -0.3412 1.3861 -0.2012 10GLY O 176 2.491 0.785 1.391 0.4258 -0.3227 0.0804 11GLY N 177 2.622 0.600 1.428 0.7843 0.5183 -0.0536 11GLY HN 178 2.689 0.547 1.378 2.0877 2.3621 -0.3840 11GLY CA 179 2.572 0.548 1.546 0.2950 0.2739 -0.2012 11GLY HA1 180 2.644 0.484 1.594 1.6394 -0.2814 -2.7847 11GLY HA2 181 2.491 0.484 1.513 0.2005 1.1129 -1.7012 11GLY C 182 2.521 0.638 1.650 -0.6868 -0.0237 -0.6440 11GLY O 183 2.404 0.628 1.675 -0.3573 -0.5649 0.0402 12PRO N 184 2.593 0.727 1.718 0.0374 0.0123 -0.0613 12PRO CD 185 2.739 0.722 1.712 -0.1186 -0.3896 0.0072 12PRO HD1 186 2.778 0.641 1.777 -1.7751 1.5690 3.7874 12PRO HD2 187 2.770 0.719 1.606 0.5629 2.0693 0.0679 12PRO CA 188 2.542 0.815 1.821 -0.5265 0.4388 -0.5109 12PRO HA 189 2.499 0.758 1.901 -1.2738 0.8618 -0.6021 12PRO CB 190 2.669 0.889 1.864 0.5346 -0.1755 -0.2894 12PRO HB1 191 2.698 0.863 1.969 -0.1326 -0.9197 -0.2869 12PRO HB2 192 2.649 0.998 1.879 -1.6566 -0.7341 1.4522 12PRO CG 193 2.786 0.848 1.776 0.2890 0.5278 0.3460 12PRO HG1 194 2.874 0.828 1.840 0.6205 -0.5177 -0.4037 12PRO HG2 195 2.812 0.919 1.695 -0.1049 -0.0325 -0.2836 12PRO C 196 2.429 0.899 1.774 -0.2228 -0.1189 0.2954 12PRO O 197 2.332 0.904 1.843 0.6738 0.4226 -0.3861 13SER N 198 2.439 0.968 1.659 -0.3699 0.3748 -0.2271 13SER HN 199 2.527 0.983 1.615 -0.3925 0.1991 -0.3308 13SER CA 200 2.344 1.067 1.620 0.8800 0.4356 -0.4877 13SER HA 201 2.316 1.120 1.710 -0.2131 0.6105 -0.9057 13SER CB 202 2.394 1.177 1.515 -0.0149 -0.4625 0.1199 13SER HB1 203 2.433 1.131 1.422 -0.8297 0.8669 -0.9254 13SER HB2 204 2.304 1.239 1.492 -0.0044 -1.1703 -2.0174 13SER OG 205 2.510 1.248 1.560 0.3268 -0.1869 -0.7992 13SER HG1 206 2.578 1.183 1.542 1.2828 -0.0267 1.7790 13SER C 207 2.224 0.995 1.562 0.1996 -0.3017 0.7217 13SER O 208 2.116 1.051 1.535 0.3488 -0.1247 -0.0105 14SER N 209 2.245 0.866 1.531 -0.8085 0.4468 1.1834 14SER HN 210 2.339 0.833 1.539 -1.5544 -1.7962 1.3934 14SER CA 211 2.130 0.781 1.491 -0.3004 0.2532 0.3881 14SER HA 212 2.049 0.837 1.446 -1.2285 -2.3388 -1.3910 14SER CB 213 2.170 0.675 1.378 -0.2687 -0.0129 -0.1728 14SER HB1 214 2.243 0.603 1.420 -1.3678 -1.1755 -0.2263 14SER HB2 215 2.080 0.623 1.340 -0.3180 1.2147 -1.8987 14SER OG 216 2.241 0.727 1.270 -0.6103 0.0855 0.0064 14SER HG1 217 2.319 0.766 1.308 0.3710 -0.8256 -0.9883 14SER C 218 2.075 0.698 1.609 -0.6841 -0.3403 0.4223 14SER O 219 2.009 0.598 1.586 0.9506 -0.3196 -0.6390 15GLY N 220 2.098 0.745 1.734 -0.2353 0.2573 -0.2194 15GLY HN 221 2.167 0.817 1.738 0.6594 -0.3130 -3.2337 15GLY CA 222 2.036 0.701 1.855 0.8505 -0.4577 0.4261 15GLY HA1 223 1.931 0.701 1.834 0.6745 0.6667 1.2073 15GLY HA2 224 2.065 0.769 1.934 0.4294 0.5428 -0.2636 15GLY C 225 2.072 0.561 1.901 -0.0496 -0.1805 -0.1949 15GLY O 226 1.996 0.500 1.972 -0.1553 0.8386 -0.2388 16ARG N 227 2.193 0.509 1.862 -0.0915 -0.1796 0.1599 16ARG HN 228 2.263 0.566 1.822 1.8327 -0.7114 2.5193 16ARG CA 229 2.229 0.370 1.871 0.4371 0.1074 -0.4377 16ARG HA 230 2.139 0.312 1.884 -0.1582 0.7081 -1.6772 16ARG CB 231 2.294 0.321 1.736 0.3634 0.3726 -0.2120 16ARG HB1 232 2.379 0.389 1.715 2.0864 -1.2599 1.1706 16ARG HB2 233 2.344 0.223 1.752 0.2611 0.5436 1.3294 16ARG CG 234 2.203 0.302 1.614 -0.0019 -0.9883 -0.9408 16ARG HG1 235 2.262 0.244 1.539 -0.9220 -3.2999 0.0243 16ARG HG2 236 2.170 0.395 1.563 -0.1007 -1.5623 -1.9757 16ARG CD 237 2.082 0.209 1.640 0.1806 -0.2586 -0.3590 16ARG HD1 238 2.001 0.260 1.697 0.6364 -0.0223 0.0916 16ARG HD2 239 2.110 0.114 1.690 0.3946 -0.3550 -0.6636 16ARG NE 240 2.021 0.179 1.509 0.2085 0.2718 -0.2172 16ARG HE 241 2.058 0.210 1.421 -2.0854 0.4974 -1.1793 16ARG CZ 242 1.911 0.110 1.488 0.3684 0.0971 0.4049 16ARG NH1 243 1.819 0.075 1.576 -0.4087 0.2511 0.3552 16ARG HH11 244 1.830 0.086 1.675 -2.6438 -0.3129 0.7320 16ARG HH12 245 1.747 0.014 1.544 -1.1256 0.8004 0.8793 16ARG NH2 246 1.881 0.076 1.365 -0.3899 0.2188 0.3696 16ARG HH21 247 1.936 0.104 1.287 0.8179 -2.9823 -0.0797 16ARG HH22 248 1.798 0.021 1.356 -0.3693 0.0839 0.9503 16ARG C 249 2.329 0.336 1.981 0.2657 0.3572 0.2471 16ARG O 250 2.423 0.415 1.993 0.3330 -0.0871 -0.5012 17PRO N 251 2.318 0.230 2.062 0.7725 0.0710 -0.2770 17PRO CD 252 2.209 0.133 2.060 -0.8491 -0.4005 -0.5993 17PRO HD1 253 2.121 0.178 2.110 -1.4449 -0.1017 -1.8690 17PRO HD2 254 2.167 0.102 1.962 1.5710 -0.5066 -1.6621 17PRO CA 255 2.407 0.200 2.173 -0.1331 0.4808 -0.5298 17PRO HA 256 2.414 0.287 2.236 0.3222 -0.1128 0.2690 17PRO CB 257 2.344 0.084 2.242 -0.9787 0.3107 -0.1102 17PRO HB1 258 2.264 0.118 2.310 -0.8368 1.1505 -0.3492 17PRO HB2 259 2.410 0.009 2.292 1.5300 0.3940 -2.9781 17PRO CG 260 2.260 0.013 2.135 -0.4789 -0.5992 -0.2945 17PRO HG1 261 2.185 4.785 2.183 -1.3719 -1.1867 -2.3614 17PRO HG2 262 2.321 4.774 2.082 -0.2331 0.2161 -1.2257 17PRO C 263 2.543 0.168 2.138 -0.2338 -0.0263 0.0442 17PRO O 264 2.560 0.106 2.032 -0.1514 0.3106 0.1860 18PRO N 265 2.651 0.198 2.218 -0.4601 0.6313 -0.6275 18PRO CD 266 2.641 0.263 2.349 -0.0641 0.2022 -0.1973 18PRO HD1 267 2.612 0.366 2.319 0.9613 0.8018 0.7670 18PRO HD2 268 2.566 0.207 2.408 2.1633 -1.3628 1.2934 18PRO CA 269 2.784 0.147 2.189 -0.2817 -1.0010 -0.1226 18PRO HA 270 2.815 0.188 2.094 -0.6846 1.2453 0.6623 18PRO CB 271 2.871 0.221 2.298 -0.1411 0.4115 0.0174 18PRO HB1 272 2.893 0.318 2.248 1.6923 0.2183 0.3640 18PRO HB2 273 2.965 0.168 2.325 -1.0423 -0.6621 1.1557 18PRO CG 274 2.783 0.257 2.414 -1.3113 -0.1378 0.1219 18PRO HG1 275 2.828 0.339 2.474 -1.3946 -0.3370 0.4614 18PRO HG2 276 2.785 0.174 2.488 2.1781 -0.1572 0.1787 18PRO C 277 2.803 4.837 2.189 -0.0243 0.0160 0.4944 18PRO O 278 2.748 4.777 2.277 0.2886 0.5344 0.8150 19PRO N 279 2.870 4.770 2.095 -0.6016 -0.0100 0.2338 19PRO CD 280 2.861 4.805 1.949 1.0081 -0.0504 0.3953 19PRO HD1 281 2.756 4.800 1.911 1.2311 0.3190 -0.2751 19PRO HD2 282 2.911 0.064 1.933 2.5318 -0.8617 0.0492 19PRO CA 283 2.929 4.637 2.115 -0.0291 0.1097 0.6659 19PRO HA 284 2.843 4.572 2.122 0.4401 -0.4268 1.5460 19PRO CB 285 3.011 4.617 1.985 0.0780 -0.0825 -0.1818 19PRO HB1 286 3.044 4.513 1.963 -0.5705 -0.2334 -0.4736 19PRO HB2 287 3.106 4.670 2.004 -0.4586 1.7062 -2.1189 19PRO CG 288 2.933 4.691 1.875 -0.0287 -0.0405 -1.3093 19PRO HG1 289 2.852 4.631 1.828 -1.2833 0.6817 -0.1485 19PRO HG2 290 3.000 4.729 1.795 1.3060 -0.4696 -0.4211 19PRO C 291 3.013 4.618 2.241 -0.2485 0.4906 -0.1136 19PRO O 292 3.083 4.706 2.288 -0.2851 -0.1388 0.3314 20SER N 293 3.014 4.498 2.298 0.5438 0.5128 0.7134 20SER HN 294 2.957 4.422 2.269 2.7369 -0.8221 -0.3412 20SER CA 295 3.108 4.466 2.399 -0.0686 -0.3896 -0.7960 20SER HA 296 3.136 4.547 2.465 2.5422 0.3955 -2.6698 20SER CB 297 3.045 4.361 2.495 -0.5794 0.0630 -1.0710 20SER HB1 298 3.018 4.274 2.432 -0.0817 -0.4511 -0.5912 20SER HB2 299 3.120 4.343 2.575 -0.3834 1.5617 -0.8889 20SER OG 300 2.927 4.422 2.551 0.1088 -0.3207 0.0269 20SER HG1 301 2.944 4.515 2.573 -0.0589 -0.2722 -0.0528 20SER C 302 3.239 4.408 2.350 -0.4821 -0.9612 -0.0988 20SER OT1 303 3.351 4.453 2.380 -0.6155 -0.1863 -0.3055 20SER OT2 304 3.236 4.302 2.278 -0.4153 -0.3138 -0.2289 21TIP3 OH2 305 0.713 4.741 4.647 -0.5078 0.0775 -0.3857 21TIP3 H1 306 0.681 4.807 4.585 1.7232 1.6315 0.0124 21TIP3 H2 307 0.728 4.663 4.594 -2.4711 0.0622 -1.0087 22TIP3 OH2 308 0.004 4.325 2.039 0.2028 0.3285 -0.5654 22TIP3 H1 309 0.035 4.352 2.126 2.8234 0.6847 -1.5384 22TIP3 H2 310 4.764 4.273 2.058 0.1511 1.1526 1.9417 23TIP3 OH2 311 0.101 0.815 0.195 -0.5119 -0.6925 0.1139 23TIP3 H1 312 0.085 0.882 0.128 -0.7190 -1.2788 -0.4301 23TIP3 H2 313 0.060 0.850 0.274 -1.7123 -0.7211 -0.4735 24TIP3 OH2 314 4.610 0.219 2.927 0.2071 0.6806 -0.8173 24TIP3 H1 315 4.670 0.254 2.993 -1.0318 1.3409 0.0028 24TIP3 H2 316 4.534 0.277 2.932 -0.6769 -0.3967 -1.5179 25TIP3 OH2 317 0.406 2.606 3.040 -0.0767 -0.2491 -0.5019 25TIP3 H1 318 0.315 2.614 3.069 0.1115 0.1009 -0.0156 25TIP3 H2 319 0.404 2.635 2.949 -0.3776 0.1476 -0.3687 26TIP3 OH2 320 2.834 2.121 3.562 0.2230 0.0733 -0.2039 26TIP3 H1 321 2.896 2.161 3.623 -0.1655 -0.4172 0.5260 26TIP3 H2 322 2.880 2.121 3.478 1.0820 0.0042 0.2560 27TIP3 OH2 323 2.566 4.313 2.216 -0.0496 0.3440 -0.2660 27TIP3 H1 324 2.590 4.351 2.132 0.6661 -2.1624 -1.2817 27TIP3 H2 325 2.480 4.273 2.201 -0.0688 0.1676 0.2683 28TIP3 OH2 326 4.670 2.804 1.933 0.5962 0.2413 0.0841 28TIP3 H1 327 4.652 2.742 1.862 1.5233 -0.2723 0.2891 28TIP3 H2 328 4.669 2.890 1.891 0.0311 0.0372 -0.3381 29TIP3 OH2 329 0.617 1.908 4.200 0.3146 -0.4464 0.4318 29TIP3 H1 330 0.646 1.861 4.122 -0.2649 -0.5218 0.2610 29TIP3 H2 331 0.624 2.001 4.176 -0.4239 -0.4794 0.0852 30TIP3 OH2 332 0.694 4.624 0.714 0.1578 0.2491 -0.6921 30TIP3 H1 333 0.642 4.547 0.737 0.1044 0.6643 0.7005 30TIP3 H2 334 0.755 4.593 0.648 -0.2858 -0.8348 -0.6152 31TIP3 OH2 335 2.050 3.159 1.223 0.1233 0.4786 -0.2023 31TIP3 H1 336 1.972 3.142 1.170 -0.0859 1.0288 -0.0723 31TIP3 H2 337 2.019 3.156 1.314 0.2072 0.9322 -0.1587 32TIP3 OH2 338 1.099 0.813 0.607 0.3147 0.1288 0.1577 32TIP3 H1 339 1.120 0.906 0.599 2.0322 -0.0953 1.3875 32TIP3 H2 340 1.013 0.811 0.650 -0.5049 1.1109 -1.3506 33TIP3 OH2 341 0.786 3.919 0.593 0.7116 0.3364 0.2872 33TIP3 H1 342 0.856 3.855 0.601 0.1999 -0.3506 -0.5023 33TIP3 H2 343 0.749 3.903 0.505 -1.9540 -0.9527 1.5100 34TIP3 OH2 344 4.469 2.341 3.844 0.3241 0.1850 -0.2232 34TIP3 H1 345 4.425 2.264 3.878 -0.0134 0.5330 0.1452 34TIP3 H2 346 4.403 2.411 3.850 1.3140 1.0345 1.6144 35TIP3 OH2 347 2.419 4.003 4.034 0.3051 0.0213 -0.2938 35TIP3 H1 348 2.325 4.019 4.034 -0.2436 -2.7208 0.2365 35TIP3 H2 349 2.439 3.978 3.943 0.1452 -1.1470 -0.0190 36TIP3 OH2 350 1.843 3.840 1.244 0.1200 0.4595 0.0662 36TIP3 H1 351 1.911 3.881 1.297 -0.3500 -0.7165 1.6712 36TIP3 H2 352 1.804 3.775 1.302 -0.4867 -0.8580 -1.7359 37TIP3 OH2 353 1.070 4.822 3.953 -0.1249 -0.2155 0.8682 37TIP3 H1 354 1.057 4.727 3.956 -1.2924 -0.1289 -0.5571 37TIP3 H2 355 0.981 0.020 3.953 0.2942 0.8441 0.6139 38TIP3 OH2 356 0.755 1.474 2.134 -0.3028 -0.2950 -0.6613 38TIP3 H1 357 0.682 1.411 2.136 1.0106 -1.8761 -0.0826 38TIP3 H2 358 0.747 1.523 2.215 -0.1232 -1.2143 -0.0715 39TIP3 OH2 359 2.292 4.205 0.356 0.1062 0.6408 0.2425 39TIP3 H1 360 2.364 4.220 0.416 -1.0370 -0.5365 1.9926 39TIP3 H2 361 2.309 4.119 0.318 0.7460 1.3156 -1.0692 40TIP3 OH2 362 2.677 0.057 3.903 -0.0300 -0.0275 0.6104 40TIP3 H1 363 2.754 0.053 3.960 0.6264 0.6477 -0.2099 40TIP3 H2 364 2.697 4.836 3.831 -0.2219 0.2444 0.3297 41TIP3 OH2 365 0.403 3.217 3.367 0.4911 -0.4469 0.2722 41TIP3 H1 366 0.433 3.205 3.457 -1.4760 1.0600 1.2058 41TIP3 H2 367 0.318 3.261 3.376 0.3924 0.0315 -2.3302 42TIP3 OH2 368 4.260 0.896 3.429 0.4528 -0.0984 0.5278 42TIP3 H1 369 4.201 0.958 3.472 1.0803 0.9024 -0.0070 42TIP3 H2 370 4.247 0.814 3.476 1.1999 0.9815 2.7585 43TIP3 OH2 371 3.437 2.353 2.727 0.0589 0.0289 -0.5781 43TIP3 H1 372 3.498 2.370 2.799 0.5360 1.0367 -1.1948 43TIP3 H2 373 3.393 2.437 2.714 1.5331 0.5379 -2.8613 44TIP3 OH2 374 1.017 1.316 4.234 -1.0322 0.1403 -0.5837 44TIP3 H1 375 0.938 1.370 4.237 -0.0157 1.6713 -0.1743 44TIP3 H2 376 1.003 1.250 4.302 -2.0646 0.2331 -0.6922 45TIP3 OH2 377 1.043 4.230 1.177 0.2027 0.0952 0.2973 45TIP3 H1 378 0.988 4.173 1.123 0.9730 0.9515 -1.4648 45TIP3 H2 379 1.107 4.172 1.217 0.3338 -0.4125 -0.6365 46TIP3 OH2 380 2.701 1.492 3.459 0.2606 -0.2089 0.3667 46TIP3 H1 381 2.667 1.553 3.394 1.3953 0.0569 -0.0159 46TIP3 H2 382 2.790 1.524 3.477 0.0318 -0.4016 1.9074 47TIP3 OH2 383 4.793 3.434 2.056 0.3874 -0.8187 -0.3928 47TIP3 H1 384 0.017 3.492 2.012 1.3730 -0.6160 1.2117 47TIP3 H2 385 0.009 3.366 2.096 -0.2698 -0.0976 1.8674 48TIP3 OH2 386 2.990 0.724 0.392 -0.2843 0.2923 -0.2498 48TIP3 H1 387 2.964 0.809 0.430 -1.1831 -0.2134 0.3070 48TIP3 H2 388 2.924 0.663 0.425 1.0490 -0.8600 0.3250 49TIP3 OH2 389 2.174 4.089 4.134 0.2294 0.2475 0.1548 49TIP3 H1 390 2.208 4.173 4.102 0.6422 -0.0439 -0.1856 49TIP3 H2 391 2.079 4.096 4.123 0.3328 0.2872 -0.8336 50TIP3 OH2 392 3.311 4.213 2.838 0.2831 0.2002 0.0333 50TIP3 H1 393 3.338 4.290 2.789 -1.0146 0.7227 0.1020 50TIP3 H2 394 3.216 4.221 2.845 0.0384 -1.7290 -0.5154 51TIP3 OH2 395 1.503 2.579 1.685 -0.0448 0.6565 -0.0076 51TIP3 H1 396 1.428 2.638 1.672 -1.5108 -1.0741 0.1135 51TIP3 H2 397 1.512 2.573 1.780 -1.2679 -0.8719 0.0492 52TIP3 OH2 398 0.287 1.604 0.332 0.1437 -0.7394 0.0005 52TIP3 H1 399 0.230 1.537 0.295 0.5088 -1.2480 0.3362 52TIP3 H2 400 0.355 1.617 0.266 0.8685 -1.7403 0.5178 53TIP3 OH2 401 1.979 3.476 1.238 -0.0164 0.1834 -0.2528 53TIP3 H1 402 1.888 3.457 1.215 -0.7428 1.7619 1.1396 53TIP3 H2 403 2.021 3.391 1.240 -1.6865 -0.6755 -0.0107 54TIP3 OH2 404 0.108 2.244 2.477 0.9087 -0.1554 0.2566 54TIP3 H1 405 0.152 2.307 2.535 0.8624 -1.4548 1.7617 54TIP3 H2 406 0.037 2.208 2.530 -0.8258 0.5267 -1.5185 55TIP3 OH2 407 3.245 1.236 4.022 0.0202 0.3224 0.3681 55TIP3 H1 408 3.307 1.303 3.995 1.5103 -1.7053 -1.6936 55TIP3 H2 409 3.300 1.165 4.056 -1.2926 -0.8390 0.1481 56TIP3 OH2 410 1.256 1.911 4.398 -0.2156 -0.3141 0.2253 56TIP3 H1 411 1.165 1.886 4.417 0.0235 -0.3520 1.3600 56TIP3 H2 412 1.290 1.944 4.481 0.3149 1.2596 -0.5616 57TIP3 OH2 413 1.111 2.325 1.726 -0.0979 0.9087 -0.3590 57TIP3 H1 414 1.129 2.264 1.655 -0.3811 2.5034 -1.8700 57TIP3 H2 415 1.084 2.270 1.800 0.0454 -0.7802 -1.5323 58TIP3 OH2 416 1.074 4.344 2.655 0.1730 -0.0434 0.0866 58TIP3 H1 417 0.986 4.312 2.636 0.3127 -0.6488 0.4023 58TIP3 H2 418 1.122 4.265 2.681 0.6933 0.3465 0.3212 59TIP3 OH2 419 1.268 0.026 0.595 -0.6078 -0.1555 0.0901 59TIP3 H1 420 1.261 0.050 0.503 0.1689 1.8190 0.4966 59TIP3 H2 421 1.208 0.086 0.640 -0.3899 -0.5686 0.9499 60TIP3 OH2 422 4.390 4.617 2.053 -0.1389 -0.1398 -0.6105 60TIP3 H1 423 4.391 4.554 1.982 1.8521 -1.2739 0.3488 60TIP3 H2 424 4.351 4.570 2.127 2.6561 -0.8501 0.5301 61TIP3 OH2 425 2.181 1.364 2.671 -0.0720 0.0268 -0.0739 61TIP3 H1 426 2.232 1.284 2.658 -1.2345 -0.6847 -0.3896 61TIP3 H2 427 2.176 1.373 2.766 -2.0985 -1.7588 0.0672 62TIP3 OH2 428 1.249 3.256 2.986 -0.2736 -0.0529 0.5460 62TIP3 H1 429 1.224 3.295 3.070 -0.3215 1.3624 -0.0915 62TIP3 H2 430 1.323 3.309 2.956 0.7190 -1.4667 0.3695 63TIP3 OH2 431 3.771 3.494 2.268 -0.1709 -0.2263 0.3334 63TIP3 H1 432 3.698 3.551 2.244 0.0528 -0.3097 -0.5688 63TIP3 H2 433 3.849 3.545 2.246 0.0487 -0.3128 0.8849 64TIP3 OH2 434 0.060 1.364 2.749 0.5683 -0.3844 1.0371 64TIP3 H1 435 0.071 1.287 2.804 0.4418 -0.7427 0.5674 64TIP3 H2 436 4.809 1.393 2.766 0.2249 -1.0239 0.3552 65TIP3 OH2 437 4.829 4.689 3.785 0.1083 -0.0563 -0.2546 65TIP3 H1 438 0.018 4.775 3.753 -0.4314 -1.0636 -3.8807 65TIP3 H2 439 4.733 4.693 3.785 0.0327 0.1244 2.2951 66TIP3 OH2 440 2.053 0.877 3.011 0.0970 0.3797 0.2616 66TIP3 H1 441 1.958 0.862 3.011 0.1080 0.2866 1.3663 66TIP3 H2 442 2.090 0.793 3.039 0.4817 0.6105 0.4372 67TIP3 OH2 443 3.263 1.522 1.793 0.0585 0.3479 -0.4262 67TIP3 H1 444 3.314 1.598 1.764 0.8855 0.5964 1.5489 67TIP3 H2 445 3.172 1.553 1.795 -0.1767 0.1421 -3.1678 68TIP3 OH2 446 0.497 1.956 1.118 0.3829 0.0156 -0.0536 68TIP3 H1 447 0.526 2.044 1.094 0.1651 0.1626 0.2100 68TIP3 H2 448 0.464 1.966 1.207 0.9784 -0.4760 0.2272 69TIP3 OH2 449 2.591 0.853 0.007 -0.3718 -0.2580 -0.7993 69TIP3 H1 450 2.560 0.762 0.005 -0.0877 -0.3533 -1.2053 69TIP3 H2 451 2.519 0.903 0.043 -0.5233 -0.6520 -0.5499 70TIP3 OH2 452 4.679 2.542 0.798 0.0915 0.1620 0.5165 70TIP3 H1 453 4.712 2.461 0.837 2.5758 0.8236 -0.0030 70TIP3 H2 454 4.613 2.512 0.735 -0.5715 -1.2560 1.8059 71TIP3 OH2 455 2.341 3.236 3.116 0.6248 0.5371 0.3878 71TIP3 H1 456 2.286 3.236 3.037 -1.2946 3.0071 1.5947 71TIP3 H2 457 2.344 3.144 3.142 -0.2107 -0.0965 -1.5338 72TIP3 OH2 458 2.404 1.224 4.762 -0.1623 -0.0791 0.2354 72TIP3 H1 459 2.488 1.217 4.716 0.8553 0.6590 1.8911 72TIP3 H2 460 2.424 1.201 0.014 -1.8837 -0.4189 0.5678 73TIP3 OH2 461 0.697 3.567 3.450 0.3055 -0.2394 -0.1854 73TIP3 H1 462 0.615 3.572 3.498 -0.1853 0.8788 -1.0812 73TIP3 H2 463 0.758 3.620 3.501 0.1525 -0.1562 -0.0875 74TIP3 OH2 464 3.581 1.028 0.333 0.3404 -0.3279 0.1423 74TIP3 H1 465 3.550 0.938 0.324 0.0727 -0.2552 0.3024 74TIP3 H2 466 3.675 1.020 0.350 -0.0630 -0.6961 2.4879 75TIP3 OH2 467 3.566 1.566 4.625 0.1142 -0.2879 -0.2580 75TIP3 H1 468 3.612 1.570 4.708 -1.7056 0.8341 0.7551 75TIP3 H2 469 3.549 1.473 4.611 0.3974 -0.4874 0.6613 76TIP3 OH2 470 1.631 0.308 2.820 0.8306 -0.1495 -0.6382 76TIP3 H1 471 1.561 0.248 2.794 0.5261 -0.3572 0.5948 76TIP3 H2 472 1.621 0.316 2.915 1.9532 0.4953 -0.5645 77TIP3 OH2 473 3.609 0.544 2.680 -0.8484 -0.1226 -0.0813 77TIP3 H1 474 3.577 0.513 2.765 -0.1190 -0.2737 0.1413 77TIP3 H2 475 3.659 0.623 2.701 -2.4495 1.1007 -0.6099 78TIP3 OH2 476 0.138 0.416 4.324 0.2030 0.1827 0.5888 78TIP3 H1 477 0.084 0.342 4.296 -0.5273 -0.7004 3.8914 78TIP3 H2 478 0.223 0.401 4.284 -0.2209 -1.9083 0.3689 79TIP3 OH2 479 3.615 4.001 1.901 0.5845 0.3840 -0.0010 79TIP3 H1 480 3.665 3.943 1.958 -0.1325 -0.7769 -0.5187 79TIP3 H2 481 3.603 4.081 1.952 0.2665 -0.4940 1.3233 80TIP3 OH2 482 2.563 4.664 0.378 -0.4987 -0.2249 -0.1439 80TIP3 H1 483 2.489 4.640 0.434 -1.6832 0.4047 -1.3876 80TIP3 H2 484 2.624 4.591 0.386 -0.9795 -0.4993 1.3464 81TIP3 OH2 485 3.332 2.132 4.104 -0.1917 0.1293 0.2344 81TIP3 H1 486 3.324 2.224 4.129 0.9128 0.4497 -0.5127 81TIP3 H2 487 3.403 2.097 4.158 -0.3246 -0.1755 0.2193 82TIP3 OH2 488 2.611 2.519 1.207 0.1428 -0.1430 0.2499 82TIP3 H1 489 2.539 2.582 1.209 0.5630 0.5864 -2.6320 82TIP3 H2 490 2.623 2.493 1.298 -1.9089 1.8084 1.1758 83TIP3 OH2 491 4.525 2.943 2.302 0.0479 -0.0954 -0.4393 83TIP3 H1 492 4.568 2.861 2.278 -0.6602 -0.9725 1.1954 83TIP3 H2 493 4.445 2.944 2.250 0.5797 0.1217 -1.2836 84TIP3 OH2 494 4.098 1.252 3.804 -0.1020 -0.2698 0.3554 84TIP3 H1 495 4.146 1.171 3.825 -1.1965 -1.7473 -2.3235 84TIP3 H2 496 4.078 1.244 3.711 -2.0978 2.1491 0.4862 85TIP3 OH2 497 3.952 3.053 1.364 -0.3000 -0.2990 -0.1052 85TIP3 H1 498 4.015 2.982 1.381 0.1699 0.2576 0.5239 85TIP3 H2 499 3.896 3.054 1.441 -0.4126 -0.0898 -0.1899 86TIP3 OH2 500 1.097 4.664 3.687 -0.2904 -0.1941 -0.3387 86TIP3 H1 501 1.137 4.579 3.706 3.9564 1.4586 -0.9232 86TIP3 H2 502 1.089 4.706 3.773 -1.7165 -0.7924 -0.1358 87TIP3 OH2 503 0.485 3.330 1.479 0.4081 0.4428 0.4531 87TIP3 H1 504 0.415 3.328 1.543 0.6369 0.2496 0.7003 87TIP3 H2 505 0.501 3.423 1.463 -0.6199 0.4820 -0.4026 88TIP3 OH2 506 2.756 2.585 3.190 -0.1682 -0.0993 0.8399 88TIP3 H1 507 2.773 2.640 3.113 0.3240 -0.4680 0.6750 88TIP3 H2 508 2.741 2.498 3.154 1.3184 -0.5434 1.2170 89TIP3 OH2 509 0.054 2.058 4.453 -0.2455 0.4450 0.1925 89TIP3 H1 510 0.025 2.038 4.542 0.1326 -0.7292 0.0607 89TIP3 H2 511 0.082 2.150 4.457 -1.2282 0.7271 1.0145 90TIP3 OH2 512 0.505 0.639 4.422 0.5546 -0.1277 0.1662 90TIP3 H1 513 0.480 0.589 4.500 -2.4587 -0.3894 -0.8320 90TIP3 H2 514 0.426 0.689 4.399 1.0533 -0.5977 -3.0793 91TIP3 OH2 515 1.255 4.324 0.490 0.1521 0.4939 -0.0942 91TIP3 H1 516 1.319 4.270 0.537 1.3228 1.1703 -0.8596 91TIP3 H2 517 1.184 4.263 0.468 1.3165 -0.6928 -0.7184 92TIP3 OH2 518 4.589 1.328 1.580 -0.2971 -0.2807 -0.1814 92TIP3 H1 519 4.517 1.276 1.615 -0.4586 -0.5682 -0.9123 92TIP3 H2 520 4.622 1.277 1.506 -0.1653 0.4440 -0.6333 93TIP3 OH2 521 3.495 0.027 3.005 0.1868 0.1283 -0.1067 93TIP3 H1 522 3.578 0.073 3.018 -0.6510 1.4850 0.7145 93TIP3 H2 523 3.475 4.827 3.090 0.0427 -0.3126 -0.3378 94TIP3 OH2 524 1.044 3.803 0.314 0.6473 0.4795 -0.1896 94TIP3 H1 525 0.954 3.780 0.336 0.9901 0.9394 1.8697 94TIP3 H2 526 1.088 3.719 0.301 0.2413 0.2162 0.1264 95TIP3 OH2 527 4.083 2.667 0.688 -0.3092 -0.6970 0.0695 95TIP3 H1 528 4.147 2.681 0.757 -0.8313 -1.4016 0.7180 95TIP3 H2 529 4.016 2.734 0.702 -0.4774 -0.9167 0.3298 96TIP3 OH2 530 3.207 1.522 4.239 0.1459 -0.0913 -0.1283 96TIP3 H1 531 3.210 1.510 4.144 -0.9450 -2.5272 0.0811 96TIP3 H2 532 3.114 1.531 4.259 0.2756 -0.6719 0.7959 97TIP3 OH2 533 2.630 3.737 0.157 -0.7103 -0.0770 0.3517 97TIP3 H1 534 2.712 3.784 0.143 -2.0599 2.1549 -0.8198 97TIP3 H2 535 2.631 3.712 0.249 0.3291 1.9066 0.9276 98TIP3 OH2 536 4.121 1.954 3.940 0.2300 0.1810 0.2501 98TIP3 H1 537 4.033 1.992 3.941 0.3657 0.5296 -0.6823 98TIP3 H2 538 4.119 1.890 4.012 -0.6415 0.4915 0.5232 99TIP3 OH2 539 2.638 2.288 3.642 0.1867 -0.2693 0.4109 99TIP3 H1 540 2.699 2.220 3.614 -0.4265 -0.3550 -0.7796 99TIP3 H2 541 2.624 2.342 3.564 0.3433 0.9965 1.2250 100TIP3 OH2 542 1.707 0.453 1.618 -0.5178 0.7306 0.3188 100TIP3 H1 543 1.788 0.496 1.591 -1.3264 0.8695 -2.1787 100TIP3 H2 544 1.708 0.457 1.713 1.7135 1.9957 0.3093 101TIP3 OH2 545 2.931 1.362 2.885 -0.2890 0.2690 0.3733 101TIP3 H1 546 2.901 1.453 2.880 -0.1083 0.3436 0.5978 101TIP3 H2 547 3.025 1.367 2.868 -0.1960 0.1809 0.8467 102TIP3 OH2 548 1.009 0.114 0.979 -0.2044 0.6430 0.2129 102TIP3 H1 549 0.994 0.020 0.975 -1.0454 0.7898 -0.2667 102TIP3 H2 550 0.935 0.149 1.029 -0.4918 1.1719 -0.5635 103TIP3 OH2 551 2.136 3.028 4.429 -0.2884 -0.7277 0.1789 103TIP3 H1 552 2.049 3.010 4.463 -0.4517 -0.7629 -0.2520 103TIP3 H2 553 2.156 2.952 4.374 -0.3066 -0.3635 -0.3415 104TIP3 OH2 554 0.552 1.483 3.231 -0.1343 -0.0007 -0.0066 104TIP3 H1 555 0.570 1.560 3.286 2.5288 0.2450 -1.0480 104TIP3 H2 556 0.520 1.520 3.149 -1.6616 -0.2297 0.4493 105TIP3 OH2 557 2.036 3.815 1.048 -0.3521 0.2443 0.1944 105TIP3 H1 558 1.979 3.824 1.125 0.0098 1.0803 0.3696 105TIP3 H2 559 2.060 3.904 1.025 -2.8747 0.3047 -2.7661 106TIP3 OH2 560 1.337 0.438 2.911 0.2009 0.0848 0.3096 106TIP3 H1 561 1.396 0.401 2.978 0.5266 -1.8444 -0.9648 106TIP3 H2 562 1.379 0.416 2.828 -1.2571 0.5644 -0.5802 107TIP3 OH2 563 1.686 2.115 4.355 -0.2156 0.1650 0.0016 107TIP3 H1 564 1.673 2.158 4.270 -0.2737 0.3507 0.1028 107TIP3 H2 565 1.744 2.175 4.403 1.1469 -0.7041 -0.4871 108TIP3 OH2 566 2.821 2.076 1.458 0.3383 0.4265 0.2064 108TIP3 H1 567 2.865 1.993 1.439 0.4229 0.2299 1.2419 108TIP3 H2 568 2.749 2.079 1.394 1.4720 0.4848 -1.1296 109TIP3 OH2 569 0.788 3.568 4.743 -0.0711 -0.0073 0.4226 109TIP3 H1 570 0.842 3.633 4.697 -1.0362 -1.0466 -2.4345 109TIP3 H2 571 0.698 3.595 4.723 -0.4915 -1.8726 -0.3868 110TIP3 OH2 572 0.759 1.529 1.408 0.4665 -0.2000 0.2409 110TIP3 H1 573 0.670 1.552 1.383 -0.6272 -0.9216 3.0784 110TIP3 H2 574 0.804 1.614 1.413 0.0576 0.1557 -1.4246 111TIP3 OH2 575 0.367 4.176 2.851 -0.1419 0.3821 -0.0499 111TIP3 H1 576 0.451 4.140 2.877 -0.4912 -1.4343 -1.2361 111TIP3 H2 577 0.388 4.243 2.786 0.3969 -0.7838 -1.1270 112TIP3 OH2 578 4.458 3.845 0.887 -0.1720 0.3108 0.5411 112TIP3 H1 579 4.537 3.894 0.864 -0.7740 0.1997 -2.1631 112TIP3 H2 580 4.414 3.830 0.803 -1.0423 -3.1322 1.4316 113TIP3 OH2 581 4.314 0.584 3.169 0.0312 0.2103 0.1822 113TIP3 H1 582 4.220 0.605 3.176 -0.3573 -1.7188 1.5093 113TIP3 H2 583 4.326 0.510 3.228 2.5467 0.8208 0.5390 114TIP3 OH2 584 3.608 3.774 2.379 -0.2014 -0.0761 -0.2313 114TIP3 H1 585 3.580 3.864 2.365 -0.6565 -0.1109 0.4026 114TIP3 H2 586 3.588 3.729 2.297 -0.4946 0.2722 -0.3526 115TIP3 OH2 587 0.302 0.180 0.993 -0.1338 0.1873 -0.5827 115TIP3 H1 588 0.244 0.133 1.053 -0.0254 -1.1014 -1.4391 115TIP3 H2 589 0.318 0.118 0.922 2.3850 0.4438 -0.3313 116TIP3 OH2 590 0.106 2.705 2.418 -0.6128 0.2748 0.2270 116TIP3 H1 591 0.052 2.636 2.380 -1.1308 0.7912 0.0141 116TIP3 H2 592 0.050 2.782 2.418 -0.2855 0.5227 1.1423 117TIP3 OH2 593 3.994 2.415 3.902 0.3629 0.1519 0.0343 117TIP3 H1 594 3.913 2.463 3.886 1.0285 1.4010 0.3324 117TIP3 H2 595 3.972 2.356 3.974 -1.1262 -1.7237 -1.8210 118TIP3 OH2 596 2.362 1.491 1.253 -0.0625 0.3252 0.5573 118TIP3 H1 597 2.363 1.556 1.323 0.8144 0.4929 0.4037 118TIP3 H2 598 2.278 1.447 1.262 -0.1598 0.6720 1.4182 119TIP3 OH2 599 2.544 2.185 4.561 0.6364 0.1981 -0.1039 119TIP3 H1 600 2.462 2.138 4.544 0.2371 0.7658 0.1961 119TIP3 H2 601 2.519 2.254 4.622 1.5008 -0.1171 0.6342 120TIP3 OH2 602 4.029 4.489 1.382 -0.4828 0.0503 -0.1000 120TIP3 H1 603 4.108 4.516 1.428 -0.2320 0.9051 -1.0155 120TIP3 H2 604 4.007 4.562 1.325 -1.5062 -0.4782 -0.4172 121TIP3 OH2 605 3.294 3.136 2.930 -0.2137 0.4663 0.2630 121TIP3 H1 606 3.348 3.070 2.972 1.9121 1.6756 -0.4130 121TIP3 H2 607 3.249 3.180 3.002 -0.1676 -0.4491 0.8638 122TIP3 OH2 608 1.185 0.866 2.610 -0.2693 0.2842 -0.4527 122TIP3 H1 609 1.229 0.795 2.656 0.1432 0.9999 0.2796 122TIP3 H2 610 1.255 0.912 2.563 -0.5975 -0.0671 -1.3123 123TIP3 OH2 611 0.035 3.015 3.539 -0.1672 -0.1853 -0.1029 123TIP3 H1 612 0.069 2.994 3.452 -0.1341 -1.1476 0.1332 123TIP3 H2 613 4.779 2.998 3.533 -0.0047 -1.3348 0.3499 124TIP3 OH2 614 0.031 3.299 4.418 0.4285 0.1870 0.0035 124TIP3 H1 615 4.784 3.336 4.396 -0.3620 -1.8152 -0.5360 124TIP3 H2 616 0.046 3.325 4.509 -1.8802 -1.3616 0.8964 125TIP3 OH2 617 0.742 4.165 1.229 0.0775 -0.0012 0.0440 125TIP3 H1 618 0.829 4.138 1.199 -0.4914 -0.2614 -1.4998 125TIP3 H2 619 0.708 4.219 1.158 -0.5171 1.1958 1.2082 126TIP3 OH2 620 1.040 0.513 0.021 -0.0145 0.6468 -0.1071 126TIP3 H1 621 1.113 0.480 4.806 0.5294 0.6250 0.6378 126TIP3 H2 622 1.014 0.595 4.816 -0.2469 0.1286 -0.9805 127TIP3 OH2 623 1.666 2.129 0.589 0.2276 -0.3970 0.0785 127TIP3 H1 624 1.647 2.136 0.495 -0.3400 -0.3110 0.1951 127TIP3 H2 625 1.756 2.097 0.593 0.5884 0.4873 -0.4977 128TIP3 OH2 626 0.961 4.430 1.566 -0.3157 0.2508 0.2350 128TIP3 H1 627 0.971 4.498 1.499 -0.1971 0.7928 0.7974 128TIP3 H2 628 0.902 4.469 1.631 -2.2415 -1.0967 -0.6325 129TIP3 OH2 629 2.589 3.366 2.438 -0.2806 -0.4752 -0.1011 129TIP3 H1 630 2.613 3.361 2.346 1.1419 -0.3051 0.2261 129TIP3 H2 631 2.510 3.419 2.440 0.2883 0.4519 -1.1301 130TIP3 OH2 632 3.408 1.755 1.496 -0.0553 -0.2085 0.4250 130TIP3 H1 633 3.460 1.820 1.448 -3.1425 -0.0270 -3.1412 130TIP3 H2 634 3.461 1.676 1.495 1.5951 0.8609 0.1637 131TIP3 OH2 635 1.843 1.551 1.037 0.5809 0.0251 -0.1307 131TIP3 H1 636 1.758 1.535 0.996 0.4671 2.9249 -1.2850 131TIP3 H2 637 1.902 1.488 0.995 -0.4631 -0.1421 -1.4154 132TIP3 OH2 638 1.891 1.420 3.054 0.4090 -0.5106 0.1622 132TIP3 H1 639 1.876 1.467 2.972 -0.8136 -0.7452 0.2194 132TIP3 H2 640 1.915 1.332 3.027 2.5864 0.0635 0.0568 133TIP3 OH2 641 3.101 4.379 3.867 0.2934 0.6101 -0.0937 133TIP3 H1 642 3.165 4.437 3.826 0.3889 2.0311 1.9363 133TIP3 H2 643 3.063 4.431 3.938 0.8915 -2.0206 2.3089 134TIP3 OH2 644 1.773 2.080 1.382 0.2513 0.9980 0.3481 134TIP3 H1 645 1.844 2.143 1.371 1.7400 -0.6641 -0.0293 134TIP3 H2 646 1.750 2.053 1.292 -1.2381 1.8885 0.4343 135TIP3 OH2 647 4.515 4.238 4.345 -0.0909 0.0086 -0.2401 135TIP3 H1 648 4.519 4.285 4.262 0.3383 -1.2196 -0.9555 135TIP3 H2 649 4.604 4.204 4.356 0.2916 1.4700 1.5441 136TIP3 OH2 650 4.482 2.872 3.805 -0.2455 0.0098 0.0521 136TIP3 H1 651 4.523 2.833 3.729 1.3407 0.0186 0.8534 136TIP3 H2 652 4.482 2.803 3.871 -0.0679 0.4872 0.5613 137TIP3 OH2 653 4.520 3.172 3.778 -0.0836 0.8087 0.8628 137TIP3 H1 654 4.448 3.166 3.715 1.3352 0.3941 -0.7847 137TIP3 H2 655 4.513 3.093 3.831 0.5861 -0.5553 -0.9495 138TIP3 OH2 656 2.281 2.121 1.297 -0.1490 -0.5130 -0.0491 138TIP3 H1 657 2.271 2.038 1.249 0.7263 -0.8963 0.4209 138TIP3 H2 658 2.269 2.097 1.389 3.6196 -0.8322 0.4959 139TIP3 OH2 659 0.821 4.413 4.583 -0.4393 -0.0591 -0.0302 139TIP3 H1 660 0.889 4.428 4.517 -1.1185 0.0480 -0.7243 139TIP3 H2 661 0.837 4.323 4.612 -0.4092 -0.2766 -0.6876 140TIP3 OH2 662 4.750 0.437 3.542 -0.1804 -0.0881 -0.0498 140TIP3 H1 663 4.834 0.452 3.499 -0.7403 -1.0251 -1.5699 140TIP3 H2 664 4.686 0.434 3.470 -1.3696 -0.3925 0.9748 141TIP3 OH2 665 3.611 0.364 0.533 -0.1976 -0.6481 -0.1486 141TIP3 H1 666 3.570 0.418 0.466 -0.5120 1.0919 1.3704 141TIP3 H2 667 3.704 0.363 0.511 -0.2914 -0.0792 -0.5842 142TIP3 OH2 668 1.530 1.630 3.876 -0.1619 0.1787 -0.1781 142TIP3 H1 669 1.622 1.616 3.899 -0.0197 0.4749 -0.5626 142TIP3 H2 670 1.485 1.552 3.910 0.3916 -0.4864 -0.9336 143TIP3 OH2 671 1.428 2.525 3.424 0.2500 -0.8523 0.2891 143TIP3 H1 672 1.447 2.431 3.420 -0.7655 -1.0523 -0.1763 143TIP3 H2 673 1.476 2.561 3.349 0.4192 -1.0406 0.3043 144TIP3 OH2 674 3.357 4.428 4.697 -0.3862 0.1371 0.3097 144TIP3 H1 675 3.314 4.512 4.717 -0.4199 -0.0399 0.9955 144TIP3 H2 676 3.356 4.380 4.779 2.8957 0.9037 0.9355 145TIP3 OH2 677 4.133 0.532 0.300 0.3638 0.3250 0.1097 145TIP3 H1 678 4.073 0.459 0.286 2.3240 -1.6364 1.4286 145TIP3 H2 679 4.150 0.532 0.394 1.7454 1.3667 -0.1070 146TIP3 OH2 680 2.674 4.436 0.250 -0.0519 -0.1663 0.2222 146TIP3 H1 681 2.627 4.425 0.167 1.8687 -1.5479 -0.7630 146TIP3 H2 682 2.733 4.360 0.254 1.0117 0.6967 2.0971 147TIP3 OH2 683 3.382 1.103 0.884 -0.7923 -0.2275 0.1158 147TIP3 H1 684 3.299 1.131 0.923 -0.0128 2.2170 0.1854 147TIP3 H2 685 3.359 1.071 0.798 -2.0015 -1.3193 0.8106 148TIP3 OH2 686 2.206 4.452 0.756 0.1002 -0.0612 -0.1719 148TIP3 H1 687 2.129 4.452 0.814 -0.7482 0.3791 -1.2641 148TIP3 H2 688 2.269 4.395 0.800 -0.7585 -0.2412 0.8728 149TIP3 OH2 689 3.643 3.136 0.386 -0.0052 0.5395 -0.3260 149TIP3 H1 690 3.623 3.043 0.388 -1.5307 0.8629 0.2881 149TIP3 H2 691 3.736 3.141 0.409 0.4774 -0.9044 -1.7797 150TIP3 OH2 692 4.475 4.495 4.500 -0.3332 0.5551 -0.3355 150TIP3 H1 693 4.417 4.433 4.456 0.0157 0.2349 -0.3476 150TIP3 H2 694 4.510 4.446 4.574 -2.0001 1.5147 1.1515 151TIP3 OH2 695 4.664 3.698 2.480 -0.3004 0.0275 -0.2007 151TIP3 H1 696 4.755 3.714 2.457 -0.6386 1.2079 -0.8271 151TIP3 H2 697 4.660 3.710 2.575 -0.0256 1.1676 -0.3251 152TIP3 OH2 698 3.508 3.336 2.292 0.1198 0.3179 -0.1432 152TIP3 H1 699 3.498 3.426 2.260 -0.3359 0.2761 -0.1224 152TIP3 H2 700 3.559 3.345 2.373 -0.0324 0.5671 -0.0722 153TIP3 OH2 701 0.546 2.048 4.567 -0.3064 0.4144 -0.3984 153TIP3 H1 702 0.520 2.023 4.479 -1.2042 -1.0129 0.2424 153TIP3 H2 703 0.464 2.060 4.614 0.1572 0.0187 0.5423 154TIP3 OH2 704 3.931 3.824 3.365 0.5472 0.0670 0.4838 154TIP3 H1 705 3.980 3.892 3.410 0.2324 0.0210 0.9067 154TIP3 H2 706 3.977 3.743 3.385 0.4091 0.0472 0.7206 155TIP3 OH2 707 4.524 2.211 1.702 -0.3752 0.1627 0.0623 155TIP3 H1 708 4.486 2.146 1.761 -0.6233 2.2416 2.3537 155TIP3 H2 709 4.450 2.265 1.674 0.0615 0.5122 -0.4391 156TIP3 OH2 710 2.463 4.183 3.307 0.0520 -0.0576 0.6774 156TIP3 H1 711 2.464 4.278 3.304 -0.4421 0.0177 2.1226 156TIP3 H2 712 2.554 4.157 3.317 0.2555 0.2113 -0.3420 157TIP3 OH2 713 1.516 3.085 2.216 0.3666 0.8118 -0.0439 157TIP3 H1 714 1.479 3.023 2.278 -1.0379 0.6756 -0.9587 157TIP3 H2 715 1.455 3.159 2.216 -1.5009 -0.4964 -3.4447 158TIP3 OH2 716 1.389 2.133 4.707 -0.4621 0.1585 0.2540 158TIP3 H1 717 1.441 2.072 4.655 -1.2921 -1.7514 1.5539 158TIP3 H2 718 1.307 2.142 4.658 -0.0775 0.8328 -0.2922 159TIP3 OH2 719 2.777 2.021 2.258 0.3243 0.2227 -0.5945 159TIP3 H1 720 2.862 2.031 2.299 1.2322 -1.3269 -1.9653 159TIP3 H2 721 2.731 1.958 2.314 0.1885 0.8227 -0.0243 160TIP3 OH2 722 2.177 1.942 1.532 0.0530 -0.3561 0.1009 160TIP3 H1 723 2.189 1.986 1.616 0.9153 0.7775 -0.5797 160TIP3 H2 724 2.082 1.932 1.524 -0.0594 -0.1486 1.0429 161TIP3 OH2 725 2.323 0.675 3.505 -0.0865 -0.2370 0.0158 161TIP3 H1 726 2.357 0.596 3.546 0.1442 0.2007 0.6853 161TIP3 H2 727 2.228 0.666 3.510 -0.0591 -0.4777 0.0784 162TIP3 OH2 728 4.628 1.433 2.188 0.4946 -0.2518 -0.6469 162TIP3 H1 729 4.717 1.397 2.184 0.8601 0.4715 0.3686 162TIP3 H2 730 4.582 1.393 2.115 2.0139 0.3133 -1.9747 163TIP3 OH2 731 2.972 3.564 2.684 -0.4359 -0.1231 0.0608 163TIP3 H1 732 2.966 3.471 2.662 0.5411 -0.2260 0.1772 163TIP3 H2 733 2.991 3.607 2.601 2.1975 -0.3941 0.4403 164TIP3 OH2 734 2.314 3.301 1.199 0.4170 -0.3643 -0.0706 164TIP3 H1 735 2.390 3.267 1.246 0.0878 -1.5342 -0.3472 164TIP3 H2 736 2.250 3.230 1.203 -1.4216 1.2834 1.8032 165TIP3 OH2 737 0.411 4.339 0.514 -0.2881 0.4549 -0.3521 165TIP3 H1 738 0.500 4.319 0.541 0.2367 2.0631 -0.7597 165TIP3 H2 739 0.363 4.257 0.525 1.1984 -0.3993 0.0052 166TIP3 OH2 740 2.083 2.905 2.220 -0.4575 0.8431 0.2466 166TIP3 H1 741 2.089 2.992 2.258 -0.3683 1.7331 -1.6798 166TIP3 H2 742 1.989 2.894 2.201 -0.4329 0.6408 0.2444 167TIP3 OH2 743 1.569 4.381 4.586 -0.5139 -0.1455 0.0209 167TIP3 H1 744 1.597 4.290 4.578 2.8231 0.8227 -0.7012 167TIP3 H2 745 1.515 4.396 4.508 -0.6681 -1.3273 -0.1192 168TIP3 OH2 746 1.622 2.885 1.460 0.1628 0.2905 -0.5991 168TIP3 H1 747 1.664 2.803 1.434 0.2423 0.7275 -1.9376 168TIP3 H2 748 1.546 2.858 1.511 0.6292 -0.5896 -0.3570 169TIP3 OH2 749 1.929 1.914 4.375 0.1954 -0.3782 0.0369 169TIP3 H1 750 1.855 1.876 4.326 0.0356 -0.5413 0.4005 169TIP3 H2 751 2.006 1.886 4.326 -0.0024 0.1852 -0.6121 170TIP3 OH2 752 0.982 2.130 2.510 0.4583 0.6307 0.8027 170TIP3 H1 753 0.954 2.077 2.436 3.5860 1.6647 -1.3477 170TIP3 H2 754 0.947 2.085 2.587 -3.6871 -0.0543 -1.2060 171TIP3 OH2 755 3.944 0.566 2.484 0.0887 -0.3548 0.3558 171TIP3 H1 756 4.035 0.595 2.481 0.0668 -0.2890 -1.9862 171TIP3 H2 757 3.949 0.471 2.477 -0.0070 -0.5798 2.6044 172TIP3 OH2 758 1.471 1.400 3.580 -0.2011 0.3315 -0.1309 172TIP3 H1 759 1.446 1.363 3.495 2.5409 -0.2308 -0.7979 172TIP3 H2 760 1.469 1.494 3.566 1.4098 0.2464 -1.2936 173TIP3 OH2 761 2.546 2.783 3.169 -0.1764 -0.5079 0.0019 173TIP3 H1 762 2.533 2.722 3.096 0.5314 -0.3293 -0.2882 173TIP3 H2 763 2.572 2.727 3.242 -2.7158 -0.9003 0.6775 174TIP3 OH2 764 4.640 3.033 1.518 -0.5337 1.0177 -0.0566 174TIP3 H1 765 4.669 3.103 1.577 0.3859 0.1217 0.5809 174TIP3 H2 766 4.683 2.954 1.551 -1.7625 0.0904 -0.6095 175TIP3 OH2 767 3.893 0.439 1.088 -0.3261 -0.0663 -0.1324 175TIP3 H1 768 3.962 0.489 1.131 -1.3454 1.3553 -0.0770 175TIP3 H2 769 3.828 0.505 1.062 -1.7312 -1.3666 -0.0619 176TIP3 OH2 770 3.239 3.220 2.435 -0.0622 -0.4160 0.2060 176TIP3 H1 771 3.330 3.243 2.417 0.0142 -0.5201 0.4574 176TIP3 H2 772 3.188 3.281 2.382 0.1306 0.4572 1.0144 177TIP3 OH2 773 1.826 2.433 2.694 0.4801 -0.2524 0.4416 177TIP3 H1 774 1.740 2.433 2.652 0.0794 -0.4563 1.2474 177TIP3 H2 775 1.887 2.412 2.623 -0.3122 -1.8643 0.2085 178TIP3 OH2 776 1.412 0.547 4.035 -0.4287 0.3957 0.6330 178TIP3 H1 777 1.408 0.463 4.082 0.7091 -0.0016 0.0565 178TIP3 H2 778 1.488 0.538 3.977 0.3281 2.2005 1.2926 179TIP3 OH2 779 3.608 1.006 2.867 0.2022 0.2264 -0.6002 179TIP3 H1 780 3.678 1.036 2.924 -0.5106 -0.2676 0.5597 179TIP3 H2 781 3.642 1.019 2.778 2.0487 -0.6886 -0.0708 180TIP3 OH2 782 2.294 2.757 2.127 0.5035 0.2012 -0.4434 180TIP3 H1 783 2.264 2.726 2.041 0.8730 1.8393 -1.2005 180TIP3 H2 784 2.229 2.822 2.153 1.5303 1.2735 -0.4897 181TIP3 OH2 785 1.971 0.838 4.100 0.1498 -0.4434 -0.0115 181TIP3 H1 786 1.984 0.746 4.076 0.5295 -0.4046 0.0470 181TIP3 H2 787 2.059 0.876 4.101 -0.0045 -0.0809 -0.0234 182TIP3 OH2 788 3.130 1.902 4.085 0.2346 0.2429 0.1514 182TIP3 H1 789 3.219 1.937 4.081 0.2671 0.0178 -1.7929 182TIP3 H2 790 3.109 1.880 3.995 -0.9775 -1.7685 0.8687 183TIP3 OH2 791 0.301 0.996 2.861 -0.0627 -0.2517 -0.1164 183TIP3 H1 792 0.353 1.035 2.931 -0.2917 -0.2879 0.0773 183TIP3 H2 793 0.213 0.989 2.899 0.0258 -1.1645 -0.0722 184TIP3 OH2 794 4.108 0.789 1.875 -0.1735 -0.4060 -0.1526 184TIP3 H1 795 4.024 0.750 1.849 0.7097 -0.7991 -2.6166 184TIP3 H2 796 4.106 0.877 1.838 0.1355 -0.0619 0.6262 185TIP3 OH2 797 4.164 0.474 1.911 -0.3515 -0.3299 0.0503 185TIP3 H1 798 4.156 0.569 1.916 -1.3538 -0.3839 -0.3066 185TIP3 H2 799 4.200 0.449 1.996 0.0490 0.3777 0.0973 186TIP3 OH2 800 3.455 1.962 0.217 -0.1504 0.6468 -0.1895 186TIP3 H1 801 3.494 1.881 0.250 -0.6235 0.0737 -1.0018 186TIP3 H2 802 3.478 2.028 0.282 0.6709 -0.0372 0.2359 187TIP3 OH2 803 4.111 4.111 3.768 0.2491 0.1673 0.1213 187TIP3 H1 804 4.142 4.176 3.832 -2.0112 2.1339 -0.6218 187TIP3 H2 805 4.040 4.065 3.813 -0.1565 0.3223 -0.3461 188TIP3 OH2 806 0.712 1.187 0.723 0.0776 -0.0339 -0.5624 188TIP3 H1 807 0.706 1.169 0.817 -0.6061 1.6288 -0.2535 188TIP3 H2 808 0.759 1.270 0.718 -0.9112 0.4881 -1.6180 189TIP3 OH2 809 3.358 0.947 3.229 -0.0854 0.0713 0.0610 189TIP3 H1 810 3.417 0.893 3.175 0.2117 0.9747 -0.5340 189TIP3 H2 811 3.270 0.923 3.199 0.0366 -0.2154 -0.0698 190TIP3 OH2 812 1.425 4.356 0.227 0.1593 0.1485 -0.3622 190TIP3 H1 813 1.378 4.329 0.149 1.3279 -0.4249 -0.8985 190TIP3 H2 814 1.364 4.340 0.299 -1.6097 2.3505 -1.2556 191TIP3 OH2 815 3.634 0.509 3.923 -0.1368 0.6363 -0.3780 191TIP3 H1 816 3.584 0.438 3.962 2.8209 -0.9436 0.8191 191TIP3 H2 817 3.695 0.537 3.992 -0.1744 3.3267 -1.3108 192TIP3 OH2 818 0.518 4.522 2.047 -0.1558 0.6486 0.2230 192TIP3 H1 819 0.583 4.577 2.091 0.9756 1.1360 -1.9144 192TIP3 H2 820 0.554 4.434 2.050 -0.5081 0.5214 0.9935 193TIP3 OH2 821 2.623 1.361 1.202 -0.1137 -0.0467 0.1244 193TIP3 H1 822 2.545 1.408 1.231 0.5065 0.2867 1.3137 193TIP3 H2 823 2.695 1.403 1.250 0.5106 -1.9370 0.9228 194TIP3 OH2 824 3.881 2.927 0.048 -0.4935 0.4956 -0.0346 194TIP3 H1 825 3.921 2.933 4.800 -1.3327 -1.8126 -0.6655 194TIP3 H2 826 3.799 2.879 0.033 0.9723 -3.2434 2.4189 195TIP3 OH2 827 2.313 2.726 0.223 -0.2309 -0.3095 0.6822 195TIP3 H1 828 2.261 2.801 0.196 -1.6726 -1.3109 0.5252 195TIP3 H2 829 2.360 2.700 0.144 -2.4871 -1.6900 -0.3108 196TIP3 OH2 830 3.668 2.107 4.427 0.4584 0.1548 -0.7657 196TIP3 H1 831 3.668 2.148 4.514 -1.5826 1.0387 -1.1302 196TIP3 H2 832 3.735 2.039 4.433 0.3155 0.1358 1.5239 197TIP3 OH2 833 4.218 1.668 0.180 -0.1742 -0.0539 0.2179 197TIP3 H1 834 4.124 1.667 0.161 0.0062 0.8129 -0.8560 197TIP3 H2 835 4.230 1.741 0.240 0.0771 1.3837 -1.4750 198TIP3 OH2 836 0.788 2.090 2.986 0.5716 -0.3521 0.0072 198TIP3 H1 837 0.740 2.127 3.060 0.7277 -0.6583 0.2657 198TIP3 H2 838 0.787 2.159 2.920 -2.6354 -1.3103 -1.1191 199TIP3 OH2 839 4.193 4.092 3.098 -0.1605 0.4622 0.1627 199TIP3 H1 840 4.179 4.169 3.043 -0.5581 -0.5170 -1.1816 199TIP3 H2 841 4.213 4.127 3.185 -2.2943 2.0362 0.0875 200TIP3 OH2 842 1.462 0.936 0.866 0.6721 -0.0857 -0.1706 200TIP3 H1 843 1.502 0.853 0.893 -0.0043 -0.4798 -0.3549 200TIP3 H2 844 1.536 0.991 0.841 1.1482 -0.5359 0.2171 201TIP3 OH2 845 4.768 4.460 1.754 -0.0864 -0.3809 -0.3391 201TIP3 H1 846 4.784 4.466 1.848 -0.2616 -0.5421 -0.2979 201TIP3 H2 847 0.010 4.492 1.713 0.4805 -1.4983 -0.1405 202TIP3 OH2 848 3.789 2.460 4.295 -0.5399 0.5574 0.2570 202TIP3 H1 849 3.875 2.502 4.298 0.8014 -1.9935 -0.0963 202TIP3 H2 850 3.764 2.450 4.387 0.0335 0.3455 0.3917 203TIP3 OH2 851 3.679 3.508 3.767 0.5829 0.3212 0.3309 203TIP3 H1 852 3.703 3.416 3.780 -1.1362 -0.1004 0.8127 203TIP3 H2 853 3.671 3.543 3.855 -1.5624 0.1245 0.2534 204TIP3 OH2 854 4.206 1.953 2.201 0.0947 0.5104 0.0324 204TIP3 H1 855 4.291 1.926 2.165 -0.1097 0.1258 -0.1626 204TIP3 H2 856 4.144 1.887 2.169 0.0319 -0.3227 1.7377 205TIP3 OH2 857 0.306 0.630 0.245 -0.4874 0.1029 0.3827 205TIP3 H1 858 0.288 0.599 0.333 -0.2158 -0.1910 0.3341 205TIP3 H2 859 0.241 0.699 0.230 -0.4195 0.2725 0.8739 206TIP3 OH2 860 0.421 1.408 1.516 -0.0009 0.5312 0.5702 206TIP3 H1 861 0.382 1.404 1.603 0.1416 0.4694 0.6318 206TIP3 H2 862 0.511 1.378 1.529 -0.3168 -0.6356 0.1991 207TIP3 OH2 863 1.793 1.304 2.665 -0.6408 -0.4191 0.0238 207TIP3 H1 864 1.781 1.387 2.618 -0.4208 0.2119 1.0503 207TIP3 H2 865 1.833 1.329 2.748 -0.7449 -1.5432 0.4286 208TIP3 OH2 866 1.222 0.359 0.475 0.4810 -0.1100 -0.1231 208TIP3 H1 867 1.258 0.270 0.468 3.0221 0.9200 -1.6933 208TIP3 H2 868 1.247 0.401 0.393 -2.2373 1.5770 -0.2076 209TIP3 OH2 869 0.856 4.437 2.208 0.7456 0.7018 -0.0201 209TIP3 H1 870 0.891 4.516 2.249 -0.5770 1.3547 -0.0891 209TIP3 H2 871 0.930 4.399 2.162 1.8380 0.9134 1.5097 210TIP3 OH2 872 1.244 3.036 1.812 0.0588 0.6543 0.3423 210TIP3 H1 873 1.309 3.043 1.741 0.0420 0.1119 0.2677 210TIP3 H2 874 1.258 3.114 1.865 -0.2061 1.2806 -0.4944 211TIP3 OH2 875 2.568 2.921 0.283 -0.0824 -0.0271 0.2138 211TIP3 H1 876 2.620 2.920 0.364 0.5403 -1.7793 -0.1590 211TIP3 H2 877 2.634 2.921 0.213 -0.5870 -0.8548 -0.2711 212TIP3 OH2 878 0.913 1.962 3.978 0.4052 0.3111 0.3853 212TIP3 H1 879 0.985 1.900 3.986 0.4101 0.2727 0.0438 212TIP3 H2 880 0.921 2.019 4.055 1.6514 1.2178 -0.3851 213TIP3 OH2 881 1.641 0.821 0.231 0.2950 0.5030 -0.6169 213TIP3 H1 882 1.546 0.819 0.219 -0.3310 2.0216 2.7890 213TIP3 H2 883 1.656 0.765 0.308 2.1189 0.5454 -0.9137 214TIP3 OH2 884 3.949 0.052 0.447 -0.4167 -0.2967 -0.1995 214TIP3 H1 885 3.915 0.054 0.357 1.6835 0.1187 -1.0470 214TIP3 H2 886 3.939 0.142 0.478 -0.9751 -0.3994 -0.0639 215TIP3 OH2 887 3.323 3.393 3.154 0.5078 0.3841 0.2644 215TIP3 H1 888 3.393 3.421 3.096 -1.5430 -2.4030 -4.0789 215TIP3 H2 889 3.261 3.466 3.153 -1.0841 -0.6853 -4.3080 216TIP3 OH2 890 1.468 3.815 3.695 0.3719 -0.0042 0.6103 216TIP3 H1 891 1.559 3.841 3.708 0.1598 1.2544 -0.2349 216TIP3 H2 892 1.467 3.770 3.611 0.1546 0.3619 0.4128 217TIP3 OH2 893 2.854 2.192 2.539 0.1216 -0.0907 -0.0426 217TIP3 H1 894 2.870 2.269 2.484 -1.4538 1.1190 1.1188 217TIP3 H2 895 2.758 2.187 2.546 0.2119 -1.7826 0.4557 218TIP3 OH2 896 2.091 1.464 1.323 -0.1215 0.1464 0.1686 218TIP3 H1 897 2.017 1.525 1.330 -1.1438 -0.9556 -0.6029 218TIP3 H2 898 2.051 1.378 1.323 1.2252 -0.5027 0.2480 219TIP3 OH2 899 3.510 3.201 0.789 0.1703 -0.2851 -0.5371 219TIP3 H1 900 3.598 3.234 0.768 0.5683 -0.3149 1.0019 219TIP3 H2 901 3.456 3.280 0.796 0.2571 -0.2148 -0.6526 220TIP3 OH2 902 3.827 4.021 2.999 -0.4991 -0.2224 0.0568 220TIP3 H1 903 3.737 3.994 2.984 -0.7570 -0.0757 1.2453 220TIP3 H2 904 3.825 4.067 3.083 0.4464 0.9454 -0.5181 221TIP3 OH2 905 4.737 1.195 0.493 0.6768 -0.6191 0.1299 221TIP3 H1 906 4.747 1.213 0.400 2.0723 -1.2064 0.1521 221TIP3 H2 907 4.767 1.274 0.537 -0.2273 -0.2416 0.0975 222TIP3 OH2 908 4.235 3.736 1.827 -0.2797 0.4025 -0.2113 222TIP3 H1 909 4.153 3.784 1.816 0.3676 1.2493 -1.4543 222TIP3 H2 910 4.294 3.799 1.869 -0.3591 -0.3369 1.0749 223TIP3 OH2 911 2.848 2.423 2.406 -0.3349 0.1475 -0.4408 223TIP3 H1 912 2.908 2.459 2.340 0.0880 -0.1812 -0.2455 223TIP3 H2 913 2.841 2.492 2.472 -0.1788 0.1968 -0.4750 224TIP3 OH2 914 4.197 3.044 2.070 -0.1409 -0.5501 0.6002 224TIP3 H1 915 4.225 3.032 2.161 0.7570 1.9455 0.7309 224TIP3 H2 916 4.104 3.022 2.070 -0.4817 0.6706 2.4587 225TIP3 OH2 917 3.627 1.530 2.199 0.2424 0.7938 -0.3697 225TIP3 H1 918 3.616 1.571 2.113 -1.4870 0.6390 -0.2504 225TIP3 H2 919 3.634 1.603 2.260 -2.2928 1.0089 -0.2254 226TIP3 OH2 920 3.750 0.543 3.688 -0.2507 -0.3060 -0.1483 226TIP3 H1 921 3.702 0.509 3.763 2.1623 -1.3502 1.0203 226TIP3 H2 922 3.741 0.476 3.620 -0.5869 -0.4157 0.0066 227TIP3 OH2 923 2.056 2.827 0.004 -0.2882 0.0109 -0.0138 227TIP3 H1 924 2.134 2.876 0.028 1.0260 -1.6792 -0.6438 227TIP3 H2 925 1.983 2.886 0.024 0.9550 0.6794 3.1659 228TIP3 OH2 926 1.381 4.627 1.994 -0.0313 -0.7172 -0.0027 228TIP3 H1 927 1.374 4.721 2.012 1.1460 -0.9944 2.1657 228TIP3 H2 928 1.324 4.586 2.059 -2.8540 -1.4855 -2.7011 229TIP3 OH2 929 2.853 2.707 0.787 0.0418 -0.1013 0.8751 229TIP3 H1 930 2.851 2.770 0.860 -1.0546 1.4703 -0.4338 229TIP3 H2 931 2.798 2.635 0.816 -0.7681 0.7231 1.4493 230TIP3 OH2 932 1.231 3.867 2.386 0.6152 -0.4871 -0.1832 230TIP3 H1 933 1.267 3.905 2.306 -0.9040 0.9124 -0.2458 230TIP3 H2 934 1.279 3.910 2.457 -0.0142 0.4321 -0.2970 231TIP3 OH2 935 2.492 2.193 3.047 0.0054 -0.4211 -0.0207 231TIP3 H1 936 2.484 2.258 2.978 -0.0550 0.1537 0.5135 231TIP3 H2 937 2.427 2.219 3.112 -0.6977 -1.5865 -0.2329 232TIP3 OH2 938 3.951 4.386 1.700 -0.1464 -0.0267 -0.0521 232TIP3 H1 939 4.036 4.397 1.742 -0.5500 0.1830 0.7147 232TIP3 H2 940 3.945 4.292 1.684 0.0771 -0.0869 0.2038 233TIP3 OH2 941 3.517 2.893 4.349 -0.0666 -0.3377 0.3801 233TIP3 H1 942 3.448 2.908 4.413 -1.6199 -0.4393 -1.1965 233TIP3 H2 943 3.487 2.818 4.297 0.2176 0.8354 -1.6151 234TIP3 OH2 944 0.195 3.512 3.667 -0.7515 -0.9354 0.2402 234TIP3 H1 945 0.274 3.543 3.711 -1.4005 0.5061 0.4604 234TIP3 H2 946 0.213 3.421 3.644 1.7612 -0.0846 -1.5314 235TIP3 OH2 947 1.160 4.201 3.025 0.2368 -0.4873 -0.0251 235TIP3 H1 948 1.250 4.169 3.023 0.6323 0.6079 -0.4206 235TIP3 H2 949 1.125 4.170 3.109 1.4247 0.2071 0.7581 236TIP3 OH2 950 0.639 2.659 2.696 -0.6165 0.0304 0.2298 236TIP3 H1 951 0.729 2.638 2.717 -0.7224 0.4728 1.1691 236TIP3 H2 952 0.625 2.622 2.608 -0.5671 -3.0255 1.3996 237TIP3 OH2 953 3.154 3.007 2.005 0.0372 -0.4519 -0.1345 237TIP3 H1 954 3.215 3.055 2.061 -0.7653 1.4115 -0.7877 237TIP3 H2 955 3.182 2.915 2.012 1.3575 0.0335 1.4936 238TIP3 OH2 956 0.302 0.377 2.624 0.1216 -0.2117 0.4865 238TIP3 H1 957 0.375 0.331 2.666 1.2371 -0.6655 -1.7919 238TIP3 H2 958 0.224 0.338 2.663 1.0761 -1.7617 0.9434 239TIP3 OH2 959 4.523 1.034 0.532 0.4920 -0.3054 -0.4624 239TIP3 H1 960 4.456 1.058 0.468 -0.1619 1.5811 0.8614 239TIP3 H2 961 4.599 1.087 0.507 0.3890 0.0750 0.0257 240TIP3 OH2 962 2.947 3.312 2.579 0.4797 0.2296 0.5957 240TIP3 H1 963 2.885 3.308 2.506 1.9665 -1.0964 -0.6852 240TIP3 H2 964 2.923 3.239 2.636 0.3907 0.1937 0.5116 241TIP3 OH2 965 2.960 1.966 4.522 -0.1815 0.3620 -0.0733 241TIP3 H1 966 2.910 2.025 4.578 1.3037 0.2687 1.4486 241TIP3 H2 967 3.011 2.023 4.465 -1.2784 0.4726 -0.9524 242TIP3 OH2 968 3.821 1.398 4.617 -0.0657 -0.2418 0.1295 242TIP3 H1 969 3.762 1.418 4.690 -1.4950 -1.8472 -0.5096 242TIP3 H2 970 3.878 1.474 4.610 -1.0021 0.6704 1.8343 243TIP3 OH2 971 0.277 4.062 3.973 0.2630 0.4834 -0.3066 243TIP3 H1 972 0.207 4.050 4.037 0.7322 0.8789 0.2915 243TIP3 H2 973 0.240 4.117 3.905 -1.0867 -2.0193 -1.7318 244TIP3 OH2 974 4.620 1.171 1.352 -0.2359 0.1047 -0.3227 244TIP3 H1 975 4.683 1.200 1.286 0.6084 1.7677 1.1249 244TIP3 H2 976 4.543 1.145 1.302 0.9215 -0.1873 -2.0352 245TIP3 OH2 977 4.161 3.998 0.369 -0.0130 -0.0809 -0.0116 245TIP3 H1 978 4.204 4.018 0.286 1.4121 1.5646 1.0597 245TIP3 H2 979 4.119 3.913 0.355 1.7768 -0.7255 -1.8040 246TIP3 OH2 980 2.965 0.186 3.557 -0.7639 -0.6077 0.2657 246TIP3 H1 981 2.895 0.214 3.616 0.1028 0.1779 0.9512 246TIP3 H2 982 2.924 0.183 3.471 -1.5514 0.2182 0.5942 247TIP3 OH2 983 4.755 0.964 1.494 0.5848 -0.2157 -0.2514 247TIP3 H1 984 4.728 1.036 1.438 -2.8601 -0.1603 1.2104 247TIP3 H2 985 4.724 0.988 1.581 1.2618 -2.5135 0.7130 248TIP3 OH2 986 0.262 0.707 0.731 0.0194 0.5910 -0.6801 248TIP3 H1 987 0.268 0.622 0.775 -0.6946 0.6511 -0.4597 248TIP3 H2 988 0.343 0.713 0.681 0.0039 -0.3030 -0.8376 249TIP3 OH2 989 0.920 2.985 3.595 0.4318 -0.3769 -0.3660 249TIP3 H1 990 1.001 3.032 3.575 0.8993 -0.7881 0.5037 249TIP3 H2 991 0.944 2.892 3.589 -0.4463 -0.5313 -1.9269 250TIP3 OH2 992 3.441 4.391 0.878 -0.0038 0.3038 0.1282 250TIP3 H1 993 3.517 4.352 0.835 1.9925 1.0886 2.6682 250TIP3 H2 994 3.446 4.484 0.855 -1.4585 0.0430 -1.3660 251TIP3 OH2 995 1.079 3.187 3.523 -0.0402 0.4962 -0.0569 251TIP3 H1 996 0.997 3.199 3.474 -0.1452 1.3390 0.3106 251TIP3 H2 997 1.130 3.266 3.504 0.6340 0.0402 -0.1671 252TIP3 OH2 998 3.172 1.703 0.779 -0.0751 0.2524 -0.1345 252TIP3 H1 999 3.144 1.611 0.777 -1.8540 0.7525 0.1600 252TIP3 H2 1000 3.116 1.743 0.846 1.5984 1.2902 0.7010 253TIP3 OH2 1001 0.893 4.153 4.590 -0.1063 0.4209 0.3758 253TIP3 H1 1002 0.804 4.144 4.555 0.3669 1.3578 -1.1858 253TIP3 H2 1003 0.941 4.079 4.553 0.0517 0.6080 0.2032 254TIP3 OH2 1004 0.624 0.797 2.830 0.0571 -0.0343 0.1648 254TIP3 H1 1005 0.688 0.837 2.890 -0.1430 1.3698 -0.5103 254TIP3 H2 1006 0.669 0.720 2.795 0.8568 0.1452 0.7443 255TIP3 OH2 1007 0.382 3.932 1.140 -0.4827 0.1046 -0.4480 255TIP3 H1 1008 0.381 3.848 1.094 1.2808 -0.3803 0.3286 255TIP3 H2 1009 0.340 3.993 1.079 -1.2030 -1.1910 -1.2924 256TIP3 OH2 1010 3.007 4.278 2.851 0.3570 0.9451 0.0663 256TIP3 H1 1011 2.989 4.357 2.902 -0.3370 1.4752 -0.9390 256TIP3 H2 1012 2.925 4.262 2.804 0.9242 0.4082 -0.7629 257TIP3 OH2 1013 4.426 3.967 0.596 0.7925 0.4380 0.1648 257TIP3 H1 1014 4.480 4.037 0.633 -0.2778 1.9140 -0.9216 257TIP3 H2 1015 4.339 4.006 0.589 -0.0333 -1.3002 0.2636 258TIP3 OH2 1016 3.388 1.618 0.120 -0.4214 0.2677 -0.0315 258TIP3 H1 1017 3.318 1.568 0.162 -0.4773 -0.1005 -0.5490 258TIP3 H2 1018 3.430 1.666 0.192 0.1774 -1.1693 0.6293 259TIP3 OH2 1019 3.353 4.234 3.889 -0.5182 0.2436 0.1318 259TIP3 H1 1020 3.361 4.181 3.968 -0.1642 -0.1838 -0.1920 259TIP3 H2 1021 3.325 4.320 3.921 -2.5278 -0.5047 0.5446 260TIP3 OH2 1022 4.102 1.190 3.084 0.3919 0.3511 -0.7874 260TIP3 H1 1023 4.146 1.187 2.999 0.8757 0.8234 -0.5575 260TIP3 H2 1024 4.112 1.102 3.119 -0.9768 -0.2415 -1.7938 261TIP3 OH2 1025 0.326 4.589 2.322 0.3781 0.3577 0.0032 261TIP3 H1 1026 0.332 4.603 2.228 0.2724 -1.5628 -0.3380 261TIP3 H2 1027 0.323 4.677 2.360 -1.2130 1.1807 -1.8699 262TIP3 OH2 1028 2.411 3.961 0.355 0.1701 -0.3186 0.4176 262TIP3 H1 1029 2.503 3.966 0.332 -0.3662 2.0233 -1.6852 262TIP3 H2 1030 2.381 3.878 0.316 1.1116 -0.4896 0.0257 263TIP3 OH2 1031 4.270 4.492 0.863 0.1047 -0.2284 -0.6516 263TIP3 H1 1032 4.271 4.583 0.894 1.6269 -0.4566 0.0359 263TIP3 H2 1033 4.345 4.451 0.905 0.1622 -1.5013 -1.9095 264TIP3 OH2 1034 0.058 3.737 4.329 0.3331 -0.3485 -0.2365 264TIP3 H1 1035 0.146 3.700 4.319 0.1360 -0.9052 0.0086 264TIP3 H2 1036 0.053 3.764 4.421 0.0400 -0.8911 -0.0870 265TIP3 OH2 1037 4.485 0.965 3.304 -0.3351 -0.1381 0.9105 265TIP3 H1 1038 4.395 0.940 3.324 -0.5572 -0.9322 -0.8576 265TIP3 H2 1039 4.537 0.888 3.327 -0.2553 -0.0773 0.9334 266TIP3 OH2 1040 2.095 0.233 1.233 0.0862 0.5391 -0.4335 266TIP3 H1 1041 2.107 0.194 1.146 0.6150 -1.2414 0.4111 266TIP3 H2 1042 2.126 0.323 1.222 0.0022 0.4080 -2.1224 267TIP3 OH2 1043 0.033 3.487 3.209 -0.1365 -0.1277 -1.1071 267TIP3 H1 1044 0.006 3.568 3.252 0.0831 0.2457 -1.6622 267TIP3 H2 1045 4.791 3.449 3.174 -0.3825 -0.6639 0.0022 268TIP3 OH2 1046 3.595 3.331 2.551 0.1476 0.3351 -0.7703 268TIP3 H1 1047 3.572 3.309 2.641 0.8677 -0.3011 -0.7303 268TIP3 H2 1048 3.617 3.424 2.554 1.2583 0.0733 -0.0445 269TIP3 OH2 1049 4.394 0.072 1.778 0.1922 0.5197 0.1543 269TIP3 H1 1050 4.454 0.087 1.851 -0.2530 0.5617 0.5118 269TIP3 H2 1051 4.426 4.830 1.737 0.1305 0.2090 0.7099 270TIP3 OH2 1052 1.294 2.782 4.386 0.2118 0.3481 -0.6555 270TIP3 H1 1053 1.265 2.830 4.463 2.8092 0.6966 0.2008 270TIP3 H2 1054 1.251 2.696 4.394 0.4865 0.3343 1.2522 271TIP3 OH2 1055 2.616 2.447 2.252 0.1022 -0.0756 0.3153 271TIP3 H1 1056 2.633 2.538 2.273 -1.3861 0.1808 0.5404 271TIP3 H2 1057 2.594 2.406 2.336 1.0214 -0.7195 0.2612 272TIP3 OH2 1058 0.414 1.820 0.903 -0.0240 -0.7332 -0.0867 272TIP3 H1 1059 0.509 1.802 0.900 0.1326 -0.0732 0.6687 272TIP3 H2 1060 0.402 1.871 0.983 -0.4815 2.4130 -2.0145 273TIP3 OH2 1061 3.060 0.982 2.983 -0.5513 0.3132 0.6321 273TIP3 H1 1062 2.987 0.996 3.044 1.2671 1.6798 2.6365 273TIP3 H2 1063 3.074 0.888 2.983 0.0110 0.3211 3.2258 274TIP3 OH2 1064 3.729 1.489 4.366 -0.5889 0.1710 0.6220 274TIP3 H1 1065 3.653 1.451 4.323 0.4732 0.2481 -1.4800 274TIP3 H2 1066 3.731 1.449 4.453 -1.3149 -2.1200 -0.3584 275TIP3 OH2 1067 3.474 4.386 0.194 -0.3264 0.0052 -0.0316 275TIP3 H1 1068 3.530 4.437 0.253 2.2060 -0.8685 -1.5137 275TIP3 H2 1069 3.388 4.386 0.236 0.7617 1.4284 2.3999 276TIP3 OH2 1070 0.774 4.820 1.429 0.3185 -0.6902 0.6381 276TIP3 H1 1071 0.732 4.793 1.348 0.4029 2.8784 -0.7815 276TIP3 H2 1072 0.764 4.745 1.488 -1.6529 -2.6186 -1.9323 277TIP3 OH2 1073 4.458 0.162 0.478 0.4875 -0.4599 -0.8877 277TIP3 H1 1074 4.441 0.068 0.484 2.4696 -0.9211 -1.8431 277TIP3 H2 1075 4.384 0.202 0.524 -0.2098 -2.4858 -0.1167 278TIP3 OH2 1076 4.033 2.517 4.409 -0.5785 -0.7495 0.5776 278TIP3 H1 1077 4.058 2.431 4.442 0.8335 -0.0407 1.4732 278TIP3 H2 1078 4.089 2.531 4.333 -0.3338 -0.3731 0.8215 279TIP3 OH2 1079 3.883 1.028 1.493 -0.1405 0.1026 0.7122 279TIP3 H1 1080 3.955 1.056 1.550 -0.4903 1.6553 0.4587 279TIP3 H2 1081 3.829 1.107 1.483 -1.1799 -0.6867 -0.1304 280TIP3 OH2 1082 4.332 2.367 1.574 0.7633 -0.5027 -0.8635 280TIP3 H1 1083 4.260 2.419 1.608 0.6178 -0.8374 -0.6580 280TIP3 H2 1084 4.358 2.412 1.493 -0.0777 -0.7203 -1.2678 281TIP3 OH2 1085 1.159 3.806 4.807 0.0424 -0.1568 -0.0928 281TIP3 H1 1086 1.217 3.732 4.826 -1.0266 -0.5670 1.7925 281TIP3 H2 1087 1.174 3.866 0.041 -1.1959 0.1696 -0.0981 282TIP3 OH2 1088 0.754 3.852 0.078 0.0727 -0.3509 -0.7049 282TIP3 H1 1089 0.727 3.849 4.825 -0.9323 0.1330 -0.4487 282TIP3 H2 1090 0.811 3.929 0.084 -0.6062 0.1667 -0.7515 283TIP3 OH2 1091 4.670 3.017 0.304 -0.2624 -0.1842 -0.0025 283TIP3 H1 1092 4.659 2.982 0.216 0.4105 -0.8357 0.1651 283TIP3 H2 1093 4.741 2.965 0.342 1.7280 2.2154 -0.1933 284TIP3 OH2 1094 2.958 0.543 3.487 0.4669 -0.2193 -0.6210 284TIP3 H1 1095 3.010 0.612 3.528 1.9104 -1.2666 -0.5869 284TIP3 H2 1096 2.998 0.462 3.518 -2.3796 -1.1744 0.9545 285TIP3 OH2 1097 0.378 0.775 1.865 0.0896 -0.1630 -0.1918 285TIP3 H1 1098 0.286 0.781 1.841 -0.2853 -0.8170 1.0175 285TIP3 H2 1099 0.381 0.799 1.957 1.2321 0.5025 -0.3775 286TIP3 OH2 1100 0.541 3.553 4.198 -0.3791 -0.1986 0.8498 286TIP3 H1 1101 0.446 3.563 4.203 -0.5356 0.1831 -1.6804 286TIP3 H2 1102 0.571 3.631 4.151 0.9729 -1.1002 0.1443 287TIP3 OH2 1103 2.370 4.807 2.656 0.4213 0.3442 -0.3466 287TIP3 H1 1104 2.432 4.798 2.584 0.8404 0.8242 -0.0535 287TIP3 H2 1105 2.384 0.058 2.688 1.0205 -0.2181 1.0386 288TIP3 OH2 1106 4.361 2.875 1.366 -0.1375 -0.7339 -0.5764 288TIP3 H1 1107 4.382 2.969 1.368 -0.2243 -0.7213 -0.2648 288TIP3 H2 1108 4.273 2.869 1.402 -0.8715 -0.7434 -2.3106 289TIP3 OH2 1109 3.811 1.047 2.280 0.3015 -0.3247 -0.0058 289TIP3 H1 1110 3.879 1.073 2.218 -0.8239 -3.1320 -2.7093 289TIP3 H2 1111 3.857 0.996 2.346 0.9479 -2.3883 -1.9174 290TIP3 OH2 1112 3.144 3.367 4.039 -0.4344 0.0953 0.0367 290TIP3 H1 1113 3.096 3.442 4.076 -1.3629 0.3888 -1.6179 290TIP3 H2 1114 3.160 3.393 3.948 -3.4114 -2.8039 -1.5348 291TIP3 OH2 1115 0.868 1.303 3.250 0.0397 0.2315 -0.0685 291TIP3 H1 1116 0.920 1.223 3.254 -1.6930 -0.9256 2.7543 291TIP3 H2 1117 0.921 1.364 3.199 2.5712 -1.9000 -0.2067 292TIP3 OH2 1118 3.145 2.068 4.731 -0.3472 -0.4148 -0.6018 292TIP3 H1 1119 3.111 2.051 4.819 0.1994 -0.4641 -0.4014 292TIP3 H2 1120 3.103 2.001 4.676 -1.5191 0.2743 -0.5812 293TIP3 OH2 1121 1.912 1.669 3.212 0.3739 0.4263 0.5020 293TIP3 H1 1122 1.961 1.602 3.164 -0.7584 0.4828 -0.7988 293TIP3 H2 1123 1.953 1.751 3.187 1.7170 0.2875 2.0419 294TIP3 OH2 1124 2.590 0.352 0.068 -0.5114 -0.4827 0.0733 294TIP3 H1 1125 2.672 0.379 0.029 0.6753 0.0926 2.7273 294TIP3 H2 1126 2.533 0.428 0.059 0.0511 -0.0326 0.2798 295TIP3 OH2 1127 0.200 0.360 3.087 0.0229 -0.3562 -0.7218 295TIP3 H1 1128 0.166 0.439 3.045 -0.3031 -0.1042 -0.0093 295TIP3 H2 1129 0.282 0.387 3.128 -0.8917 0.0570 0.9191 296TIP3 OH2 1130 0.097 2.568 1.784 -0.4795 0.2243 -0.4946 296TIP3 H1 1131 0.129 2.559 1.695 -1.7015 2.4220 -1.2296 296TIP3 H2 1132 0.032 2.499 1.795 1.6668 -1.8891 -0.2482 297TIP3 OH2 1133 0.733 1.187 4.492 -0.0282 0.6635 0.0237 297TIP3 H1 1134 0.706 1.200 4.401 -1.4796 -0.6724 0.2137 297TIP3 H2 1135 0.684 1.252 4.542 -1.8862 -0.7980 0.1962 298TIP3 OH2 1136 1.923 4.501 4.138 -0.0014 0.6915 -0.0303 298TIP3 H1 1137 2.001 4.525 4.189 -1.0083 0.0667 1.9094 298TIP3 H2 1138 1.918 4.567 4.069 1.7789 1.2189 0.2873 299TIP3 OH2 1139 3.077 0.703 2.890 -0.2354 -0.2969 0.4718 299TIP3 H1 1140 3.008 0.637 2.896 -0.3872 -0.0696 1.4107 299TIP3 H2 1141 3.139 0.668 2.826 0.1546 -1.7880 1.6146 300TIP3 OH2 1142 4.712 1.670 3.104 -0.0587 0.3176 -0.6154 300TIP3 H1 1143 4.736 1.749 3.152 1.4129 -0.4127 -0.1045 300TIP3 H2 1144 4.641 1.698 3.046 0.4113 2.0067 -0.4221 301TIP3 OH2 1145 0.357 0.320 1.685 0.2097 0.2448 0.6058 301TIP3 H1 1146 0.408 0.351 1.610 -1.1945 1.0604 -0.0474 301TIP3 H2 1147 0.270 0.356 1.671 -0.5693 -1.1442 1.6713 302TIP3 OH2 1148 4.795 0.378 4.018 0.8726 -0.1622 0.0909 302TIP3 H1 1149 4.788 0.310 4.085 1.2815 -1.4525 -1.1032 302TIP3 H2 1150 0.041 0.361 3.977 1.3561 1.6184 0.2941 303TIP3 OH2 1151 1.795 4.056 1.099 -0.3074 0.2473 -0.4866 303TIP3 H1 1152 1.862 4.124 1.107 -1.6041 1.4706 0.4465 303TIP3 H2 1153 1.816 3.994 1.170 -0.7448 1.1688 0.4674 304TIP3 OH2 1154 1.810 3.310 4.529 -0.0022 0.3281 0.0715 304TIP3 H1 1155 1.725 3.279 4.560 -0.0952 0.7448 0.2395 304TIP3 H2 1156 1.857 3.337 4.608 0.9339 -1.4204 0.1626 305TIP3 OH2 1157 2.145 4.352 0.185 0.1007 0.2404 -0.1266 305TIP3 H1 1158 2.173 4.294 0.255 -0.0652 0.2356 -0.0656 305TIP3 H2 1159 2.224 4.367 0.134 0.6864 1.7822 1.1498 306TIP3 OH2 1160 0.294 3.534 0.460 0.1201 0.1069 0.4865 306TIP3 H1 1161 0.220 3.593 0.442 1.6961 1.7195 -1.0275 306TIP3 H2 1162 0.286 3.465 0.395 -1.7643 -1.5251 2.2969 307TIP3 OH2 1163 0.515 2.147 0.478 -0.1096 0.1828 0.4296 307TIP3 H1 1164 0.428 2.134 0.516 -0.4400 -0.2704 -0.4487 307TIP3 H2 1165 0.527 2.072 0.420 0.9796 0.1106 0.7292 308TIP3 OH2 1166 1.437 0.708 1.995 0.0912 -0.5776 -0.4719 308TIP3 H1 1167 1.406 0.679 1.909 -0.0542 1.4164 -1.1400 308TIP3 H2 1168 1.512 0.765 1.975 0.4353 -0.5832 0.7663 309TIP3 OH2 1169 1.807 0.314 4.658 0.0116 -0.2232 0.0903 309TIP3 H1 1170 1.723 0.317 4.613 1.3175 -1.0732 -2.6017 309TIP3 H2 1171 1.824 0.221 4.672 0.2151 -0.0264 1.3016 310TIP3 OH2 1172 3.034 3.965 0.328 0.1750 -0.1008 -0.5230 310TIP3 H1 1173 2.965 4.029 0.345 -0.6629 -0.8991 -0.8130 310TIP3 H2 1174 3.042 3.916 0.409 1.1591 0.6486 -0.1338 311TIP3 OH2 1175 0.431 0.387 3.519 0.2965 -0.1452 -0.0204 311TIP3 H1 1176 0.489 0.447 3.566 -1.2389 1.5336 -0.1726 311TIP3 H2 1177 0.396 0.329 3.587 0.3967 0.3154 0.4292 312TIP3 OH2 1178 4.198 2.821 2.635 0.5919 -0.0510 -0.3019 312TIP3 H1 1179 4.206 2.870 2.718 1.4772 0.6737 -0.7914 312TIP3 H2 1180 4.106 2.795 2.632 0.3503 0.6269 0.5240 313TIP3 OH2 1181 4.302 4.480 1.765 -0.5125 0.4725 -0.1455 313TIP3 H1 1182 4.297 4.518 1.677 1.0770 1.6110 0.2121 313TIP3 H2 1183 4.234 4.524 1.815 -0.0074 1.4106 -0.2653 314TIP3 OH2 1184 4.274 2.196 0.242 0.0474 -0.5466 0.1834 314TIP3 H1 1185 4.220 2.248 0.182 -0.8769 0.1243 1.5642 314TIP3 H2 1186 4.327 2.259 0.289 -1.2269 -0.7785 2.0183 315TIP3 OH2 1187 0.372 4.247 3.642 -0.6859 -0.4058 0.4127 315TIP3 H1 1188 0.290 4.295 3.631 -0.5877 -0.3129 0.0587 315TIP3 H2 1189 0.366 4.176 3.577 -0.3000 -0.1432 0.0905 316TIP3 OH2 1190 0.679 4.343 3.213 0.1448 -0.4854 0.0576 316TIP3 H1 1191 0.762 4.358 3.169 0.2259 -1.8818 -0.3143 316TIP3 H2 1192 0.612 4.365 3.148 0.2086 0.3369 0.2546 317TIP3 OH2 1193 3.820 1.599 2.814 0.7780 0.0275 -0.4042 317TIP3 H1 1194 3.852 1.563 2.731 0.0463 0.4401 -0.8674 317TIP3 H2 1195 3.800 1.521 2.867 0.5812 -0.2438 -0.8708 318TIP3 OH2 1196 2.102 3.139 3.366 0.0514 0.0794 -0.1663 318TIP3 H1 1197 2.176 3.160 3.423 0.3054 -3.4912 1.0885 318TIP3 H2 1198 2.142 3.095 3.291 -0.6219 0.8393 -0.9960 319TIP3 OH2 1199 0.049 2.877 0.367 0.4994 0.1272 -0.1421 319TIP3 H1 1200 0.140 2.881 0.397 0.5475 -0.2817 -0.2298 319TIP3 H2 1201 0.021 2.788 0.386 0.0844 0.2790 -0.0346 320TIP3 OH2 1202 3.389 0.495 4.571 0.3059 0.0308 0.0228 320TIP3 H1 1203 3.324 0.531 4.631 -0.2701 -1.0136 0.0414 320TIP3 H2 1204 3.344 0.425 4.524 0.0140 2.2369 -3.3438 321TIP3 OH2 1205 1.813 3.245 0.502 -0.5886 -0.2582 -0.1752 321TIP3 H1 1206 1.812 3.244 0.598 -0.5068 -2.6616 -0.1391 321TIP3 H2 1207 1.874 3.314 0.480 1.4406 -1.3639 1.5863 322TIP3 OH2 1208 3.074 4.665 3.079 0.0683 0.2694 -0.4685 322TIP3 H1 1209 3.015 4.602 3.037 0.2359 1.6523 -2.9122 322TIP3 H2 1210 3.162 4.631 3.061 0.1995 1.5527 -2.5756 323TIP3 OH2 1211 1.014 3.086 3.239 -0.6608 0.2453 0.0306 323TIP3 H1 1212 1.095 3.048 3.274 -0.7335 -1.2766 -1.3342 323TIP3 H2 1213 0.948 3.019 3.255 -1.6312 1.3961 0.9545 324TIP3 OH2 1214 1.342 2.298 3.142 0.1191 -0.3464 0.4799 324TIP3 H1 1215 1.402 2.273 3.213 2.5331 -0.4998 -1.4695 324TIP3 H2 1216 1.368 2.243 3.068 -2.7356 -0.6467 -0.4107 325TIP3 OH2 1217 1.109 2.663 2.912 0.1930 -0.9398 0.3116 325TIP3 H1 1218 1.121 2.599 2.982 -0.2091 0.4155 1.6708 325TIP3 H2 1219 1.191 2.660 2.862 0.6675 -1.6101 1.1023 326TIP3 OH2 1220 3.474 4.474 0.500 0.3269 0.5637 0.2577 326TIP3 H1 1221 3.536 4.509 0.436 1.2237 -0.2769 0.6488 326TIP3 H2 1222 3.472 4.540 0.570 0.4604 0.7843 0.0563 327TIP3 OH2 1223 3.898 1.802 3.146 0.1440 -0.2166 0.1383 327TIP3 H1 1224 3.971 1.810 3.209 -0.8051 1.0053 1.1226 327TIP3 H2 1225 3.822 1.835 3.194 -0.2694 2.7568 -2.3199 328TIP3 OH2 1226 0.280 3.314 2.848 -0.4676 -0.1271 -0.3086 328TIP3 H1 1227 0.289 3.397 2.802 1.4119 -0.2059 -0.1376 328TIP3 H2 1228 0.362 3.303 2.895 -0.0721 -2.7438 -1.4288 329TIP3 OH2 1229 1.847 4.494 3.114 0.0984 -0.1554 -0.3105 329TIP3 H1 1230 1.772 4.552 3.124 1.3765 1.2573 1.5835 329TIP3 H2 1231 1.808 4.410 3.089 -2.0573 0.6747 0.0348 330TIP3 OH2 1232 0.250 2.669 2.181 0.0573 0.1374 0.2816 330TIP3 H1 1233 0.196 2.743 2.152 -1.0334 -1.2606 -1.4232 330TIP3 H2 1234 0.199 2.626 2.248 -0.2144 -0.2160 -0.1472 331TIP3 OH2 1235 4.615 1.715 0.215 0.4468 0.8761 -0.8893 331TIP3 H1 1236 4.573 1.631 0.198 -0.0145 0.8659 0.2276 331TIP3 H2 1237 4.705 1.693 0.238 -0.3408 0.3861 2.1541 332TIP3 OH2 1238 0.211 4.155 1.987 -0.0422 -0.1597 -0.1151 332TIP3 H1 1239 0.140 4.219 1.981 -0.0245 -0.1657 -0.4052 332TIP3 H2 1240 0.277 4.185 1.925 0.1040 -0.2881 -0.0239 333TIP3 OH2 1241 4.554 4.593 0.009 -0.0333 -0.4659 -0.3751 333TIP3 H1 1242 4.516 4.673 4.810 -2.0885 -1.1966 0.0291 333TIP3 H2 1243 4.558 4.610 0.103 4.5546 1.1286 -0.5824 334TIP3 OH2 1244 2.096 3.505 0.219 0.0182 -0.3644 0.3954 334TIP3 H1 1245 2.070 3.518 0.127 0.0149 -1.0705 0.2944 334TIP3 H2 1246 2.023 3.541 0.269 1.0281 2.2191 0.1749 335TIP3 OH2 1247 1.175 3.739 4.251 -0.0570 0.3156 0.0732 335TIP3 H1 1248 1.175 3.649 4.284 -1.0846 0.0328 -0.6443 335TIP3 H2 1249 1.246 3.740 4.187 -0.0213 0.0157 0.1036 336TIP3 OH2 1250 4.665 3.840 1.126 -0.6118 -0.1034 -0.1657 336TIP3 H1 1251 4.690 3.766 1.071 -0.3751 -0.4063 0.3450 336TIP3 H2 1252 4.739 3.853 1.184 -0.1174 1.3638 -1.0961 337TIP3 OH2 1253 0.841 3.852 4.187 -0.3631 -0.8505 0.4734 337TIP3 H1 1254 0.748 3.854 4.163 -0.1303 0.0256 -0.4063 337TIP3 H2 1255 0.887 3.873 4.106 0.6649 -2.2405 0.6533 338TIP3 OH2 1256 2.647 0.433 4.048 0.0477 0.6249 0.2988 338TIP3 H1 1257 2.637 0.509 4.106 -1.2741 0.7730 -0.0712 338TIP3 H2 1258 2.729 0.447 4.002 0.7285 0.8960 1.5724 339TIP3 OH2 1259 1.421 0.965 1.537 -0.0501 0.2379 0.0485 339TIP3 H1 1260 1.415 1.058 1.516 1.4444 0.5169 0.7740 339TIP3 H2 1261 1.484 0.929 1.475 -1.5083 -0.5794 -1.0269 340TIP3 OH2 1262 1.576 0.338 4.528 -0.2627 0.5893 -0.1196 340TIP3 H1 1263 1.609 0.321 4.440 -0.3912 -0.9489 0.1054 340TIP3 H2 1264 1.500 0.394 4.515 -1.4179 -1.1380 -1.1791 341TIP3 OH2 1265 3.882 4.122 1.628 0.2909 -0.6448 0.5075 341TIP3 H1 1266 3.922 4.137 1.543 -0.6203 -1.1906 -0.0426 341TIP3 H2 1267 3.809 4.062 1.609 -0.4136 -0.1353 1.5438 342TIP3 OH2 1268 4.236 2.722 4.577 0.6021 0.3915 0.0227 342TIP3 H1 1269 4.148 2.754 4.598 0.4317 1.8790 -2.5443 342TIP3 H2 1270 4.233 2.703 4.483 2.9753 0.3244 -0.0995 343TIP3 OH2 1271 4.767 4.155 4.325 0.4023 -0.2107 -0.1228 343TIP3 H1 1272 4.825 4.215 4.278 -0.6153 2.1161 1.3824 343TIP3 H2 1273 4.815 4.130 4.404 0.5340 -0.7979 -0.3828 344TIP3 OH2 1274 3.967 0.615 2.819 0.3607 -0.3938 0.4530 344TIP3 H1 1275 4.014 0.628 2.902 -0.1897 -1.3312 0.9365 344TIP3 H2 1276 3.929 0.528 2.828 -2.7066 0.8391 0.7143 345TIP3 OH2 1277 3.867 2.481 2.542 0.2060 -0.9027 0.3586 345TIP3 H1 1278 3.783 2.524 2.558 1.2347 1.6595 -0.6290 345TIP3 H2 1279 3.898 2.456 2.629 0.2986 1.9878 1.2692 346TIP3 OH2 1280 1.394 0.716 4.580 0.4746 -0.3421 -0.0826 346TIP3 H1 1281 1.489 0.729 4.589 0.4299 -0.7366 1.0528 346TIP3 H2 1282 1.357 0.761 4.656 -0.0675 -2.3313 0.8797 347TIP3 OH2 1283 4.581 1.511 1.768 0.1235 0.2676 -0.1035 347TIP3 H1 1284 4.556 1.467 1.687 -0.7366 -0.0583 0.3224 347TIP3 H2 1285 4.670 1.480 1.786 -0.0572 -0.4386 -0.3932 348TIP3 OH2 1286 3.049 4.181 4.350 -0.5564 0.4232 0.3018 348TIP3 H1 1287 3.132 4.192 4.398 -0.2406 -1.3843 0.2313 348TIP3 H2 1288 3.008 4.106 4.392 -1.7005 0.6870 -0.3303 349TIP3 OH2 1289 0.482 1.834 0.644 -0.0910 -0.2274 0.4939 349TIP3 H1 1290 0.575 1.826 0.665 0.0306 -0.0014 0.0562 349TIP3 H2 1291 0.437 1.813 0.726 0.3211 -1.2416 0.4694 350TIP3 OH2 1292 3.726 3.133 1.042 -0.6455 0.0850 -0.0298 350TIP3 H1 1293 3.653 3.119 1.102 -0.4132 0.1671 0.2781 350TIP3 H2 1294 3.711 3.071 0.971 0.4815 -1.9906 1.4032 351TIP3 OH2 1295 4.273 2.884 3.453 0.3304 0.6482 -0.0024 351TIP3 H1 1296 4.267 2.968 3.499 1.3599 0.1996 0.9784 351TIP3 H2 1297 4.254 2.818 3.519 1.1442 0.0313 -0.3634 352TIP3 OH2 1298 3.259 3.406 4.753 -0.4533 -0.4570 0.6197 352TIP3 H1 1299 3.304 3.480 4.712 0.4289 -0.4964 1.4679 352TIP3 H2 1300 3.292 3.329 4.707 0.5450 -0.5025 1.3788 353TIP3 OH2 1301 1.166 2.657 2.365 -0.4108 0.4267 0.0828 353TIP3 H1 1302 1.072 2.667 2.382 -0.4834 -1.1996 0.8336 353TIP3 H2 1303 1.188 2.731 2.308 -2.1473 0.8317 -0.1257 354TIP3 OH2 1304 0.174 0.560 0.472 0.0220 0.3071 -0.4332 354TIP3 H1 1305 0.185 0.646 0.514 -0.6914 0.3018 -0.2310 354TIP3 H2 1306 0.080 0.544 0.474 -0.0485 0.3478 -2.1167 355TIP3 OH2 1307 3.403 1.838 3.568 0.3309 0.0721 0.5556 355TIP3 H1 1308 3.461 1.915 3.569 0.2601 0.1317 0.1229 355TIP3 H2 1309 3.451 1.773 3.517 0.0740 0.0777 0.3030 356TIP3 OH2 1310 0.114 2.386 3.373 -0.2265 0.1545 -0.1094 356TIP3 H1 1311 0.054 2.411 3.302 1.3773 2.0268 -0.9111 356TIP3 H2 1312 0.082 2.433 3.449 -1.3993 -1.1082 0.2056 357TIP3 OH2 1313 3.695 2.526 4.815 0.4604 -0.0761 -0.6597 357TIP3 H1 1314 3.667 2.611 0.013 0.7960 0.1745 -0.9782 357TIP3 H2 1315 3.676 2.463 0.046 -1.1689 0.0308 -0.9600 358TIP3 OH2 1316 4.034 2.916 0.361 0.2816 0.0875 0.0523 358TIP3 H1 1317 4.020 2.892 0.269 0.0168 1.2486 -0.2208 358TIP3 H2 1318 4.121 2.955 0.364 -0.4116 1.7227 -0.0723 359TIP3 OH2 1319 2.479 3.621 4.754 0.2370 0.0727 -0.3256 359TIP3 H1 1320 2.558 3.667 4.783 -0.6158 1.8877 -0.7424 359TIP3 H2 1321 2.450 3.571 4.830 1.7439 -0.6052 -0.1619 360TIP3 OH2 1322 3.941 2.719 4.618 -0.2725 -0.7384 0.3805 360TIP3 H1 1323 3.954 2.637 4.570 -2.0274 -0.3967 -0.7812 360TIP3 H2 1324 3.874 2.766 4.567 0.2797 1.1682 1.3322 361TIP3 OH2 1325 2.895 2.623 3.437 0.8392 0.1184 -0.4724 361TIP3 H1 1326 2.855 2.605 3.352 0.9760 1.0964 -0.7606 361TIP3 H2 1327 2.988 2.607 3.425 0.6324 -1.6712 0.0601 362TIP3 OH2 1328 3.201 0.221 3.728 -0.1215 0.0151 0.0703 362TIP3 H1 1329 3.263 0.189 3.664 0.4882 -1.5664 1.3729 362TIP3 H2 1330 3.115 0.211 3.686 0.1271 -2.4275 -0.0299 363TIP3 OH2 1331 1.808 3.341 0.766 -0.8201 -0.2551 -0.3474 363TIP3 H1 1332 1.892 3.376 0.736 0.0977 0.7034 2.8838 363TIP3 H2 1333 1.756 3.419 0.784 -0.9079 -0.6911 1.4195 364TIP3 OH2 1334 4.574 2.491 4.589 0.0038 -0.0028 0.3027 364TIP3 H1 1335 4.492 2.454 4.621 -0.1791 0.0205 -0.1386 364TIP3 H2 1336 4.633 2.416 4.581 0.3068 0.0862 1.4451 365TIP3 OH2 1337 1.472 2.619 1.275 -0.1963 0.1029 0.2030 365TIP3 H1 1338 1.466 2.580 1.187 -0.6247 0.2166 0.1784 365TIP3 H2 1339 1.469 2.714 1.259 0.7576 0.1511 0.2682 366TIP3 OH2 1340 4.245 1.317 2.335 -0.3544 0.2020 0.2779 366TIP3 H1 1341 4.336 1.331 2.361 -0.0964 0.1655 -0.5748 366TIP3 H2 1342 4.201 1.398 2.360 0.0382 0.4585 0.1590 367TIP3 OH2 1343 0.239 4.281 1.131 0.2178 -0.4375 0.1331 367TIP3 H1 1344 0.290 4.328 1.198 -0.8872 -0.0878 0.7598 367TIP3 H2 1345 0.191 4.351 1.085 0.3741 -0.7507 -0.5132 368TIP3 OH2 1346 4.101 4.070 0.044 -0.1495 0.2018 -0.5428 368TIP3 H1 1347 4.161 4.012 4.836 -0.8931 0.0591 -1.3488 368TIP3 H2 1348 4.158 4.131 0.091 0.6686 1.3226 -2.8212 369TIP3 OH2 1349 3.889 1.736 0.225 -0.0485 0.2116 -0.0404 369TIP3 H1 1350 3.917 1.695 0.306 -1.2731 -0.4582 0.0663 369TIP3 H2 1351 3.853 1.820 0.251 2.7651 1.6031 -0.2921 370TIP3 OH2 1352 3.664 0.261 4.217 -0.2809 0.1680 0.2134 370TIP3 H1 1353 3.577 0.271 4.179 -0.1347 0.9380 0.0746 370TIP3 H2 1354 3.700 0.183 4.174 -1.5645 -1.2630 1.5760 371TIP3 OH2 1355 3.210 0.646 0.660 -0.2671 0.3018 -0.7829 371TIP3 H1 1356 3.126 0.600 0.672 -0.1944 0.4268 0.3184 371TIP3 H2 1357 3.219 0.655 0.565 -1.5340 0.3355 -0.9200 372TIP3 OH2 1358 2.698 2.629 4.821 0.4170 -0.9156 -0.3995 372TIP3 H1 1359 2.619 2.606 0.032 0.1500 -0.8343 -0.7793 372TIP3 H2 1360 2.675 2.612 4.730 0.1167 1.0555 -0.7308 373TIP3 OH2 1361 1.632 1.447 2.901 -0.7669 0.5467 -0.1778 373TIP3 H1 1362 1.604 1.518 2.844 -1.2517 0.7568 0.3164 373TIP3 H2 1363 1.578 1.372 2.876 -0.5712 0.4748 -0.3891 374TIP3 OH2 1364 4.122 3.606 3.449 -0.8173 0.4592 -0.7801 374TIP3 H1 1365 4.175 3.668 3.500 1.3260 -1.7300 -0.1283 374TIP3 H2 1366 4.167 3.602 3.364 -0.9528 -0.1251 -0.8278 375TIP3 OH2 1367 0.375 2.662 2.759 -0.2932 0.1829 0.2401 375TIP3 H1 1368 0.344 2.751 2.770 0.0765 0.2595 0.6961 375TIP3 H2 1369 0.468 2.671 2.739 -0.2458 -0.1025 0.3267 376TIP3 OH2 1370 4.295 4.084 4.400 -0.0132 0.0308 -0.1731 376TIP3 H1 1371 4.381 4.125 4.411 -0.0283 0.0478 -0.1202 376TIP3 H2 1372 4.235 4.140 4.448 -0.1759 0.4360 -0.8431 377TIP3 OH2 1373 1.947 0.238 3.076 -0.2274 0.1727 -0.3206 377TIP3 H1 1374 1.892 0.268 3.149 0.2030 1.6063 -0.5404 377TIP3 H2 1375 1.984 0.319 3.041 2.1683 -0.7472 -0.0703 378TIP3 OH2 1376 1.671 0.348 1.349 0.0827 -0.1821 -0.1972 378TIP3 H1 1377 1.650 0.427 1.299 -1.8618 -0.5797 -0.0701 378TIP3 H2 1378 1.690 0.380 1.437 0.7542 0.2594 -0.4916 379TIP3 OH2 1379 0.091 0.057 3.671 -0.1084 0.4435 -0.1654 379TIP3 H1 1380 0.072 0.107 3.591 1.3949 -0.8661 -1.3982 379TIP3 H2 1381 0.181 0.081 3.693 0.0610 -0.4881 0.1760 380TIP3 OH2 1382 1.049 1.398 2.137 -0.3579 -0.3586 -0.2276 380TIP3 H1 1383 1.007 1.416 2.221 -0.0731 2.3065 -0.5827 380TIP3 H2 1384 1.068 1.484 2.100 0.7703 -1.4583 -2.4226 381TIP3 OH2 1385 4.673 3.216 3.355 0.1199 0.3021 0.1936 381TIP3 H1 1386 4.684 3.266 3.436 -2.0241 0.2444 0.5856 381TIP3 H2 1387 4.697 3.277 3.285 -0.1523 1.0911 0.7767 382TIP3 OH2 1388 3.066 4.156 2.151 -0.4635 0.3780 0.3342 382TIP3 H1 1389 2.984 4.197 2.178 -0.0589 1.3871 0.0357 382TIP3 H2 1390 3.134 4.201 2.201 0.0938 0.8495 -0.8236 383TIP3 OH2 1391 1.000 0.469 3.408 0.5466 0.3401 -0.0436 383TIP3 H1 1392 0.977 0.488 3.317 -0.4663 0.0648 0.1408 383TIP3 H2 1393 1.055 0.390 3.403 0.1229 0.0639 -0.3822 384TIP3 OH2 1394 0.274 2.490 4.136 0.5793 -0.1281 -0.4848 384TIP3 H1 1395 0.232 2.554 4.079 -0.9278 -1.4151 -0.8757 384TIP3 H2 1396 0.361 2.526 4.153 -0.8402 3.0057 0.9461 385TIP3 OH2 1397 4.489 1.706 3.757 0.0598 -0.1326 -0.3818 385TIP3 H1 1398 4.451 1.655 3.828 1.2262 -0.1988 0.2190 385TIP3 H2 1399 4.417 1.719 3.696 -0.9547 -0.1227 0.7780 386TIP3 OH2 1400 3.738 3.237 4.774 0.3391 -0.3239 -0.4896 386TIP3 H1 1401 3.712 3.145 4.778 1.4123 -0.6269 -0.2945 386TIP3 H2 1402 3.833 3.236 4.781 0.3087 0.8559 0.4143 387TIP3 OH2 1403 4.194 0.683 2.524 -0.1924 0.0920 0.0740 387TIP3 H1 1404 4.276 0.693 2.475 -1.2026 0.6095 -1.5775 387TIP3 H2 1405 4.200 0.748 2.594 0.0269 1.4781 -1.1781 388TIP3 OH2 1406 4.012 2.030 2.693 0.2460 -0.0035 -0.2559 388TIP3 H1 1407 4.039 2.023 2.602 -0.0410 0.3411 -0.3717 388TIP3 H2 1408 3.978 1.944 2.715 1.1664 -0.3630 -0.1889 389TIP3 OH2 1409 1.601 4.426 2.142 0.1637 -0.2781 -0.3414 389TIP3 H1 1410 1.616 4.333 2.123 1.4594 0.2491 -2.1632 389TIP3 H2 1411 1.651 4.473 2.075 -1.2454 1.7476 -0.0677 390TIP3 OH2 1412 4.655 3.408 3.056 0.3555 -0.2759 -0.5795 390TIP3 H1 1413 4.633 3.452 2.974 -0.3844 0.0368 -0.2258 390TIP3 H2 1414 4.671 3.317 3.032 2.7840 0.3129 -1.4723 391TIP3 OH2 1415 0.801 2.294 3.959 1.0322 -0.1488 -0.5468 391TIP3 H1 1416 0.786 2.298 4.053 0.3914 -0.2535 -0.6405 391TIP3 H2 1417 0.858 2.368 3.941 0.4378 0.4070 -0.2053 392TIP3 OH2 1418 0.619 2.966 0.820 0.0204 0.2505 0.3813 392TIP3 H1 1419 0.655 3.007 0.899 0.7708 1.0562 -0.3525 392TIP3 H2 1420 0.533 3.007 0.808 -0.2366 -0.1114 0.9486 393TIP3 OH2 1421 4.787 2.120 2.673 -0.3441 -0.5659 -0.6844 393TIP3 H1 1422 4.777 2.091 2.763 -0.7758 2.2144 0.2808 393TIP3 H2 1423 4.703 2.098 2.631 -0.2521 -1.5999 -0.3482 394TIP3 OH2 1424 1.191 2.233 0.996 -0.4726 -0.0594 0.2665 394TIP3 H1 1425 1.285 2.239 0.980 -0.0904 -0.7592 1.9606 394TIP3 H2 1426 1.167 2.319 1.030 -0.7305 0.5273 -1.3255 395TIP3 OH2 1427 1.021 0.473 0.755 0.0219 -0.3427 0.2222 395TIP3 H1 1428 1.021 0.557 0.802 -0.9550 0.0638 -0.4654 395TIP3 H2 1429 1.022 0.497 0.663 0.6511 -1.1203 0.0137 396TIP3 OH2 1430 0.959 1.079 1.526 0.1481 0.9851 0.0091 396TIP3 H1 1431 1.022 1.036 1.468 -0.7629 1.0407 -1.0476 396TIP3 H2 1432 0.945 1.016 1.596 1.1597 0.8545 0.1170 397TIP3 OH2 1433 0.889 2.069 4.778 -0.3435 0.5899 0.2432 397TIP3 H1 1434 0.941 2.059 0.019 -0.7995 1.3101 0.6395 397TIP3 H2 1435 0.821 2.002 4.785 0.2029 -0.0003 -0.0204 398TIP3 OH2 1436 0.385 2.117 1.690 0.5221 -0.3276 0.2104 398TIP3 H1 1437 0.330 2.134 1.766 -0.3358 -0.7510 -0.3057 398TIP3 H2 1438 0.389 2.201 1.644 0.2255 -0.3200 0.1970 399TIP3 OH2 1439 4.390 2.257 2.441 -0.2026 -0.1939 0.0616 399TIP3 H1 1440 4.453 2.322 2.471 0.7573 -1.3303 0.6022 399TIP3 H2 1441 4.310 2.275 2.491 0.8185 -0.9268 2.0475 400TIP3 OH2 1442 0.618 2.428 1.242 -0.0886 -0.1837 -0.3327 400TIP3 H1 1443 0.679 2.502 1.242 -1.1876 0.7684 0.4931 400TIP3 H2 1444 0.552 2.451 1.308 -0.5533 -1.8399 -0.1657 401TIP3 OH2 1445 0.524 3.063 2.333 -0.4479 -0.8478 0.3108 401TIP3 H1 1446 0.460 3.017 2.388 -1.1107 0.5856 0.7940 401TIP3 H2 1447 0.590 3.095 2.395 -0.4320 -0.4469 0.0909 402TIP3 OH2 1448 1.268 2.985 3.329 -0.2546 0.2410 -0.4941 402TIP3 H1 1449 1.249 2.955 3.418 -2.2658 2.2159 -0.1445 402TIP3 H2 1450 1.362 2.970 3.318 0.3203 0.9950 2.4116 403TIP3 OH2 1451 4.422 2.394 0.370 -0.1564 0.3122 -0.2353 403TIP3 H1 1452 4.514 2.408 0.348 -0.8754 1.8332 -2.6955 403TIP3 H2 1453 4.395 2.476 0.412 -0.7779 0.5718 -1.1127 404TIP3 OH2 1454 3.558 0.395 2.909 0.2781 0.4464 0.0382 404TIP3 H1 1455 3.627 0.333 2.933 -0.3972 -1.2409 -2.0488 404TIP3 H2 1456 3.485 0.339 2.882 -0.9524 2.1889 -0.3807 405TIP3 OH2 1457 3.301 4.603 4.335 0.1536 0.2268 0.2658 405TIP3 H1 1458 3.386 4.566 4.355 0.6921 0.0220 -2.0516 405TIP3 H2 1459 3.245 4.528 4.316 -0.0193 0.4248 -0.0325 406TIP3 OH2 1460 1.811 0.000 0.137 -0.1525 0.4677 -0.1024 406TIP3 H1 1461 1.849 4.751 0.142 -0.2275 0.4997 1.5083 406TIP3 H2 1462 1.882 0.055 0.105 -0.0939 -0.1517 -1.0872 407TIP3 OH2 1463 1.044 1.068 1.089 -0.0610 -0.0831 -0.1086 407TIP3 H1 1464 1.086 1.077 1.174 -0.6424 -3.2671 0.6234 407TIP3 H2 1465 1.087 0.992 1.049 -1.7138 -0.3537 -1.4740 408TIP3 OH2 1466 2.472 2.080 3.371 -0.3175 0.0134 0.1530 408TIP3 H1 1467 2.553 2.104 3.324 0.2260 -1.0463 0.5095 408TIP3 H2 1468 2.503 2.038 3.451 -1.2435 0.1422 0.5881 409TIP3 OH2 1469 4.026 4.838 4.751 0.5281 -0.5731 0.4399 409TIP3 H1 1470 3.942 4.793 4.756 0.3287 -0.6709 -2.3719 409TIP3 H2 1471 4.087 4.770 4.723 0.7678 0.2839 -1.1994 410TIP3 OH2 1472 3.492 4.172 1.697 -0.4544 -0.2747 0.7216 410TIP3 H1 1473 3.579 4.168 1.735 1.0142 1.1296 -2.1564 410TIP3 H2 1474 3.432 4.170 1.773 1.9646 -2.1511 2.7340 411TIP3 OH2 1475 0.138 3.096 2.674 0.3065 -0.0412 0.5121 411TIP3 H1 1476 0.080 3.169 2.696 -1.5673 -0.4826 -2.5070 411TIP3 H2 1477 0.215 3.138 2.635 -0.5226 0.3974 -0.7111 412TIP3 OH2 1478 0.491 0.366 2.997 -0.2437 0.3783 0.0695 412TIP3 H1 1479 0.474 0.338 3.087 -2.1189 -1.5199 -0.7838 412TIP3 H2 1480 0.582 0.397 2.998 1.3097 -3.5496 1.7453 413TIP3 OH2 1481 2.169 1.380 0.839 0.1402 -0.1382 0.1914 413TIP3 H1 1482 2.210 1.322 0.775 2.7957 2.7511 -0.9781 413TIP3 H2 1483 2.229 1.379 0.914 -0.5779 -0.0011 0.7847 414TIP3 OH2 1484 0.339 4.349 2.463 -0.0337 -0.1419 -0.0237 414TIP3 H1 1485 0.343 4.437 2.425 -0.4923 0.0100 0.2781 414TIP3 H2 1486 0.297 4.296 2.395 2.3589 -0.6731 -1.1979 415TIP3 OH2 1487 4.220 1.066 1.986 -0.2490 -0.3790 0.5433 415TIP3 H1 1488 4.262 1.095 1.905 1.2825 0.4597 1.5734 415TIP3 H2 1489 4.293 1.041 2.043 -1.2324 -0.2101 1.9256 416TIP3 OH2 1490 3.807 1.427 0.318 0.1719 -0.0856 -0.6379 416TIP3 H1 1491 3.885 1.371 0.328 1.0129 1.1114 -0.2461 416TIP3 H2 1492 3.747 1.395 0.386 0.3275 -0.9909 -0.9078 417TIP3 OH2 1493 2.725 4.466 4.043 -0.0908 0.1344 0.2921 417TIP3 H1 1494 2.793 4.430 4.101 0.7491 0.0938 -0.6801 417TIP3 H2 1495 2.720 4.403 3.971 -1.2594 0.0807 0.3983 418TIP3 OH2 1496 3.924 4.185 1.097 -0.2838 -0.0625 0.1191 418TIP3 H1 1497 3.829 4.190 1.105 -0.2544 -0.2557 0.6307 418TIP3 H2 1498 3.950 4.270 1.061 -0.6217 0.0941 0.2439 419TIP3 OH2 1499 0.382 1.581 3.447 0.5135 0.0507 0.3234 419TIP3 H1 1500 0.409 1.650 3.386 -1.0497 -0.0426 -0.5370 419TIP3 H2 1501 0.313 1.622 3.500 0.9898 -0.2513 1.1914 420TIP3 OH2 1502 4.684 0.739 3.803 0.7874 0.1956 0.1484 420TIP3 H1 1503 4.613 0.772 3.858 0.0849 0.1865 -0.7196 420TIP3 H2 1504 4.662 0.646 3.790 1.2358 0.0692 0.2907 421TIP3 OH2 1505 2.236 1.488 4.392 -0.0090 -0.4958 0.4409 421TIP3 H1 1506 2.244 1.502 4.298 0.2019 -0.4166 0.4694 421TIP3 H2 1507 2.189 1.405 4.400 0.4860 -0.7980 0.2618 422TIP3 OH2 1508 3.829 1.865 2.326 0.0338 -0.0613 0.5846 422TIP3 H1 1509 3.883 1.790 2.302 1.0185 0.8914 -0.2994 422TIP3 H2 1510 3.888 1.924 2.373 -0.6827 0.2462 1.1202 423TIP3 OH2 1511 0.257 3.686 3.454 0.0025 -0.1771 0.5056 423TIP3 H1 1512 0.254 3.612 3.515 1.7417 -0.0456 0.8143 423TIP3 H2 1513 0.314 3.750 3.497 -0.1679 0.6659 -0.4818 424TIP3 OH2 1514 2.157 4.232 3.397 -0.7584 -0.1062 -0.5494 424TIP3 H1 1515 2.187 4.317 3.363 -1.0646 0.8476 1.4321 424TIP3 H2 1516 2.215 4.213 3.471 -2.0518 -0.5224 0.4093 425TIP3 OH2 1517 3.484 0.998 2.566 0.6001 -0.3793 0.1014 425TIP3 H1 1518 3.494 1.005 2.471 -1.0418 -2.9172 -0.3581 425TIP3 H2 1519 3.397 1.034 2.584 0.0963 -1.6650 0.3319 426TIP3 OH2 1520 0.693 1.978 1.383 0.1733 0.0134 0.5501 426TIP3 H1 1521 0.761 1.919 1.413 -0.0929 -0.7848 -0.3683 426TIP3 H2 1522 0.735 2.032 1.316 -0.1042 -0.5641 -0.1073 427TIP3 OH2 1523 3.757 2.475 3.494 0.7674 0.3534 0.0321 427TIP3 H1 1524 3.689 2.472 3.561 1.2798 0.4502 0.5720 427TIP3 H2 1525 3.745 2.395 3.444 1.3986 -0.5678 1.2871 428TIP3 OH2 1526 3.604 3.877 0.191 -0.2853 -0.0829 0.1966 428TIP3 H1 1527 3.598 3.861 0.285 -0.5238 -0.5400 0.1076 428TIP3 H2 1528 3.667 3.949 0.182 -1.0308 0.6549 0.7695 429TIP3 OH2 1529 2.028 2.040 3.521 0.7815 0.1414 0.1758 429TIP3 H1 1530 2.004 1.953 3.552 -1.0426 0.9246 1.1244 429TIP3 H2 1531 1.984 2.100 3.581 -0.8306 1.7325 -2.3674 430TIP3 OH2 1532 3.473 0.979 0.040 -0.0963 -0.3277 -0.4125 430TIP3 H1 1533 3.519 1.029 0.107 -0.1947 1.8426 -1.8609 430TIP3 H2 1534 3.497 1.021 4.796 -1.3654 -1.7788 -1.5951 431TIP3 OH2 1535 0.804 4.310 2.661 -0.0415 0.1488 -0.5002 431TIP3 H1 1536 0.757 4.354 2.590 0.9047 -0.7585 -1.7342 431TIP3 H2 1537 0.739 4.249 2.698 -0.7522 1.1291 -0.0874 432TIP3 OH2 1538 3.328 3.252 4.352 0.5606 -0.4598 -0.4004 432TIP3 H1 1539 3.347 3.299 4.271 -1.9819 0.9075 -0.2942 432TIP3 H2 1540 3.277 3.176 4.323 -0.5338 0.1444 -0.1138 433TIP3 OH2 1541 1.145 1.582 0.123 -0.2188 0.5193 0.1471 433TIP3 H1 1542 1.217 1.595 0.062 0.2492 -1.4364 0.1953 433TIP3 H2 1543 1.164 1.641 0.196 0.8002 0.7596 -0.2969 434TIP3 OH2 1544 2.652 3.284 1.879 0.8342 0.0076 -0.4087 434TIP3 H1 1545 2.578 3.309 1.824 1.1483 1.5874 -0.1506 434TIP3 H2 1546 2.642 3.190 1.891 -2.0052 0.3486 0.8321 435TIP3 OH2 1547 2.866 1.226 2.308 0.1753 0.0383 0.5139 435TIP3 H1 1548 2.872 1.155 2.244 1.1076 0.7245 -0.1945 435TIP3 H2 1549 2.870 1.182 2.393 -0.0913 -0.8176 0.0954 436TIP3 OH2 1550 2.647 2.751 4.348 0.1264 0.6547 0.0388 436TIP3 H1 1551 2.700 2.712 4.279 0.0103 1.8889 -0.7645 436TIP3 H2 1552 2.565 2.700 4.346 -0.1673 1.1303 -1.2494 437TIP3 OH2 1553 1.353 4.266 2.118 0.0684 -0.6014 -0.2837 437TIP3 H1 1554 1.393 4.352 2.136 1.2636 -1.0012 -0.9099 437TIP3 H2 1555 1.413 4.203 2.157 -0.5692 -1.1874 -0.2298 438TIP3 OH2 1556 1.877 4.793 2.071 -0.2078 -0.1068 0.4187 438TIP3 H1 1557 1.911 4.813 2.158 -0.5791 -1.0602 0.8008 438TIP3 H2 1558 1.785 4.770 2.085 -0.7272 1.3301 -0.4529 439TIP3 OH2 1559 4.317 1.996 1.803 0.3128 -0.1902 -0.3783 439TIP3 H1 1560 4.221 1.998 1.805 0.2890 -0.8813 -0.5142 439TIP3 H2 1561 4.344 2.045 1.880 -0.1334 0.8795 -0.8758 440TIP3 OH2 1562 0.588 0.160 4.556 0.0201 -0.5098 -0.0814 440TIP3 H1 1563 0.644 0.231 4.589 0.8132 -2.4017 3.1288 440TIP3 H2 1564 0.506 0.170 4.604 -0.8184 -0.3342 -1.5003 441TIP3 OH2 1565 0.871 4.163 3.548 -0.2094 0.6998 0.7160 441TIP3 H1 1566 0.804 4.165 3.479 0.2647 -1.0015 0.1572 441TIP3 H2 1567 0.933 4.232 3.524 0.4460 -0.4683 -1.1114 442TIP3 OH2 1568 1.946 1.559 4.274 -0.1796 0.3081 -0.5095 442TIP3 H1 1569 2.006 1.632 4.257 -0.5728 1.1833 1.5273 442TIP3 H2 1570 1.991 1.482 4.240 1.7071 1.0729 0.1334 443TIP3 OH2 1571 0.791 4.375 1.018 0.2563 -0.0105 -0.2813 443TIP3 H1 1572 0.790 4.412 0.930 0.1573 0.9798 0.1300 443TIP3 H2 1573 0.844 4.296 1.010 0.7512 0.3956 -1.1021 444TIP3 OH2 1574 3.230 2.060 3.852 0.2794 0.1351 0.5544 444TIP3 H1 1575 3.275 2.088 3.772 0.3115 -0.2389 0.4432 444TIP3 H2 1576 3.297 2.070 3.920 1.6859 -3.5837 -0.0758 445TIP3 OH2 1577 0.895 2.588 1.349 -0.1509 0.3629 0.4623 445TIP3 H1 1578 0.972 2.620 1.396 -0.1776 1.5673 -0.2744 445TIP3 H2 1579 0.823 2.600 1.411 0.1401 -0.1130 0.8991 446TIP3 OH2 1580 2.482 0.087 0.353 0.8478 0.6712 -0.1595 446TIP3 H1 1581 2.389 0.077 0.332 0.8713 2.4526 -1.4196 446TIP3 H2 1582 2.514 4.837 0.366 -1.4030 0.0770 2.2448 447TIP3 OH2 1583 2.661 4.334 3.598 0.0193 0.2316 0.3742 447TIP3 H1 1584 2.735 4.373 3.644 -0.8706 1.5439 0.7591 447TIP3 H2 1585 2.669 4.364 3.508 -0.2243 0.6594 0.4926 448TIP3 OH2 1586 4.213 3.747 3.984 0.1413 0.4967 -0.0304 448TIP3 H1 1587 4.276 3.781 4.047 -0.3696 0.5288 0.4715 448TIP3 H2 1588 4.235 3.654 3.976 -0.6553 0.1624 1.2752 449TIP3 OH2 1589 4.672 3.234 4.639 0.1027 0.1457 0.3344 449TIP3 H1 1590 4.603 3.292 4.672 -0.3717 -0.2674 0.0828 449TIP3 H2 1591 4.626 3.152 4.619 0.8332 -0.4473 1.0440 450TIP3 OH2 1592 1.918 2.334 3.340 -0.2468 -0.1247 -0.1010 450TIP3 H1 1593 1.994 2.310 3.394 0.2237 -0.4222 -0.8754 450TIP3 H2 1594 1.883 2.250 3.310 0.9521 0.0598 -2.2156 451TIP3 OH2 1595 0.737 3.682 2.114 0.2752 0.3635 -0.0829 451TIP3 H1 1596 0.742 3.718 2.025 2.2956 -1.0263 -0.6009 451TIP3 H2 1597 0.753 3.756 2.171 0.6698 0.9727 -0.9613 452TIP3 OH2 1598 1.219 3.586 1.746 0.2054 0.2223 -0.2506 452TIP3 H1 1599 1.216 3.592 1.842 -3.0624 1.4002 -0.3061 452TIP3 H2 1600 1.232 3.677 1.718 -0.0594 0.0473 -0.9401 453TIP3 OH2 1601 3.190 0.570 3.890 -0.1639 0.1019 -0.3032 453TIP3 H1 1602 3.115 0.624 3.869 0.3317 0.5410 -1.0272 453TIP3 H2 1603 3.252 0.630 3.932 -0.7235 -0.5473 1.5379 454TIP3 OH2 1604 4.131 3.576 2.306 0.2950 0.6497 0.1075 454TIP3 H1 1605 4.172 3.516 2.368 -0.6855 0.3392 0.4724 454TIP3 H2 1606 4.192 3.650 2.300 0.4970 0.5921 1.2884 455TIP3 OH2 1607 0.673 1.943 2.130 -0.6324 -0.1500 0.0094 455TIP3 H1 1608 0.650 1.987 2.048 -0.5347 0.7171 0.4362 455TIP3 H2 1609 0.591 1.904 2.161 -0.2517 -2.4355 -1.6169 456TIP3 OH2 1610 2.674 0.267 0.624 -0.1217 -0.1718 -0.5056 456TIP3 H1 1611 2.698 0.188 0.577 0.1151 0.2877 -1.1809 456TIP3 H2 1612 2.725 0.264 0.705 -0.1327 -0.7162 -0.5208 457TIP3 OH2 1613 0.275 2.660 1.212 0.1779 0.4893 -0.5223 457TIP3 H1 1614 0.274 2.702 1.126 -0.9924 0.6375 -0.4488 457TIP3 H2 1615 0.215 2.712 1.266 -0.7207 -0.7959 -0.2165 458TIP3 OH2 1616 2.902 1.474 4.012 0.3163 0.8478 -0.5813 458TIP3 H1 1617 2.897 1.379 4.020 -0.1943 0.9481 0.3127 458TIP3 H2 1618 2.992 1.491 3.982 0.6096 0.1313 -0.1104 459TIP3 OH2 1619 4.679 0.058 0.340 -0.4876 0.3135 -0.2899 459TIP3 H1 1620 4.620 0.098 0.403 -0.4634 -0.0523 -0.0341 459TIP3 H2 1621 4.752 0.120 0.334 0.5459 -0.6255 1.6610 460TIP3 OH2 1622 0.230 1.589 2.872 0.4855 0.2008 0.3885 460TIP3 H1 1623 0.171 1.620 2.941 1.2502 1.2999 0.5718 460TIP3 H2 1624 0.180 1.520 2.828 -1.0516 1.2988 0.3360 461TIP3 OH2 1625 4.600 3.261 2.134 -0.5883 0.9528 -0.1299 461TIP3 H1 1626 4.512 3.257 2.096 -1.0010 1.3882 0.7350 461TIP3 H2 1627 4.642 3.334 2.089 -0.6926 0.7868 -0.4996 462TIP3 OH2 1628 4.575 3.651 2.799 -0.3321 -0.0777 -0.0264 462TIP3 H1 1629 4.539 3.685 2.880 -1.7287 2.7306 -1.6847 462TIP3 H2 1630 4.661 3.694 2.791 0.4060 -1.3842 0.5436 463TIP3 OH2 1631 1.361 2.462 0.412 0.1892 0.1141 -0.6915 463TIP3 H1 1632 1.404 2.489 0.330 1.8435 0.6178 0.2877 463TIP3 H2 1633 1.367 2.539 0.468 -2.1921 0.2431 -0.5342 464TIP3 OH2 1634 2.599 1.285 0.905 0.9616 -0.2594 -0.9177 464TIP3 H1 1635 2.667 1.218 0.898 1.5433 0.4406 -2.4671 464TIP3 H2 1636 2.646 1.364 0.933 0.1185 -0.6700 2.0038 465TIP3 OH2 1637 1.913 2.683 3.418 0.2158 -0.3654 0.0219 465TIP3 H1 1638 1.843 2.621 3.435 0.7397 -1.3053 -1.0827 465TIP3 H2 1639 1.993 2.637 3.443 0.5147 0.4127 0.5501 466TIP3 OH2 1640 0.162 4.313 0.799 0.3929 -0.4209 0.4869 466TIP3 H1 1641 0.090 4.322 0.736 -1.4536 -1.8870 2.2242 466TIP3 H2 1642 0.145 4.380 0.865 0.3640 -1.0239 1.1101 467TIP3 OH2 1643 2.605 2.206 0.914 -0.6656 0.4073 -0.4934 467TIP3 H1 1644 2.591 2.112 0.924 0.5806 0.1731 -0.7163 467TIP3 H2 1645 2.626 2.236 1.002 -0.0535 0.2787 -0.5905 468TIP3 OH2 1646 0.212 1.327 3.375 -0.3855 0.1185 -0.4753 468TIP3 H1 1647 0.246 1.321 3.286 0.2235 0.7113 -0.2854 468TIP3 H2 1648 0.258 1.401 3.414 -0.7095 -0.0801 0.3070 469TIP3 OH2 1649 1.915 3.962 3.330 0.6281 0.0537 0.0772 469TIP3 H1 1650 1.936 3.928 3.243 -1.1186 -0.6934 -0.0953 469TIP3 H2 1651 1.953 3.898 3.390 1.1995 0.1810 -0.1399 470TIP3 OH2 1652 2.734 3.031 2.306 -0.4896 -0.2891 0.4136 470TIP3 H1 1653 2.801 3.087 2.266 -0.5965 0.8125 1.7180 470TIP3 H2 1654 2.663 3.029 2.242 -0.7004 1.5070 0.5505 471TIP3 OH2 1655 2.495 3.478 1.514 -0.1571 -0.0440 0.3302 471TIP3 H1 1656 2.489 3.392 1.472 -2.7216 -0.5769 1.6153 471TIP3 H2 1657 2.427 3.531 1.473 0.7729 1.1209 0.2124 472TIP3 OH2 1658 1.834 2.065 2.857 -0.0999 0.0595 0.0502 472TIP3 H1 1659 1.880 2.130 2.911 -0.6549 0.0191 0.5827 472TIP3 H2 1660 1.889 2.054 2.780 0.4392 0.5148 0.3681 473TIP3 OH2 1661 4.105 1.819 4.492 -0.2322 0.0733 -0.6986 473TIP3 H1 1662 4.089 1.872 4.569 -0.2337 -1.5463 0.4616 473TIP3 H2 1663 4.018 1.805 4.454 -0.1380 1.7453 -1.6735 474TIP3 OH2 1664 1.830 0.454 2.913 0.1902 0.7148 -0.1932 474TIP3 H1 1665 1.778 0.511 2.856 2.1344 0.6933 -2.1436 474TIP3 H2 1666 1.812 0.365 2.880 -0.7435 0.4066 1.0623 475TIP3 OH2 1667 2.212 1.923 2.306 0.0741 0.0539 -0.0433 475TIP3 H1 1668 2.218 1.987 2.235 0.8956 -0.4445 -0.4350 475TIP3 H2 1669 2.298 1.927 2.349 1.4433 -3.1265 -2.1273 476TIP3 OH2 1670 2.990 1.549 1.878 0.2961 0.7887 0.7570 476TIP3 H1 1671 2.919 1.513 1.826 0.4303 1.3152 0.1920 476TIP3 H2 1672 2.992 1.496 1.957 1.7146 -1.7183 -0.8055 477TIP3 OH2 1673 3.583 1.409 2.771 -0.1731 -0.3710 0.6853 477TIP3 H1 1674 3.642 1.357 2.825 -0.4907 -0.8763 0.5479 477TIP3 H2 1675 3.640 1.448 2.704 -0.0069 -0.9031 0.5167 478TIP3 OH2 1676 4.788 4.205 4.619 -0.3785 0.3531 0.3094 478TIP3 H1 1677 4.803 4.293 4.583 1.3690 1.3938 3.2040 478TIP3 H2 1678 4.705 4.212 4.665 0.1947 0.8431 1.3149 479TIP3 OH2 1679 0.934 1.954 1.669 0.1578 -0.0173 0.1761 479TIP3 H1 1680 0.991 1.958 1.746 0.7457 1.6708 -0.2953 479TIP3 H2 1681 0.885 2.037 1.671 -1.1306 -0.7459 -0.3031 480TIP3 OH2 1682 3.961 0.766 0.779 -0.3131 -0.2005 0.1131 480TIP3 H1 1683 4.004 0.851 0.769 1.1382 -0.9263 -0.0613 480TIP3 H2 1684 3.913 0.773 0.861 -0.7590 1.0066 -0.2334 481TIP3 OH2 1685 1.097 0.226 3.531 0.4303 -0.3448 -0.6338 481TIP3 H1 1686 1.171 0.181 3.573 -0.3671 -0.0630 1.1453 481TIP3 H2 1687 1.049 0.266 3.603 0.0728 1.8583 -1.9824 482TIP3 OH2 1688 4.292 4.449 0.064 0.0547 -0.0891 0.4312 482TIP3 H1 1689 4.323 4.532 0.100 -0.5537 0.4040 -0.1683 482TIP3 H2 1690 4.306 4.386 0.135 2.3114 0.1129 0.2473 483TIP3 OH2 1691 0.680 4.809 3.290 0.4883 0.4915 -0.4119 483TIP3 H1 1692 0.608 4.820 3.228 -1.6730 -0.9143 1.6492 483TIP3 H2 1693 0.749 4.767 3.239 -0.3892 1.2478 -2.3127 484TIP3 OH2 1694 3.260 3.151 3.855 -0.4779 0.3107 -0.1145 484TIP3 H1 1695 3.353 3.147 3.831 -0.3685 0.0195 0.3343 484TIP3 H2 1696 3.258 3.205 3.934 -0.5531 -0.5397 0.4789 485TIP3 OH2 1697 1.747 3.995 0.751 0.0922 -0.4853 0.2131 485TIP3 H1 1698 1.680 3.991 0.820 0.8642 1.1129 1.1188 485TIP3 H2 1699 1.701 3.971 0.671 -1.4733 0.1441 0.8815 486TIP3 OH2 1700 3.979 0.339 3.397 0.7124 -0.3143 0.3046 486TIP3 H1 1701 3.893 0.378 3.412 0.7184 -0.4931 0.8424 486TIP3 H2 1702 3.960 0.257 3.350 0.6377 -0.0621 -0.1038 487TIP3 OH2 1703 2.528 1.900 1.357 -0.5231 -0.3159 0.0516 487TIP3 H1 1704 2.442 1.863 1.335 -0.8134 0.4037 -0.0498 487TIP3 H2 1705 2.512 1.952 1.436 -0.5812 1.2719 -0.9500 488TIP3 OH2 1706 0.330 0.317 4.110 0.1537 -0.1193 -0.2613 488TIP3 H1 1707 0.412 0.278 4.140 -1.0962 -0.1862 3.6588 488TIP3 H2 1708 0.346 0.411 4.109 0.0047 -0.0337 1.8092 489TIP3 OH2 1709 4.363 3.814 3.504 0.5026 0.0652 -0.1217 489TIP3 H1 1710 4.386 3.902 3.475 2.7005 -0.4607 -0.0938 489TIP3 H2 1711 4.403 3.806 3.591 0.5180 -1.0472 -0.2255 490TIP3 OH2 1712 4.338 3.766 2.584 -0.4663 -0.0368 0.0192 490TIP3 H1 1713 4.406 3.765 2.652 -0.2346 2.1453 -0.1306 490TIP3 H2 1714 4.256 3.762 2.633 -0.2778 -0.4903 0.3074 491TIP3 OH2 1715 0.783 0.139 0.527 0.1589 -0.7510 0.0766 491TIP3 H1 1716 0.858 0.186 0.491 0.0104 -0.8611 -0.3819 491TIP3 H2 1717 0.728 0.120 0.451 -1.1828 0.8361 0.5841 492TIP3 OH2 1718 2.447 2.508 4.179 -0.3670 -0.4832 0.3175 492TIP3 H1 1719 2.528 2.557 4.184 -0.0809 -0.5226 -2.5669 492TIP3 H2 1720 2.399 2.533 4.258 2.2782 -0.2659 1.9720 493TIP3 OH2 1721 3.649 2.474 2.269 -0.0166 0.6235 -0.3239 493TIP3 H1 1722 3.608 2.421 2.338 0.0182 1.0816 0.0580 493TIP3 H2 1723 3.612 2.441 2.187 -0.9618 0.8614 -0.0049 494TIP3 OH2 1724 4.603 1.681 4.714 -0.0439 0.1426 -0.0456 494TIP3 H1 1725 4.528 1.724 4.674 -0.2033 0.0107 0.1109 494TIP3 H2 1726 4.667 1.751 4.726 -0.7113 0.5715 1.2207 495TIP3 OH2 1727 1.773 1.013 3.496 -0.5067 -0.1139 -0.2760 495TIP3 H1 1728 1.862 0.979 3.508 -1.4172 -2.8153 -0.4665 495TIP3 H2 1729 1.735 1.011 3.583 -0.5598 0.5488 -0.2789 496TIP3 OH2 1730 2.085 2.776 4.030 -0.0505 -0.5297 -0.6596 496TIP3 H1 1731 2.015 2.793 3.967 -1.1536 -0.4222 0.5600 496TIP3 H2 1732 2.119 2.689 4.006 -2.1693 -1.6332 0.1192 497TIP3 OH2 1733 2.100 4.646 4.463 0.0645 -0.1629 0.0880 497TIP3 H1 1734 2.097 4.739 4.440 -0.2240 -0.4476 -1.0778 497TIP3 H2 1735 2.084 4.645 4.558 0.2116 0.9782 0.1447 498TIP3 OH2 1736 1.138 4.357 0.915 0.2868 -0.2850 0.0551 498TIP3 H1 1737 1.159 4.276 0.868 -1.6453 -0.0634 -1.3368 498TIP3 H2 1738 1.087 4.328 0.991 -2.4995 -0.3590 -1.7075 499TIP3 OH2 1739 4.609 2.674 4.349 -0.8388 -0.7605 -1.0707 499TIP3 H1 1740 4.580 2.584 4.362 -1.5606 -0.2096 1.5709 499TIP3 H2 1741 4.696 2.677 4.388 -1.0980 -0.1611 -0.5309 500TIP3 OH2 1742 3.748 2.579 3.067 -0.3574 -0.5247 0.0622 500TIP3 H1 1743 3.772 2.643 3.134 -1.6849 0.2527 -0.1720 500TIP3 H2 1744 3.709 2.506 3.116 -1.8179 0.2713 0.1422 501TIP3 OH2 1745 1.320 2.650 2.748 0.5680 -0.0708 0.3180 501TIP3 H1 1746 1.335 2.592 2.674 0.6836 0.5490 -0.1514 501TIP3 H2 1747 1.329 2.738 2.712 0.5123 0.2403 1.0445 502TIP3 OH2 1748 3.701 1.849 1.132 0.3501 0.0707 0.0821 502TIP3 H1 1749 3.775 1.790 1.117 -0.0633 -0.5840 0.5341 502TIP3 H2 1750 3.702 1.865 1.227 0.8273 1.3061 -0.1099 503TIP3 OH2 1751 2.492 3.555 2.628 -0.0121 0.9444 -0.3868 503TIP3 H1 1752 2.564 3.494 2.614 -0.2497 0.7856 -0.9448 503TIP3 H2 1753 2.503 3.585 2.718 -0.4459 -0.6588 0.2272 504TIP3 OH2 1754 0.477 3.507 1.896 -0.2228 -0.0149 -0.0305 504TIP3 H1 1755 0.539 3.434 1.903 -1.4480 -0.9718 1.8946 504TIP3 H2 1756 0.478 3.547 1.983 -1.7176 0.4147 -0.1843 505TIP3 OH2 1757 0.283 4.473 4.751 0.5060 -0.0004 -0.4249 505TIP3 H1 1758 0.198 4.429 4.761 -0.1127 1.1658 -0.4073 505TIP3 H2 1759 0.292 4.526 4.830 2.5436 -2.1475 0.9212 506TIP3 OH2 1760 3.380 0.717 0.072 0.2801 0.1885 -0.7239 506TIP3 H1 1761 3.398 0.809 0.053 -2.0141 0.6419 -0.9988 506TIP3 H2 1762 3.429 0.699 0.152 0.0628 1.9266 -0.1601 507TIP3 OH2 1763 3.881 2.547 0.896 0.1154 -0.4417 -0.3564 507TIP3 H1 1764 3.843 2.580 0.977 -0.8081 0.6775 -1.1992 507TIP3 H2 1765 3.814 2.564 0.830 1.5114 0.2679 -1.6518 508TIP3 OH2 1766 2.002 0.905 3.596 0.0349 0.3832 -0.0596 508TIP3 H1 1767 2.020 0.952 3.678 1.5974 0.6063 -0.4973 508TIP3 H2 1768 2.032 0.816 3.612 -0.8101 0.0976 0.0020 509TIP3 OH2 1769 1.407 4.128 4.518 -0.6115 -0.3423 -0.2678 509TIP3 H1 1770 1.401 4.033 4.521 0.6526 -0.4143 1.1309 509TIP3 H2 1771 1.408 4.149 4.424 -3.5302 -1.4488 -0.6588 510TIP3 OH2 1772 3.557 2.367 1.528 -0.4009 -0.6884 0.0784 510TIP3 H1 1773 3.565 2.405 1.440 -0.5043 2.2281 1.2176 510TIP3 H2 1774 3.512 2.283 1.514 -0.4172 -0.3122 -2.6236 511TIP3 OH2 1775 0.706 0.190 3.066 0.6295 -0.7984 0.2021 511TIP3 H1 1776 0.715 0.244 3.144 -0.2563 0.5135 -0.5624 511TIP3 H2 1777 0.635 0.129 3.088 0.1327 -0.1965 0.3143 512TIP3 OH2 1778 3.259 3.237 1.680 -0.3853 -0.3378 0.1155 512TIP3 H1 1779 3.164 3.225 1.684 -0.4921 0.6741 2.3687 512TIP3 H2 1780 3.282 3.275 1.765 1.9301 0.2585 -0.6912 513TIP3 OH2 1781 1.144 2.959 0.736 0.1833 0.0564 -0.1294 513TIP3 H1 1782 1.212 3.009 0.780 -0.0671 -0.5065 0.9309 513TIP3 H2 1783 1.068 3.017 0.734 0.3711 0.2956 -0.3536 514TIP3 OH2 1784 4.403 2.186 1.198 0.1816 -0.4222 -0.0270 514TIP3 H1 1785 4.343 2.251 1.160 -0.4990 -1.1797 -0.2834 514TIP3 H2 1786 4.366 2.168 1.285 1.6011 1.1315 0.9493 515TIP3 OH2 1787 1.382 4.238 1.507 0.5344 0.0057 0.1830 515TIP3 H1 1788 1.405 4.294 1.581 0.0994 0.6010 -0.1282 515TIP3 H2 1789 1.386 4.295 1.430 -2.1403 0.2251 0.1108 516TIP3 OH2 1790 3.278 2.482 2.339 0.5115 -0.1168 0.0892 516TIP3 H1 1791 3.317 2.404 2.379 -2.4194 -1.3871 0.7548 516TIP3 H2 1792 3.302 2.477 2.246 0.2141 -1.9946 0.0754 517TIP3 OH2 1793 4.638 4.534 2.799 -0.3092 0.5598 0.0102 517TIP3 H1 1794 4.644 4.628 2.781 -0.0246 0.3912 -0.8418 517TIP3 H2 1795 4.702 4.519 2.868 1.2788 0.6437 -1.3702 518TIP3 OH2 1796 0.331 4.564 0.684 0.5929 -0.5876 -0.3203 518TIP3 H1 1797 0.338 4.470 0.703 3.8312 -0.5713 -0.9677 518TIP3 H2 1798 0.282 4.568 0.602 -2.0199 -1.4246 1.0588 519TIP3 OH2 1799 3.310 2.465 0.749 0.5634 -0.2594 -0.4745 519TIP3 H1 1800 3.243 2.438 0.688 -0.6796 1.9371 -0.2096 519TIP3 H2 1801 3.370 2.391 0.755 -1.1613 -1.8178 -1.6653 520TIP3 OH2 1802 3.091 1.853 3.063 0.3873 0.1164 -0.5123 520TIP3 H1 1803 3.031 1.791 3.105 -0.1898 0.8230 -0.2584 520TIP3 H2 1804 3.151 1.879 3.133 1.2956 -0.9398 -0.8812 521TIP3 OH2 1805 4.435 4.375 0.620 0.2246 0.2399 0.1695 521TIP3 H1 1806 4.454 4.295 0.669 -0.9181 -0.8397 -1.0367 521TIP3 H2 1807 4.397 4.435 0.684 -2.0917 -1.4513 0.5441 522TIP3 OH2 1808 0.003 1.454 1.832 0.4459 -0.2130 0.3328 522TIP3 H1 1809 0.028 1.372 1.790 2.0844 0.1427 0.5302 522TIP3 H2 1810 0.047 1.453 1.917 -0.1921 0.5051 0.6925 523TIP3 OH2 1811 2.155 1.561 3.027 0.4582 0.9148 -0.3575 523TIP3 H1 1812 2.195 1.475 3.013 0.6833 1.3640 -2.8406 523TIP3 H2 1813 2.229 1.622 3.025 0.1583 1.3101 0.1783 524TIP3 OH2 1814 0.562 3.868 3.512 0.6010 -0.2667 0.0912 524TIP3 H1 1815 0.608 3.866 3.596 0.5764 2.6871 0.2988 524TIP3 H2 1816 0.606 3.938 3.463 -1.5195 0.3905 -1.0020 525TIP3 OH2 1817 3.817 2.285 0.858 -0.3860 -0.7272 -0.4990 525TIP3 H1 1818 3.844 2.377 0.869 -0.1337 -0.6695 -1.4806 525TIP3 H2 1819 3.838 2.244 0.941 2.4764 -0.6066 -1.0531 526TIP3 OH2 1820 4.348 0.049 2.077 -0.2903 0.4756 0.1597 526TIP3 H1 1821 4.255 0.057 2.056 -0.0588 2.6026 -0.3143 526TIP3 H2 1822 4.372 4.800 2.047 -1.5341 0.8836 -2.3006 527TIP3 OH2 1823 1.511 1.437 0.708 0.0252 0.6746 0.4492 527TIP3 H1 1824 1.578 1.453 0.642 0.0553 0.9762 0.5493 527TIP3 H2 1825 1.428 1.458 0.665 -0.4368 -3.2150 -0.9057 528TIP3 OH2 1826 1.496 4.400 4.318 -0.0869 0.9433 -0.1329 528TIP3 H1 1827 1.463 4.342 4.249 0.6504 -0.2849 0.5014 528TIP3 H2 1828 1.514 4.483 4.274 -1.5353 0.8331 -0.9952 529TIP3 OH2 1829 3.758 4.714 3.369 0.0797 0.4999 0.0289 529TIP3 H1 1830 3.689 4.719 3.436 0.9382 -0.2283 0.9825 529TIP3 H2 1831 3.813 4.641 3.396 -0.1778 -0.5474 -2.0901 530TIP3 OH2 1832 3.320 0.071 4.695 -0.3159 -0.4456 -0.2128 530TIP3 H1 1833 3.237 0.065 4.742 -0.0537 0.2860 0.3589 530TIP3 H2 1834 3.298 0.054 4.604 -0.8895 -1.5747 0.1108 531TIP3 OH2 1835 3.167 3.942 3.336 0.1139 -0.3055 -0.2470 531TIP3 H1 1836 3.099 3.883 3.304 -0.3506 0.6360 -1.0320 531TIP3 H2 1837 3.235 3.939 3.268 0.0434 0.1333 -0.3384 532TIP3 OH2 1838 4.715 4.072 0.112 0.0759 0.2511 0.0925 532TIP3 H1 1839 4.680 4.117 0.189 -0.5211 1.0436 -0.6102 532TIP3 H2 1840 4.650 4.004 0.093 0.6839 -0.5465 0.8129 533TIP3 OH2 1841 0.694 1.738 1.191 -0.0114 0.0663 -0.0957 533TIP3 H1 1842 0.645 1.797 1.248 -0.4439 -0.5135 0.1485 533TIP3 H2 1843 0.663 1.759 1.103 -1.0146 -0.5556 0.0854 534TIP3 OH2 1844 3.645 2.650 2.576 0.0153 -0.3234 0.0394 534TIP3 H1 1845 3.577 2.633 2.511 -0.5682 -0.3614 0.6481 534TIP3 H2 1846 3.651 2.745 2.581 -2.0649 -0.1990 2.0392 535TIP3 OH2 1847 1.613 0.005 2.976 -0.2100 -0.2017 -0.2696 535TIP3 H1 1848 1.611 0.002 2.881 -1.5623 -0.0765 -0.2619 535TIP3 H2 1849 1.570 0.087 2.999 -0.1723 -0.3750 0.4551 536TIP3 OH2 1850 0.999 1.793 4.405 0.5033 -0.6556 0.2265 536TIP3 H1 1851 0.910 1.829 4.410 0.7922 -0.0232 0.9067 536TIP3 H2 1852 1.009 1.768 4.313 0.1049 0.5454 -0.1626 537TIP3 OH2 1853 0.165 1.376 2.079 0.3684 -0.0454 -0.0766 537TIP3 H1 1854 0.213 1.459 2.089 -0.6644 0.5417 0.1417 537TIP3 H2 1855 0.190 1.325 2.156 2.0575 -0.5123 -0.8760 538TIP3 OH2 1856 1.431 0.214 3.990 0.2894 -0.2582 0.0555 538TIP3 H1 1857 1.386 0.173 4.064 -0.9281 -0.3362 -0.7025 538TIP3 H2 1858 1.516 0.240 4.025 -0.5410 0.3648 1.6787 539TIP3 OH2 1859 1.857 3.904 2.332 0.3427 0.3559 0.9302 539TIP3 H1 1860 1.780 3.898 2.389 0.4516 1.0275 1.1464 539TIP3 H2 1861 1.899 3.986 2.356 -1.2410 2.2542 -2.1700 540TIP3 OH2 1862 2.108 2.269 3.867 -0.2793 0.5352 0.0463 540TIP3 H1 1863 2.176 2.264 3.933 -1.5141 1.2621 1.4375 540TIP3 H2 1864 2.145 2.225 3.790 1.8221 1.1277 0.6552 541TIP3 OH2 1865 4.397 4.742 1.215 0.1214 -0.1241 0.7239 541TIP3 H1 1866 4.458 4.813 1.192 -1.6162 1.0184 -0.6718 541TIP3 H2 1867 4.418 4.721 1.305 3.6009 -0.8870 -0.1148 542TIP3 OH2 1868 3.662 3.765 0.449 0.0986 0.2731 -0.4207 542TIP3 H1 1869 3.697 3.833 0.507 -0.5371 0.9414 -0.8144 542TIP3 H2 1870 3.616 3.705 0.507 3.5193 -1.8143 0.4602 543TIP3 OH2 1871 2.071 3.848 1.404 -0.1819 0.3974 0.4234 543TIP3 H1 1872 2.083 3.758 1.433 1.0862 0.5950 0.5544 543TIP3 H2 1873 2.089 3.901 1.481 -0.2836 0.7893 0.1809 544TIP3 OH2 1874 1.088 0.379 1.785 -0.1718 0.3470 0.3399 544TIP3 H1 1875 1.049 0.377 1.873 -0.1352 0.6495 0.3647 544TIP3 H2 1876 1.034 0.440 1.736 -0.4519 -0.1483 0.0229 545TIP3 OH2 1877 2.083 1.541 3.507 0.0839 -1.1632 -0.0229 545TIP3 H1 1878 2.176 1.527 3.524 1.2396 1.2573 -3.3650 545TIP3 H2 1879 2.064 1.490 3.429 -0.0925 1.7349 -2.0213 546TIP3 OH2 1880 1.505 3.403 4.732 0.8030 0.2692 0.0391 546TIP3 H1 1881 1.576 3.449 4.776 -0.2640 1.0690 0.9819 546TIP3 H2 1882 1.487 3.327 4.787 0.5265 0.3956 0.1239 547TIP3 OH2 1883 1.594 0.280 1.034 0.2915 0.1058 0.0449 547TIP3 H1 1884 1.546 0.272 0.951 -0.7622 -0.0703 0.6512 547TIP3 H2 1885 1.684 0.260 1.011 -0.0402 -0.2839 -1.0025 548TIP3 OH2 1886 2.588 3.108 1.611 -0.2661 -0.4326 0.2224 548TIP3 H1 1887 2.622 3.023 1.586 -0.5735 -0.4635 -0.0848 548TIP3 H2 1888 2.531 3.091 1.686 0.3295 -0.3897 0.6930 549TIP3 OH2 1889 2.010 3.585 4.791 0.8790 -0.6227 -0.0304 549TIP3 H1 1890 1.947 3.656 4.779 0.2362 -0.9894 1.0239 549TIP3 H2 1891 2.083 3.607 4.732 -0.5042 -0.5302 -1.7639 550TIP3 OH2 1892 2.635 2.227 1.181 0.1338 -0.0929 -0.2121 550TIP3 H1 1893 2.704 2.235 1.248 0.0124 2.1979 -0.3016 550TIP3 H2 1894 2.587 2.310 1.185 0.1085 0.1374 -3.1142 551TIP3 OH2 1895 4.066 0.955 2.439 0.1035 -0.8005 0.5985 551TIP3 H1 1896 3.996 0.894 2.462 0.1333 -1.3865 -0.7168 551TIP3 H2 1897 4.118 0.908 2.373 1.6036 -0.2890 1.3590 552TIP3 OH2 1898 0.895 0.348 4.030 0.1442 0.3032 -0.1023 552TIP3 H1 1899 0.915 0.326 4.121 0.3472 0.1808 -0.1771 552TIP3 H2 1900 0.833 0.280 4.003 2.0585 -1.2458 -0.8657 553TIP3 OH2 1901 1.180 3.991 0.160 0.5745 -0.1906 0.3420 553TIP3 H1 1902 1.114 3.946 0.212 1.7554 -0.8832 1.2971 553TIP3 H2 1903 1.188 4.078 0.199 -0.4561 0.2621 -0.4061 554TIP3 OH2 1904 0.484 4.125 4.123 -0.4936 -0.1633 0.5884 554TIP3 H1 1905 0.412 4.083 4.074 -0.4055 -0.4015 0.6604 554TIP3 H2 1906 0.444 4.150 4.207 -0.8026 0.7929 0.1656 555TIP3 OH2 1907 2.573 2.777 0.781 0.8792 0.2608 -0.4826 555TIP3 H1 1908 2.501 2.819 0.829 0.2019 -1.0387 -0.3267 555TIP3 H2 1909 2.632 2.745 0.849 1.3520 0.8679 -0.5996 556TIP3 OH2 1910 1.609 3.886 0.500 0.2155 -0.4042 -0.3101 556TIP3 H1 1911 1.642 3.803 0.464 0.1435 -1.2593 1.4923 556TIP3 H2 1912 1.514 3.873 0.505 0.4325 -1.7291 3.2861 557TIP3 OH2 1913 1.107 2.389 4.147 -0.2024 -0.2292 -0.1662 557TIP3 H1 1914 1.129 2.345 4.229 1.4954 -2.0160 -1.4720 557TIP3 H2 1915 1.115 2.320 4.080 -0.4362 1.4114 -1.9755 558TIP3 OH2 1916 1.860 2.857 4.371 -0.3470 0.3592 0.2255 558TIP3 H1 1917 1.848 2.916 4.445 -1.0142 0.7887 -0.2210 558TIP3 H2 1918 1.866 2.770 4.411 2.2479 0.8191 1.0383 559TIP3 OH2 1919 1.700 1.258 1.313 0.1283 0.4514 -0.2304 559TIP3 H1 1920 1.753 1.229 1.239 -0.7768 0.8669 -1.0515 559TIP3 H2 1921 1.742 1.218 1.389 0.0318 -1.4569 -1.1306 560TIP3 OH2 1922 0.396 3.424 0.692 0.2906 0.2827 -0.4071 560TIP3 H1 1923 0.386 3.475 0.612 -3.4489 1.4616 0.6234 560TIP3 H2 1924 0.379 3.334 0.665 -1.3072 0.7110 -0.9429 561TIP3 OH2 1925 2.972 0.709 0.082 0.2518 -0.5367 0.3035 561TIP3 H1 1926 2.978 0.713 0.177 -0.2330 2.9217 0.3346 561TIP3 H2 1927 2.883 0.680 0.064 0.1482 -0.6041 0.9175 562TIP3 OH2 1928 4.135 4.486 4.280 0.1846 0.4219 -0.2026 562TIP3 H1 1929 4.144 4.391 4.272 -0.1397 0.3526 0.2470 562TIP3 H2 1930 4.050 4.499 4.322 0.6356 0.8848 0.5802 563TIP3 OH2 1931 0.989 4.212 4.171 -0.0267 -0.3175 -0.0878 563TIP3 H1 1932 1.050 4.153 4.215 1.0246 0.6155 -0.2524 563TIP3 H2 1933 0.903 4.170 4.181 0.7199 -1.9868 -0.4274 564TIP3 OH2 1934 0.474 0.035 1.501 0.3156 0.1163 -0.5126 564TIP3 H1 1935 0.463 0.077 1.587 1.5581 -0.8761 0.1752 564TIP3 H2 1936 0.536 0.091 1.455 0.3848 0.1416 -0.3912 565TIP3 OH2 1937 1.882 3.754 0.684 0.1664 0.1175 0.0846 565TIP3 H1 1938 1.811 3.813 0.711 -0.1726 -0.4159 0.3787 565TIP3 H2 1939 1.960 3.809 0.683 -0.0679 0.4713 0.7661 566TIP3 OH2 1940 3.045 2.985 1.478 -0.0455 -0.2730 0.1014 566TIP3 H1 1941 3.022 3.058 1.536 0.6667 0.5326 -0.6030 566TIP3 H2 1942 3.132 2.958 1.506 0.3933 0.2573 -0.6899 567TIP3 OH2 1943 4.822 2.801 1.574 0.1725 0.3429 0.3699 567TIP3 H1 1944 4.750 2.749 1.609 0.9935 -1.7120 -0.7685 567TIP3 H2 1945 0.034 2.827 1.650 0.2737 -1.4420 0.9616 568TIP3 OH2 1946 2.652 1.822 2.870 0.2401 0.5162 -0.4453 568TIP3 H1 1947 2.724 1.839 2.808 0.5095 0.3771 -0.1735 568TIP3 H2 1948 2.576 1.865 2.831 0.6477 1.3341 -0.3585 569TIP3 OH2 1949 3.683 3.105 3.960 -0.3694 0.2172 -0.2293 569TIP3 H1 1950 3.648 3.025 3.999 2.0313 -1.5822 -1.4623 569TIP3 H2 1951 3.610 3.143 3.911 -1.2771 -1.9148 -0.6162 570TIP3 OH2 1952 4.434 2.248 3.525 -0.4376 0.7652 0.2088 570TIP3 H1 1953 4.463 2.161 3.552 -0.1929 0.6442 -0.4308 570TIP3 H2 1954 4.507 2.306 3.546 -0.4630 0.7629 0.3062 571TIP3 OH2 1955 4.539 3.863 3.024 -0.0114 -0.3705 -0.3121 571TIP3 H1 1956 4.446 3.847 3.006 -0.2048 1.1044 -0.7901 571TIP3 H2 1957 4.540 3.900 3.112 0.1681 -0.7523 -0.1524 572TIP3 OH2 1958 3.429 3.894 2.644 -0.2346 0.5829 0.5091 572TIP3 H1 1959 3.393 3.957 2.581 -2.4272 1.8994 2.8950 572TIP3 H2 1960 3.359 3.830 2.657 0.4433 -0.0561 1.1065 573TIP3 OH2 1961 4.446 2.117 4.218 -0.1407 -0.6933 0.1990 573TIP3 H1 1962 4.383 2.079 4.279 -0.4099 0.6885 0.8240 573TIP3 H2 1963 4.528 2.120 4.266 -0.6515 1.6251 1.0452 574TIP3 OH2 1964 2.008 4.671 0.671 0.0599 -0.2318 0.5906 574TIP3 H1 1965 1.928 4.622 0.688 0.6484 -1.6083 -0.3591 574TIP3 H2 1966 2.078 4.612 0.699 0.7925 0.0505 -0.5439 575TIP3 OH2 1967 4.591 0.601 0.156 0.3964 -0.1335 0.1964 575TIP3 H1 1968 4.674 0.586 0.110 -0.2684 -2.6836 -0.3682 575TIP3 H2 1969 4.586 0.530 0.220 -1.8776 -0.8326 -0.6543 576TIP3 OH2 1970 4.521 4.313 4.723 -0.3894 -0.0656 0.0027 576TIP3 H1 1971 4.531 4.389 4.780 0.9725 0.8696 -1.3898 576TIP3 H2 1972 4.480 4.246 4.778 2.4413 0.1583 2.6794 577TIP3 OH2 1973 3.055 1.180 1.897 -0.6259 0.1863 -0.7360 577TIP3 H1 1974 3.112 1.174 1.821 1.4275 -1.2971 0.8304 577TIP3 H2 1975 2.977 1.226 1.865 1.0470 1.5104 -3.1705 578TIP3 OH2 1976 4.490 4.645 4.006 -0.1698 0.3890 0.4160 578TIP3 H1 1977 4.427 4.716 3.995 -0.4306 0.2035 0.7035 578TIP3 H2 1978 4.514 4.620 3.917 -2.6606 -1.4481 0.1785 579TIP3 OH2 1979 4.043 1.449 3.991 0.4335 -0.0647 -0.4603 579TIP3 H1 1980 4.047 1.527 3.936 -0.8862 -0.6701 -1.4913 579TIP3 H2 1981 4.040 1.376 3.929 -2.7991 -0.7062 0.2480 580TIP3 OH2 1982 3.321 2.901 1.475 0.5376 -0.2697 -0.4504 580TIP3 H1 1983 3.390 2.845 1.511 0.4229 -0.1273 -0.0116 580TIP3 H2 1984 3.322 2.882 1.381 0.7804 -0.7010 -0.3627 581TIP3 OH2 1985 3.406 2.102 1.324 0.1259 0.7757 0.0285 581TIP3 H1 1986 3.412 2.013 1.290 -1.3083 0.6907 -0.0369 581TIP3 H2 1987 3.430 2.094 1.416 -1.0403 0.1317 0.2874 582TIP3 OH2 1988 4.795 1.326 3.042 -0.0963 0.1414 -0.7313 582TIP3 H1 1989 4.754 1.307 3.126 0.2314 0.5719 -0.4670 582TIP3 H2 1990 0.031 1.383 3.064 0.4169 -0.3166 -1.2360 583TIP3 OH2 1991 0.642 0.957 3.797 -0.0572 -0.9615 -0.3981 583TIP3 H1 1992 0.630 0.935 3.704 -0.8450 -0.1534 -0.5013 583TIP3 H2 1993 0.660 1.051 3.797 2.2994 -1.3445 0.0980 584TIP3 OH2 1994 2.327 4.458 3.320 0.0969 -0.3215 -0.7758 584TIP3 H1 1995 2.249 4.514 3.324 0.5552 0.2766 -0.0695 584TIP3 H2 1996 2.394 4.514 3.280 0.9207 0.1002 1.1006 585TIP3 OH2 1997 2.663 0.943 0.593 -0.6804 0.7944 0.4423 585TIP3 H1 1998 2.758 0.936 0.584 -0.5434 2.4950 0.1244 585TIP3 H2 1999 2.642 0.888 0.668 0.4884 0.0092 0.2195 586TIP3 OH2 2000 0.100 0.630 1.424 -0.3280 0.0949 0.2367 586TIP3 H1 2001 0.169 0.669 1.371 -0.0481 -0.7087 -0.0068 586TIP3 H2 2002 0.029 0.613 1.363 0.1753 -1.2772 -0.0201 587TIP3 OH2 2003 0.150 1.551 1.525 -0.1746 -0.1001 0.4713 587TIP3 H1 2004 0.215 1.555 1.455 -0.5855 -0.3180 0.0723 587TIP3 H2 2005 0.197 1.514 1.600 -0.0394 -1.0520 -0.0593 588TIP3 OH2 2006 0.696 2.182 3.258 0.4652 -0.2572 -0.1202 588TIP3 H1 2007 0.705 2.153 3.349 0.4881 0.4257 0.1033 588TIP3 H2 2008 0.768 2.244 3.245 -0.7017 1.2019 0.0425 589TIP3 OH2 2009 0.248 2.798 1.831 0.1873 -0.3820 -0.5330 589TIP3 H1 2010 0.231 2.705 1.843 2.0968 -0.7516 -0.3555 589TIP3 H2 2011 0.257 2.809 1.736 -2.4087 0.1326 -0.7942 590TIP3 OH2 2012 2.531 0.788 0.848 -0.0412 0.1126 0.0982 590TIP3 H1 2013 2.524 0.712 0.790 0.4685 0.2176 -0.1004 590TIP3 H2 2014 2.624 0.798 0.863 -0.1719 0.0213 1.0303 591TIP3 OH2 2015 0.946 0.816 3.281 -0.5136 0.7537 0.5429 591TIP3 H1 2016 1.034 0.807 3.316 -0.4172 -0.5802 -0.0111 591TIP3 H2 2017 0.920 0.905 3.306 1.5085 1.7012 -0.5096 592TIP3 OH2 2018 1.761 4.012 2.809 0.2872 -0.0039 0.5053 592TIP3 H1 2019 1.833 4.071 2.787 -1.1235 1.7701 0.4922 592TIP3 H2 2020 1.785 3.929 2.768 1.4243 1.0766 -1.1153 593TIP3 OH2 2021 0.012 2.684 0.614 1.2366 -0.0719 0.5108 593TIP3 H1 2022 4.797 2.649 0.542 0.3516 -0.4209 1.3232 593TIP3 H2 2023 4.800 2.665 0.693 1.1694 2.2109 1.0772 594TIP3 OH2 2024 4.751 1.218 0.219 0.4401 0.2959 0.0743 594TIP3 H1 2025 4.679 1.250 0.165 -0.2187 0.9552 1.2874 594TIP3 H2 2026 4.787 1.144 0.170 -1.9523 -0.9539 0.0379 595TIP3 OH2 2027 0.959 1.829 0.350 0.2437 -0.0115 0.3659 595TIP3 H1 2028 0.909 1.845 0.270 -1.2797 -2.0352 0.8117 595TIP3 H2 2029 0.928 1.896 0.411 -1.3537 -0.6815 0.3474 596TIP3 OH2 2030 0.516 2.687 2.119 -0.2504 -0.2972 0.4128 596TIP3 H1 2031 0.424 2.695 2.144 -1.1638 0.8827 -2.9304 596TIP3 H2 2032 0.555 2.771 2.142 -0.6628 0.1666 -0.5768 597TIP3 OH2 2033 3.790 1.099 3.336 -0.6187 0.1564 -0.0538 597TIP3 H1 2034 3.695 1.103 3.327 -0.5723 -0.1771 -0.6967 597TIP3 H2 2035 3.805 1.093 3.431 -1.1931 1.3371 0.1311 598TIP3 OH2 2036 0.558 2.480 0.852 0.2934 -0.3641 -0.3857 598TIP3 H1 2037 0.548 2.397 0.805 1.8313 0.1217 -1.6742 598TIP3 H2 2038 0.536 2.547 0.787 -0.8582 0.2717 0.6199 599TIP3 OH2 2039 3.254 4.786 0.362 -0.4624 -0.4578 -0.8951 599TIP3 H1 2040 3.211 4.822 0.439 -0.4947 -1.2526 -0.5237 599TIP3 H2 2041 3.298 0.022 0.320 -1.9475 0.3078 -1.1273 600TIP3 OH2 2042 2.535 1.929 4.297 0.4544 0.3311 -0.1629 600TIP3 H1 2043 2.557 2.021 4.278 1.2304 -0.0657 -1.2397 600TIP3 H2 2044 2.618 1.888 4.320 0.2547 -0.3287 -0.6021 601TIP3 OH2 2045 0.164 4.688 4.325 0.4035 0.2445 -0.4446 601TIP3 H1 2046 0.187 4.779 4.307 1.6103 0.3258 1.2626 601TIP3 H2 2047 0.219 4.664 4.399 -0.3586 -1.6909 -0.4536 602TIP3 OH2 2048 2.261 0.166 3.618 0.3827 0.0746 -0.1829 602TIP3 H1 2049 2.213 0.083 3.614 0.6480 -0.0295 -1.7152 602TIP3 H2 2050 2.321 0.156 3.693 -1.1469 -0.2230 1.0458 603TIP3 OH2 2051 1.443 3.030 1.608 0.2260 -0.5761 0.2150 603TIP3 H1 2052 1.521 3.018 1.662 0.9358 0.9022 -0.4176 603TIP3 H2 2053 1.438 3.125 1.593 -2.2967 -0.4800 1.0964 604TIP3 OH2 2054 3.275 2.883 4.535 0.3477 0.1268 0.0022 604TIP3 H1 2055 3.238 2.930 4.461 -2.2754 -0.7497 0.6194 604TIP3 H2 2056 3.238 2.926 4.612 -0.5283 -1.6346 0.6234 605TIP3 OH2 2057 2.096 0.480 2.542 0.3161 -0.2163 -0.3166 605TIP3 H1 2058 2.010 0.442 2.558 0.6821 -1.6516 -1.5916 605TIP3 H2 2059 2.103 0.486 2.447 0.9819 1.4766 -0.2000 606TIP3 OH2 2060 2.423 1.018 0.942 -0.6767 0.2814 0.3072 606TIP3 H1 2061 2.457 1.055 0.861 -0.8166 0.2103 0.2146 606TIP3 H2 2062 2.442 0.924 0.934 0.6338 0.4627 1.0081 607TIP3 OH2 2063 1.917 1.949 0.575 -0.3336 -0.3639 0.3215 607TIP3 H1 2064 2.001 1.916 0.545 -0.3125 0.6585 -0.8633 607TIP3 H2 2065 1.862 1.872 0.585 0.7174 -1.0357 1.0709 608TIP3 OH2 2066 0.504 4.811 3.082 -0.1887 -0.2843 0.2791 608TIP3 H1 2067 0.565 4.772 3.020 -0.9830 -0.0241 -0.7031 608TIP3 H2 2068 0.461 4.736 3.124 -0.3681 -0.4663 -0.2237 609TIP3 OH2 2069 0.701 2.905 3.265 0.4358 0.1543 0.3416 609TIP3 H1 2070 0.762 2.876 3.333 1.5045 1.9145 0.1971 609TIP3 H2 2071 0.719 2.848 3.190 1.8653 0.5937 0.3331 610TIP3 OH2 2072 3.058 1.249 1.527 -0.3593 -1.0413 -0.1241 610TIP3 H1 2073 2.968 1.261 1.558 -0.1963 -1.1864 0.4170 610TIP3 H2 2074 3.086 1.337 1.502 -0.2629 -0.7912 0.8031 611TIP3 OH2 2075 0.453 3.826 2.977 -0.7304 -0.2916 -0.0034 611TIP3 H1 2076 0.527 3.767 2.964 0.7528 1.0704 1.6774 611TIP3 H2 2077 0.406 3.789 3.052 -0.4700 0.0465 0.3254 612TIP3 OH2 2078 0.233 1.869 3.183 -0.2413 -0.1229 -0.4566 612TIP3 H1 2079 0.209 1.959 3.201 0.5335 -0.0765 0.4060 612TIP3 H2 2080 0.207 1.855 3.092 -1.7525 0.4883 -0.1520 613TIP3 OH2 2081 0.534 2.562 3.707 -0.3539 -0.2046 -0.0599 613TIP3 H1 2082 0.443 2.540 3.686 -0.0710 -0.1638 -1.4323 613TIP3 H2 2083 0.545 2.651 3.675 -1.0197 1.5605 3.9895 614TIP3 OH2 2084 1.747 4.704 2.675 0.0855 -0.0292 0.2062 614TIP3 H1 2085 1.790 4.782 2.711 1.3879 -0.1934 -0.9263 614TIP3 H2 2086 1.725 4.728 2.585 -0.4199 -0.6334 0.1639 615TIP3 OH2 2087 2.223 3.590 4.608 0.7220 0.2335 0.3073 615TIP3 H1 2088 2.219 3.518 4.545 0.5416 1.1258 -0.7243 615TIP3 H2 2089 2.294 3.566 4.668 0.6169 -0.8270 0.0275 616TIP3 OH2 2090 3.926 2.261 4.771 -0.7546 -0.0697 -0.3227 616TIP3 H1 2091 3.921 2.273 0.027 -0.6737 0.4356 -0.3781 616TIP3 H2 2092 3.845 2.214 4.748 -0.4261 -0.8579 0.0864 617TIP3 OH2 2093 0.892 3.601 4.338 -0.1537 0.3402 0.7819 617TIP3 H1 2094 0.898 3.674 4.275 -0.1544 -1.5159 -1.5152 617TIP3 H2 2095 0.982 3.581 4.360 -0.1597 1.1169 1.5709 618TIP3 OH2 2096 2.189 0.666 3.095 0.4799 0.5521 0.3176 618TIP3 H1 2097 2.229 0.581 3.112 -0.2964 0.4559 1.9266 618TIP3 H2 2098 2.197 0.713 3.178 0.0156 1.6705 -0.2492 619TIP3 OH2 2099 4.028 3.536 3.721 0.5081 0.1712 -0.2127 619TIP3 H1 2100 3.992 3.449 3.740 -2.6438 1.5797 0.8874 619TIP3 H2 2101 4.017 3.545 3.626 1.1655 -0.7345 -0.3880 620TIP3 OH2 2102 4.457 3.172 3.138 -0.1916 -0.3451 -0.0735 620TIP3 H1 2103 4.443 3.250 3.192 2.4212 0.3516 -0.3110 620TIP3 H2 2104 4.451 3.099 3.201 -0.6224 0.1877 0.5200 621TIP3 OH2 2105 3.920 3.616 1.265 0.3459 -0.3260 -0.1502 621TIP3 H1 2106 3.910 3.679 1.193 1.0392 1.4385 1.2019 621TIP3 H2 2107 3.972 3.545 1.228 0.2142 0.2659 -1.5314 622TIP3 OH2 2108 1.617 1.320 0.284 -0.3015 -0.5432 -0.0621 622TIP3 H1 2109 1.614 1.296 0.192 4.0036 1.1863 -0.8631 622TIP3 H2 2110 1.643 1.239 0.329 -0.2604 -0.8735 -0.6759 623TIP3 OH2 2111 0.119 2.159 0.001 -0.5392 -0.7838 0.5715 623TIP3 H1 2112 0.086 2.233 0.052 0.6791 0.4941 -0.3979 623TIP3 H2 2113 0.041 2.119 4.801 -1.2174 -0.0046 1.1029 624TIP3 OH2 2114 3.010 2.009 2.413 0.1397 0.3458 -0.1358 624TIP3 H1 2115 2.952 2.048 2.477 0.3468 2.0322 -0.9206 624TIP3 H2 2116 3.098 2.016 2.452 -0.0226 -1.3139 0.6250 625TIP3 OH2 2117 2.074 2.963 0.813 0.1420 -0.1534 0.2435 625TIP3 H1 2118 2.133 2.899 0.773 0.6353 1.1465 -1.2367 625TIP3 H2 2119 2.123 3.044 0.813 -1.6072 0.9823 -1.0509 626TIP3 OH2 2120 0.736 4.146 4.223 -0.2199 -0.1758 0.4800 626TIP3 H1 2121 0.661 4.106 4.180 -0.5745 1.3066 -0.3410 626TIP3 H2 2122 0.717 4.140 4.316 -1.3446 0.1188 0.2813 627TIP3 OH2 2123 2.071 2.134 0.707 0.1199 0.3959 0.2517 627TIP3 H1 2124 2.123 2.072 0.759 0.0839 0.8115 0.7891 627TIP3 H2 2125 1.997 2.083 0.675 -0.2725 0.3227 1.2533 628TIP3 OH2 2126 0.085 4.041 2.482 0.2666 -0.5918 0.1785 628TIP3 H1 2127 0.115 3.953 2.505 1.3160 -0.5616 -0.9569 628TIP3 H2 2128 0.094 4.091 2.563 0.2777 -1.3609 0.6692 629TIP3 OH2 2129 4.288 1.727 2.616 0.0813 0.2900 -0.0101 629TIP3 H1 2130 4.299 1.813 2.656 0.1778 0.6061 -0.7210 629TIP3 H2 2131 4.376 1.689 2.614 0.1143 0.3732 -0.1458 630TIP3 OH2 2132 0.489 4.733 4.829 -0.2651 -0.2903 0.2599 630TIP3 H1 2133 0.551 4.747 4.757 1.0761 -1.3788 1.1455 630TIP3 H2 2134 0.442 4.816 4.836 -1.2551 -0.5014 -2.5720 631TIP3 OH2 2135 4.240 1.376 2.050 0.0151 0.4365 -0.3775 631TIP3 H1 2136 4.233 1.345 2.140 -0.5519 -0.3465 -0.6725 631TIP3 H2 2137 4.244 1.296 1.997 1.1410 0.8801 -1.0048 632TIP3 OH2 2138 3.820 4.107 4.747 0.5760 -0.1690 -0.2312 632TIP3 H1 2139 3.885 4.037 4.750 0.3129 -0.5911 -2.5753 632TIP3 H2 2140 3.825 4.140 4.658 -1.6359 0.5699 -0.1320 633TIP3 OH2 2141 0.150 2.096 1.430 -0.1413 0.3490 0.0194 633TIP3 H1 2142 0.088 2.133 1.492 0.2142 3.4198 -1.2837 633TIP3 H2 2143 0.096 2.045 1.369 -1.1918 1.5414 -0.0870 634TIP3 OH2 2144 4.578 2.460 3.294 0.1655 -0.3390 0.7830 634TIP3 H1 2145 4.512 2.418 3.240 1.2841 -1.1273 -0.0293 634TIP3 H2 2146 4.535 2.476 3.378 -1.8055 1.4356 -0.4810 635TIP3 OH2 2147 1.835 2.094 3.161 -0.2764 0.1699 -0.8837 635TIP3 H1 2148 1.755 2.043 3.144 -0.7529 1.1444 -1.6928 635TIP3 H2 2149 1.906 2.033 3.143 -0.8135 -0.9162 0.4747 636TIP3 OH2 2150 2.284 0.052 4.072 0.9395 -0.5620 0.0756 636TIP3 H1 2151 2.192 0.051 4.098 1.1482 2.0691 1.2012 636TIP3 H2 2152 2.332 0.063 4.153 2.1814 -0.6775 -0.6216 637TIP3 OH2 2153 0.432 3.597 4.589 -0.2413 -0.2219 0.3320 637TIP3 H1 2154 0.429 3.502 4.600 -3.1015 -0.3664 -0.7526 637TIP3 H2 2155 0.514 3.614 4.542 0.6989 -2.0366 1.2601 638TIP3 OH2 2156 0.953 1.324 1.623 0.0891 0.2629 -0.0627 638TIP3 H1 2157 1.026 1.317 1.685 -0.2020 -0.3936 0.2092 638TIP3 H2 2158 0.961 1.247 1.568 -0.8938 -0.2725 0.5117 639TIP3 OH2 2159 1.618 4.721 2.140 -0.5699 0.4362 -0.1751 639TIP3 H1 2160 1.571 4.683 2.066 -0.4562 1.1773 -0.6457 639TIP3 H2 2161 1.570 4.691 2.217 -0.6664 -0.3812 -0.5474 640TIP3 OH2 2162 4.252 3.263 1.418 -0.2480 -0.1056 0.3844 640TIP3 H1 2163 4.182 3.265 1.484 -0.0756 -1.0710 0.6131 640TIP3 H2 2164 4.326 3.307 1.461 -1.0458 1.9887 -0.2926 641TIP3 OH2 2165 0.764 0.834 1.337 0.0458 0.5989 -0.0346 641TIP3 H1 2166 0.678 0.867 1.310 -0.8657 -1.9482 -0.4732 641TIP3 H2 2167 0.761 0.836 1.433 -0.1294 1.3221 -0.0428 642TIP3 OH2 2168 3.530 2.088 0.491 -0.1744 -0.3577 0.6053 642TIP3 H1 2169 3.466 2.153 0.462 -0.1404 -0.2323 0.8030 642TIP3 H2 2170 3.523 2.090 0.587 1.8513 1.4696 0.8081 643TIP3 OH2 2171 4.635 2.075 1.099 -0.3628 0.6331 0.1937 643TIP3 H1 2172 4.612 2.062 1.007 1.3036 0.9819 -0.3147 643TIP3 H2 2173 4.551 2.084 1.145 -1.2581 -0.7104 -1.1006 644TIP3 OH2 2174 4.186 0.344 2.627 -0.4652 -0.7034 -0.2792 644TIP3 H1 2175 4.120 0.298 2.574 -0.7287 -1.9336 1.0491 644TIP3 H2 2176 4.138 0.375 2.703 0.4018 -1.2239 0.4923 645TIP3 OH2 2177 2.958 1.164 1.216 0.8427 0.3483 0.1064 645TIP3 H1 2178 2.983 1.105 1.288 -0.8194 0.5479 0.8819 645TIP3 H2 2179 2.916 1.238 1.259 0.9772 1.0993 -1.0139 646TIP3 OH2 2180 0.630 1.059 1.813 -0.3461 -0.2160 0.3404 646TIP3 H1 2181 0.593 1.003 1.744 1.5188 0.5387 -1.3976 646TIP3 H2 2182 0.563 1.126 1.827 -0.0183 0.7841 -2.2898 647TIP3 OH2 2183 2.973 4.087 3.059 -0.5394 0.4856 -0.4951 647TIP3 H1 2184 2.992 4.152 2.992 -1.0358 1.9052 0.7025 647TIP3 H2 2185 2.934 4.136 3.132 -1.1060 -1.1608 0.3893 648TIP3 OH2 2186 2.407 2.102 0.370 0.4565 0.6191 0.0370 648TIP3 H1 2187 2.440 2.174 0.317 -0.1198 0.8919 0.0373 648TIP3 H2 2188 2.389 2.141 0.456 0.1947 0.4662 0.0542 649TIP3 OH2 2189 0.179 1.822 0.779 -0.1390 0.2365 -0.3047 649TIP3 H1 2190 0.133 1.803 0.861 -0.5155 -1.2110 -0.8174 649TIP3 H2 2191 0.272 1.819 0.803 -0.2470 -0.0637 0.1022 650TIP3 OH2 2192 3.926 3.098 3.839 0.1571 0.1254 0.4306 650TIP3 H1 2193 3.923 3.149 3.758 -0.6760 2.0649 1.6064 650TIP3 H2 2194 3.834 3.085 3.863 0.3467 -1.7898 0.3139 651TIP3 OH2 2195 2.369 4.538 1.365 0.4411 -0.3268 -0.6337 651TIP3 H1 2196 2.306 4.605 1.338 0.0861 -0.2147 0.3928 651TIP3 H2 2197 2.331 4.501 1.445 0.7870 -1.5475 -1.0184 652TIP3 OH2 2198 4.624 4.047 1.814 0.2625 0.4977 0.4733 652TIP3 H1 2199 4.611 4.121 1.754 0.1769 -0.1218 -0.2924 652TIP3 H2 2200 4.647 4.088 1.897 -0.8615 1.4159 0.3507 653TIP3 OH2 2201 1.816 2.598 4.464 0.0584 -0.2475 0.2660 653TIP3 H1 2202 1.737 2.547 4.482 1.2350 -2.0677 0.6405 653TIP3 H2 2203 1.867 2.591 4.545 0.4442 1.2234 0.1653 654TIP3 OH2 2204 1.140 1.838 1.829 0.2441 0.7565 -0.1720 654TIP3 H1 2205 1.078 1.802 1.892 -1.0202 3.2825 0.1868 654TIP3 H2 2206 1.167 1.764 1.775 -0.1373 -1.1157 2.0883 655TIP3 OH2 2207 1.127 3.204 4.091 0.3732 0.0449 0.3416 655TIP3 H1 2208 1.159 3.116 4.072 1.7400 0.7145 -0.6053 655TIP3 H2 2209 1.077 3.229 4.013 0.9276 0.5259 0.1380 656TIP3 OH2 2210 0.339 3.853 4.205 0.4669 -0.2299 -0.1226 656TIP3 H1 2211 0.307 3.762 4.211 -1.5988 0.4671 0.5853 656TIP3 H2 2212 0.264 3.902 4.172 1.0936 1.4241 0.7753 657TIP3 OH2 2213 3.825 4.311 2.298 -0.2336 0.1609 -1.0327 657TIP3 H1 2214 3.901 4.352 2.339 0.0396 1.0057 -2.3034 657TIP3 H2 2215 3.753 4.371 2.315 -0.2839 0.1222 -1.1052 658TIP3 OH2 2216 4.406 2.559 0.965 -0.2243 -0.5385 0.1282 658TIP3 H1 2217 4.492 2.553 0.923 0.3486 -0.9196 1.3240 658TIP3 H2 2218 4.355 2.614 0.906 0.7775 -0.4692 -0.7060 659TIP3 OH2 2219 0.542 3.850 0.717 -0.4746 -0.2004 -0.5747 659TIP3 H1 2220 0.538 3.867 0.623 1.0585 -0.5154 -0.7204 659TIP3 H2 2221 0.459 3.806 0.737 -0.7082 -0.3562 -1.8161 660TIP3 OH2 2222 4.473 4.038 2.424 0.3382 0.1296 -0.4752 660TIP3 H1 2223 4.557 3.996 2.408 -0.5573 -1.2203 -1.8409 660TIP3 H2 2224 4.430 3.983 2.489 -0.0676 -0.0007 -0.8487 661TIP3 OH2 2225 4.313 0.118 4.523 0.3448 0.1219 -0.5870 661TIP3 H1 2226 4.261 0.052 4.478 -1.1467 0.4528 0.6031 661TIP3 H2 2227 4.404 0.091 4.506 -0.1266 -3.5077 1.5744 662TIP3 OH2 2228 2.692 4.522 4.396 0.0082 0.6304 -0.3109 662TIP3 H1 2229 2.597 4.513 4.391 -0.0963 1.4031 0.0312 662TIP3 H2 2230 2.707 4.615 4.376 0.7150 0.4379 -0.6773 663TIP3 OH2 2231 2.231 1.145 3.597 0.1131 0.0220 0.8211 663TIP3 H1 2232 2.315 1.101 3.611 0.5314 0.5753 0.1336 663TIP3 H2 2233 2.211 1.186 3.681 -0.9553 -2.5190 1.9098 664TIP3 OH2 2234 2.837 2.505 1.668 -0.9437 0.3587 0.2851 664TIP3 H1 2235 2.847 2.589 1.712 -1.0237 0.0948 0.8182 664TIP3 H2 2236 2.783 2.453 1.728 1.4283 -1.0467 1.3426 665TIP3 OH2 2237 4.667 0.278 2.429 -0.1455 0.7601 -0.3364 665TIP3 H1 2238 4.574 0.281 2.405 0.1927 -0.7903 -2.1400 665TIP3 H2 2239 4.711 0.245 2.350 1.7198 -0.1906 1.0084 666TIP3 OH2 2240 4.495 2.201 0.562 0.3223 -0.0720 0.0737 666TIP3 H1 2241 4.521 2.268 0.498 -0.3742 0.0462 -0.0900 666TIP3 H2 2242 4.463 2.128 0.508 0.5361 -0.3101 0.2680 667TIP3 OH2 2243 2.416 3.003 3.785 -0.0191 0.3766 -0.5278 667TIP3 H1 2244 2.332 2.958 3.777 0.2964 -0.2647 -0.3383 667TIP3 H2 2245 2.447 3.012 3.695 0.8950 -1.7359 -0.5063 668TIP3 OH2 2246 3.522 2.565 4.552 0.0366 0.0856 -0.3136 668TIP3 H1 2247 3.482 2.612 4.624 -0.6513 -0.3866 -0.3783 668TIP3 H2 2248 3.613 2.550 4.580 0.3827 1.7458 -0.4523 669TIP3 OH2 2249 0.703 3.112 3.684 -0.2761 -0.0570 -0.1174 669TIP3 H1 2250 0.776 3.057 3.658 -1.8479 -1.9987 -0.6610 669TIP3 H2 2251 0.687 3.091 3.776 -0.3095 0.1683 -0.0704 670TIP3 OH2 2252 4.340 1.679 0.493 0.0864 -0.2060 0.4529 670TIP3 H1 2253 4.373 1.590 0.508 -0.2956 -0.4520 -0.1529 670TIP3 H2 2254 4.404 1.735 0.536 0.8281 -0.7290 0.0610 671TIP3 OH2 2255 2.094 1.938 2.799 -0.2210 0.6090 -0.5637 671TIP3 H1 2256 2.061 1.986 2.723 -0.6829 2.6756 0.8632 671TIP3 H2 2257 2.118 1.852 2.764 -0.0847 1.5827 -3.0943 672TIP3 OH2 2258 4.094 1.801 0.848 -0.7012 -0.4073 0.4130 672TIP3 H1 2259 4.095 1.866 0.919 0.3330 1.4168 -1.1941 672TIP3 H2 2260 4.184 1.798 0.817 -1.5044 0.5596 -2.2701 673TIP3 OH2 2261 3.368 1.585 1.185 -0.3771 -0.3258 -0.5554 673TIP3 H1 2262 3.366 1.539 1.101 1.5530 0.1193 -0.9044 673TIP3 H2 2263 3.440 1.544 1.233 -0.5407 0.3639 0.3094 674TIP3 OH2 2264 3.862 0.355 2.755 0.1203 0.5854 0.5791 674TIP3 H1 2265 3.809 0.292 2.805 1.6368 -1.8619 -0.7165 674TIP3 H2 2266 3.803 0.388 2.687 -0.4189 -0.2589 0.6277 675TIP3 OH2 2267 4.622 4.124 0.718 0.4943 -0.4028 -0.0273 675TIP3 H1 2268 4.664 4.072 0.786 1.3132 -1.0791 -1.0352 675TIP3 H2 2269 4.690 4.183 0.686 -0.1322 0.5703 0.3478 676TIP3 OH2 2270 3.593 4.264 4.821 -0.2350 -0.4875 0.4083 676TIP3 H1 2271 3.559 4.298 0.065 -2.1318 -3.5254 1.0427 676TIP3 H2 2272 3.684 4.241 0.001 -0.6429 -1.1500 1.6853 677TIP3 OH2 2273 1.968 0.953 0.485 0.1020 -0.2704 -0.5086 677TIP3 H1 2274 1.876 0.971 0.469 0.3370 1.4117 -0.2071 677TIP3 H2 2275 1.999 1.029 0.535 1.2631 -1.5721 0.8482 678TIP3 OH2 2276 2.613 4.777 2.521 -0.0177 0.1869 -0.2881 678TIP3 H1 2277 2.616 4.682 2.532 -0.3978 0.1973 -0.0460 678TIP3 H2 2278 2.687 4.797 2.465 0.8703 -0.1050 0.7427 679TIP3 OH2 2279 0.207 2.482 2.619 0.5596 0.4275 -0.4145 679TIP3 H1 2280 0.168 2.545 2.558 -3.6874 -0.0316 1.4713 679TIP3 H2 2281 0.260 2.535 2.679 0.0028 1.6824 -1.0077 680TIP3 OH2 2282 2.769 0.980 0.166 -0.3228 -0.2991 0.3822 680TIP3 H1 2283 2.706 0.975 0.237 -0.4367 1.1223 0.3956 680TIP3 H2 2284 2.736 0.917 0.101 -2.4796 1.2419 -0.1488 681TIP3 OH2 2285 4.680 3.347 4.026 -0.1881 0.3004 0.0435 681TIP3 H1 2286 4.752 3.351 4.088 0.0044 0.0604 -0.1580 681TIP3 H2 2287 4.668 3.253 4.010 -1.4913 0.2590 1.1560 682TIP3 OH2 2288 4.686 2.363 0.346 -0.0707 -0.6176 -0.9085 682TIP3 H1 2289 4.741 2.303 0.396 2.7086 1.3302 -1.3474 682TIP3 H2 2290 4.669 2.316 0.264 -1.5280 -2.3620 0.3138 683TIP3 OH2 2291 0.427 3.010 4.726 -0.2536 0.3612 0.4941 683TIP3 H1 2292 0.508 3.060 4.739 0.1454 -0.1146 -0.0807 683TIP3 H2 2293 0.383 3.014 4.810 0.5193 0.3707 0.9095 684TIP3 OH2 2294 4.521 0.791 4.039 -0.0929 -0.4763 0.0969 684TIP3 H1 2295 4.430 0.797 4.068 0.7409 0.7695 2.7095 684TIP3 H2 2296 4.548 0.703 4.062 -0.8423 -1.1661 -1.5132 685TIP3 OH2 2297 2.601 4.618 1.646 1.0822 -0.0652 0.2661 685TIP3 H1 2298 2.647 4.661 1.574 2.1221 -0.9150 0.4026 685TIP3 H2 2299 2.519 4.667 1.654 2.3924 2.2300 0.7346 686TIP3 OH2 2300 0.185 0.595 3.723 -0.6328 -0.3733 0.4438 686TIP3 H1 2301 0.169 0.630 3.811 0.9489 -0.3810 0.7627 686TIP3 H2 2302 0.166 0.501 3.731 -1.4182 -0.2175 0.5120 687TIP3 OH2 2303 0.379 2.082 2.370 0.2685 -0.9053 0.0594 687TIP3 H1 2304 0.381 2.090 2.465 -0.1009 -1.6344 0.1317 687TIP3 H2 2305 0.471 2.069 2.345 0.4233 -0.2699 0.2670 688TIP3 OH2 2306 0.348 2.776 0.971 -0.0287 -0.0074 0.4336 688TIP3 H1 2307 0.302 2.803 0.891 -1.0994 -0.8386 0.7501 688TIP3 H2 2308 0.361 2.858 1.019 1.5512 0.6659 -1.0171 689TIP3 OH2 2309 1.144 3.893 1.508 -0.1272 0.1084 -0.3516 689TIP3 H1 2310 1.207 3.853 1.448 -0.1611 1.5633 -1.4092 689TIP3 H2 2311 1.198 3.941 1.571 -0.1478 1.1682 -1.1223 690TIP3 OH2 2312 2.165 3.286 0.396 0.1769 -0.2544 0.3713 690TIP3 H1 2313 2.149 3.354 0.331 -1.3095 -1.0712 -0.1622 690TIP3 H2 2314 2.251 3.250 0.373 -0.4266 -0.6914 -1.3046 691TIP3 OH2 2315 2.251 3.761 3.889 -0.0836 -0.0580 0.3661 691TIP3 H1 2316 2.320 3.820 3.858 -1.0193 0.6819 -0.3704 691TIP3 H2 2317 2.271 3.749 3.982 1.4432 -0.4568 0.0265 692TIP3 OH2 2318 4.294 3.365 1.046 0.1941 -0.2240 -0.4008 692TIP3 H1 2319 4.205 3.372 1.079 0.7182 0.2640 0.9637 692TIP3 H2 2320 4.328 3.455 1.047 1.5406 -0.6800 1.6150 693TIP3 OH2 2321 3.161 1.549 3.973 -0.5427 -0.1056 -0.3379 693TIP3 H1 2322 3.232 1.497 3.936 -2.9741 -2.4336 -2.1391 693TIP3 H2 2323 3.154 1.624 3.915 0.8281 0.5205 0.2646 694TIP3 OH2 2324 4.253 0.385 2.176 -0.0543 0.4409 0.1045 694TIP3 H1 2325 4.332 0.340 2.207 0.1034 0.0369 -0.8271 694TIP3 H2 2326 4.185 0.360 2.239 -0.1812 -1.8568 -0.8173 695TIP3 OH2 2327 2.083 1.913 1.877 -0.6464 0.3091 -0.0775 695TIP3 H1 2328 2.155 1.959 1.834 -0.2149 0.5375 0.8653 695TIP3 H2 2329 2.007 1.969 1.861 -0.0982 1.4884 1.1938 696TIP3 OH2 2330 3.290 0.632 0.403 0.1660 0.3369 -0.0073 696TIP3 H1 2331 3.374 0.630 0.356 0.0109 1.0674 -0.3399 696TIP3 H2 2332 3.226 0.657 0.336 -0.5155 -1.3544 -0.0274 697TIP3 OH2 2333 0.891 4.700 4.373 -0.1065 -0.1306 0.2345 697TIP3 H1 2334 0.943 4.619 4.372 -0.0066 -0.1172 -2.3128 697TIP3 H2 2335 0.825 4.688 4.305 -0.6774 1.5639 0.4273 698TIP3 OH2 2336 4.338 0.081 3.404 -0.0440 -0.2470 -0.6874 698TIP3 H1 2337 4.395 0.091 3.480 1.5786 -0.7930 -1.7769 698TIP3 H2 2338 4.282 0.006 3.426 0.6330 -0.6118 -0.1624 699TIP3 OH2 2339 4.164 1.176 2.558 0.8197 0.0750 0.5176 699TIP3 H1 2340 4.191 1.227 2.481 0.6251 0.0667 0.4450 699TIP3 H2 2341 4.113 1.103 2.522 -0.9079 1.1040 0.7761 700TIP3 OH2 2342 1.246 0.118 0.327 -0.4574 -0.4122 0.2176 700TIP3 H1 2343 1.339 0.124 0.307 -0.6443 -0.1494 -0.6114 700TIP3 H2 2344 1.215 0.041 0.278 -0.3511 -1.5679 1.8501 701TIP3 OH2 2345 4.765 0.002 4.418 -0.3934 -0.1428 0.1294 701TIP3 H1 2346 4.827 4.823 4.488 -1.7176 -1.3493 1.0630 701TIP3 H2 2347 4.793 4.783 4.346 1.7376 2.0126 -0.9370 702TIP3 OH2 2348 0.995 3.213 1.092 0.2199 -0.0150 -0.2337 702TIP3 H1 2349 0.990 3.269 1.014 1.0209 0.2052 -0.1388 702TIP3 H2 2350 1.089 3.203 1.108 0.0673 -0.5246 0.3718 703TIP3 OH2 2351 1.171 4.743 2.701 -0.1127 0.2275 -0.3518 703TIP3 H1 2352 1.109 4.814 2.716 -0.4893 -0.0904 -0.3898 703TIP3 H2 2353 1.153 4.714 2.611 0.0483 0.0984 -0.3426 704TIP3 OH2 2354 4.255 4.421 0.415 0.6998 -0.4379 -0.0748 704TIP3 H1 2355 4.214 4.507 0.413 0.3725 -0.5992 -1.9225 704TIP3 H2 2356 4.303 4.420 0.498 -1.5497 0.4143 1.3260 705TIP3 OH2 2357 2.261 4.357 4.047 -0.1849 0.5650 0.0149 705TIP3 H1 2358 2.216 4.399 4.119 2.2937 3.6058 0.0160 705TIP3 H2 2359 2.255 4.419 3.975 2.4345 0.3998 -0.4599 706TIP3 OH2 2360 0.405 3.563 2.439 -0.2072 0.1036 -0.2755 706TIP3 H1 2361 0.495 3.591 2.419 -0.4092 0.2948 -0.9460 706TIP3 H2 2362 0.384 3.500 2.370 -0.2201 -0.7520 0.4868 707TIP3 OH2 2363 4.602 2.986 1.254 0.8105 -0.0993 -0.4425 707TIP3 H1 2364 4.594 3.000 1.348 1.2685 -1.9120 -0.0929 707TIP3 H2 2365 4.530 3.036 1.216 0.1774 0.0787 0.9344 708TIP3 OH2 2366 3.616 0.927 3.486 0.3399 -0.4991 0.4889 708TIP3 H1 2367 3.545 0.867 3.506 -1.8256 1.4865 -0.6837 708TIP3 H2 2368 3.692 0.871 3.472 -0.8753 -2.6978 2.1185 709TIP3 OH2 2369 3.625 0.753 4.119 -0.2223 -0.9686 -0.2530 709TIP3 H1 2370 3.681 0.689 4.165 1.3364 1.3225 1.2410 709TIP3 H2 2371 3.621 0.828 4.178 -1.0521 0.7901 -2.4168 710TIP3 OH2 2372 2.145 3.390 4.435 -0.3560 -0.1495 1.0560 710TIP3 H1 2373 2.112 3.400 4.346 3.1280 -0.0853 -0.4193 710TIP3 H2 2374 2.111 3.306 4.464 0.0806 -1.1861 -1.2037 711TIP3 OH2 2375 0.450 3.907 4.471 0.0162 0.2979 0.3561 711TIP3 H1 2376 0.433 3.894 4.377 -0.1100 0.4267 0.3611 711TIP3 H2 2377 0.364 3.901 4.512 0.0287 0.5681 0.4254 712TIP3 OH2 2378 1.653 3.570 0.780 0.5814 0.3599 0.3662 712TIP3 H1 2379 1.726 3.626 0.804 0.9392 0.5524 -1.0807 712TIP3 H2 2380 1.576 3.614 0.816 1.2005 -0.3319 2.7546 713TIP3 OH2 2381 2.529 3.610 1.034 0.3532 -0.1521 0.0374 713TIP3 H1 2382 2.601 3.672 1.024 0.3871 -0.0991 0.5893 713TIP3 H2 2383 2.454 3.664 1.059 0.7390 -0.4902 2.0343 714TIP3 OH2 2384 0.610 3.438 2.217 -0.1898 -0.6470 -0.2193 714TIP3 H1 2385 0.668 3.515 2.220 -1.4241 0.3322 3.3307 714TIP3 H2 2386 0.646 3.378 2.282 -0.7149 -1.9837 -1.1207 715TIP3 OH2 2387 2.284 4.654 3.904 -0.3416 -0.1037 -0.0547 715TIP3 H1 2388 2.372 4.628 3.931 0.3194 1.2091 -0.8509 715TIP3 H2 2389 2.259 4.721 3.967 -0.5628 -0.1225 -0.1235 716TIP3 OH2 2390 2.530 0.557 0.652 -0.2973 -0.5922 -0.6186 716TIP3 H1 2391 2.445 0.575 0.613 -0.3999 -1.1317 -0.6488 716TIP3 H2 2392 2.531 0.462 0.666 0.3872 -0.6228 -0.8256 717TIP3 OH2 2393 3.301 4.539 3.009 -0.6112 0.0233 -0.4511 717TIP3 H1 2394 3.388 4.547 2.969 -1.7122 -0.0933 -3.1290 717TIP3 H2 2395 3.313 4.478 3.082 1.5460 0.0177 -0.7605 718TIP3 OH2 2396 2.675 2.286 0.464 -0.1310 -0.1827 0.3959 718TIP3 H1 2397 2.620 2.360 0.489 -0.2006 -0.1080 0.0363 718TIP3 H2 2398 2.650 2.216 0.524 -1.0671 -0.3400 -0.1492 719TIP3 OH2 2399 3.406 2.474 0.236 0.5999 0.1649 -0.0107 719TIP3 H1 2400 3.406 2.562 0.272 1.8770 0.2405 -0.1513 719TIP3 H2 2401 3.365 2.483 0.149 -0.4349 0.3689 0.4798 720TIP3 OH2 2402 3.797 1.109 0.069 -0.1076 -0.0243 -0.3301 720TIP3 H1 2403 3.781 1.018 0.091 1.3638 -0.4916 -1.1153 720TIP3 H2 2404 3.820 1.151 0.153 0.6653 -0.7032 -0.1955 721TIP3 OH2 2405 0.855 1.654 2.672 0.0290 -0.4715 -0.2276 721TIP3 H1 2406 0.798 1.656 2.749 -0.1122 -2.4367 -0.2481 721TIP3 H2 2407 0.810 1.710 2.608 -0.8729 -0.4290 0.4280 722TIP3 OH2 2408 2.102 3.883 0.343 0.4738 0.2477 0.3640 722TIP3 H1 2409 2.169 3.856 0.280 0.7389 -0.3123 0.8796 722TIP3 H2 2410 2.142 3.868 0.428 -0.2524 0.0486 0.6742 723TIP3 OH2 2411 0.096 0.757 3.922 0.5524 -0.0797 0.2231 723TIP3 H1 2412 0.005 0.736 3.899 0.3092 0.5324 0.6028 723TIP3 H2 2413 0.110 0.844 3.885 0.3835 0.6273 1.7299 724TIP3 OH2 2414 4.059 3.409 2.084 0.3527 -0.3377 0.4928 724TIP3 H1 2415 4.148 3.394 2.053 -0.1546 0.1334 -1.3398 724TIP3 H2 2416 4.070 3.440 2.174 2.2278 1.7354 -0.3299 725TIP3 OH2 2417 0.424 2.842 3.746 0.1598 -0.5742 0.7451 725TIP3 H1 2418 0.345 2.895 3.738 1.1804 0.8308 -0.3362 725TIP3 H2 2419 0.461 2.867 3.830 0.5856 0.3805 0.2829 726TIP3 OH2 2420 3.024 3.854 0.608 -0.4210 -0.3418 -0.4757 726TIP3 H1 2421 3.056 3.835 0.696 -1.0213 0.2048 -0.1368 726TIP3 H2 2422 3.005 3.768 0.570 -1.0479 -0.5337 0.2599 727TIP3 OH2 2423 1.053 3.237 1.704 0.4231 -0.3056 0.1610 727TIP3 H1 2424 1.105 3.197 1.774 -0.2759 1.1831 1.6154 727TIP3 H2 2425 0.962 3.221 1.730 0.1438 1.0918 0.1225 728TIP3 OH2 2426 1.146 1.629 2.703 0.3382 0.4945 -0.5604 728TIP3 H1 2427 1.055 1.601 2.701 0.4271 0.1338 0.0637 728TIP3 H2 2428 1.146 1.707 2.758 0.6210 -0.3983 0.7536 729TIP3 OH2 2429 3.674 2.024 1.986 0.1727 -0.3925 -1.0100 729TIP3 H1 2430 3.734 2.064 2.049 -0.5871 1.8398 -1.6289 729TIP3 H2 2431 3.729 2.004 1.910 0.2560 1.2231 -1.3991 730TIP3 OH2 2432 4.013 1.770 1.333 -0.9210 -0.2429 -0.5702 730TIP3 H1 2433 4.102 1.749 1.305 -0.6500 1.1614 -0.8458 730TIP3 H2 2434 3.956 1.730 1.268 -0.5504 -1.8580 0.0565 731TIP3 OH2 2435 2.760 1.362 3.776 0.2635 -0.8433 0.5763 731TIP3 H1 2436 2.839 1.414 3.781 0.5654 -1.3540 1.3136 731TIP3 H2 2437 2.743 1.335 3.866 -1.4162 0.2258 0.6353 732TIP3 OH2 2438 0.175 0.992 2.613 -0.0760 -0.2338 -0.0290 732TIP3 H1 2439 0.191 0.988 2.707 -0.4751 0.9042 0.1053 732TIP3 H2 2440 0.125 0.913 2.594 -1.2609 0.2321 0.9970 733TIP3 OH2 2441 1.357 3.862 3.342 -0.0067 0.2361 0.0008 733TIP3 H1 2442 1.396 3.920 3.276 -1.3606 -0.1296 -1.1791 733TIP3 H2 2443 1.426 3.799 3.361 -0.0881 -0.7125 -2.4148 734TIP3 OH2 2444 1.584 4.196 3.968 0.2665 -0.4780 -0.7078 734TIP3 H1 2445 1.540 4.275 4.000 1.7875 -0.3675 1.3281 734TIP3 H2 2446 1.677 4.214 3.981 0.6641 -2.4172 -0.6698 735TIP3 OH2 2447 0.845 3.136 0.460 0.7005 0.0502 0.1550 735TIP3 H1 2448 0.790 3.193 0.407 -1.6604 -0.2667 2.0657 735TIP3 H2 2449 0.806 3.049 0.450 2.0926 -0.5714 0.0068 736TIP3 OH2 2450 2.313 1.412 4.110 0.7450 -0.1085 -0.1137 736TIP3 H1 2451 2.374 1.374 4.172 -1.2516 -3.1483 0.2101 736TIP3 H2 2452 2.354 1.401 4.025 1.8910 0.7193 0.2976 737TIP3 OH2 2453 1.307 3.517 2.417 -0.2128 -0.3034 0.1245 737TIP3 H1 2454 1.338 3.503 2.506 0.0646 0.9454 0.2503 737TIP3 H2 2455 1.245 3.590 2.425 1.0008 0.8944 -0.9084 738TIP3 OH2 2456 3.230 0.303 4.446 0.0176 -0.0723 0.3473 738TIP3 H1 2457 3.253 0.213 4.427 0.5218 -0.4862 2.6277 738TIP3 H2 2458 3.135 0.305 4.441 -0.1183 -1.1779 1.9001 739TIP3 OH2 2459 0.162 4.087 4.512 -0.3071 0.2643 -0.2278 739TIP3 H1 2460 0.181 4.008 4.564 -1.2705 -0.4545 -0.9272 739TIP3 H2 2461 0.091 4.130 4.560 0.1497 0.6685 0.0979 740TIP3 OH2 2462 0.616 3.707 1.305 -0.2421 0.5366 -0.2065 740TIP3 H1 2463 0.589 3.644 1.373 1.3155 -0.5707 -0.5477 740TIP3 H2 2464 0.569 3.787 1.327 0.1764 0.2122 2.1788 741TIP3 OH2 2465 1.790 0.472 0.218 -0.2268 -0.2495 -0.6962 741TIP3 H1 2466 1.713 0.464 0.163 -1.0618 2.4459 -0.1121 741TIP3 H2 2467 1.755 0.478 0.307 0.7501 -0.3192 -0.2942 742TIP3 OH2 2468 4.304 2.410 4.126 0.5996 -0.2117 -0.2660 742TIP3 H1 2469 4.233 2.432 4.066 -1.5732 -0.8813 1.8883 742TIP3 H2 2470 4.318 2.317 4.114 -0.1549 -0.4414 0.5166 743TIP3 OH2 2471 4.060 3.126 2.484 0.2437 0.3656 -0.8311 743TIP3 H1 2472 3.990 3.183 2.452 0.2073 0.3706 -0.7416 743TIP3 H2 2473 4.126 3.187 2.518 -1.2628 0.3727 2.5137 744TIP3 OH2 2474 3.826 3.717 0.127 -0.0305 -0.4370 0.3444 744TIP3 H1 2475 3.749 3.749 0.173 0.3066 -0.4657 0.9480 744TIP3 H2 2476 3.808 3.625 0.111 0.9129 -1.1497 2.8235 745TIP3 OH2 2477 1.553 2.804 4.258 -0.0340 -0.0918 0.0760 745TIP3 H1 2478 1.470 2.837 4.290 0.0419 -0.5246 0.7452 745TIP3 H2 2479 1.611 2.807 4.334 0.4008 -0.3199 -0.2415 746TIP3 OH2 2480 1.768 3.223 4.274 0.5699 -0.3421 0.0929 746TIP3 H1 2481 1.690 3.278 4.267 0.6476 -0.4759 -3.4148 746TIP3 H2 2482 1.806 3.246 4.359 -1.1564 2.5708 0.2034 747TIP3 OH2 2483 0.058 0.041 1.755 0.2731 -0.6287 -0.5315 747TIP3 H1 2484 0.113 0.009 1.683 0.3850 -0.1505 -0.6614 747TIP3 H2 2485 0.116 0.039 1.831 -0.1111 -2.0182 -0.2498 748TIP3 OH2 2486 3.984 3.776 3.857 -0.0527 0.2094 -0.6426 748TIP3 H1 2487 3.986 3.694 3.806 -0.8456 -0.8783 0.9901 748TIP3 H2 2488 4.064 3.773 3.910 0.7898 1.3540 -1.7891 749TIP3 OH2 2489 1.700 1.083 0.373 0.0986 0.2380 0.4025 749TIP3 H1 2490 1.621 1.035 0.351 -1.8218 3.5518 -0.5659 749TIP3 H2 2491 1.691 1.103 0.466 -1.0501 1.9101 -0.0327 750TIP3 OH2 2492 3.419 2.126 4.816 -0.2398 -0.0133 0.1939 750TIP3 H1 2493 3.339 2.118 4.764 -0.6401 0.5029 0.7239 750TIP3 H2 2494 3.403 2.073 0.055 -1.2721 2.3503 1.7304 751TIP3 OH2 2495 2.667 4.495 1.299 0.1248 -0.1957 -0.1694 751TIP3 H1 2496 2.576 4.518 1.319 0.5832 -0.5776 2.7467 751TIP3 H2 2497 2.709 4.579 1.281 0.0533 0.5137 2.6116 752TIP3 OH2 2498 3.783 1.337 2.329 0.1752 -0.1455 -0.1156 752TIP3 H1 2499 3.791 1.246 2.302 1.0788 -0.5756 1.5517 752TIP3 H2 2500 3.704 1.368 2.283 0.0565 -1.6335 -0.9737 753TIP3 OH2 2501 4.191 0.250 4.739 -0.2891 -0.0395 -0.4235 753TIP3 H1 2502 4.230 0.184 4.682 -0.5930 -1.5159 0.9882 753TIP3 H2 2503 4.102 0.217 4.755 -0.7115 1.1272 -0.3163 754TIP3 OH2 2504 3.484 4.720 3.238 0.3353 0.0358 0.1436 754TIP3 H1 2505 3.535 4.733 3.318 0.1539 0.0750 0.2551 754TIP3 H2 2506 3.494 4.627 3.217 0.3029 0.0035 0.2688 755TIP3 OH2 2507 4.810 2.449 2.333 -0.3399 0.9012 0.2626 755TIP3 H1 2508 4.782 2.398 2.258 -0.3055 0.6638 0.4092 755TIP3 H2 2509 0.050 2.404 2.365 -1.1814 0.1360 1.3215 756TIP3 OH2 2510 2.688 2.378 1.440 -0.3964 -0.0530 -0.0852 756TIP3 H1 2511 2.737 2.417 1.513 0.1460 0.6229 -0.8030 756TIP3 H2 2512 2.608 2.345 1.481 -0.0360 0.1839 0.8459 757TIP3 OH2 2513 3.537 2.878 3.736 0.3114 -0.1285 -0.2240 757TIP3 H1 2514 3.537 2.782 3.736 0.1114 -0.2356 2.8626 757TIP3 H2 2515 3.561 2.902 3.825 -1.3618 2.6780 -0.3994 758TIP3 OH2 2516 0.422 0.331 1.979 0.4443 -0.2233 -0.1515 758TIP3 H1 2517 0.458 0.347 1.892 1.6062 -1.3290 0.0885 758TIP3 H2 2518 0.475 0.385 2.038 -1.2138 1.5947 -0.2128 759TIP3 OH2 2519 4.796 0.241 3.127 0.2694 0.1119 0.0731 759TIP3 H1 2520 0.013 0.172 3.091 0.7544 1.3746 -1.7940 759TIP3 H2 2521 0.014 0.319 3.126 -0.4968 0.7133 1.3879 760TIP3 OH2 2522 4.120 0.280 4.100 -0.6005 0.0215 -0.2108 760TIP3 H1 2523 4.104 0.283 4.006 -0.9399 -0.6344 -0.1850 760TIP3 H2 2524 4.033 0.278 4.139 -0.4794 1.5505 0.1884 761TIP3 OH2 2525 1.504 4.106 2.778 -0.4127 -0.2607 -0.2417 761TIP3 H1 2526 1.594 4.076 2.789 0.2570 1.4704 -0.6767 761TIP3 H2 2527 1.467 4.100 2.866 0.5595 0.2934 0.2252 762TIP3 OH2 2528 4.164 2.296 4.605 -0.0366 0.0780 0.3576 762TIP3 H1 2529 4.091 2.274 4.663 0.2558 -0.8984 0.3795 762TIP3 H2 2530 4.227 2.226 4.619 0.7074 0.6599 -0.0102 763TIP3 OH2 2531 1.264 3.745 1.288 0.0730 0.5436 -0.1025 763TIP3 H1 2532 1.232 3.783 1.206 0.6148 -0.6457 -0.9108 763TIP3 H2 2533 1.220 3.660 1.294 1.1809 -0.0388 0.0416 764TIP3 OH2 2534 2.060 3.720 1.878 -0.0753 0.2331 -0.0525 764TIP3 H1 2535 1.994 3.726 1.809 0.2226 -0.3249 -0.3945 764TIP3 H2 2536 2.015 3.746 1.958 -0.3823 1.0634 -0.4801 765TIP3 OH2 2537 1.290 4.178 1.872 0.1629 -0.1784 0.1003 765TIP3 H1 2538 1.199 4.203 1.854 0.2906 1.0812 1.0749 765TIP3 H2 2539 1.311 4.224 1.954 2.1384 0.7328 -0.8673 766TIP3 OH2 2540 4.534 2.468 0.070 0.4443 -0.0955 0.4112 766TIP3 H1 2541 4.454 2.500 0.028 0.2521 -2.5090 -1.2654 766TIP3 H2 2542 4.502 2.406 0.136 0.9028 0.7724 1.4874 767TIP3 OH2 2543 0.689 2.808 3.615 -0.7835 -0.2811 0.7397 767TIP3 H1 2544 0.641 2.891 3.616 -1.0332 -0.3778 -0.6408 767TIP3 H2 2545 0.781 2.834 3.618 -0.8747 0.0168 1.0074 768TIP3 OH2 2546 3.152 2.957 1.032 0.4031 -0.0634 -0.1209 768TIP3 H1 2547 3.128 3.049 1.046 -1.4089 -0.5824 0.3865 768TIP3 H2 2548 3.248 2.959 1.024 0.3923 1.8933 -0.3845 769TIP3 OH2 2549 0.940 4.832 0.701 -0.2195 -0.3294 -0.3013 769TIP3 H1 2550 0.846 4.832 0.682 -0.3988 0.3380 0.5085 769TIP3 H2 2551 0.970 0.080 0.671 0.0403 -0.3573 -0.1240 770TIP3 OH2 2552 4.672 3.053 1.827 0.0059 -0.2411 0.3550 770TIP3 H1 2553 4.723 3.115 1.776 -0.9318 0.4678 0.2423 770TIP3 H2 2554 4.598 3.104 1.860 -0.7334 -1.2666 0.3529 771TIP3 OH2 2555 4.736 3.174 2.935 0.2510 0.6928 -0.4596 771TIP3 H1 2556 4.738 3.201 2.843 -0.5637 -0.1443 -0.7427 771TIP3 H2 2557 4.695 3.088 2.933 0.0305 0.7621 0.7232 772TIP3 OH2 2558 3.535 0.876 0.977 0.6115 -0.0952 -0.4217 772TIP3 H1 2559 3.495 0.811 0.919 -0.5937 -1.0632 1.3968 772TIP3 H2 2560 3.501 0.960 0.945 1.0423 -0.4476 -1.9078 773TIP3 OH2 2561 2.561 1.052 2.191 0.0541 -0.4941 0.2445 773TIP3 H1 2562 2.483 1.011 2.155 0.3351 -2.1925 1.4749 773TIP3 H2 2563 2.604 0.983 2.241 -0.5014 1.6863 4.1175 774TIP3 OH2 2564 2.749 2.309 1.842 -0.5259 -0.2356 0.5390 774TIP3 H1 2565 2.741 2.280 1.933 0.9375 -0.4545 0.6174 774TIP3 H2 2566 2.806 2.244 1.801 0.1949 0.7720 -0.0953 775TIP3 OH2 2567 1.886 2.610 1.911 0.5675 0.5340 0.0338 775TIP3 H1 2568 1.866 2.652 1.827 -1.1842 2.4455 1.3055 775TIP3 H2 2569 1.924 2.526 1.888 -0.2013 0.8489 -2.6746 776TIP3 OH2 2570 2.522 3.702 1.331 0.1465 -0.0857 -0.1321 776TIP3 H1 2571 2.560 3.639 1.270 0.4231 2.2990 -2.6239 776TIP3 H2 2572 2.432 3.674 1.342 0.5753 -1.5588 -0.1712 777TIP3 OH2 2573 3.785 2.658 0.259 0.3648 0.2249 -0.3230 777TIP3 H1 2574 3.862 2.655 0.202 1.0046 -1.6101 0.5620 777TIP3 H2 2575 3.810 2.608 0.336 -1.6365 -0.1887 0.1097 778TIP3 OH2 2576 3.797 3.822 4.059 -0.2867 0.2975 0.5656 778TIP3 H1 2577 3.859 3.784 3.997 1.4829 3.0590 0.4853 778TIP3 H2 2578 3.839 3.813 4.144 -0.3163 1.0701 0.6723 779TIP3 OH2 2579 0.680 1.311 1.564 0.3085 0.7850 0.4935 779TIP3 H1 2580 0.758 1.320 1.618 0.7463 0.7752 -0.1364 779TIP3 H2 2581 0.696 1.366 1.488 -0.2617 0.7138 0.3127 780TIP3 OH2 2582 2.193 3.201 0.899 -0.2275 -0.5156 -0.4499 780TIP3 H1 2583 2.283 3.213 0.871 0.1890 -0.5382 0.7939 780TIP3 H2 2584 2.186 3.252 0.980 -1.0004 -1.4201 0.0764 781TIP3 OH2 2585 2.106 0.188 2.734 -0.1496 -0.5395 0.5735 781TIP3 H1 2586 2.141 0.271 2.766 -1.6360 0.4649 -0.3029 781TIP3 H2 2587 2.092 0.136 2.813 -0.5191 0.5716 1.2631 782TIP3 OH2 2588 4.492 4.366 4.105 0.6126 -0.8038 0.2398 782TIP3 H1 2589 4.449 4.341 4.023 0.5898 -2.2375 0.6675 782TIP3 H2 2590 4.498 4.462 4.100 -0.2485 -0.7854 -0.9998 783TIP3 OH2 2591 4.044 0.932 3.865 0.0301 -0.3703 0.2632 783TIP3 H1 2592 3.959 0.893 3.845 0.1976 -0.1406 -0.9693 783TIP3 H2 2593 4.027 0.989 3.940 -1.7522 2.4463 -2.0381 784TIP3 OH2 2594 1.848 3.909 0.162 0.0624 -0.1494 -0.6308 784TIP3 H1 2595 1.843 4.004 0.155 0.7500 -0.1785 -1.6178 784TIP3 H2 2596 1.937 3.887 0.136 0.0464 -1.0381 0.0047 785TIP3 OH2 2597 2.363 1.335 0.399 0.7138 -0.1107 -0.2817 785TIP3 H1 2598 2.433 1.276 0.429 -0.4687 -0.9234 1.0108 785TIP3 H2 2599 2.376 1.342 0.305 0.1505 -3.5262 -0.7392 786TIP3 OH2 2600 0.511 1.912 0.327 0.3862 -0.5076 0.1689 786TIP3 H1 2601 0.503 1.864 0.410 0.1281 -0.1118 0.3753 786TIP3 H2 2602 0.474 1.853 0.261 0.4573 -0.7631 0.3552 787TIP3 OH2 2603 0.514 0.400 1.483 -0.0063 -0.1644 -0.5113 787TIP3 H1 2604 0.581 0.467 1.474 -0.7574 0.5195 -1.2463 787TIP3 H2 2605 0.509 0.359 1.397 0.3718 -1.0955 -0.0959 788TIP3 OH2 2606 1.370 0.404 2.624 0.6298 0.1452 0.1589 788TIP3 H1 2607 1.412 0.480 2.584 1.7070 -0.7638 -0.4778 788TIP3 H2 2608 1.425 0.330 2.600 -1.4503 -1.1461 -0.9466 789TIP3 OH2 2609 4.431 3.760 3.764 0.1962 0.2395 -0.0326 789TIP3 H1 2610 4.454 3.668 3.750 -1.3855 0.0479 -1.8445 789TIP3 H2 2611 4.379 3.760 3.844 -0.5023 -0.6040 -0.4687 790TIP3 OH2 2612 1.950 4.137 0.468 -0.3373 -0.1942 0.3867 790TIP3 H1 2613 1.971 4.054 0.426 0.1508 -0.8155 1.7967 790TIP3 H2 2614 1.854 4.140 0.468 -0.3884 0.5256 -2.0220 791TIP3 OH2 2615 3.641 2.711 1.824 -0.1197 0.0240 0.4838 791TIP3 H1 2616 3.614 2.771 1.754 -1.3324 -2.4169 -1.2931 791TIP3 H2 2617 3.602 2.747 1.903 -0.3184 1.8621 -0.4027 792TIP3 OH2 2618 2.858 3.257 2.131 0.2677 -0.3254 0.0811 792TIP3 H1 2619 2.893 3.207 2.057 -0.4447 -0.0303 -0.4714 792TIP3 H2 2620 2.925 3.322 2.151 0.8503 -0.9796 0.2772 793TIP3 OH2 2621 4.608 3.827 4.826 -0.6053 -0.0735 -0.3129 793TIP3 H1 2622 4.641 3.813 0.076 -2.6277 2.1016 0.8892 793TIP3 H2 2623 4.593 3.739 4.791 -2.1233 -0.9981 2.4494 794TIP3 OH2 2624 0.300 2.681 1.570 -0.1078 0.5176 0.6581 794TIP3 H1 2625 0.230 2.650 1.513 0.0848 0.4054 0.4820 794TIP3 H2 2626 0.380 2.661 1.523 0.0591 0.2921 1.0360 795TIP3 OH2 2627 3.429 0.526 2.418 0.2938 0.6172 -0.0564 795TIP3 H1 2628 3.515 0.560 2.443 -0.0233 0.0433 1.9810 795TIP3 H2 2629 3.421 0.546 2.324 2.0352 1.9485 0.0390 796TIP3 OH2 2630 0.365 0.705 2.121 0.2271 0.0454 -0.2213 796TIP3 H1 2631 0.430 0.635 2.112 1.1320 0.8072 0.2566 796TIP3 H2 2632 0.396 0.757 2.196 -2.6871 -1.4692 2.2613 797TIP3 OH2 2633 1.054 0.582 4.243 0.0523 0.7026 0.4611 797TIP3 H1 2634 1.125 0.522 4.222 -0.0660 0.4410 0.7966 797TIP3 H2 2635 1.020 0.551 4.327 0.3151 1.5359 0.8878 798TIP3 OH2 2636 3.355 0.439 3.109 -0.1295 -0.7546 0.0078 798TIP3 H1 2637 3.340 0.509 3.172 -0.6757 0.0267 -0.9497 798TIP3 H2 2638 3.446 0.451 3.081 -0.7549 0.8493 -1.5810 799TIP3 OH2 2639 0.169 0.945 1.318 -0.0116 0.0936 -0.2106 799TIP3 H1 2640 0.098 0.919 1.376 0.4760 0.3326 0.5119 799TIP3 H2 2641 0.153 0.896 1.237 0.4298 -1.8547 0.8084 800TIP3 OH2 2642 2.806 0.635 0.582 0.0668 0.2247 -0.1886 800TIP3 H1 2643 2.713 0.617 0.592 0.1757 0.3604 1.4038 800TIP3 H2 2644 2.849 0.563 0.630 0.8015 -0.0750 -1.2702 801TIP3 OH2 2645 0.379 1.841 4.824 -0.6082 -0.0636 0.4059 801TIP3 H1 2646 0.291 1.814 0.010 -0.6673 1.2245 1.8140 801TIP3 H2 2647 0.369 1.934 4.800 -0.0321 -0.5334 -1.8534 802TIP3 OH2 2648 2.912 4.754 4.027 0.3675 0.1683 -0.1951 802TIP3 H1 2649 2.937 4.754 3.935 2.6496 1.4721 0.3739 802TIP3 H2 2650 2.961 4.681 4.065 1.2809 1.0697 0.4067 803TIP3 OH2 2651 0.392 1.118 4.484 0.0344 -0.0826 -0.4548 803TIP3 H1 2652 0.355 1.165 4.409 0.5768 1.1622 0.0166 803TIP3 H2 2653 0.469 1.074 4.448 -0.4362 -0.5610 -0.8935 804TIP3 OH2 2654 2.397 0.953 4.339 0.1346 -0.3783 0.4866 804TIP3 H1 2655 2.410 0.943 4.433 2.2720 -0.7425 0.2161 804TIP3 H2 2656 2.314 0.908 4.321 0.0405 -0.9152 2.0873 805TIP3 OH2 2657 4.608 0.216 4.810 -0.0066 0.1627 0.3057 805TIP3 H1 2658 4.603 0.288 4.747 -1.0578 1.0121 1.3028 805TIP3 H2 2659 4.571 0.253 0.052 -1.6426 -1.8352 0.5412 806TIP3 OH2 2660 1.829 0.175 1.849 -0.3895 0.0163 -0.1178 806TIP3 H1 2661 1.794 0.256 1.887 1.2327 0.2273 1.0505 806TIP3 H2 2662 1.847 0.119 1.925 1.3607 -0.2353 -0.6797 807TIP3 OH2 2663 2.546 2.607 2.532 0.1383 0.1654 -0.3131 807TIP3 H1 2664 2.640 2.620 2.515 0.2743 2.2865 1.5734 807TIP3 H2 2665 2.508 2.694 2.519 -1.8639 -0.9059 -2.3311 808TIP3 OH2 2666 4.387 3.933 1.900 -0.0585 -0.0914 0.1123 808TIP3 H1 2667 4.354 4.020 1.922 0.7297 0.7996 -1.9270 808TIP3 H2 2668 4.454 3.950 1.833 0.4756 -2.2389 0.0485 809TIP3 OH2 2669 1.397 1.198 1.399 0.0426 0.0743 0.0379 809TIP3 H1 2670 1.487 1.186 1.368 -0.0147 -0.8728 0.2116 809TIP3 H2 2671 1.367 1.276 1.352 0.2786 -0.7597 -1.6003 810TIP3 OH2 2672 4.065 0.557 0.589 0.0578 -0.1423 0.0325 810TIP3 H1 2673 4.067 0.639 0.638 -1.1046 -1.2822 2.1411 810TIP3 H2 2674 4.064 0.488 0.656 -1.8525 -1.8105 -1.5434 811TIP3 OH2 2675 3.165 1.791 3.806 0.2202 -0.1435 0.1619 811TIP3 H1 2676 3.218 1.869 3.821 -0.0971 -0.1285 1.3479 811TIP3 H2 2677 3.144 1.792 3.713 2.5804 -0.3347 -0.4185 812TIP3 OH2 2678 1.650 2.322 3.051 -0.0527 0.3710 0.7480 812TIP3 H1 2679 1.633 2.263 2.977 0.1122 1.5081 -0.2336 812TIP3 H2 2680 1.706 2.272 3.110 -0.7315 -0.7963 0.4299 813TIP3 OH2 2681 2.931 1.309 4.453 0.2600 0.3047 -0.0270 813TIP3 H1 2682 2.905 1.379 4.394 -0.3796 0.8038 0.8345 813TIP3 H2 2683 2.969 1.243 4.396 -1.1037 0.4107 -1.1135 814TIP3 OH2 2684 1.349 0.175 3.305 -0.5284 0.2225 0.3907 814TIP3 H1 2685 1.353 0.228 3.385 -1.2212 -0.0898 0.6410 814TIP3 H2 2686 1.256 0.170 3.284 -0.3512 0.2954 -0.4393 815TIP3 OH2 2687 1.818 3.510 1.863 0.0021 -0.4071 0.0399 815TIP3 H1 2688 1.901 3.465 1.880 0.2849 0.6949 1.8166 815TIP3 H2 2689 1.843 3.602 1.850 -0.8215 -0.2872 -0.8683 816TIP3 OH2 2690 3.551 1.519 1.516 0.2135 -0.2108 0.2702 816TIP3 H1 2691 3.549 1.484 1.427 -1.3728 -0.1206 0.2513 816TIP3 H2 2692 3.540 1.443 1.572 1.7717 -0.3460 0.4528 817TIP3 OH2 2693 1.408 0.082 1.183 -0.9602 0.7064 0.0312 817TIP3 H1 2694 1.373 0.052 1.099 0.8040 -0.7984 -0.2250 817TIP3 H2 2695 1.471 0.150 1.159 1.0603 -1.1166 -0.1207 818TIP3 OH2 2696 2.242 0.397 3.157 0.1909 -0.0569 -0.3984 818TIP3 H1 2697 2.282 0.330 3.102 -0.0939 0.9478 -1.8855 818TIP3 H2 2698 2.214 0.350 3.235 2.0516 -1.2281 -0.3864 819TIP3 OH2 2699 2.032 1.300 4.246 0.2738 0.2837 -0.1592 819TIP3 H1 2700 1.956 1.245 4.263 0.2831 -0.1276 -1.3262 819TIP3 H2 2701 2.097 1.240 4.210 0.2438 1.0625 -1.5779 820TIP3 OH2 2702 0.215 0.281 2.183 -0.6802 0.3122 0.2826 820TIP3 H1 2703 0.271 0.298 2.108 -2.8174 1.9398 -1.0727 820TIP3 H2 2704 0.276 0.263 2.255 1.4477 -1.5954 -1.8263 821TIP3 OH2 2705 3.008 0.586 4.271 -0.3011 0.7361 0.5843 821TIP3 H1 2706 2.951 0.662 4.259 1.3373 2.0347 0.7654 821TIP3 H2 2707 3.083 0.603 4.214 -0.7767 -1.7413 -0.9409 822TIP3 OH2 2708 3.606 0.803 3.085 -0.4604 -0.0692 0.1413 822TIP3 H1 2709 3.613 0.845 3.000 0.4468 -0.5474 -0.0280 822TIP3 H2 2710 3.559 0.721 3.068 1.9462 -1.4262 -0.3879 823TIP3 OH2 2711 0.392 1.016 0.224 0.4376 -0.0488 -0.2215 823TIP3 H1 2712 0.359 1.083 0.164 -0.3312 -0.5821 -0.4004 823TIP3 H2 2713 0.403 0.938 0.169 -1.1982 -0.8291 0.4981 824TIP3 OH2 2714 1.338 3.990 0.692 -0.4788 0.1459 0.4923 824TIP3 H1 2715 1.346 3.929 0.618 -1.5466 0.3340 0.1948 824TIP3 H2 2716 1.407 4.054 0.678 0.5762 -0.8940 0.7283 825TIP3 OH2 2717 0.988 3.311 0.137 -0.1703 -0.2938 0.6394 825TIP3 H1 2718 0.904 3.276 0.168 -0.3588 1.4439 2.3175 825TIP3 H2 2719 1.006 3.262 0.057 -2.4019 -1.2546 0.6277 826TIP3 OH2 2720 4.324 4.456 2.263 0.0932 0.0815 0.4198 826TIP3 H1 2721 4.375 4.423 2.337 -0.3295 1.4971 1.3881 826TIP3 H2 2722 4.250 4.396 2.257 1.0347 -1.0694 -0.0006 827TIP3 OH2 2723 4.509 4.274 3.666 -0.2448 -0.3938 0.5207 827TIP3 H1 2724 4.453 4.328 3.723 -1.2905 1.1848 -1.8340 827TIP3 H2 2725 4.597 4.312 3.677 -0.1271 -1.0469 2.1004 828TIP3 OH2 2726 0.377 0.599 4.096 0.7511 0.9024 -0.1397 828TIP3 H1 2727 0.427 0.662 4.149 0.4818 -0.4908 1.8758 828TIP3 H2 2728 0.309 0.652 4.055 2.1937 2.3697 -0.7491 829TIP3 OH2 2729 0.997 1.349 0.317 -0.2534 0.7143 0.4179 829TIP3 H1 2730 1.034 1.326 0.231 -0.4166 1.3154 0.1811 829TIP3 H2 2731 0.962 1.437 0.305 -1.7532 0.1651 0.6491 830TIP3 OH2 2732 0.199 2.849 0.735 0.0001 -0.3696 -0.2417 830TIP3 H1 2733 0.124 2.909 0.735 -0.4764 -0.9197 1.1495 830TIP3 H2 2734 0.175 2.780 0.673 0.0849 0.3017 -1.0385 831TIP3 OH2 2735 1.831 2.013 1.837 -0.0648 0.4034 -0.2615 831TIP3 H1 2736 1.793 1.998 1.750 1.6854 -0.6707 -0.8920 831TIP3 H2 2737 1.778 1.959 1.895 1.2347 -2.1630 -1.3246 832TIP3 OH2 2738 0.949 3.642 3.843 0.0072 0.5242 0.0827 832TIP3 H1 2739 0.978 3.726 3.878 0.1023 0.7831 -0.5997 832TIP3 H2 2740 0.976 3.578 3.909 1.2934 0.8571 -0.0935 833TIP3 OH2 2741 0.606 1.508 3.773 0.3825 -0.6844 0.1291 833TIP3 H1 2742 0.515 1.496 3.802 -0.0257 0.7426 -0.4345 833TIP3 H2 2743 0.622 1.436 3.713 -0.2332 -1.2046 0.5751 834TIP3 OH2 2744 2.865 4.235 3.238 -0.7799 0.3213 0.6097 834TIP3 H1 2745 2.816 4.308 3.276 -0.2288 0.9695 0.1108 834TIP3 H2 2746 2.835 4.158 3.286 -2.9719 0.5523 -0.2857 835TIP3 OH2 2747 1.444 1.766 0.480 0.6418 -0.0189 0.2594 835TIP3 H1 2748 1.522 1.765 0.425 0.4208 1.2950 -0.1123 835TIP3 H2 2749 1.372 1.749 0.420 0.4355 1.0622 0.1760 836TIP3 OH2 2750 2.763 1.493 2.347 0.2225 -0.2134 0.1744 836TIP3 H1 2751 2.775 1.398 2.342 -0.8708 -0.3134 -3.5410 836TIP3 H2 2752 2.851 1.528 2.336 0.5097 -0.8075 0.5294 837TIP3 OH2 2753 3.335 0.080 0.615 0.2038 -0.0180 -0.5510 837TIP3 H1 2754 3.255 0.070 0.666 -0.4488 -0.2653 -1.6014 837TIP3 H2 2755 3.339 0.174 0.595 0.1176 -0.0224 -0.5897 838TIP3 OH2 2756 2.195 3.520 2.600 -0.6567 0.5538 -0.1800 838TIP3 H1 2757 2.289 3.503 2.610 -0.5321 0.8065 -0.9036 838TIP3 H2 2758 2.173 3.573 2.676 -0.3431 -0.0075 0.3149 839TIP3 OH2 2759 3.388 2.896 3.157 -0.1716 -0.3396 -0.4799 839TIP3 H1 2760 3.342 2.917 3.239 0.5848 0.5660 -0.2705 839TIP3 H2 2761 3.381 2.801 3.149 -1.4546 -0.2927 -0.0864 840TIP3 OH2 2762 3.463 3.860 4.788 0.6717 -0.6120 0.1146 840TIP3 H1 2763 3.520 3.884 0.022 0.2110 -2.7206 1.2635 840TIP3 H2 2764 3.382 3.909 4.804 1.1701 0.2724 0.0119 841TIP3 OH2 2765 1.599 1.451 3.183 -0.4819 0.2878 -0.1592 841TIP3 H1 2766 1.678 1.410 3.219 -0.4996 0.7550 0.4085 841TIP3 H2 2767 1.621 1.467 3.091 -0.2078 -0.3228 -0.2044 842TIP3 OH2 2768 1.431 0.120 2.741 -0.5183 0.0947 0.2841 842TIP3 H1 2769 1.345 0.124 2.698 -0.0192 -3.3037 -1.3905 842TIP3 H2 2770 1.432 0.034 2.784 1.4870 0.7351 1.6377 843TIP3 OH2 2771 0.930 1.751 1.514 0.7990 -0.0354 -0.2611 843TIP3 H1 2772 0.978 1.782 1.438 0.3282 0.8573 -0.2054 843TIP3 H2 2773 0.927 1.826 1.573 -3.9453 1.4241 -1.8462 844TIP3 OH2 2774 0.731 2.112 3.547 -0.0144 0.0706 0.3241 844TIP3 H1 2775 0.811 2.076 3.586 0.1847 -0.2754 -0.3759 844TIP3 H2 2776 0.708 2.187 3.602 -0.8963 -1.5789 2.3276 845TIP3 OH2 2777 0.465 3.250 2.086 -0.1417 0.5375 -0.4037 845TIP3 H1 2778 0.527 3.319 2.109 -1.0736 1.4981 -0.6602 845TIP3 H2 2779 0.491 3.175 2.138 0.3406 1.3699 0.5790 846TIP3 OH2 2780 3.259 4.308 3.629 -1.0793 0.0519 -0.2691 846TIP3 H1 2781 3.277 4.269 3.715 0.0574 1.9059 0.3922 846TIP3 H2 2782 3.291 4.398 3.637 -0.1501 0.0172 -2.9121 847TIP3 OH2 2783 3.666 2.119 4.724 0.0676 0.3932 -0.2727 847TIP3 H1 2784 3.575 2.140 4.741 0.3551 0.7508 0.8826 847TIP3 H2 2785 3.681 2.034 4.765 0.6091 0.9907 0.8228 848TIP3 OH2 2786 2.376 4.236 0.811 0.4577 0.5829 -0.3975 848TIP3 H1 2787 2.467 4.264 0.827 1.1702 -0.4156 -2.3683 848TIP3 H2 2788 2.382 4.175 0.738 -1.4298 -2.2114 1.6051 849TIP3 OH2 2789 0.618 1.372 4.669 0.0158 0.4741 -0.8212 849TIP3 H1 2790 0.562 1.412 4.603 -1.1144 0.0178 -0.1636 849TIP3 H2 2791 0.664 1.446 4.710 -0.9853 0.9831 -0.5812 850TIP3 OH2 2792 2.292 4.233 2.152 0.1628 -0.3094 -0.4953 850TIP3 H1 2793 2.282 4.187 2.235 2.7980 0.5344 0.4091 850TIP3 H2 2794 2.230 4.305 2.157 -1.7698 -1.8894 -0.5778 851TIP3 OH2 2795 3.650 4.602 0.339 -0.3046 -0.1134 0.4060 851TIP3 H1 2796 3.600 4.661 0.281 -1.1101 -0.2116 0.9749 851TIP3 H2 2797 3.741 4.620 0.318 -0.5748 -0.1501 -0.8989 852TIP3 OH2 2798 3.389 2.462 4.335 0.0046 0.7013 0.0728 852TIP3 H1 2799 3.440 2.503 4.405 -1.7469 2.7582 0.2756 852TIP3 H2 2800 3.334 2.398 4.379 1.6249 -0.8009 -0.0114 853TIP3 OH2 2801 0.310 0.339 0.549 0.0981 0.4198 -0.9813 853TIP3 H1 2802 0.399 0.352 0.514 0.0256 0.3698 -1.1892 853TIP3 H2 2803 0.258 0.408 0.507 -0.5898 -1.3319 -3.1925 854TIP3 OH2 2804 0.088 1.400 4.820 0.3663 0.2555 0.0881 854TIP3 H1 2805 4.831 1.401 4.810 0.3417 -0.2177 0.2034 854TIP3 H2 2806 0.119 1.342 4.751 0.4096 -0.9788 1.1020 855TIP3 OH2 2807 2.114 3.953 0.047 -0.0324 -0.0024 0.1482 855TIP3 H1 2808 2.208 3.965 0.060 -0.2924 3.9975 -0.3067 855TIP3 H2 2809 2.104 3.944 4.791 -0.1505 0.9315 0.0614 856TIP3 OH2 2810 1.177 3.469 4.302 0.0252 0.0818 0.0324 856TIP3 H1 2811 1.251 3.439 4.249 -0.7400 0.5275 -1.3264 856TIP3 H2 2812 1.204 3.450 4.392 2.1747 1.0284 -0.3291 857TIP3 OH2 2813 3.137 2.065 1.972 -0.2911 0.0085 0.6078 857TIP3 H1 2814 3.203 2.001 1.945 -0.2748 0.3670 -0.2144 857TIP3 H2 2815 3.124 2.120 1.896 0.0759 1.3181 1.4578 858TIP3 OH2 2816 3.457 1.374 4.287 0.0097 0.0317 0.2725 858TIP3 H1 2817 3.364 1.365 4.305 0.1441 -1.8118 0.2473 858TIP3 H2 2818 3.500 1.323 4.356 0.8977 -0.8011 -0.8582 859TIP3 OH2 2819 0.272 1.521 1.749 0.4651 0.3274 0.2833 859TIP3 H1 2820 0.325 1.599 1.763 -0.6219 1.2618 -0.5619 859TIP3 H2 2821 0.182 1.549 1.765 0.0279 -0.6969 -0.2357 860TIP3 OH2 2822 4.326 4.071 2.200 -0.2317 -0.2733 -0.5778 860TIP3 H1 2823 4.387 4.098 2.270 -0.4052 1.0770 -0.9094 860TIP3 H2 2824 4.273 4.002 2.240 0.2904 -0.1785 0.3217 861TIP3 OH2 2825 0.325 2.360 1.506 -0.4476 0.1949 0.1734 861TIP3 H1 2826 0.299 2.276 1.470 1.4480 0.1464 -1.2211 861TIP3 H2 2827 0.251 2.418 1.489 -0.8955 -0.6563 -0.8501 862TIP3 OH2 2828 2.695 0.089 3.108 -0.4713 -0.1440 -0.7574 862TIP3 H1 2829 2.736 0.019 3.058 3.6408 0.4846 1.2621 862TIP3 H2 2830 2.737 0.169 3.076 -2.5282 1.0468 -0.6555 863TIP3 OH2 2831 2.347 1.304 1.037 -0.1711 0.0601 -0.0055 863TIP3 H1 2832 2.426 1.262 1.003 -0.1235 0.2899 -0.1799 863TIP3 H2 2833 2.376 1.389 1.069 -0.6039 0.8013 -1.5061 864TIP3 OH2 2834 1.070 2.665 0.836 0.2987 0.4913 0.1556 864TIP3 H1 2835 1.054 2.633 0.747 1.6133 -0.5628 0.2835 864TIP3 H2 2836 0.996 2.724 0.853 -0.5067 -0.0576 -1.2564 865TIP3 OH2 2837 0.793 2.330 4.476 -0.4233 0.3425 -0.3481 865TIP3 H1 2838 0.727 2.355 4.410 -0.5500 1.7056 0.2675 865TIP3 H2 2839 0.796 2.235 4.471 -0.7624 0.3855 -2.0076 866TIP3 OH2 2840 2.113 0.928 4.445 0.4352 0.1166 0.0646 866TIP3 H1 2841 2.021 0.926 4.420 0.1519 -0.4269 1.1011 866TIP3 H2 2842 2.112 0.934 4.541 1.4794 0.7960 0.0524 867TIP3 OH2 2843 2.555 0.898 0.346 0.4760 -0.2593 -0.2226 867TIP3 H1 2844 2.470 0.859 0.365 0.8885 -1.2319 -0.2982 867TIP3 H2 2845 2.594 0.913 0.431 1.5526 -2.8756 -0.1591 868TIP3 OH2 2846 4.518 2.065 1.987 0.0907 -0.3126 -0.1523 868TIP3 H1 2847 4.537 2.074 2.080 2.5826 2.0105 -0.7543 868TIP3 H2 2848 4.603 2.076 1.943 -0.9898 -1.3162 -2.7157 869TIP3 OH2 2849 3.897 4.524 2.955 -0.2631 0.3355 0.0169 869TIP3 H1 2850 3.931 4.612 2.972 -1.6468 1.1731 -1.3079 869TIP3 H2 2851 3.883 4.522 2.861 -1.0581 -1.0284 0.1453 870TIP3 OH2 2852 3.563 3.550 1.667 0.5364 0.3677 0.6947 870TIP3 H1 2853 3.627 3.561 1.597 0.3768 0.6137 0.5816 870TIP3 H2 2854 3.488 3.508 1.625 -0.0180 1.5541 0.4312 871TIP3 OH2 2855 2.090 2.004 4.019 0.0731 -0.5050 -0.2287 871TIP3 H1 2856 2.137 1.978 3.940 -1.0884 -1.2250 -0.7063 871TIP3 H2 2857 2.001 2.022 3.989 0.0122 0.7864 0.6618 872TIP3 OH2 2858 0.297 2.052 0.590 -0.2378 -0.1250 -0.0479 872TIP3 H1 2859 0.264 2.028 0.503 -1.6700 -0.5695 0.6055 872TIP3 H2 2860 0.358 1.981 0.612 -1.2531 -0.9890 0.0646 873TIP3 OH2 2861 3.350 3.906 0.477 -0.1465 0.0310 0.1383 873TIP3 H1 2862 3.375 3.996 0.501 -0.7879 0.2228 0.0969 873TIP3 H2 2863 3.401 3.851 0.536 -0.7988 0.4664 1.1359 874TIP3 OH2 2864 4.618 2.779 3.591 -0.1397 0.0354 -0.0741 874TIP3 H1 2865 4.599 2.839 3.519 -0.9427 -0.5653 -0.3882 874TIP3 H2 2866 4.698 2.734 3.565 -0.2006 0.1138 -0.3971 875TIP3 OH2 2867 4.116 1.979 1.078 0.2890 0.1817 0.2211 875TIP3 H1 2868 4.132 1.906 1.138 0.4254 -0.3359 -0.4410 875TIP3 H2 2869 4.204 2.008 1.052 0.2261 0.1868 0.0125 876TIP3 OH2 2870 3.163 1.497 2.988 0.3223 -0.1796 -0.0178 876TIP3 H1 2871 3.146 1.534 3.075 0.0811 0.3849 -0.2962 876TIP3 H2 2872 3.220 1.422 3.004 2.5782 1.5333 0.3974 877TIP3 OH2 2873 1.060 3.664 2.455 -0.6744 0.3010 -0.5043 877TIP3 H1 2874 1.087 3.681 2.545 -2.6523 1.1135 0.0055 877TIP3 H2 2875 1.076 3.747 2.409 -0.4660 0.1666 -0.6711 878TIP3 OH2 2876 3.071 4.283 0.482 0.1786 -0.1799 -0.1693 878TIP3 H1 2877 3.138 4.226 0.443 0.0169 -0.5518 0.0867 878TIP3 H2 2878 3.115 4.368 0.491 0.7416 -0.5134 0.3332 879TIP3 OH2 2879 3.860 3.839 0.722 0.3607 0.6065 -0.1999 879TIP3 H1 2880 3.804 3.913 0.699 0.0401 0.5828 0.4644 879TIP3 H2 2881 3.946 3.862 0.688 1.1339 2.9251 2.9168 880TIP3 OH2 2882 0.432 3.217 3.657 -0.5125 0.1214 -0.5106 880TIP3 H1 2883 0.514 3.170 3.672 -0.4188 0.0303 -1.2450 880TIP3 H2 2884 0.457 3.309 3.651 -0.4012 0.0594 -1.1008 881TIP3 OH2 2885 4.275 0.503 4.698 -0.4369 0.1141 0.2907 881TIP3 H1 2886 4.227 0.555 4.763 -1.7326 -1.3709 0.5604 881TIP3 H2 2887 4.264 0.413 4.725 1.2098 -0.3978 -0.5630 882TIP3 OH2 2888 3.792 2.215 2.144 -0.2337 -0.0038 -0.1244 882TIP3 H1 2889 3.830 2.240 2.060 0.9062 -0.9029 0.1085 882TIP3 H2 2890 3.864 2.224 2.207 -1.0871 0.7396 0.7903 883TIP3 OH2 2891 0.048 4.576 0.208 -0.4927 -0.5712 0.1361 883TIP3 H1 2892 0.100 4.652 0.232 -0.4463 -0.2682 -0.8998 883TIP3 H2 2893 0.102 4.501 0.233 0.2187 -0.2627 -0.4314 884TIP3 OH2 2894 3.583 3.622 2.605 0.8923 0.8055 -0.1296 884TIP3 H1 2895 3.580 3.665 2.520 -2.0936 1.0869 -0.0123 884TIP3 H2 2896 3.523 3.672 2.660 0.6751 -0.9131 1.3206 885TIP3 OH2 2897 0.907 2.551 2.756 -0.2279 0.1661 -0.0152 885TIP3 H1 2898 0.885 2.460 2.778 -1.4829 0.6753 1.0019 885TIP3 H2 2899 0.972 2.576 2.821 1.1470 -0.3825 -1.1220 886TIP3 OH2 2900 0.947 2.066 0.511 0.3011 0.5038 -0.2978 886TIP3 H1 2901 1.018 2.130 0.518 -0.1907 0.9413 1.1506 886TIP3 H2 2902 0.876 2.113 0.467 0.2895 0.6484 -0.1277 887TIP3 OH2 2903 3.830 1.121 3.607 -0.0722 -0.7806 -0.1577 887TIP3 H1 2904 3.764 1.098 3.673 -1.7341 -0.5663 -1.6673 887TIP3 H2 2905 3.889 1.045 3.604 -0.1414 -0.9181 1.3237 888TIP3 OH2 2906 4.336 0.885 2.657 0.7680 0.5731 0.7152 888TIP3 H1 2907 4.309 0.944 2.728 -0.9969 0.4705 0.1598 888TIP3 H2 2908 4.415 0.843 2.691 0.3607 1.0386 2.3560 889TIP3 OH2 2909 4.732 0.085 3.947 0.2969 0.6518 -0.2298 889TIP3 H1 2910 4.725 0.151 3.878 -1.0446 -1.6873 -2.4921 889TIP3 H2 2911 4.827 0.072 3.958 0.5413 1.7293 -0.9414 890TIP3 OH2 2912 3.939 4.757 1.327 0.0276 -0.1496 -0.2653 890TIP3 H1 2913 3.944 0.006 1.364 1.1575 -0.8994 1.4936 890TIP3 H2 2914 3.901 4.770 1.240 -1.9106 1.8013 0.7731 891TIP3 OH2 2915 1.476 1.921 4.225 0.3298 -0.4755 0.2297 891TIP3 H1 2916 1.445 1.961 4.144 -1.6418 -2.6057 -0.2074 891TIP3 H2 2917 1.402 1.930 4.285 1.1007 -0.4833 1.1980 892TIP3 OH2 2918 3.206 2.928 3.335 0.2481 -0.1917 -0.3271 892TIP3 H1 2919 3.221 2.961 3.424 -1.6978 1.2356 -0.4961 892TIP3 H2 2920 3.116 2.897 3.336 1.0101 -2.7052 -1.1021 893TIP3 OH2 2921 2.259 3.965 3.318 1.3657 0.4155 0.7598 893TIP3 H1 2922 2.283 4.058 3.328 -0.1296 1.2408 -2.0883 893TIP3 H2 2923 2.207 3.945 3.395 -0.5505 2.8295 0.2221 894TIP3 OH2 2924 0.945 1.610 0.566 -0.0413 -0.6475 -0.1976 894TIP3 H1 2925 0.964 1.519 0.591 -0.1218 -0.0548 2.3493 894TIP3 H2 2926 1.027 1.657 0.583 -0.4979 0.0331 0.1734 895TIP3 OH2 2927 4.491 4.604 2.477 -0.3926 0.2760 -0.0324 895TIP3 H1 2928 4.508 4.511 2.494 0.1931 0.2168 -0.9295 895TIP3 H2 2929 4.406 4.605 2.432 -0.8490 0.2592 0.8035 896TIP3 OH2 2930 1.727 1.519 2.314 0.4207 -0.2401 -0.1992 896TIP3 H1 2931 1.696 1.450 2.256 1.6557 -0.1126 -1.0594 896TIP3 H2 2932 1.789 1.568 2.261 0.5453 0.7280 0.8160 897TIP3 OH2 2933 3.894 1.374 3.626 -0.2986 -0.0782 0.4011 897TIP3 H1 2934 3.859 1.286 3.610 -0.5201 -0.1536 1.2724 897TIP3 H2 2935 3.892 1.416 3.540 0.8266 -1.2738 -0.2502 898TIP3 OH2 2936 3.579 1.765 2.066 0.3848 0.2275 0.8128 898TIP3 H1 2937 3.518 1.791 2.136 0.4938 0.9067 0.6660 898TIP3 H2 2938 3.612 1.848 2.032 -1.0557 -0.0014 -1.2951 899TIP3 OH2 2939 3.005 2.132 0.560 -0.5820 0.0046 0.8908 899TIP3 H1 2940 3.027 2.106 0.650 0.2394 -0.6557 0.5115 899TIP3 H2 2941 3.077 2.189 0.534 -1.5164 1.3507 1.1148 900TIP3 OH2 2942 2.397 2.290 3.781 0.0475 0.0316 0.2639 900TIP3 H1 2943 2.383 2.198 3.758 -2.4243 0.6931 -1.1814 900TIP3 H2 2944 2.487 2.308 3.753 0.0536 -1.5499 -0.8656 901TIP3 OH2 2945 1.431 0.862 0.504 0.2232 -0.9475 -0.0730 901TIP3 H1 2946 1.348 0.816 0.518 -0.9986 0.9403 -0.7343 901TIP3 H2 2947 1.435 0.926 0.576 1.2670 -1.2102 0.1174 902TIP3 OH2 2948 2.478 4.677 0.112 0.2248 -0.5735 -0.1243 902TIP3 H1 2949 2.513 4.668 0.200 1.5126 0.7937 -0.4649 902TIP3 H2 2950 2.484 4.589 0.075 3.0321 -0.5034 -0.0278 903TIP3 OH2 2951 1.028 0.151 1.418 -0.2982 -0.0459 -0.4399 903TIP3 H1 2952 0.951 0.098 1.438 -0.0557 0.0934 0.9486 903TIP3 H2 2953 1.101 0.090 1.420 -0.3914 -0.2940 -2.3434 904TIP3 OH2 2954 2.505 4.627 4.093 0.1242 -0.4555 -0.2252 904TIP3 H1 2955 2.583 4.574 4.078 0.4568 -0.0228 -0.0575 904TIP3 H2 2956 2.532 4.690 4.160 -0.4605 -0.4967 0.0587 905TIP3 OH2 2957 3.162 3.649 0.100 -0.5857 0.0801 -0.0999 905TIP3 H1 2958 3.241 3.595 0.094 0.4634 1.5492 0.2142 905TIP3 H2 2959 3.136 3.663 0.008 -0.4444 -0.3273 -0.2064 906TIP3 OH2 2960 2.045 3.714 2.369 -0.0342 -0.4511 0.2078 906TIP3 H1 2961 1.983 3.786 2.360 -0.3882 -0.7763 0.0413 906TIP3 H2 2962 2.011 3.661 2.441 1.7459 1.0763 2.3319 907TIP3 OH2 2963 3.054 3.302 2.902 0.0895 0.3028 0.2237 907TIP3 H1 2964 2.990 3.254 2.850 2.0044 -0.2922 -1.7785 907TIP3 H2 2965 3.079 3.241 2.972 -0.2187 -0.1754 -0.0770 908TIP3 OH2 2966 2.147 2.147 2.148 -0.1209 0.3735 0.7431 908TIP3 H1 2967 2.090 2.138 2.073 -3.4198 -1.8907 3.2187 908TIP3 H2 2968 2.113 2.222 2.196 0.8860 0.7783 0.8576 909TIP3 OH2 2969 0.517 3.608 1.546 -0.4900 0.7683 -0.0051 909TIP3 H1 2970 0.422 3.606 1.533 -0.4838 2.4980 -0.5684 909TIP3 H2 2971 0.529 3.612 1.641 -0.8010 -3.3213 0.3821 910TIP3 OH2 2972 1.716 1.278 2.144 0.0992 -0.0242 -0.6313 910TIP3 H1 2973 1.731 1.256 2.052 1.2134 0.7543 -0.6611 910TIP3 H2 2974 1.638 1.333 2.142 0.2022 0.1153 -1.1395 911TIP3 OH2 2975 3.789 0.856 0.204 -0.3383 0.3746 0.6528 911TIP3 H1 2976 3.739 0.775 0.205 -0.3805 0.4004 0.6365 911TIP3 H2 2977 3.880 0.828 0.210 -0.3165 0.2945 0.0134 912TIP3 OH2 2978 3.141 0.734 3.171 0.1765 -0.3165 -0.5423 912TIP3 H1 2979 3.066 0.709 3.225 0.2628 0.7143 0.0941 912TIP3 H2 2980 3.117 0.709 3.082 -0.5720 -0.7363 -0.2273 913TIP3 OH2 2981 1.999 1.894 3.076 -0.5041 0.1326 0.1528 913TIP3 H1 2982 2.092 1.889 3.097 -0.7775 1.7737 2.0263 913TIP3 H2 2983 1.996 1.892 2.980 1.4464 -0.0144 0.0578 914TIP3 OH2 2984 1.888 2.576 4.147 0.0324 -0.0473 0.5495 914TIP3 H1 2985 1.830 2.625 4.089 -0.3588 -0.7010 0.3703 914TIP3 H2 2986 1.938 2.643 4.194 1.6045 0.5297 -1.7661 915TIP3 OH2 2987 1.380 0.539 1.813 0.1612 0.1846 -0.4720 915TIP3 H1 2988 1.300 0.488 1.804 0.2504 0.0840 -0.7308 915TIP3 H2 2989 1.399 0.568 1.724 -0.3055 1.3230 -0.2087 916TIP3 OH2 2990 2.111 2.400 0.664 0.8641 -0.2974 -0.0958 916TIP3 H1 2991 2.165 2.382 0.741 -0.8837 0.2942 1.3423 916TIP3 H2 2992 2.062 2.319 0.650 1.0612 -0.3492 -0.5100 917TIP3 OH2 2993 1.058 3.598 1.038 0.5312 0.4799 0.5802 917TIP3 H1 2994 1.053 3.526 0.974 1.3386 1.6097 -0.8282 917TIP3 H2 2995 1.119 3.566 1.105 0.2620 -0.4417 0.4038 918TIP3 OH2 2996 1.301 2.811 0.934 0.2445 -0.1864 -0.7455 918TIP3 H1 2997 1.222 2.770 0.900 -0.5649 0.9896 -0.3749 918TIP3 H2 2998 1.299 2.900 0.899 0.8937 0.1554 0.0444 919TIP3 OH2 2999 1.327 3.089 0.875 0.2614 0.3554 -0.2002 919TIP3 H1 3000 1.290 3.170 0.910 0.8710 -0.0124 1.3934 919TIP3 H2 3001 1.407 3.117 0.829 0.7845 0.6139 0.8417 920TIP3 OH2 3002 2.585 3.035 2.001 0.0784 0.1940 0.8342 920TIP3 H1 3003 2.618 2.949 1.975 1.6459 0.8332 0.5811 920TIP3 H2 3004 2.511 3.051 1.942 -1.3060 -1.6620 2.0036 921TIP3 OH2 3005 1.251 0.328 4.756 -0.2993 0.2584 0.9332 921TIP3 H1 3006 1.314 0.370 4.814 1.0585 -2.5687 1.7062 921TIP3 H2 3007 1.221 0.251 4.805 -2.2279 -0.0159 -0.5487 922TIP3 OH2 3008 1.987 4.116 1.338 0.5211 0.4142 0.6120 922TIP3 H1 3009 2.037 4.185 1.295 0.8702 0.3837 0.9601 922TIP3 H2 3010 2.046 4.040 1.336 -0.1023 -0.0632 -0.3397 923TIP3 OH2 3011 3.573 3.157 3.428 -0.1715 -0.1894 -0.8497 923TIP3 H1 3012 3.647 3.218 3.437 -1.5768 1.7952 -2.0119 923TIP3 H2 3013 3.501 3.199 3.476 -0.4997 -2.3140 0.6723 924TIP3 OH2 3014 2.288 3.181 4.004 0.4750 0.5568 0.5795 924TIP3 H1 3015 2.211 3.139 4.043 1.5085 -0.4498 1.6129 924TIP3 H2 3016 2.324 3.116 3.945 1.1840 0.5695 0.9825 925TIP3 OH2 3017 4.264 3.077 0.002 0.6740 -0.5195 0.4512 925TIP3 H1 3018 4.178 3.060 4.803 0.3143 1.9458 0.0343 925TIP3 H2 3019 4.323 3.080 4.766 1.3192 -2.8806 0.7880 926TIP3 OH2 3020 2.568 1.120 2.932 0.2290 0.0001 -0.0479 926TIP3 H1 3021 2.616 1.053 2.981 0.6731 0.3405 -0.0161 926TIP3 H2 3022 2.594 1.106 2.841 -2.2123 -2.0183 -0.5374 927TIP3 OH2 3023 0.531 4.529 0.174 -0.3492 0.2425 -0.2271 927TIP3 H1 3024 0.520 4.570 0.259 -1.4418 0.5071 -0.4849 927TIP3 H2 3025 0.511 4.599 0.111 -1.4838 -0.4722 -0.6781 928TIP3 OH2 3026 0.784 1.157 1.052 -0.2902 -0.9381 -0.6514 928TIP3 H1 3027 0.874 1.130 1.038 0.1730 -0.4403 1.1854 928TIP3 H2 3028 0.775 1.167 1.147 -1.7643 0.7313 -0.9038 929TIP3 OH2 3029 4.305 3.892 0.004 -0.7602 0.2975 0.3174 929TIP3 H1 3030 4.301 3.831 0.078 -1.5342 2.5112 2.2592 929TIP3 H2 3031 4.395 3.885 4.810 -0.1974 -0.3220 1.9068 930TIP3 OH2 3032 3.751 0.656 1.020 0.1932 -0.4472 0.2753 930TIP3 H1 3033 3.720 0.746 1.010 -0.5790 -0.6766 0.5729 930TIP3 H2 3034 3.730 0.615 0.936 0.6127 -0.3351 0.1123 931TIP3 OH2 3035 2.067 2.398 1.567 0.4105 -0.0598 -0.0851 931TIP3 H1 3036 1.982 2.437 1.585 0.2102 -0.1530 -0.7928 931TIP3 H2 3037 2.047 2.317 1.521 0.8063 -1.2600 1.7428 932TIP3 OH2 3038 4.766 2.192 1.550 0.2152 0.2193 0.5609 932TIP3 H1 3039 4.679 2.185 1.589 0.0121 0.4421 0.1647 932TIP3 H2 3040 4.752 2.245 1.471 0.7279 0.3402 0.5471 933TIP3 OH2 3041 1.620 3.633 2.441 -0.0417 -0.1038 0.0358 933TIP3 H1 3042 1.540 3.636 2.493 -0.4231 -0.2451 -0.5362 933TIP3 H2 3043 1.593 3.658 2.353 0.6480 0.4028 -0.0427 934TIP3 OH2 3044 1.090 4.324 3.437 -0.2037 -0.1205 -0.2567 934TIP3 H1 3045 1.083 4.414 3.404 0.1747 -0.2529 -0.7101 934TIP3 H2 3046 1.184 4.307 3.440 -0.0856 0.5723 2.8050 935TIP3 OH2 3047 4.731 3.996 2.297 0.4694 0.3076 -0.0229 935TIP3 H1 3048 4.801 4.017 2.358 0.1507 -0.4826 0.6378 935TIP3 H2 3049 4.770 3.931 2.238 -0.0037 -1.0135 1.0525 936TIP3 OH2 3050 0.108 4.115 1.691 0.2680 0.4713 0.7590 936TIP3 H1 3051 0.047 4.071 1.631 1.6840 1.0826 -1.2210 936TIP3 H2 3052 0.141 4.044 1.746 -1.1055 -0.1082 0.8992 937TIP3 OH2 3053 2.473 4.108 0.554 -0.2539 0.2043 -0.6193 937TIP3 H1 3054 2.546 4.061 0.594 0.1103 1.3518 0.0997 937TIP3 H2 3055 2.425 4.040 0.506 -1.2055 -1.4767 2.3890 938TIP3 OH2 3056 2.033 4.667 1.876 -0.9043 0.0616 0.0942 938TIP3 H1 3057 1.968 4.712 1.929 -0.5622 1.1885 -0.4150 938TIP3 H2 3058 2.088 4.621 1.939 -0.1698 1.8146 0.7847 939TIP3 OH2 3059 3.891 0.089 3.308 0.2518 -0.0240 -0.3570 939TIP3 H1 3060 3.844 0.013 3.342 -0.7475 0.7262 -0.0155 939TIP3 H2 3061 3.845 0.112 3.227 1.5275 -0.7256 -1.3164 940TIP3 OH2 3062 3.120 1.790 0.149 -0.0204 0.0773 -0.1234 940TIP3 H1 3063 3.068 1.865 0.119 -0.2538 0.0467 0.2016 940TIP3 H2 3064 3.201 1.829 0.181 -0.3533 0.2424 0.5305 941TIP3 OH2 3065 3.969 2.893 2.019 -0.1822 -0.0879 0.1758 941TIP3 H1 3066 3.943 2.813 1.973 -0.6340 -0.8941 1.7377 941TIP3 H2 3067 3.893 2.916 2.072 0.4531 0.5546 0.8329 942TIP3 OH2 3068 4.457 4.826 4.759 0.5250 0.6785 -0.3630 942TIP3 H1 3069 4.444 4.797 4.669 -0.2624 -0.6750 0.1608 942TIP3 H2 3070 4.503 0.071 4.750 0.0787 0.7925 -2.0251 943TIP3 OH2 3071 3.680 2.619 0.717 -0.1174 -0.0221 -0.4095 943TIP3 H1 3072 3.661 2.541 0.664 -1.9864 0.6315 -0.7719 943TIP3 H2 3073 3.594 2.657 0.735 0.6860 1.3435 0.7194 944TIP3 OH2 3074 2.979 2.367 0.930 0.4197 0.1917 0.0136 944TIP3 H1 3075 2.917 2.349 0.859 0.0198 2.2986 -0.2533 944TIP3 H2 3076 2.925 2.410 0.998 1.2154 0.2517 0.6203 945TIP3 OH2 3077 2.420 2.837 0.990 0.0410 0.0229 -0.0232 945TIP3 H1 3078 2.397 2.772 1.055 -0.4969 0.3051 0.0723 945TIP3 H2 3079 2.380 2.918 1.021 -1.6447 -0.1676 -1.5133 946TIP3 OH2 3080 4.597 1.779 1.016 0.0561 -0.1707 0.0881 946TIP3 H1 3081 4.691 1.769 0.997 0.5219 1.4585 1.3085 946TIP3 H2 3082 4.593 1.793 1.111 -1.5581 -1.3779 0.2446 947TIP3 OH2 3083 3.093 3.466 4.320 -0.3645 -0.3593 -0.0719 947TIP3 H1 3084 3.099 3.383 4.368 -1.0131 0.3718 1.3436 947TIP3 H2 3085 3.180 3.504 4.327 -0.1786 -0.7155 -0.3723 948TIP3 OH2 3086 3.560 4.029 2.288 -0.4010 -0.5031 0.1715 948TIP3 H1 3087 3.600 4.107 2.327 0.0498 -0.2282 -0.8092 948TIP3 H2 3088 3.494 4.063 2.228 -1.2909 -0.9295 0.8769 949TIP3 OH2 3089 3.823 3.529 0.383 -0.7001 0.0416 0.1752 949TIP3 H1 3090 3.801 3.623 0.387 -1.9254 -0.1310 -1.4542 949TIP3 H2 3091 3.739 3.485 0.393 -0.3000 -0.8396 -0.2580 950TIP3 OH2 3092 0.609 3.140 3.132 0.1736 -0.0297 0.3929 950TIP3 H1 3093 0.518 3.129 3.159 0.4716 0.0758 1.5126 950TIP3 H2 3094 0.659 3.086 3.193 0.8440 -0.3637 -0.4238 951TIP3 OH2 3095 0.244 3.587 4.170 -0.2819 -0.7956 0.8034 951TIP3 H1 3096 0.224 3.496 4.191 -0.6515 -1.1697 -1.0811 951TIP3 H2 3097 0.191 3.607 4.093 -0.2742 1.0545 1.2335 952TIP3 OH2 3098 1.486 1.844 2.578 -0.1336 0.3783 -0.0563 952TIP3 H1 3099 1.540 1.921 2.598 0.7293 0.3341 -1.9480 952TIP3 H2 3100 1.406 1.881 2.540 -1.5914 0.4489 2.8522 953TIP3 OH2 3101 0.388 2.406 4.752 0.2211 -0.9907 -0.1407 953TIP3 H1 3102 0.480 2.400 4.728 0.2381 -0.2823 -0.2812 953TIP3 H2 3103 0.382 2.360 4.836 0.8125 -0.5848 0.1314 954TIP3 OH2 3104 3.390 2.102 3.123 -0.2561 0.1780 -0.1195 954TIP3 H1 3105 3.421 2.189 3.148 4.7625 -0.3920 -2.9575 954TIP3 H2 3106 3.354 2.114 3.035 0.4059 -0.5643 -0.5040 955TIP3 OH2 3107 0.332 1.938 4.329 -0.3386 -0.9632 -0.8153 955TIP3 H1 3108 0.393 1.907 4.263 1.7948 0.7794 0.1917 955TIP3 H2 3109 0.282 2.007 4.285 1.4109 0.5318 -0.5848 956TIP3 OH2 3110 4.244 0.282 0.638 -0.1206 0.1526 0.3206 956TIP3 H1 3111 4.293 0.256 0.717 1.1861 -1.6812 -0.9980 956TIP3 H2 3112 4.157 0.304 0.670 0.1796 -1.1629 2.2292 957TIP3 OH2 3113 2.706 3.016 3.566 0.2091 0.0063 0.5760 957TIP3 H1 3114 2.620 2.980 3.543 0.0933 1.0019 -0.6681 957TIP3 H2 3115 2.725 3.079 3.496 3.2522 -2.2220 -0.8339 958TIP3 OH2 3116 2.942 3.240 1.278 1.2608 0.0365 0.1984 958TIP3 H1 3117 2.891 3.159 1.283 0.6922 0.3427 -0.4610 958TIP3 H2 3118 3.032 3.213 1.296 0.9565 -0.6054 0.8144 959TIP3 OH2 3119 1.272 0.004 1.411 0.4123 0.4473 0.5944 959TIP3 H1 3120 1.327 0.019 1.334 0.7954 -0.9262 0.5762 959TIP3 H2 3121 1.319 0.047 1.482 0.5745 0.8535 0.2477 960TIP3 OH2 3122 2.043 1.028 0.842 0.1706 0.1082 -0.3610 960TIP3 H1 3123 2.012 0.947 0.881 0.5453 -0.7369 -1.7445 960TIP3 H2 3124 2.102 1.066 0.908 -1.1975 0.0780 0.9308 961TIP3 OH2 3125 1.275 1.235 2.092 -0.2027 -0.4175 -0.3078 961TIP3 H1 3126 1.349 1.261 2.037 -0.1948 -1.6748 -0.9339 961TIP3 H2 3127 1.208 1.300 2.075 1.7585 2.7639 2.7535 962TIP3 OH2 3128 4.130 4.008 1.464 -0.0003 -0.3931 0.1343 962TIP3 H1 3129 4.114 4.086 1.411 2.2099 -0.8046 -1.2594 962TIP3 H2 3130 4.194 4.036 1.530 1.9497 -1.2889 -1.2861 963TIP3 OH2 3131 1.875 1.092 4.708 -0.3510 0.3780 0.3736 963TIP3 H1 3132 1.949 1.050 4.664 -0.4923 0.4459 0.0677 963TIP3 H2 3133 1.891 1.078 4.801 -0.2534 -0.1197 0.2862 964TIP3 OH2 3134 1.816 3.610 1.410 -0.1692 0.1746 -0.0985 964TIP3 H1 3135 1.771 3.544 1.463 -2.5263 -1.0483 -3.2696 964TIP3 H2 3136 1.895 3.566 1.380 -1.0138 -0.7803 -1.0287 965TIP3 OH2 3137 0.782 0.174 2.393 -0.1106 -0.2152 -0.2198 965TIP3 H1 3138 0.814 0.263 2.380 -0.5332 -0.1621 -0.9501 965TIP3 H2 3139 0.705 0.167 2.336 -0.1281 -1.0159 -0.1131 966TIP3 OH2 3140 2.663 2.043 0.649 0.3791 -0.2219 -0.0379 966TIP3 H1 3141 2.745 2.042 0.698 -0.9023 -2.3400 2.3010 966TIP3 H2 3142 2.664 1.962 0.598 0.4073 0.5336 -1.2709 967TIP3 OH2 3143 3.600 2.046 2.564 0.1418 0.0946 0.0741 967TIP3 H1 3144 3.628 2.082 2.480 0.6363 -0.5242 -0.0335 967TIP3 H2 3145 3.620 2.115 2.628 -0.1953 0.5473 -0.3063 968TIP3 OH2 3146 1.485 3.494 0.572 -0.6346 -0.1300 0.4912 968TIP3 H1 3147 1.532 3.510 0.654 -0.7279 -1.2422 0.7703 968TIP3 H2 3148 1.393 3.490 0.597 -0.6487 -0.6457 0.3541 969TIP3 OH2 3149 3.672 2.508 2.825 -0.0440 -0.5433 0.1617 969TIP3 H1 3150 3.676 2.530 2.918 -0.3927 -0.2812 0.1187 969TIP3 H2 3151 3.647 2.590 2.783 0.1126 -0.6634 -0.1631 970TIP3 OH2 3152 4.148 1.798 4.161 0.5859 -0.4597 -0.0410 970TIP3 H1 3153 4.091 1.730 4.196 1.4182 -0.7251 0.8471 970TIP3 H2 3154 4.196 1.830 4.238 0.6712 0.6767 -0.5525 971TIP3 OH2 3155 2.593 1.078 1.198 -0.1306 -0.4717 -0.0561 971TIP3 H1 3156 2.536 1.064 1.122 -0.8901 -0.2031 0.4518 971TIP3 H2 3157 2.627 1.167 1.186 0.5652 -0.7917 -0.5904 972TIP3 OH2 3158 0.019 2.410 3.911 0.1724 -0.4466 -0.3980 972TIP3 H1 3159 0.002 2.480 3.974 -0.8184 -0.4523 -0.6421 972TIP3 H2 3160 4.805 2.433 3.835 1.1486 -0.5844 -1.1297 973TIP3 OH2 3161 2.170 2.438 0.068 -0.3264 0.5394 0.1218 973TIP3 H1 3162 2.227 2.387 0.125 1.0986 1.9695 0.0507 973TIP3 H2 3163 2.123 2.497 0.128 -1.5580 -0.4313 0.1500 974TIP3 OH2 3164 3.690 2.673 1.075 -0.1281 0.0931 0.2853 974TIP3 H1 3165 3.705 2.748 1.133 -1.7233 -0.5203 1.5879 974TIP3 H2 3166 3.596 2.677 1.055 0.0162 -0.8322 -0.6833 975TIP3 OH2 3167 0.333 4.730 1.292 -0.1069 0.1363 -0.2284 975TIP3 H1 3168 0.384 4.777 1.358 -0.7487 0.6913 -0.1148 975TIP3 H2 3169 0.382 4.743 1.211 -0.0669 0.6682 -0.1251 976TIP3 OH2 3170 4.392 3.156 1.213 0.5544 0.1876 0.4259 976TIP3 H1 3171 4.327 3.196 1.271 0.8972 0.2287 0.7849 976TIP3 H2 3172 4.389 3.209 1.134 0.8530 0.7980 0.8172 977TIP3 OH2 3173 1.316 4.226 4.755 0.0440 -0.5217 0.1208 977TIP3 H1 3174 1.334 4.197 4.665 -3.5031 -0.6971 -0.6810 977TIP3 H2 3175 1.319 4.146 4.807 -0.4523 -0.8535 -0.3528 978TIP3 OH2 3176 0.661 2.872 0.443 0.2215 -0.1303 -0.3294 978TIP3 H1 3177 0.596 2.911 0.502 2.8981 1.4447 1.8024 978TIP3 H2 3178 0.638 2.907 0.357 -2.4135 -0.6000 0.0940 979TIP3 OH2 3179 2.388 4.368 1.164 0.3721 -0.2384 -0.1427 979TIP3 H1 3180 2.411 4.409 1.247 1.2391 -0.7979 -0.0988 979TIP3 H2 3181 2.416 4.432 1.098 2.2018 -0.9412 -0.0932 980TIP3 OH2 3182 3.445 1.323 1.682 0.1440 -0.9049 0.8433 980TIP3 H1 3183 3.408 1.274 1.609 -0.5109 -1.8889 1.8034 980TIP3 H2 3184 3.370 1.362 1.726 0.5434 -0.2010 0.9122 981TIP3 OH2 3185 1.459 2.062 0.983 0.0691 -0.2650 0.1784 981TIP3 H1 3186 1.510 2.111 1.047 0.4723 -1.1452 0.5442 981TIP3 H2 3187 1.520 1.997 0.948 -0.0985 0.3052 -1.2298 982TIP3 OH2 3188 4.755 0.477 2.102 -0.2447 0.2601 0.1904 982TIP3 H1 3189 4.803 0.484 2.020 0.6125 -0.3189 0.6228 982TIP3 H2 3190 4.765 0.385 2.128 -0.4532 0.4455 0.9607 983TIP3 OH2 3191 3.850 0.203 3.848 0.5600 -0.1353 0.4909 983TIP3 H1 3192 3.885 0.166 3.767 -2.0452 0.6175 -1.0877 983TIP3 H2 3193 3.771 0.153 3.866 0.0187 0.9954 1.4500 984TIP3 OH2 3194 3.777 3.585 0.800 -0.6145 0.2630 0.0827 984TIP3 H1 3195 3.782 3.567 0.894 0.3973 0.3442 0.0568 984TIP3 H2 3196 3.811 3.674 0.791 -1.7672 0.6870 -0.2487 985TIP3 OH2 3197 0.282 2.231 1.924 -0.2794 0.1727 0.0683 985TIP3 H1 3198 0.339 2.301 1.954 0.1661 0.1102 -0.6178 985TIP3 H2 3199 0.196 2.253 1.960 -0.3148 1.4709 -0.7467 986TIP3 OH2 3200 2.716 3.805 2.394 -0.3552 0.2442 0.0344 986TIP3 H1 3201 2.639 3.787 2.340 0.8874 -1.5756 -1.2558 986TIP3 H2 3202 2.734 3.898 2.381 -0.5255 0.0097 -2.1254 987TIP3 OH2 3203 3.935 4.296 3.664 0.4523 -0.0071 -0.1238 987TIP3 H1 3204 4.009 4.351 3.638 0.2623 0.4994 0.3690 987TIP3 H2 3205 3.975 4.215 3.695 0.7803 0.1068 -0.2414 988TIP3 OH2 3206 1.153 3.593 0.519 0.3699 0.0876 -0.5996 988TIP3 H1 3207 1.184 3.553 0.600 -0.9424 1.5283 0.6958 988TIP3 H2 3208 1.150 3.521 0.456 -1.7852 -1.9044 1.5541 989TIP3 OH2 3209 0.162 0.039 4.032 0.1680 0.2416 -0.5149 989TIP3 H1 3210 0.184 4.786 4.049 0.4926 0.2424 -0.9160 989TIP3 H2 3211 0.243 0.087 4.047 0.1540 0.3871 -0.8970 990TIP3 OH2 3212 1.261 4.821 0.966 -0.1740 -0.3459 -0.1965 990TIP3 H1 3213 1.195 0.044 0.998 -1.2571 -2.6746 2.4899 990TIP3 H2 3214 1.215 4.768 0.901 -0.5178 -0.9457 0.5211 991TIP3 OH2 3215 2.205 1.150 4.107 -0.2296 -0.1808 0.7873 991TIP3 H1 3216 2.280 1.196 4.069 -0.9232 1.1286 0.9496 991TIP3 H2 3217 2.222 1.058 4.089 0.3334 0.2524 -1.1404 992TIP3 OH2 3218 0.166 3.333 3.428 0.3515 -0.3255 -0.3857 992TIP3 H1 3219 0.096 3.330 3.494 1.5585 -1.1841 0.9158 992TIP3 H2 3220 0.130 3.387 3.358 -1.4057 -0.2810 0.4799 993TIP3 OH2 3221 1.456 3.457 4.457 -0.1769 0.3053 -0.1265 993TIP3 H1 3222 1.459 3.365 4.429 1.9728 -0.2597 1.6580 993TIP3 H2 3223 1.461 3.453 4.552 -2.5995 2.2530 0.1632 994TIP3 OH2 3224 0.638 4.112 3.360 0.6553 -0.3558 -0.4463 994TIP3 H1 3225 0.584 4.057 3.302 0.4811 -0.8135 0.1405 994TIP3 H2 3226 0.645 4.195 3.314 -0.1693 -0.4434 -0.7546 995TIP3 OH2 3227 1.699 2.924 1.788 0.0137 0.3574 0.2109 995TIP3 H1 3228 1.762 2.859 1.758 0.7406 1.4571 -0.7603 995TIP3 H2 3229 1.664 2.889 1.870 0.8548 -0.9277 0.0397 996TIP3 OH2 3230 1.003 1.065 3.602 0.2023 -0.0774 0.4850 996TIP3 H1 3231 1.032 0.986 3.649 -1.1522 0.5085 2.4396 996TIP3 H2 3232 1.048 1.137 3.647 -0.1904 0.4206 0.0885 997TIP3 OH2 3233 1.972 2.040 2.576 0.3783 0.0244 -0.2821 997TIP3 H1 3234 1.947 1.975 2.510 0.6204 0.2655 -0.6143 997TIP3 H2 3235 1.999 2.116 2.525 -0.6166 0.6570 0.1120 998TIP3 OH2 3236 2.987 3.831 3.177 -0.0459 0.3720 0.6220 998TIP3 H1 3237 2.983 3.917 3.136 0.2563 2.4555 4.4664 998TIP3 H2 3238 2.897 3.811 3.202 0.2695 1.4584 2.9306 999TIP3 OH2 3239 1.381 3.484 0.204 0.7284 -0.1423 -0.2392 999TIP3 H1 3240 1.376 3.533 0.122 0.4987 0.8633 0.3524 999TIP3 H2 3241 1.460 3.517 0.248 1.0005 -0.8633 -0.1686 1000TIP3 OH2 3242 2.820 2.962 1.273 0.6150 -0.1586 -0.4181 1000TIP3 H1 3243 2.831 2.873 1.240 -0.2894 -0.0835 -0.9564 1000TIP3 H2 3244 2.729 2.984 1.253 0.3301 0.2806 1.2054 1001TIP3 OH2 3245 3.664 4.273 1.958 -0.0672 0.5653 -0.1383 1001TIP3 H1 3246 3.618 4.278 2.042 0.9951 -0.1201 0.5140 1001TIP3 H2 3247 3.756 4.287 1.980 0.3974 -0.9302 -0.9851 1002TIP3 OH2 3248 0.347 2.950 2.497 0.6749 -0.7192 0.1399 1002TIP3 H1 3249 0.336 2.855 2.485 -1.2505 -0.5838 0.5240 1002TIP3 H2 3250 0.282 2.973 2.564 0.6638 0.9708 -0.4066 1003TIP3 OH2 3251 0.297 4.025 3.485 0.2533 -0.1110 -0.1303 1003TIP3 H1 3252 0.259 3.996 3.402 -0.6127 1.0513 -0.1711 1003TIP3 H2 3253 0.375 3.971 3.496 -0.1040 -0.8942 -1.2565 1004TIP3 OH2 3254 2.241 2.097 4.225 -0.5509 0.3902 -0.1279 1004TIP3 H1 3255 2.310 2.140 4.174 0.2664 -0.5834 0.1186 1004TIP3 H2 3256 2.185 2.057 4.158 -0.2686 0.2919 -0.3121 1005TIP3 OH2 3257 2.158 4.139 4.514 -0.6034 0.3715 -0.3490 1005TIP3 H1 3258 2.093 4.160 4.447 1.2812 -0.3486 -2.5380 1005TIP3 H2 3259 2.142 4.047 4.534 0.4553 -0.1851 -1.8494 1006TIP3 OH2 3260 3.876 4.430 4.357 0.2869 -0.1016 -0.3353 1006TIP3 H1 3261 3.831 4.372 4.418 0.0528 0.9069 0.4787 1006TIP3 H2 3262 3.831 4.418 4.273 0.5880 -1.4721 -0.3231 1007TIP3 OH2 3263 1.162 4.280 0.194 0.1849 -0.1545 0.3243 1007TIP3 H1 3264 1.096 4.257 0.129 -0.3080 1.7892 0.0566 1007TIP3 H2 3265 1.155 4.375 0.202 3.2402 0.2163 -0.0501 1008TIP3 OH2 3266 3.544 0.277 3.259 0.6047 0.4557 0.3288 1008TIP3 H1 3267 3.614 0.233 3.211 -0.0617 -1.0658 0.6998 1008TIP3 H2 3268 3.466 0.264 3.205 -0.4041 -2.2589 2.1950 1009TIP3 OH2 3269 3.953 1.059 2.760 0.2085 0.4668 -0.3263 1009TIP3 H1 3270 3.926 1.141 2.719 -1.2345 -0.5351 -1.4891 1009TIP3 H2 3271 4.037 1.037 2.719 -1.1046 -0.4201 -2.7897 1010TIP3 OH2 3272 3.286 3.613 2.301 -0.0785 0.0868 -0.0872 1010TIP3 H1 3273 3.289 3.647 2.211 -2.4199 -0.6785 -0.5341 1010TIP3 H2 3274 3.270 3.690 2.355 -1.6630 0.2259 -0.6974 1011TIP3 OH2 3275 3.786 0.828 3.833 0.7516 -0.2753 -0.3682 1011TIP3 H1 3276 3.784 0.790 3.921 1.3737 -0.1223 -0.2834 1011TIP3 H2 3277 3.753 0.758 3.777 -0.1035 -0.2102 0.0393 1012TIP3 OH2 3278 1.582 3.700 2.179 0.2729 -0.4309 0.0761 1012TIP3 H1 3279 1.655 3.758 2.156 -1.1937 1.8840 0.8766 1012TIP3 H2 3280 1.602 3.617 2.136 2.2717 0.8051 -1.5368 1013TIP3 OH2 3281 4.800 0.196 4.229 -0.2046 0.1836 -0.2870 1013TIP3 H1 3282 4.803 0.130 4.298 1.3977 -0.1821 -0.6469 1013TIP3 H2 3283 4.746 0.157 4.161 -0.0963 -0.3451 -0.0767 1014TIP3 OH2 3284 2.053 2.813 1.243 0.7004 -0.5060 -0.0661 1014TIP3 H1 3285 2.072 2.738 1.186 -0.9943 -1.3410 0.3980 1014TIP3 H2 3286 1.985 2.862 1.196 -0.1306 -0.7587 0.8249 1015TIP3 OH2 3287 1.434 4.398 3.392 -0.2484 0.2083 0.1628 1015TIP3 H1 3288 1.475 4.407 3.306 -0.7963 -1.0052 -0.2504 1015TIP3 H2 3289 1.422 4.304 3.403 -0.1592 0.3389 1.5985 1016TIP3 OH2 3290 4.500 2.636 2.823 -0.0446 -0.8461 0.2678 1016TIP3 H1 3291 4.494 2.642 2.727 -0.1443 -1.5243 0.2265 1016TIP3 H2 3292 4.537 2.549 2.839 1.3205 -0.1917 0.8018 1017TIP3 OH2 3293 1.871 0.232 2.277 -0.4962 -0.3296 0.5370 1017TIP3 H1 3294 1.844 0.281 2.355 0.3813 1.1941 -0.0788 1017TIP3 H2 3295 1.791 0.222 2.226 -1.0189 -1.0786 1.4654 1018TIP3 OH2 3296 3.751 0.567 0.756 0.4118 0.7454 0.2386 1018TIP3 H1 3297 3.690 0.601 0.689 1.3674 -0.0794 -1.0872 1018TIP3 H2 3298 3.831 0.617 0.742 1.1723 -0.6068 -0.3853 1019TIP3 OH2 3299 2.916 0.856 3.466 0.3442 -0.1450 -0.0522 1019TIP3 H1 3300 2.913 0.951 3.476 -0.8753 0.2068 -2.7875 1019TIP3 H2 3301 2.838 0.835 3.415 -0.9162 -3.0184 2.7935 1020TIP3 OH2 3302 0.036 1.851 0.188 -0.2010 0.3416 0.6876 1020TIP3 H1 3303 4.818 1.897 0.126 1.2390 0.7598 -0.3602 1020TIP3 H2 3304 0.074 1.779 0.138 2.4348 1.7702 0.4525 1021TIP3 OH2 3305 2.016 4.642 0.404 -0.6720 0.1723 -0.3267 1021TIP3 H1 3306 1.961 4.566 0.418 -0.6460 0.0917 -0.6600 1021TIP3 H2 3307 1.998 4.699 0.479 0.2123 -0.6894 0.5707 1022TIP3 OH2 3308 2.916 0.234 4.637 0.3725 0.4755 0.5181 1022TIP3 H1 3309 2.996 0.271 4.673 1.4725 -1.5694 0.3474 1022TIP3 H2 3310 2.918 0.258 4.544 0.5421 0.8541 0.6203 1023TIP3 OH2 3311 3.042 4.410 0.840 0.1437 -0.2639 0.2960 1023TIP3 H1 3312 2.966 4.425 0.783 0.4163 1.9946 0.4132 1023TIP3 H2 3313 3.094 4.490 0.830 3.1129 -2.1754 -0.6472 1024TIP3 OH2 3314 4.636 4.121 4.011 -0.0217 -0.1859 -0.0610 1024TIP3 H1 3315 4.684 4.171 3.945 -0.1383 0.9637 0.6907 1024TIP3 H2 3316 4.605 4.187 4.073 -2.5428 -0.8704 -0.4782 1025TIP3 OH2 3317 1.533 2.562 0.233 0.1835 0.0036 0.1662 1025TIP3 H1 3318 1.545 2.622 0.160 1.1814 -0.8934 -0.4449 1025TIP3 H2 3319 1.622 2.544 0.263 -0.1747 -0.2525 1.1014 1026TIP3 OH2 3320 2.686 0.614 3.732 0.0734 -0.1102 -0.2550 1026TIP3 H1 3321 2.704 0.524 3.707 0.5444 0.3401 -1.6283 1026TIP3 H2 3322 2.767 0.645 3.771 -0.2758 -0.4437 0.7607 1027TIP3 OH2 3323 3.696 1.469 4.020 -0.5373 -0.0038 -0.0821 1027TIP3 H1 3324 3.728 1.391 4.066 1.1355 1.1227 0.7742 1027TIP3 H2 3325 3.699 1.444 3.928 -1.9390 -1.5967 0.2582 1028TIP3 OH2 3326 0.816 0.090 4.223 -0.1315 0.0518 -0.4319 1028TIP3 H1 3327 0.812 0.096 4.128 1.2552 -1.0262 -0.5961 1028TIP3 H2 3328 0.834 4.836 4.241 -0.0525 0.2924 0.8608 1029TIP3 OH2 3329 3.061 4.796 3.797 -0.4745 -0.3834 -0.1817 1029TIP3 H1 3330 3.060 4.792 3.702 -1.2034 0.1838 -0.2049 1029TIP3 H2 3331 3.148 4.830 3.818 -0.3564 -0.3925 -0.6440 1030TIP3 OH2 3332 4.753 2.624 0.367 0.5156 -0.0059 0.0111 1030TIP3 H1 3333 4.689 2.660 0.306 2.7434 -1.1252 -3.2166 1030TIP3 H2 3334 4.731 2.531 0.372 0.4997 0.0327 0.7503 1031TIP3 OH2 3335 1.202 0.746 3.389 -0.2407 -0.1273 -0.2110 1031TIP3 H1 3336 1.249 0.677 3.434 -0.1852 0.2640 0.3413 1031TIP3 H2 3337 1.235 0.827 3.428 -0.0020 0.2315 -1.1313 1032TIP3 OH2 3338 0.143 1.202 4.639 0.0151 -0.1772 -0.2994 1032TIP3 H1 3339 0.221 1.189 4.585 -0.6159 0.5576 -1.4292 1032TIP3 H2 3340 0.070 1.182 4.580 -0.6609 -0.7279 0.7019 1033TIP3 OH2 3341 1.449 3.505 3.229 0.0267 0.2713 -0.4447 1033TIP3 H1 3342 1.470 3.564 3.157 -0.3155 0.6872 -0.2138 1033TIP3 H2 3343 1.357 3.481 3.215 -0.2986 1.0250 0.3016 1034TIP3 OH2 3344 2.931 4.118 0.645 -0.0691 -0.3477 0.6448 1034TIP3 H1 3345 2.981 4.042 0.617 -1.2790 -0.2951 -1.9848 1034TIP3 H2 3346 2.976 4.193 0.606 1.3105 0.4631 3.4803 1035TIP3 OH2 3347 3.506 3.736 2.905 0.8653 0.3094 -0.1125 1035TIP3 H1 3348 3.452 3.759 2.980 0.5435 0.1676 -0.3012 1035TIP3 H2 3349 3.525 3.819 2.862 -1.5313 0.1389 -1.6528 1036TIP3 OH2 3350 1.377 2.010 1.726 0.4320 0.1384 -0.1722 1036TIP3 H1 3351 1.329 2.069 1.669 0.1688 1.1287 1.0332 1036TIP3 H2 3352 1.310 1.955 1.766 0.3458 0.9772 0.8901 1037TIP3 OH2 3353 4.403 3.119 1.869 0.1718 0.2550 -0.5142 1037TIP3 H1 3354 4.331 3.175 1.838 1.3982 2.9065 1.0437 1037TIP3 H2 3355 4.368 3.077 1.948 -1.1998 -2.3918 -2.3972 1038TIP3 OH2 3356 3.775 4.694 4.755 -0.3676 -0.0733 0.1705 1038TIP3 H1 3357 3.804 4.604 4.768 -1.7897 -0.5706 0.0815 1038TIP3 H2 3358 3.694 4.686 4.703 -0.5730 1.2408 0.2510 1039TIP3 OH2 3359 4.822 4.229 1.238 0.3263 0.5102 0.0723 1039TIP3 H1 3360 0.070 4.196 1.216 0.4617 0.5007 0.5957 1039TIP3 H2 3361 4.838 4.287 1.312 -0.0549 0.8742 -0.1294 1040TIP3 OH2 3362 3.086 2.455 2.724 0.0508 -0.1651 -0.6381 1040TIP3 H1 3363 3.175 2.479 2.698 0.2959 -0.6869 -0.3051 1040TIP3 H2 3364 3.087 2.359 2.725 -0.3417 -0.1677 -0.0305 1041TIP3 OH2 3365 2.719 2.103 2.828 0.2751 0.1955 0.1830 1041TIP3 H1 3366 2.703 2.196 2.846 1.7941 0.8891 -1.7904 1041TIP3 H2 3367 2.804 2.086 2.867 -0.3216 -0.6114 1.1885 1042TIP3 OH2 3368 3.785 3.623 2.801 0.0598 -0.2949 -0.1524 1042TIP3 H1 3369 3.800 3.715 2.780 1.4540 -0.5824 -0.4883 1042TIP3 H2 3370 3.710 3.598 2.747 0.8427 0.1590 -1.4940 1043TIP3 OH2 3371 1.329 2.900 1.183 -0.0160 -0.4634 0.2701 1043TIP3 H1 3372 1.317 2.847 1.105 -0.7090 -0.6119 0.4674 1043TIP3 H2 3373 1.369 2.981 1.151 -1.0193 -0.1958 -0.3699 1044TIP3 OH2 3374 4.736 0.526 0.560 -0.4070 0.2006 0.2260 1044TIP3 H1 3375 4.677 0.601 0.565 1.3400 1.6514 0.1614 1044TIP3 H2 3376 4.781 0.526 0.645 -1.0498 -1.3878 0.5920 1045TIP3 OH2 3377 0.668 2.361 1.932 -0.7088 0.0223 -0.0570 1045TIP3 H1 3378 0.701 2.446 1.960 -1.7291 -0.0023 1.3401 1045TIP3 H2 3379 0.612 2.379 1.857 0.7407 0.2953 -1.1349 1046TIP3 OH2 3380 1.919 0.445 0.606 -0.0296 0.2863 -0.2744 1046TIP3 H1 3381 1.900 0.538 0.619 -1.4502 -0.1191 0.7974 1046TIP3 H2 3382 2.001 0.444 0.557 -0.4832 2.1155 -1.1810 1047TIP3 OH2 3383 3.051 2.735 1.358 -0.4521 -0.2461 0.0351 1047TIP3 H1 3384 3.043 2.823 1.395 -1.5557 -0.6195 0.6908 1047TIP3 H2 3385 3.113 2.690 1.415 0.3354 0.1762 -0.4651 1048TIP3 OH2 3386 3.451 3.600 0.116 -0.2775 0.0455 -0.1709 1048TIP3 H1 3387 3.471 3.666 0.183 -0.7729 -0.2961 0.3215 1048TIP3 H2 3388 3.513 3.529 0.132 -1.8145 -1.0252 1.3716 1049TIP3 OH2 3389 3.436 3.804 0.810 0.0609 0.3762 -0.0650 1049TIP3 H1 3390 3.519 3.848 0.826 -0.3948 1.3463 -0.3320 1049TIP3 H2 3391 3.461 3.722 0.766 0.9558 -0.0031 1.0848 1050TIP3 OH2 3392 1.498 4.320 1.762 -0.1541 0.3787 -0.3303 1050TIP3 H1 3393 1.487 4.400 1.813 0.0404 -0.1626 0.5783 1050TIP3 H2 3394 1.433 4.259 1.798 0.3464 -0.1822 -0.3592 1051TIP3 OH2 3395 3.318 2.154 2.866 -0.1076 -0.3675 0.4876 1051TIP3 H1 3396 3.366 2.214 2.810 -0.7638 -0.5774 -0.3178 1051TIP3 H2 3397 3.231 2.148 2.826 -0.2969 -1.2360 0.9996 1052TIP3 OH2 3398 2.873 4.206 0.307 -0.3561 -0.9318 0.2665 1052TIP3 H1 3399 2.921 4.250 0.377 -1.0514 0.6164 -0.1995 1052TIP3 H2 3400 2.906 4.245 0.226 -1.4592 -0.7639 -0.1231 1053TIP3 OH2 3401 4.801 3.949 0.540 0.6997 0.0242 0.4759 1053TIP3 H1 3402 4.768 3.972 0.627 -1.0328 -2.5906 0.6399 1053TIP3 H2 3403 4.761 4.012 0.481 1.4720 1.5029 1.4653 1054TIP3 OH2 3404 1.778 3.433 2.597 0.7567 0.1182 -0.0177 1054TIP3 H1 3405 1.740 3.461 2.513 -0.0257 -0.0357 0.2749 1054TIP3 H2 3406 1.811 3.514 2.636 0.6625 0.2718 -0.2483 1055TIP3 OH2 3407 3.901 3.656 2.082 -0.5920 0.1710 0.1931 1055TIP3 H1 3408 3.918 3.698 1.998 0.0254 -0.0261 0.2133 1055TIP3 H2 3409 3.982 3.611 2.103 -1.0833 -0.6335 0.4047 1056TIP3 OH2 3410 0.531 3.546 0.914 0.1516 -0.1595 0.1000 1056TIP3 H1 3411 0.593 3.614 0.886 1.6794 -1.3550 0.4506 1056TIP3 H2 3412 0.493 3.514 0.833 -1.2224 1.6304 -0.0328 1057TIP3 OH2 3413 2.588 1.529 2.151 -0.0147 0.4396 -0.3895 1057TIP3 H1 3414 2.655 1.529 2.219 1.7571 1.2320 -2.0195 1057TIP3 H2 3415 2.535 1.607 2.170 -1.4577 -0.9753 1.7429 1058TIP3 OH2 3416 0.210 0.971 4.167 0.9739 0.0324 0.2660 1058TIP3 H1 3417 0.230 1.065 4.174 0.4891 0.3163 -1.4767 1058TIP3 H2 3418 0.270 0.939 4.099 0.3646 -0.6612 0.0414 1059TIP3 OH2 3419 2.656 4.083 4.519 0.4292 0.3081 -0.3483 1059TIP3 H1 3420 2.637 3.998 4.559 2.3699 -0.0472 -0.0957 1059TIP3 H2 3421 2.593 4.090 4.448 1.1959 -2.0903 -1.3804 1060TIP3 OH2 3422 1.685 3.920 1.568 0.0008 -0.4327 0.1618 1060TIP3 H1 3423 1.693 3.978 1.492 -0.6703 -1.2673 -0.5738 1060TIP3 H2 3424 1.606 3.950 1.613 -0.0910 -0.4882 0.0376 1061TIP3 OH2 3425 0.821 2.026 1.007 0.1952 -0.3327 0.1787 1061TIP3 H1 3426 0.786 2.094 1.065 1.2618 -0.9502 1.6044 1061TIP3 H2 3427 0.874 2.074 0.944 -1.4420 0.4058 -0.6813 1062TIP3 OH2 3428 3.302 1.405 0.919 0.3881 0.0923 0.5404 1062TIP3 H1 3429 3.236 1.389 0.851 0.7501 0.8872 -0.0200 1062TIP3 H2 3430 3.285 1.338 0.985 -1.2689 0.5603 0.6284 1063TIP3 OH2 3431 2.418 0.113 0.063 0.0856 0.1175 -0.0660 1063TIP3 H1 3432 2.476 0.188 0.077 0.0335 0.0939 0.2996 1063TIP3 H2 3433 2.473 0.037 0.081 0.3740 0.0193 -1.2477 1064TIP3 OH2 3434 0.598 3.545 0.282 0.3303 -0.0799 -0.2526 1064TIP3 H1 3435 0.687 3.523 0.257 1.5258 1.8931 1.8678 1064TIP3 H2 3436 0.565 3.598 0.209 -0.1384 -2.8199 -2.2016 1065TIP3 OH2 3437 4.504 4.675 1.465 -0.3253 0.2854 -0.1244 1065TIP3 H1 3438 4.548 4.700 1.545 -1.3593 -0.8907 0.8632 1065TIP3 H2 3439 4.553 4.599 1.433 2.6543 3.0566 -2.9730 1066TIP3 OH2 3440 1.674 4.754 0.623 -0.0393 -0.3667 -0.1518 1066TIP3 H1 3441 1.670 4.796 0.537 0.0098 0.8668 0.4126 1066TIP3 H2 3442 1.718 4.671 0.608 1.8664 0.7395 -0.9968 1067TIP3 OH2 3443 0.633 0.527 1.857 -0.0107 -0.3250 0.4919 1067TIP3 H1 3444 0.565 0.590 1.835 0.0789 -0.2662 0.3794 1067TIP3 H2 3445 0.705 0.580 1.891 0.1468 -0.3455 0.1949 1068TIP3 OH2 3446 4.551 1.293 0.754 -0.5413 -0.7072 0.4097 1068TIP3 H1 3447 4.638 1.327 0.774 -0.9165 0.3540 0.2947 1068TIP3 H2 3448 4.563 1.198 0.744 0.6328 -0.5368 0.1586 1069TIP3 OH2 3449 3.189 0.624 4.745 -0.4311 0.0973 -0.5854 1069TIP3 H1 3450 3.108 0.643 4.793 -0.7119 -0.4294 -0.8386 1069TIP3 H2 3451 3.258 0.663 4.797 -0.9253 1.2923 -0.7843 1070TIP3 OH2 3452 2.815 3.486 4.266 0.5740 -0.0273 -0.0714 1070TIP3 H1 3453 2.810 3.433 4.186 -0.3060 -1.0138 0.6184 1070TIP3 H2 3454 2.909 3.501 4.278 0.9475 -2.1639 0.1604 1071TIP3 OH2 3455 2.458 2.860 2.435 -0.3903 -0.0888 -0.6447 1071TIP3 H1 3456 2.424 2.898 2.516 0.0188 -1.5339 0.2444 1071TIP3 H2 3457 2.456 2.932 2.372 -0.4051 1.1658 0.7328 1072TIP3 OH2 3458 0.764 0.908 2.015 -0.2525 0.2759 0.1558 1072TIP3 H1 3459 0.793 0.986 2.063 -1.6822 0.1902 1.2515 1072TIP3 H2 3460 0.710 0.942 1.943 -1.7729 0.3364 1.2611 1073TIP3 OH2 3461 1.499 0.312 0.333 0.4181 -0.0141 -0.2836 1073TIP3 H1 3462 1.520 0.281 0.245 -0.9205 -0.5928 -0.4279 1073TIP3 H2 3463 1.467 0.401 0.321 -0.9127 -0.5045 -0.5627 1074TIP3 OH2 3464 1.848 0.558 1.168 -0.3251 0.2403 -0.4196 1074TIP3 H1 3465 1.798 0.478 1.179 0.4622 -0.1026 0.8985 1074TIP3 H2 3466 1.917 0.536 1.105 -1.4461 0.5556 -1.7998 1075TIP3 OH2 3467 0.907 2.865 1.251 -0.0762 -0.4547 -0.1715 1075TIP3 H1 3468 0.975 2.803 1.279 1.6517 0.5417 -1.8746 1075TIP3 H2 3469 0.928 2.882 1.159 -0.3417 2.8058 0.2753 1076TIP3 OH2 3470 4.563 0.514 4.050 -0.5525 -0.1382 0.1738 1076TIP3 H1 3471 4.496 0.447 4.062 -0.3473 -0.3189 0.3130 1076TIP3 H2 3472 4.644 0.465 4.037 -0.3006 0.0791 0.8553 1077TIP3 OH2 3473 0.686 0.534 2.685 -0.4676 -0.1786 -0.1845 1077TIP3 H1 3474 0.765 0.567 2.642 -1.4848 1.1707 -1.1063 1077TIP3 H2 3475 0.718 0.472 2.750 1.3140 -0.0294 -0.8700 1078TIP3 OH2 3476 3.471 0.722 0.762 -0.0898 0.2314 0.4420 1078TIP3 H1 3477 3.503 0.738 0.673 1.2390 0.1537 0.8906 1078TIP3 H2 3478 3.380 0.695 0.749 0.3677 -0.7754 -0.9700 1079TIP3 OH2 3479 0.279 0.326 0.148 0.4963 -0.2038 0.2705 1079TIP3 H1 3480 0.351 0.352 0.205 0.8670 -0.6573 0.0132 1079TIP3 H2 3481 0.221 0.403 0.147 1.6158 0.6650 -0.5444 1080TIP3 OH2 3482 3.733 2.178 1.404 -0.7830 -0.2656 -0.4384 1080TIP3 H1 3483 3.712 2.256 1.454 0.7417 -1.1995 1.8424 1080TIP3 H2 3484 3.792 2.208 1.335 -1.0216 0.7184 -0.2186 1081TIP3 OH2 3485 2.911 2.326 3.146 -0.3641 -0.0258 0.3155 1081TIP3 H1 3486 2.986 2.311 3.203 0.1423 -0.1772 -0.3816 1081TIP3 H2 3487 2.941 2.393 3.084 -0.3685 -0.9737 -0.7525 1082TIP3 OH2 3488 2.173 0.860 0.661 -0.8269 0.4204 -0.0568 1082TIP3 H1 3489 2.149 0.922 0.730 -3.5559 -0.3287 -0.2484 1082TIP3 H2 3490 2.174 0.775 0.704 -2.6494 -0.0679 -0.9193 1083TIP3 OH2 3491 1.907 0.776 0.936 0.1270 -0.2906 -0.7521 1083TIP3 H1 3492 1.816 0.751 0.949 0.5339 -1.3253 0.3217 1083TIP3 H2 3493 1.958 0.708 0.981 1.3319 1.8876 1.4432 1084TIP3 OH2 3494 1.545 3.083 4.779 -0.3276 -0.4253 0.3585 1084TIP3 H1 3495 1.625 3.116 4.821 -1.0067 0.6227 0.8761 1084TIP3 H2 3496 1.577 3.029 4.707 0.8688 -1.9785 1.9724 1085TIP3 OH2 3497 4.692 4.157 0.396 0.2118 -0.2729 0.1080 1085TIP3 H1 3498 4.780 4.183 0.369 0.5582 -0.0756 1.3872 1085TIP3 H2 3499 4.648 4.240 0.416 0.0279 -0.4327 0.3636 1086TIP3 OH2 3500 4.167 2.847 2.944 0.7900 -0.1704 0.4334 1086TIP3 H1 3501 4.088 2.793 2.934 1.1707 -0.7869 0.6872 1086TIP3 H2 3502 4.233 2.787 2.979 1.4030 0.3144 0.1385 1087TIP3 OH2 3503 1.631 3.503 3.682 -0.3881 -0.1070 -0.0351 1087TIP3 H1 3504 1.637 3.481 3.775 -0.0111 -0.6170 -0.1743 1087TIP3 H2 3505 1.546 3.547 3.673 -0.3180 0.1592 0.5898 1088TIP3 OH2 3506 4.274 1.979 3.386 0.2905 0.0716 0.6289 1088TIP3 H1 3507 4.351 1.926 3.364 0.7224 -0.2746 2.6870 1088TIP3 H2 3508 4.259 1.961 3.479 -3.0085 -0.7550 0.0546 1089TIP3 OH2 3509 1.032 0.005 4.567 -0.1011 -0.4437 -0.3643 1089TIP3 H1 3510 1.062 4.776 4.627 -2.1295 0.8329 2.3138 1089TIP3 H2 3511 0.983 4.797 4.500 1.4328 -1.8543 -0.5646 1090TIP3 OH2 3512 2.782 3.598 2.994 -0.1508 0.0882 0.3568 1090TIP3 H1 3513 2.719 3.666 2.969 0.1159 -0.1915 -1.1888 1090TIP3 H2 3514 2.753 3.520 2.945 2.2340 0.3579 -1.6833 1091TIP3 OH2 3515 0.093 3.143 2.016 0.1110 -0.0902 -0.0297 1091TIP3 H1 3516 0.108 3.051 2.036 -2.6447 -0.5264 0.3745 1091TIP3 H2 3517 0.017 3.144 1.958 0.5366 1.9023 -0.6510 1092TIP3 OH2 3518 1.528 4.671 4.229 -0.5245 0.3120 -0.4318 1092TIP3 H1 3519 1.496 4.757 4.256 1.2181 0.6265 0.7723 1092TIP3 H2 3520 1.620 4.685 4.209 -0.1262 -1.3396 0.1117 1093TIP3 OH2 3521 1.674 2.668 3.666 -0.1140 -0.5108 0.4566 1093TIP3 H1 3522 1.760 2.636 3.692 0.3061 0.7476 0.7198 1093TIP3 H2 3523 1.645 2.720 3.741 0.4913 2.0074 -0.9347 1094TIP3 OH2 3524 4.772 0.179 0.791 0.5087 0.0542 0.8993 1094TIP3 H1 3525 4.784 0.143 0.702 -0.0511 1.6090 0.1629 1094TIP3 H2 3526 4.763 0.101 0.846 2.4212 -0.9779 -0.1495 1095TIP3 OH2 3527 4.727 0.795 0.963 0.3309 0.1346 -0.5663 1095TIP3 H1 3528 4.731 0.804 0.868 -1.4503 -0.3080 -0.7018 1095TIP3 H2 3529 4.716 0.702 0.978 -0.4318 0.3167 0.0404 1096TIP3 OH2 3530 1.345 3.311 1.629 -0.4376 0.2274 0.2365 1096TIP3 H1 3531 1.374 3.395 1.663 -0.2843 0.6065 -0.7870 1096TIP3 H2 3532 1.250 3.310 1.646 -0.5158 0.7987 -0.1208 1097TIP3 OH2 3533 2.489 2.838 4.121 0.0463 0.1666 -0.0818 1097TIP3 H1 3534 2.510 2.887 4.201 0.9856 1.9822 -1.3944 1097TIP3 H2 3535 2.566 2.783 4.106 -0.5384 -0.9359 0.7547 1098TIP3 OH2 3536 4.249 2.095 0.508 0.3703 -0.3388 -0.4738 1098TIP3 H1 3537 4.265 2.092 0.413 -0.7269 -0.0862 -0.6799 1098TIP3 H2 3538 4.242 2.188 0.528 1.2323 -0.3662 -0.0215 1099TIP3 OH2 3539 0.383 2.288 3.431 -0.2017 -0.0462 0.7273 1099TIP3 H1 3540 0.294 2.320 3.417 -0.2241 -1.2742 -3.2169 1099TIP3 H2 3541 0.372 2.214 3.491 -2.3181 -1.5865 -1.3311 1100TIP3 OH2 3542 0.141 3.204 3.041 -1.0137 0.3717 -0.1832 1100TIP3 H1 3543 0.047 3.213 3.023 -0.7756 0.3606 -1.4983 1100TIP3 H2 3544 0.184 3.220 2.957 0.1297 -0.2816 0.2477 1101TIP3 OH2 3545 3.632 4.166 3.787 -0.0531 0.3483 -0.3496 1101TIP3 H1 3546 3.551 4.211 3.807 -0.0432 0.0189 0.4612 1101TIP3 H2 3547 3.650 4.188 3.696 -0.8030 0.7990 -0.3936 1102TIP3 OH2 3548 3.503 2.865 2.020 0.6367 0.6599 -0.6552 1102TIP3 H1 3549 3.582 2.834 2.064 0.3757 0.7221 -0.1342 1102TIP3 H2 3550 3.483 2.948 2.064 -0.6724 -0.1659 0.3795 1103TIP3 OH2 3551 3.318 1.523 3.537 0.4211 -0.1148 -0.2076 1103TIP3 H1 3552 3.351 1.524 3.627 -0.1821 1.7799 0.0346 1103TIP3 H2 3553 3.284 1.435 3.525 1.8203 -0.8516 0.9163 1104TIP3 OH2 3554 0.698 1.137 2.919 0.4724 -0.4502 -0.5704 1104TIP3 H1 3555 0.726 1.087 2.843 1.5644 0.3314 -0.7142 1104TIP3 H2 3556 0.780 1.166 2.960 -0.1147 0.4666 0.0007 1105TIP3 OH2 3557 2.211 0.224 3.355 -0.2045 -0.8552 -0.9741 1105TIP3 H1 3558 2.251 0.217 3.441 0.5863 1.6570 -1.0485 1105TIP3 H2 3559 2.266 0.171 3.298 0.9721 -0.2611 -0.4232 1106TIP3 OH2 3560 4.501 4.770 4.487 0.2232 -0.3178 0.4821 1106TIP3 H1 3561 4.583 4.801 4.448 -0.2138 0.7445 0.3611 1106TIP3 H2 3562 4.498 4.677 4.468 2.3174 -0.7948 2.0797 1107TIP3 OH2 3563 1.518 4.062 0.005 0.1876 -0.0602 0.2544 1107TIP3 H1 3564 1.569 4.134 0.041 -0.3004 1.1731 -1.4178 1107TIP3 H2 3565 1.477 4.021 0.082 -1.4710 2.9687 1.1527 1108TIP3 OH2 3566 0.210 2.052 0.334 -0.1977 0.1282 0.5988 1108TIP3 H1 3567 0.131 2.084 0.376 0.4084 -1.0043 2.7549 1108TIP3 H2 3568 0.181 1.982 0.275 -0.8290 -0.0966 1.1734 1109TIP3 OH2 3569 1.024 4.552 0.198 0.5049 0.6393 0.0768 1109TIP3 H1 3570 0.950 4.574 0.142 0.3328 -1.3577 -0.5434 1109TIP3 H2 3571 1.006 4.599 0.280 -2.3784 -1.0543 0.5616 1110TIP3 OH2 3572 1.925 4.721 3.454 0.2060 -0.4738 0.1254 1110TIP3 H1 3573 1.838 4.687 3.473 -0.1078 -0.4930 -1.2221 1110TIP3 H2 3574 1.909 4.792 3.391 1.1429 -0.3451 0.0191 1111TIP3 OH2 3575 0.750 1.629 0.033 -0.1119 -0.1331 -0.3103 1111TIP3 H1 3576 0.785 1.612 0.120 -1.7622 0.9508 0.6234 1111TIP3 H2 3577 0.820 1.676 4.826 0.1234 0.9143 1.0788 1112TIP3 OH2 3578 1.350 3.762 4.033 -0.4599 0.2815 -0.6692 1112TIP3 H1 3579 1.377 3.793 3.946 -1.2931 0.1854 -0.9745 1112TIP3 H2 3580 1.432 3.757 4.083 0.2494 -0.9314 -1.8476 1113TIP3 OH2 3581 2.288 3.574 1.302 -0.4306 -0.2375 0.4723 1113TIP3 H1 3582 2.292 3.485 1.266 1.5848 0.1420 -0.3346 1113TIP3 H2 3583 2.296 3.631 1.226 0.1115 0.6113 1.1552 1114TIP3 OH2 3584 1.315 2.700 0.542 -0.0380 -0.6198 -0.0807 1114TIP3 H1 3585 1.406 2.731 0.541 0.0539 -0.8680 0.3806 1114TIP3 H2 3586 1.266 2.767 0.494 -0.0007 0.7287 1.6522 1115TIP3 OH2 3587 1.883 0.734 0.647 -0.2907 0.0684 -0.4464 1115TIP3 H1 3588 1.866 0.772 0.734 -1.2858 0.7496 -0.9129 1115TIP3 H2 3589 1.921 0.806 0.597 1.0013 -0.5382 -0.3731 1116TIP3 OH2 3590 4.000 3.141 0.693 0.1735 0.1596 0.3496 1116TIP3 H1 3591 4.067 3.099 0.748 0.5445 0.2412 -0.0357 1116TIP3 H2 3592 3.974 3.218 0.743 1.5103 0.9949 -0.1949 1117TIP3 OH2 3593 2.446 2.933 3.498 0.0881 0.4549 -0.1789 1117TIP3 H1 3594 2.372 2.875 3.520 0.1077 0.6274 0.3560 1117TIP3 H2 3595 2.437 2.949 3.404 -1.1548 1.3014 0.0627 1118TIP3 OH2 3596 2.135 2.476 3.492 0.4242 0.3833 0.4854 1118TIP3 H1 3597 2.208 2.536 3.508 -0.5322 1.3857 1.2885 1118TIP3 H2 3598 2.176 2.398 3.456 1.6877 1.6144 -0.8766 1119TIP3 OH2 3599 0.966 1.008 4.678 -0.6856 -0.0998 0.7527 1119TIP3 H1 3600 0.993 1.063 4.604 -0.3630 1.2966 1.8645 1119TIP3 H2 3601 0.887 1.050 4.711 -2.1919 -2.0530 -0.1968 1120TIP3 OH2 3602 0.591 3.067 2.687 0.2278 0.1199 -0.0669 1120TIP3 H1 3603 0.504 3.026 2.686 0.7611 -1.0661 0.3254 1120TIP3 H2 3604 0.640 3.018 2.753 1.1177 0.9561 -0.0840 1121TIP3 OH2 3605 3.855 2.915 1.721 -0.1721 -0.0590 0.1948 1121TIP3 H1 3606 3.820 2.998 1.688 -0.5606 -0.2994 -0.0094 1121TIP3 H2 3607 3.930 2.940 1.775 -1.2152 0.5255 1.4056 1122TIP3 OH2 3608 4.652 3.963 3.365 -0.0009 -0.2389 0.2497 1122TIP3 H1 3609 4.676 3.903 3.435 1.2962 0.9279 0.8626 1122TIP3 H2 3610 4.593 4.027 3.407 -1.3017 -0.9747 -0.3736 1123TIP3 OH2 3611 1.566 2.216 0.357 -0.0785 -0.3773 -0.2029 1123TIP3 H1 3612 1.532 2.194 0.270 -2.0950 -0.8640 0.6547 1123TIP3 H2 3613 1.501 2.275 0.394 0.5252 -0.5231 1.1386 1124TIP3 OH2 3614 4.622 4.637 0.276 -0.1059 0.0949 0.3485 1124TIP3 H1 3615 4.704 4.610 0.234 0.0992 -0.3659 1.0225 1124TIP3 H2 3616 4.640 4.725 0.308 0.4832 -0.3602 1.3496 1125TIP3 OH2 3617 4.538 2.060 0.822 -0.5649 -0.5949 -0.1946 1125TIP3 H1 3618 4.541 2.110 0.740 0.0333 1.0029 0.7641 1125TIP3 H2 3619 4.444 2.049 0.839 -0.7255 0.6271 -0.1964 1126TIP3 OH2 3620 1.499 2.553 4.178 0.3827 -0.2849 0.0135 1126TIP3 H1 3621 1.429 2.513 4.230 -1.5315 -0.7846 -2.7486 1126TIP3 H2 3622 1.513 2.638 4.220 -1.4448 -0.4275 1.0400 1127TIP3 OH2 3623 0.847 2.366 0.340 0.0441 -0.1272 -0.3567 1127TIP3 H1 3624 0.796 2.333 0.265 -0.5110 -0.9805 0.3707 1127TIP3 H2 3625 0.781 2.403 0.399 0.3223 -0.7473 0.3508 1128TIP3 OH2 3626 3.525 4.442 3.482 -0.1795 -0.2971 -0.0119 1128TIP3 H1 3627 3.548 4.508 3.547 1.1897 -0.9692 0.2304 1128TIP3 H2 3628 3.592 4.374 3.492 -0.5796 -0.9366 -1.3795 1129TIP3 OH2 3629 0.879 3.865 2.761 0.3970 -0.2680 0.6142 1129TIP3 H1 3630 0.798 3.817 2.742 0.3945 0.2324 -0.7171 1129TIP3 H2 3631 0.861 3.911 2.843 -1.4553 1.4853 -0.6679 1130TIP3 OH2 3632 3.377 0.183 4.125 0.3457 0.2521 0.1009 1130TIP3 H1 3633 3.374 0.231 4.042 1.8248 -0.2111 -0.2386 1130TIP3 H2 3634 3.374 0.252 4.192 1.3916 0.7816 -0.3678 1131TIP3 OH2 3635 4.480 0.304 1.335 -0.1443 0.1990 -0.2925 1131TIP3 H1 3636 4.444 0.298 1.424 0.6048 1.4723 0.1237 1131TIP3 H2 3637 4.557 0.360 1.344 0.9744 -1.0766 -1.4562 1132TIP3 OH2 3638 0.715 0.828 1.001 -0.1021 0.5820 0.0730 1132TIP3 H1 3639 0.681 0.746 1.037 1.8886 0.1096 1.0694 1132TIP3 H2 3640 0.663 0.896 1.043 0.5043 -0.0773 2.0429 1133TIP3 OH2 3641 3.387 2.376 3.907 0.0808 -0.3291 0.4617 1133TIP3 H1 3642 3.469 2.340 3.938 0.6893 -0.4142 -1.1525 1133TIP3 H2 3643 3.365 2.445 3.970 0.5849 -1.3095 1.7432 1134TIP3 OH2 3644 2.691 2.300 3.946 0.0876 -0.1369 -0.3990 1134TIP3 H1 3645 2.698 2.275 3.853 1.0260 -2.6813 0.2736 1134TIP3 H2 3646 2.651 2.387 3.944 -1.2251 -0.6777 -3.1414 1135TIP3 OH2 3647 2.108 4.752 0.156 0.2001 -0.2724 -0.3232 1135TIP3 H1 3648 2.170 4.807 0.204 -0.8679 -0.0069 0.8188 1135TIP3 H2 3649 2.070 4.695 0.224 -0.8204 -0.4004 -0.9902 1136TIP3 OH2 3650 3.942 2.137 1.876 0.1973 -0.3109 -0.3252 1136TIP3 H1 3651 3.958 2.214 1.822 1.1845 0.2915 0.7605 1136TIP3 H2 3652 3.927 2.066 1.814 1.5007 0.3114 -1.3949 1137TIP3 OH2 3653 3.588 2.855 1.337 -0.1887 0.1567 0.1141 1137TIP3 H1 3654 3.603 2.935 1.386 -0.0352 -1.1053 2.2419 1137TIP3 H2 3655 3.517 2.876 1.277 -0.7902 1.6122 1.2937 1138TIP3 OH2 3656 3.935 1.560 2.297 0.0265 0.0657 0.1583 1138TIP3 H1 3657 4.005 1.543 2.359 1.4545 1.7877 -0.9010 1138TIP3 H2 3658 3.890 1.476 2.288 2.5939 -1.4039 0.0823 1139TIP3 OH2 3659 2.504 2.009 3.862 -0.7374 -0.1009 -0.1649 1139TIP3 H1 3660 2.546 1.932 3.822 -3.1624 -1.5997 -0.0181 1139TIP3 H2 3661 2.522 2.000 3.955 -0.3069 0.0029 -0.2325 1140TIP3 OH2 3662 1.200 0.365 1.431 -0.0840 0.5374 -0.1344 1140TIP3 H1 3663 1.155 0.280 1.427 -0.4617 0.7786 -2.0991 1140TIP3 H2 3664 1.170 0.404 1.512 0.2149 -1.2542 0.9045 1141TIP3 OH2 3665 0.107 1.542 3.127 0.2451 -0.4304 -0.0781 1141TIP3 H1 3666 0.039 1.602 3.094 1.7742 2.0163 0.8885 1141TIP3 H2 3667 0.119 1.569 3.218 1.2341 -2.0635 0.3059 1142TIP3 OH2 3668 2.162 1.073 4.677 -0.4804 0.4762 0.3928 1142TIP3 H1 3669 2.175 1.014 4.751 0.6784 -0.6997 -0.6941 1142TIP3 H2 3670 2.222 1.145 4.693 0.1261 -0.0152 0.3766 1143TIP3 OH2 3671 3.915 0.106 4.433 0.2576 0.1024 -0.1385 1143TIP3 H1 3672 3.959 0.093 4.517 0.7503 1.4002 -0.1785 1143TIP3 H2 3673 3.838 0.160 4.454 -0.7033 -1.1695 -0.2491 1144TIP3 OH2 3674 4.644 2.166 0.164 0.0972 0.1522 0.3873 1144TIP3 H1 3675 4.661 2.085 0.116 -1.0089 -0.5756 1.1724 1144TIP3 H2 3676 4.603 2.138 0.245 -1.5915 1.5467 0.0911 1145TIP3 OH2 3677 2.948 2.918 4.047 0.0682 -0.6472 -0.4350 1145TIP3 H1 3678 2.971 2.825 4.043 -0.0965 -0.6592 -1.5285 1145TIP3 H2 3679 2.869 2.925 3.992 -0.6743 -0.0783 0.6703 1146TIP3 OH2 3680 4.676 0.551 2.422 -0.0450 0.4951 -0.4155 1146TIP3 H1 3681 4.710 0.539 2.333 1.7802 0.7900 0.2094 1146TIP3 H2 3682 4.693 0.467 2.465 -0.7164 0.4324 -0.2598 1147TIP3 OH2 3683 0.777 4.524 0.459 0.0195 -0.1903 0.2896 1147TIP3 H1 3684 0.860 4.568 0.438 0.4058 -1.1265 -0.2065 1147TIP3 H2 3685 0.801 4.432 0.467 -0.5820 -0.2149 2.3585 1148TIP3 OH2 3686 1.103 3.757 3.350 -0.1982 -0.0825 0.1667 1148TIP3 H1 3687 1.073 3.800 3.430 1.1030 0.5668 0.3419 1148TIP3 H2 3688 1.191 3.793 3.335 0.3444 -1.5967 -0.5115 1149TIP3 OH2 3689 4.232 4.308 4.689 -0.1253 0.1683 0.4147 1149TIP3 H1 3690 4.244 4.344 4.777 -1.0842 0.6925 0.3523 1149TIP3 H2 3691 4.320 4.291 4.657 0.2150 -2.1061 2.3052 1150TIP3 OH2 3692 1.470 2.245 3.409 0.1251 0.2789 0.3909 1150TIP3 H1 3693 1.410 2.212 3.477 -0.2686 -0.4146 -0.2667 1150TIP3 H2 3694 1.554 2.203 3.429 0.0353 0.1520 0.5079 1151TIP3 OH2 3695 1.538 4.827 2.506 -0.5171 -0.3391 -0.8745 1151TIP3 H1 3696 1.509 4.776 2.582 -0.5488 1.6467 0.4995 1151TIP3 H2 3697 1.458 0.001 2.455 -0.4939 -1.6876 -1.2919 1152TIP3 OH2 3698 2.508 3.412 0.604 -0.0826 0.1833 -0.5420 1152TIP3 H1 3699 2.467 3.460 0.677 0.2427 1.0308 -0.8973 1152TIP3 H2 3700 2.476 3.457 0.525 1.6352 0.9926 -0.8283 1153TIP3 OH2 3701 4.729 2.852 3.135 -0.3276 -0.0267 -0.1608 1153TIP3 H1 3702 4.800 2.909 3.163 0.0664 -0.5307 -0.1205 1153TIP3 H2 3703 4.737 2.775 3.192 -2.1284 0.7416 1.2367 1154TIP3 OH2 3704 3.305 0.683 4.168 -0.8706 -0.2841 -0.4055 1154TIP3 H1 3705 3.296 0.691 4.263 0.3605 -1.6633 -0.1414 1154TIP3 H2 3706 3.395 0.710 4.151 -1.3343 0.7564 -1.3091 1155TIP3 OH2 3707 2.852 1.277 0.649 0.7281 0.2861 -0.1239 1155TIP3 H1 3708 2.814 1.364 0.653 -1.6063 -0.6688 0.1371 1155TIP3 H2 3709 2.852 1.255 0.556 0.2055 0.1378 -0.0942 1156TIP3 OH2 3710 3.017 0.372 0.183 -0.5100 0.0698 0.1312 1156TIP3 H1 3711 2.971 0.432 0.124 -2.4649 -1.8369 -0.4167 1156TIP3 H2 3712 3.075 0.322 0.125 0.3676 0.6962 0.4390 1157TIP3 OH2 3713 2.257 1.173 4.429 -0.3772 -0.1924 -0.1114 1157TIP3 H1 3714 2.192 1.121 4.476 -0.6299 0.8049 0.6907 1157TIP3 H2 3715 2.290 1.115 4.361 0.1109 -1.7697 1.3943 1158TIP3 OH2 3716 3.504 4.280 2.181 -0.1241 0.3561 0.5986 1158TIP3 H1 3717 3.415 4.301 2.208 0.2943 1.9645 0.8615 1158TIP3 H2 3718 3.559 4.328 2.242 0.9568 -1.2523 0.9454 1159TIP3 OH2 3719 4.769 3.709 1.429 -0.6571 -0.0354 0.3868 1159TIP3 H1 3720 4.821 3.696 1.349 1.5229 5.1796 0.5058 1159TIP3 H2 3721 4.683 3.735 1.397 -1.2232 -2.2642 -0.0254 1160TIP3 OH2 3722 4.451 0.462 2.621 0.2476 0.6739 0.2486 1160TIP3 H1 3723 4.365 0.419 2.620 -0.5827 2.2777 0.0248 1160TIP3 H2 3724 4.488 0.443 2.535 0.6151 -0.9445 0.7353 1161TIP3 OH2 3725 0.145 1.332 3.876 -0.0391 -0.7029 -0.1930 1161TIP3 H1 3726 0.096 1.253 3.853 -0.9840 0.0600 -0.8566 1161TIP3 H2 3727 0.229 1.322 3.833 -0.2272 -1.2592 -0.4335 1162TIP3 OH2 3728 3.555 3.005 0.013 -0.1713 -0.2663 -0.3064 1162TIP3 H1 3729 3.481 2.946 0.019 1.2454 -2.2069 -0.9713 1162TIP3 H2 3730 3.585 3.018 0.103 -0.7578 -0.1837 -0.1234 1163TIP3 OH2 3731 3.035 1.827 2.092 -0.6397 -0.1464 0.3376 1163TIP3 H1 3732 3.036 1.848 2.185 1.4822 -0.0120 0.3372 1163TIP3 H2 3733 3.076 1.902 2.050 -0.1851 -0.8557 -0.5190 1164TIP3 OH2 3734 0.134 3.750 3.936 0.1010 -0.3297 0.8787 1164TIP3 H1 3735 0.172 3.824 3.889 -0.4207 -1.4469 -1.4205 1164TIP3 H2 3736 0.039 3.763 3.931 0.0282 -0.5852 1.4384 1165TIP3 OH2 3737 1.537 1.511 1.724 0.6740 0.7139 0.0312 1165TIP3 H1 3738 1.506 1.573 1.790 -0.0039 -1.5829 2.0046 1165TIP3 H2 3739 1.494 1.540 1.643 -1.2902 1.6066 1.3020 1166TIP3 OH2 3740 1.869 3.350 4.786 -0.2548 0.5979 -0.1976 1166TIP3 H1 3741 1.812 3.401 0.005 -0.1724 1.4761 -0.8605 1166TIP3 H2 3742 1.938 3.412 4.760 0.4246 -0.1532 -0.2227 1167TIP3 OH2 3743 0.883 3.142 1.362 0.1424 -0.3301 0.0944 1167TIP3 H1 3744 0.917 3.055 1.341 -0.4766 -0.5837 0.1170 1167TIP3 H2 3745 0.808 3.153 1.305 -1.1295 -0.7339 1.6256 1168TIP3 OH2 3746 3.289 3.862 1.514 -0.3604 -0.1565 -0.2145 1168TIP3 H1 3747 3.286 3.916 1.434 -0.1197 -0.7040 -0.5956 1168TIP3 H2 3748 3.197 3.842 1.533 -0.4067 -0.1855 -0.4647 1169TIP3 OH2 3749 3.271 4.216 0.786 -0.2653 -0.2348 -0.1676 1169TIP3 H1 3750 3.184 4.255 0.780 -0.3790 -0.6477 -1.5627 1169TIP3 H2 3751 3.325 4.286 0.823 -1.0939 0.1740 0.3099 1170TIP3 OH2 3752 2.378 1.148 3.179 0.8543 -0.0395 -0.3223 1170TIP3 H1 3753 2.305 1.087 3.188 0.7144 0.3790 1.8577 1170TIP3 H2 3754 2.429 1.113 3.105 -0.7948 -1.0835 -1.0296 1171TIP3 OH2 3755 3.967 2.339 2.340 0.5183 0.8137 0.3452 1171TIP3 H1 3756 3.903 2.385 2.394 -2.1376 0.5176 -2.2599 1171TIP3 H2 3757 4.000 2.405 2.280 -0.5760 0.1751 -1.0287 1172TIP3 OH2 3758 2.690 0.539 3.417 -0.2433 -0.0469 -0.2688 1172TIP3 H1 3759 2.784 0.555 3.429 -0.4059 0.5430 0.2187 1172TIP3 H2 3760 2.647 0.616 3.453 -1.0244 -1.3594 1.7841 1173TIP3 OH2 3761 0.925 2.031 2.195 -0.1344 -0.0117 0.4652 1173TIP3 H1 3762 0.841 2.007 2.155 0.4378 0.2362 -0.9548 1173TIP3 H2 3763 0.911 2.118 2.231 -0.1672 0.5548 -0.8579 1174TIP3 OH2 3764 4.715 0.263 3.755 -0.0789 -0.4245 0.4137 1174TIP3 H1 3765 4.716 0.300 3.667 1.2972 -0.4237 0.4189 1174TIP3 H2 3766 4.783 0.311 3.802 -0.8258 -0.3954 1.5037 1175TIP3 OH2 3767 0.952 3.953 1.660 -0.3088 -0.6466 -0.0303 1175TIP3 H1 3768 0.930 4.034 1.613 2.5159 1.9212 2.6249 1175TIP3 H2 3769 1.029 3.919 1.614 -1.4778 -1.9246 -1.1263 1176TIP3 OH2 3770 1.474 4.731 3.342 0.2233 0.1572 -0.0120 1176TIP3 H1 3771 1.408 4.798 3.322 0.5991 0.1897 -1.1935 1176TIP3 H2 3772 1.429 4.671 3.402 -0.0680 1.5359 1.2101 1177TIP3 OH2 3773 1.662 1.080 2.793 0.1435 -0.5808 0.2696 1177TIP3 H1 3774 1.703 1.144 2.734 -0.6563 0.5517 0.9137 1177TIP3 H2 3775 1.588 1.126 2.831 1.0948 -0.9994 2.8134 1178TIP3 OH2 3776 1.241 1.410 1.302 -0.1930 0.1368 0.6566 1178TIP3 H1 3777 1.149 1.395 1.281 -0.3519 0.2127 1.2704 1178TIP3 H2 3778 1.244 1.500 1.335 0.3496 0.6487 -0.7145 1179TIP3 OH2 3779 1.333 3.236 3.259 -0.0246 -0.7969 0.5485 1179TIP3 H1 3780 1.326 3.141 3.249 -0.0255 -0.7110 -0.3486 1179TIP3 H2 3781 1.350 3.249 3.352 0.2773 -1.6943 0.6299 1180TIP3 OH2 3782 2.439 2.378 4.749 0.1737 -0.0689 0.0100 1180TIP3 H1 3783 2.362 2.329 4.779 0.8880 -2.0053 -1.1471 1180TIP3 H2 3784 2.431 2.463 4.792 -2.6391 -0.1677 -0.1276 1181TIP3 OH2 3785 3.781 4.668 0.597 0.2277 0.1199 -0.1474 1181TIP3 H1 3786 3.822 4.745 0.559 -0.5049 0.4444 -0.2923 1181TIP3 H2 3787 3.705 4.651 0.542 -0.1040 -0.1869 0.3927 1182TIP3 OH2 3788 4.661 3.712 4.192 0.0134 0.0538 -0.2813 1182TIP3 H1 3789 4.666 3.751 4.105 -0.7588 0.4699 -0.1468 1182TIP3 H2 3790 4.744 3.736 4.234 0.1494 0.3320 -0.6996 1183TIP3 OH2 3791 2.730 1.766 0.183 0.0570 0.0155 -0.1108 1183TIP3 H1 3792 2.683 1.686 0.159 -2.3860 1.2320 0.3108 1183TIP3 H2 3793 2.756 1.804 0.099 2.0080 -1.5547 -0.3005 1184TIP3 OH2 3794 3.016 4.585 4.403 0.3093 0.3090 -0.4115 1184TIP3 H1 3795 2.938 4.638 4.421 -0.6370 -1.6317 1.7993 1184TIP3 H2 3796 3.090 4.641 4.426 -0.6933 0.2144 3.8507 1185TIP3 OH2 3797 1.650 2.362 4.055 0.0202 -0.1693 -0.4113 1185TIP3 H1 3798 1.583 2.411 4.103 1.9966 0.2921 2.0695 1185TIP3 H2 3799 1.729 2.414 4.067 1.3025 -1.8425 -1.3377 1186TIP3 OH2 3800 3.830 0.296 4.750 0.3905 -0.3406 -0.4974 1186TIP3 H1 3801 3.853 0.320 4.660 -0.3906 -1.6129 -1.0748 1186TIP3 H2 3802 3.739 0.265 4.743 0.2914 -0.3681 0.7506 1187TIP3 OH2 3803 3.964 1.285 4.397 -0.2905 0.2395 0.1227 1187TIP3 H1 3804 3.919 1.326 4.470 -1.7411 0.3444 -0.7821 1187TIP3 H2 3805 4.050 1.262 4.431 0.2851 3.2121 0.9471 1188TIP3 OH2 3806 1.569 1.807 2.319 -0.4819 -0.0851 -0.4121 1188TIP3 H1 3807 1.530 1.791 2.405 -1.1388 -0.1442 -0.7131 1188TIP3 H2 3808 1.494 1.812 2.259 -0.0646 0.4488 -0.9034 1189TIP3 OH2 3809 0.271 2.482 3.756 -0.6873 0.4805 -0.3505 1189TIP3 H1 3810 0.205 2.535 3.712 -1.5850 -0.5530 -0.2930 1189TIP3 H2 3811 0.220 2.423 3.812 0.0867 -2.1243 -2.2026 1190TIP3 OH2 3812 4.710 0.202 1.644 0.0212 -0.3565 -0.7176 1190TIP3 H1 3813 4.759 0.249 1.576 0.6506 0.9804 0.6037 1190TIP3 H2 3814 4.776 0.149 1.689 0.2570 1.1040 0.7753 1191TIP3 OH2 3815 0.513 1.694 2.342 0.1228 -0.0864 -0.4191 1191TIP3 H1 3816 0.597 1.679 2.385 0.0130 0.6422 0.0726 1191TIP3 H2 3817 0.454 1.721 2.413 -0.7015 -1.2057 -0.6570 1192TIP3 OH2 3818 0.254 2.861 4.186 0.4973 0.2583 -0.6430 1192TIP3 H1 3819 0.213 2.852 4.272 0.1421 1.7087 -0.6432 1192TIP3 H2 3820 0.201 2.806 4.128 -0.2491 0.5640 -0.2529 1193TIP3 OH2 3821 2.952 0.436 0.679 0.0844 -0.3049 0.0628 1193TIP3 H1 3822 2.924 0.367 0.739 -1.0274 0.1613 0.0983 1193TIP3 H2 3823 2.966 0.392 0.596 1.5639 -0.9502 0.6151 1194TIP3 OH2 3824 4.283 1.105 1.410 -0.0137 -0.3435 -0.4692 1194TIP3 H1 3825 4.241 1.034 1.362 -0.0792 0.2987 -1.3858 1194TIP3 H2 3826 4.314 1.065 1.490 -1.0400 -1.1633 -0.4630 1195TIP3 OH2 3827 3.422 1.844 4.024 0.2264 0.3018 -0.0813 1195TIP3 H1 3828 3.446 1.763 4.070 0.8558 0.4632 -0.1097 1195TIP3 H2 3829 3.433 1.913 4.090 1.4064 0.5680 -0.5289 1196TIP3 OH2 3830 3.187 3.068 2.685 0.4629 0.3011 0.1491 1196TIP3 H1 3831 3.193 3.137 2.619 -1.8822 0.8648 0.4286 1196TIP3 H2 3832 3.223 3.108 2.764 0.8989 0.5148 -0.1512 1197TIP3 OH2 3833 2.371 1.399 3.241 0.3925 0.0605 -0.3097 1197TIP3 H1 3834 2.448 1.444 3.207 0.7177 -1.0010 -1.0136 1197TIP3 H2 3835 2.390 1.306 3.229 0.5242 -0.4286 2.7163 1198TIP3 OH2 3836 0.206 4.451 1.680 0.4663 -0.7317 -0.1964 1198TIP3 H1 3837 0.287 4.484 1.718 0.4007 0.0116 -0.6887 1198TIP3 H2 3838 0.199 4.361 1.714 0.7004 -0.2896 1.0664 1199TIP3 OH2 3839 4.021 3.068 1.092 -0.2122 0.0040 0.5837 1199TIP3 H1 3840 3.931 3.096 1.079 -0.0892 0.2851 0.3266 1199TIP3 H2 3841 4.026 3.042 1.184 -0.8654 -1.1411 0.3094 1200TIP3 OH2 3842 0.054 4.187 3.857 -0.1920 -0.2999 -0.4292 1200TIP3 H1 3843 0.019 4.263 3.811 1.9209 0.1240 -1.4881 1200TIP3 H2 3844 0.058 4.215 3.949 2.0071 1.5776 -0.9882 1201TIP3 OH2 3845 2.617 3.222 2.664 0.5000 -0.7181 -0.3803 1201TIP3 H1 3846 2.605 3.254 2.574 1.0747 -0.5520 -0.4052 1201TIP3 H2 3847 2.539 3.171 2.682 0.7270 -1.3938 -1.2488 1202TIP3 OH2 3848 1.440 2.491 3.738 -0.4274 0.2935 -0.1394 1202TIP3 H1 3849 1.381 2.556 3.776 -1.2744 -0.1655 -0.6075 1202TIP3 H2 3850 1.482 2.537 3.665 -0.1486 0.6504 0.2436 1203TIP3 OH2 3851 0.169 2.223 0.750 -0.0770 -0.1942 0.0202 1203TIP3 H1 3852 0.185 2.201 0.842 -0.8825 2.4518 0.9016 1203TIP3 H2 3853 0.221 2.160 0.701 2.3048 -0.2495 2.3550 1204TIP3 OH2 3854 2.500 1.394 2.881 -0.5613 -0.6532 -0.4870 1204TIP3 H1 3855 2.524 1.304 2.904 -0.9361 -0.6507 -0.0799 1204TIP3 H2 3856 2.481 1.390 2.787 0.3969 -0.7880 -0.6899 1205TIP3 OH2 3857 0.218 1.609 3.691 -0.1285 -0.1244 -0.2691 1205TIP3 H1 3858 0.129 1.583 3.713 0.2160 -1.1063 0.0170 1205TIP3 H2 3859 0.225 1.700 3.720 -1.2925 0.2383 -1.0653 1206TIP3 OH2 3860 2.991 1.058 2.128 0.4954 -0.7383 -0.0523 1206TIP3 H1 3861 2.998 0.965 2.110 -0.5034 -0.4390 -2.3321 1206TIP3 H2 3862 3.033 1.101 2.053 1.1877 0.6696 1.0786 1207TIP3 OH2 3863 1.078 3.398 2.150 0.3113 -0.4138 0.4718 1207TIP3 H1 3864 1.166 3.413 2.185 2.0592 -1.8578 -2.8954 1207TIP3 H2 3865 1.044 3.486 2.132 1.7582 0.1207 0.2470 1208TIP3 OH2 3866 1.401 1.604 1.508 -0.7390 0.1187 0.0891 1208TIP3 H1 3867 1.458 1.681 1.500 2.0929 -1.7326 1.0700 1208TIP3 H2 3868 1.411 1.557 1.425 1.7374 -1.7460 1.3149 1209TIP3 OH2 3869 2.006 3.140 2.308 0.5173 0.1741 0.0751 1209TIP3 H1 3870 1.929 3.083 2.302 -1.4052 2.6131 -0.4265 1209TIP3 H2 3871 1.994 3.188 2.390 0.2069 2.1835 -1.0691 1210TIP3 OH2 3872 0.554 3.939 3.802 -0.2403 -0.6934 -0.5540 1210TIP3 H1 3873 0.635 3.985 3.779 1.0562 -1.7061 1.7294 1210TIP3 H2 3874 0.495 4.009 3.832 0.9409 -0.2351 0.8093 1211TIP3 OH2 3875 3.636 4.310 2.723 -0.3263 0.3827 -0.0264 1211TIP3 H1 3876 3.628 4.308 2.819 0.5480 0.9387 0.0645 1211TIP3 H2 3877 3.671 4.223 2.701 -2.4131 -0.5206 -0.0573 1212TIP3 OH2 3878 3.948 2.914 3.155 0.0303 0.4159 -0.4638 1212TIP3 H1 3879 3.926 2.942 3.066 0.5744 0.0843 -0.7112 1212TIP3 H2 3880 3.868 2.873 3.188 0.2885 -0.9651 -1.4274 1213TIP3 OH2 3881 2.524 4.771 3.600 0.6878 -0.0044 -0.0887 1213TIP3 H1 3882 2.487 4.806 3.681 0.5176 1.0873 -0.6294 1213TIP3 H2 3883 2.616 4.752 3.622 0.0544 -2.0550 1.0460 1214TIP3 OH2 3884 0.296 4.199 4.285 0.0104 0.2656 0.3501 1214TIP3 H1 3885 0.260 4.135 4.347 0.3081 0.8080 1.1010 1214TIP3 H2 3886 0.326 4.271 4.341 0.1827 0.8144 -0.4435 1215TIP3 OH2 3887 1.338 0.314 2.229 0.1123 0.5037 -0.2704 1215TIP3 H1 3888 1.401 0.380 2.199 0.1126 0.2179 -0.9128 1215TIP3 H2 3889 1.294 0.355 2.304 0.4859 1.0240 -0.3311 1216TIP3 OH2 3890 1.318 0.592 0.599 0.3624 0.0100 0.1650 1216TIP3 H1 3891 1.278 0.518 0.553 1.2715 -0.6091 0.3376 1216TIP3 H2 3892 1.244 0.645 0.629 -0.2796 -0.4870 -0.5296 1217TIP3 OH2 3893 0.302 4.055 0.095 -0.0869 0.4227 -0.4691 1217TIP3 H1 3894 0.343 4.138 0.119 -0.7042 0.2864 1.1501 1217TIP3 H2 3895 0.213 4.061 0.129 -0.6191 -0.3149 -1.6702 1218TIP3 OH2 3896 0.458 0.795 0.050 -0.4854 -0.1788 0.5521 1218TIP3 H1 3897 0.419 0.726 0.103 0.4051 -2.1323 -1.1931 1218TIP3 H2 3898 0.406 0.795 4.808 0.4194 0.2060 -0.0397 1219TIP3 OH2 3899 1.039 4.673 0.898 -0.2633 0.1879 -0.1573 1219TIP3 H1 3900 0.997 4.726 0.831 -0.3717 -0.2806 -0.4674 1219TIP3 H2 3901 1.077 4.599 0.850 -3.1709 -1.9644 0.5793 1220TIP3 OH2 3902 2.197 3.856 4.305 -0.3517 0.0235 -0.3930 1220TIP3 H1 3903 2.191 3.945 4.271 0.8255 0.2390 -0.0837 1220TIP3 H2 3904 2.215 3.801 4.229 2.8002 0.5676 -0.1436 1221TIP3 OH2 3905 0.801 1.472 4.259 -0.1078 0.3380 0.2117 1221TIP3 H1 3906 0.731 1.513 4.310 1.0053 1.5361 0.8489 1221TIP3 H2 3907 0.768 1.472 4.169 -1.6044 -0.6921 0.7280 1222TIP3 OH2 3908 1.405 4.771 1.646 -0.0264 0.0701 0.1379 1222TIP3 H1 3909 1.339 4.822 1.693 0.4430 -0.6929 1.6857 1222TIP3 H2 3910 1.364 4.686 1.631 1.1210 -1.0290 2.6753 1223TIP3 OH2 3911 4.516 3.233 0.388 0.6763 -0.2037 0.7426 1223TIP3 H1 3912 4.547 3.250 0.477 0.8597 1.5473 0.3776 1223TIP3 H2 3913 4.578 3.169 0.353 2.6811 1.5789 0.7848 1224TIP3 OH2 3914 0.418 4.603 1.763 -0.4533 -0.5888 0.5885 1224TIP3 H1 3915 0.415 4.695 1.740 -3.2018 -0.3770 1.4658 1224TIP3 H2 3916 0.449 4.601 1.854 -1.3860 -0.3981 0.9263 1225TIP3 OH2 3917 3.415 4.074 3.541 0.6690 0.2035 -0.9939 1225TIP3 H1 3918 3.462 4.152 3.569 0.5547 0.0240 -0.2517 1225TIP3 H2 3919 3.457 4.048 3.459 1.8198 0.0786 -0.3874 1226TIP3 OH2 3920 0.213 3.302 4.198 -0.2910 0.2182 0.1098 1226TIP3 H1 3921 0.139 3.279 4.254 -2.1104 -0.2612 -2.3021 1226TIP3 H2 3922 0.227 3.224 4.144 1.6191 0.5330 0.0917 1227TIP3 OH2 3923 4.251 1.258 4.488 -0.1224 0.2637 0.6527 1227TIP3 H1 3924 4.329 1.239 4.436 -0.1170 2.4918 -0.2647 1227TIP3 H2 3925 4.264 1.348 4.518 -2.2690 0.6410 0.5779 1228TIP3 OH2 3926 4.806 1.779 1.642 -0.3365 0.0873 0.3306 1228TIP3 H1 3927 0.007 1.698 1.611 -1.3108 -0.8329 1.3942 1228TIP3 H2 3928 4.716 1.776 1.610 -0.3728 0.7609 0.3521 1229TIP3 OH2 3929 1.651 3.762 4.084 -0.5636 0.1566 -0.4635 1229TIP3 H1 3930 1.706 3.724 4.153 -1.0277 1.3743 0.6084 1229TIP3 H2 3931 1.695 3.843 4.059 -1.3870 0.6948 -0.2205 1230TIP3 OH2 3932 0.429 3.674 2.155 0.0024 0.1192 0.0327 1230TIP3 H1 3933 0.428 3.769 2.166 -0.3319 0.6515 -3.3834 1230TIP3 H2 3934 0.522 3.650 2.163 0.4301 1.1560 -1.3817 1231TIP3 OH2 3935 1.697 4.821 0.885 -0.5375 0.1933 -0.1061 1231TIP3 H1 3936 1.701 4.798 0.792 -0.5013 -0.2165 -0.0079 1231TIP3 H2 3937 1.606 0.006 0.900 -0.3098 1.3724 -0.4942 1232TIP3 OH2 3938 1.272 2.665 3.838 0.3528 0.4403 -0.0901 1232TIP3 H1 3939 1.190 2.619 3.823 0.1025 1.1850 -1.0515 1232TIP3 H2 3940 1.256 2.755 3.810 0.9124 1.0837 1.5267 1233TIP3 OH2 3941 2.387 1.744 3.738 -0.0600 -0.6313 -0.0753 1233TIP3 H1 3942 2.433 1.661 3.728 -0.0760 -0.6098 -0.3392 1233TIP3 H2 3943 2.298 1.720 3.762 -0.4868 -0.7525 -1.6832 1234TIP3 OH2 3944 1.690 4.679 4.503 -0.0882 -0.0079 -0.5204 1234TIP3 H1 3945 1.653 4.625 4.433 -1.5027 -0.5767 0.6219 1234TIP3 H2 3946 1.714 4.617 4.571 -1.0897 0.6985 0.5243 1235TIP3 OH2 3947 4.143 3.927 2.396 -0.0694 -0.2376 0.2724 1235TIP3 H1 3948 4.221 3.879 2.369 -0.6094 -0.6814 -0.5163 1235TIP3 H2 3949 4.075 3.860 2.402 -0.9788 0.4820 -1.4281 1236TIP3 OH2 3950 1.479 1.630 2.739 -0.4247 0.6829 -0.4968 1236TIP3 H1 3951 1.448 1.553 2.690 -1.2639 0.7165 -0.0287 1236TIP3 H2 3952 1.464 1.703 2.679 -1.3886 0.7154 -0.2284 1237TIP3 OH2 3953 3.287 4.289 4.466 0.3849 -0.3755 0.4382 1237TIP3 H1 3954 3.367 4.236 4.471 1.2905 0.9231 0.0525 1237TIP3 H2 3955 3.300 4.358 4.531 -1.0718 -0.9540 1.4101 1238TIP3 OH2 3956 0.727 0.270 3.342 -0.1208 -0.1418 0.0645 1238TIP3 H1 3957 0.730 0.312 3.428 -3.6134 2.5992 -0.9286 1238TIP3 H2 3958 0.709 0.178 3.362 0.9172 0.0351 2.2214 1239TIP3 OH2 3959 4.378 1.733 0.854 0.2653 -0.3203 -0.2908 1239TIP3 H1 3960 4.451 1.749 0.914 -0.4555 0.9088 0.3070 1239TIP3 H2 3961 4.415 1.750 0.767 0.5338 0.9613 0.0567 1240TIP3 OH2 3962 2.543 4.583 2.305 0.1316 -0.2159 -0.1946 1240TIP3 H1 3963 2.543 4.532 2.224 -0.5468 -0.7654 0.1409 1240TIP3 H2 3964 2.610 4.650 2.292 -0.2385 -0.0566 -1.3657 1241TIP3 OH2 3965 0.428 2.356 2.317 -0.2313 0.1038 -0.5087 1241TIP3 H1 3966 0.381 2.278 2.347 1.4596 -0.7414 0.0749 1241TIP3 H2 3967 0.418 2.355 2.222 -1.7247 0.1919 -0.3726 1242TIP3 OH2 3968 0.261 2.643 4.805 -0.0954 0.4125 -0.2973 1242TIP3 H1 3969 0.166 2.634 4.815 0.0816 -0.4496 0.8232 1242TIP3 H2 3970 0.293 2.553 4.801 0.6473 0.6985 -1.1044 1243TIP3 OH2 3971 2.698 3.256 0.501 0.0758 0.4863 -0.1732 1243TIP3 H1 3972 2.622 3.314 0.509 -1.0507 -1.1100 1.2064 1243TIP3 H2 3973 2.698 3.228 0.409 -0.1270 1.5973 -0.5313 1244TIP3 OH2 3974 2.432 0.460 4.495 0.0064 0.2578 0.2019 1244TIP3 H1 3975 2.440 0.366 4.506 -2.7544 -0.1820 -0.7473 1244TIP3 H2 3976 2.342 0.473 4.464 0.3457 3.1915 0.1631 1245TIP3 OH2 3977 0.974 1.741 3.726 -0.0346 -0.4377 -0.0820 1245TIP3 H1 3978 1.002 1.829 3.698 1.3965 -0.8396 0.0236 1245TIP3 H2 3979 0.884 1.734 3.695 0.1342 0.7269 -0.9113 1246TIP3 OH2 3980 3.023 2.457 2.071 -0.1561 -0.3689 -0.3836 1246TIP3 H1 3981 2.946 2.404 2.050 0.3539 -1.9917 1.5271 1246TIP3 H2 3982 3.084 2.396 2.113 2.4419 0.7248 -2.2530 1247TIP3 OH2 3983 1.091 3.653 2.737 0.7413 -0.0843 -0.4019 1247TIP3 H1 3984 1.046 3.571 2.761 -1.0751 0.1870 -2.5082 1247TIP3 H2 3985 1.026 3.721 2.754 1.9579 0.8755 0.5723 1248TIP3 OH2 3986 0.568 1.199 3.279 -0.1923 0.1932 0.6826 1248TIP3 H1 3987 0.663 1.200 3.287 -0.1522 -0.1196 0.2709 1248TIP3 H2 3988 0.548 1.276 3.225 -0.0888 -0.3054 -0.0756 1249TIP3 OH2 3989 4.226 3.002 4.367 0.6863 0.2733 0.0363 1249TIP3 H1 3990 4.255 2.978 4.279 1.4580 0.0605 0.3483 1249TIP3 H2 3991 4.208 2.918 4.410 0.9391 0.3526 0.2962 1250TIP3 OH2 3992 3.345 1.458 0.556 -1.0075 0.2774 0.3080 1250TIP3 H1 3993 3.257 1.477 0.587 0.7814 3.8985 4.2782 1250TIP3 H2 3994 3.369 1.533 0.502 -0.4301 -0.8463 -1.0544 1251TIP3 OH2 3995 3.840 3.238 1.976 0.3195 -0.3567 -0.0693 1251TIP3 H1 3996 3.892 3.288 2.038 0.6649 -0.8182 0.0145 1251TIP3 H2 3997 3.904 3.193 1.921 0.0111 -0.7168 -0.1390 1252TIP3 OH2 3998 0.411 4.714 1.034 -0.1987 0.0094 -0.1054 1252TIP3 H1 3999 0.499 4.715 0.996 -0.2089 2.1382 -0.2057 1252TIP3 H2 4000 0.360 4.661 0.974 1.3125 -2.7191 0.8277 1253TIP3 OH2 4001 1.001 3.211 3.838 0.7160 -0.0229 -0.3976 1253TIP3 H1 4002 1.017 3.196 3.745 1.3640 0.7560 -0.4242 1253TIP3 H2 4003 0.968 3.127 3.871 -0.9492 0.1064 -1.6237 1254TIP3 OH2 4004 1.430 3.237 3.538 -0.1793 -0.2864 -0.0158 1254TIP3 H1 4005 1.350 3.271 3.580 0.9670 3.0797 -0.3157 1254TIP3 H2 4006 1.492 3.226 3.611 -0.2339 -0.8699 -0.0514 1255TIP3 OH2 4007 4.722 2.352 4.374 -0.4529 -0.1863 0.2669 1255TIP3 H1 4008 4.818 2.345 4.368 -0.6130 -1.1874 -2.5654 1255TIP3 H2 4009 4.691 2.262 4.378 -1.3220 0.0960 0.1284 1256TIP3 OH2 4010 0.685 2.338 3.717 -0.2981 0.0795 -0.2107 1256TIP3 H1 4011 0.626 2.413 3.724 -2.0102 -1.3722 1.6663 1256TIP3 H2 4012 0.722 2.327 3.805 1.8646 0.1629 -1.0348 1257TIP3 OH2 4013 1.928 2.506 3.128 0.1471 0.1974 0.0682 1257TIP3 H1 4014 1.934 2.457 3.210 0.1601 1.3105 0.7559 1257TIP3 H2 4015 1.834 2.517 3.114 0.1216 -0.6549 -0.4874 1258TIP3 OH2 4016 2.241 0.137 0.546 -0.1024 0.0342 0.0920 1258TIP3 H1 4017 2.149 0.146 0.572 -0.1759 -0.2179 -0.0770 1258TIP3 H2 4018 2.237 0.090 0.462 0.1344 0.7814 -0.3494 1259TIP3 OH2 4019 1.486 2.052 3.734 -0.1894 -0.5086 -1.1666 1259TIP3 H1 4020 1.451 2.000 3.661 0.3914 -0.0482 -1.7897 1259TIP3 H2 4021 1.569 2.085 3.701 -1.0910 1.8348 -1.2517 1260TIP3 OH2 4022 4.066 0.241 1.730 -0.8581 0.6967 0.1419 1260TIP3 H1 4023 4.031 0.325 1.702 -0.5139 1.3620 1.6098 1260TIP3 H2 4024 4.145 0.263 1.779 -1.2389 -0.4020 1.3166 1261TIP3 OH2 4025 4.622 0.480 4.366 0.1900 -0.1408 0.6141 1261TIP3 H1 4026 4.546 0.447 4.319 -0.0814 0.9507 0.2557 1261TIP3 H2 4027 4.671 0.530 4.300 0.7913 -0.1514 1.0431 1262TIP3 OH2 4028 1.269 1.242 4.646 0.0100 -0.4209 -0.3079 1262TIP3 H1 4029 1.178 1.269 4.661 0.0391 -0.6377 0.2787 1262TIP3 H2 4030 1.321 1.314 4.681 0.0736 0.4324 -2.0384 1263TIP3 OH2 4031 3.269 2.483 0.011 0.1088 -0.4584 -0.0372 1263TIP3 H1 4032 3.318 2.559 4.818 0.4682 -0.1943 1.1203 1263TIP3 H2 4033 3.210 2.460 4.777 0.5508 0.4369 -0.6894 1264TIP3 OH2 4034 4.010 0.210 1.320 -0.2712 0.1560 0.5077 1264TIP3 H1 4035 4.072 0.277 1.347 -0.0966 0.3342 -0.2971 1264TIP3 H2 4036 3.974 0.242 1.237 -1.4879 0.0880 0.9831 1265TIP3 OH2 4037 3.303 4.121 2.475 -0.7092 -0.4031 -0.1777 1265TIP3 H1 4038 3.299 4.206 2.430 0.5524 0.2294 0.8327 1265TIP3 H2 4039 3.246 4.132 2.551 -0.5799 -0.4673 -0.0713 1266TIP3 OH2 4040 1.253 2.009 0.752 -0.0525 0.0716 0.3076 1266TIP3 H1 4041 1.313 2.066 0.703 -2.2596 1.4982 -0.9525 1266TIP3 H2 4042 1.276 2.022 0.844 0.2253 2.2275 -0.0208 1267TIP3 OH2 4043 2.116 2.294 0.935 -0.2344 -0.3845 0.2072 1267TIP3 H1 4044 2.023 2.296 0.960 -0.4362 -0.7972 -0.4881 1267TIP3 H2 4045 2.128 2.209 0.893 0.2403 0.0327 -0.5266 1268TIP3 OH2 4046 1.842 1.851 2.385 0.7844 -0.3417 0.4625 1268TIP3 H1 4047 1.747 1.837 2.377 0.5907 0.8962 0.5071 1268TIP3 H2 4048 1.876 1.830 2.298 0.4943 -0.9378 0.4874 1269TIP3 OH2 4049 2.470 4.286 3.016 -0.0328 -0.4600 -0.3261 1269TIP3 H1 4050 2.462 4.226 3.090 1.0371 -0.8065 -0.4859 1269TIP3 H2 4051 2.379 4.312 2.997 -0.3102 -0.1180 1.3013 1270TIP3 OH2 4052 1.052 1.835 2.352 0.4950 0.1183 0.6216 1270TIP3 H1 4053 1.016 1.900 2.291 -0.6796 -0.2402 0.9064 1270TIP3 H2 4054 1.135 1.872 2.380 -0.0807 1.4454 0.6532 1271TIP3 OH2 4055 2.388 0.172 4.576 0.7530 0.3008 0.2725 1271TIP3 H1 4056 2.323 0.126 4.629 0.0863 1.0457 0.1252 1271TIP3 H2 4057 2.472 0.140 4.607 0.3269 -2.1544 -0.8073 1272TIP3 OH2 4058 1.535 3.222 0.481 0.0884 0.6272 0.3580 1272TIP3 H1 4059 1.506 3.310 0.503 -0.1520 0.7525 -0.4251 1272TIP3 H2 4060 1.630 3.230 0.472 0.0101 0.9574 -0.3082 1273TIP3 OH2 4061 4.314 1.156 4.103 -0.1648 -0.1797 -0.3330 1273TIP3 H1 4062 4.221 1.133 4.092 0.3200 -2.3427 -0.4155 1273TIP3 H2 4063 4.349 1.152 4.014 0.2175 -0.4614 -0.1712 1274TIP3 OH2 4064 0.905 4.159 1.485 -0.3136 0.0485 0.3547 1274TIP3 H1 4065 0.960 4.236 1.501 -0.9851 0.2246 2.0264 1274TIP3 H2 4066 0.818 4.195 1.468 -0.2396 -0.2887 -0.8455 1275TIP3 OH2 4067 1.361 3.564 2.677 0.4556 -0.3198 -0.1457 1275TIP3 H1 4068 1.393 3.511 2.750 -0.3779 -0.1799 0.3287 1275TIP3 H2 4069 1.281 3.605 2.710 -0.6215 -1.2014 -1.5090 1276TIP3 OH2 4070 4.228 2.547 3.902 0.2379 -0.0383 -0.1824 1276TIP3 H1 4071 4.154 2.491 3.879 -0.1003 0.0129 0.7643 1276TIP3 H2 4072 4.190 2.616 3.956 0.9381 0.1146 0.1244 1277TIP3 OH2 4073 4.077 4.750 0.747 -0.1778 0.9671 0.2463 1277TIP3 H1 4074 3.989 4.734 0.781 0.1020 -1.0027 0.1330 1277TIP3 H2 4075 4.124 4.787 0.822 -0.7543 0.8197 0.6989 1278TIP3 OH2 4076 3.941 0.607 2.181 -0.4603 0.1507 0.4417 1278TIP3 H1 4077 3.922 0.590 2.274 0.6535 -0.6093 0.5487 1278TIP3 H2 4078 3.953 0.702 2.175 -2.7406 0.5173 0.6286 1279TIP3 OH2 4079 1.799 2.494 0.263 0.5842 -0.1807 0.2188 1279TIP3 H1 4080 1.877 2.536 0.225 0.7307 0.4242 1.1438 1279TIP3 H2 4081 1.820 2.401 0.265 0.5968 -0.2254 -1.0946 1280TIP3 OH2 4082 3.328 3.910 1.205 -0.3397 -0.0469 -0.8115 1280TIP3 H1 4083 3.305 3.927 1.114 -1.5850 -1.0059 -0.7048 1280TIP3 H2 4084 3.320 3.815 1.214 -1.7927 0.1768 0.6763 1281TIP3 OH2 4085 0.669 2.715 3.057 -0.2957 -0.5149 0.1589 1281TIP3 H1 4086 0.583 2.675 3.046 0.0835 -1.4658 0.5526 1281TIP3 H2 4087 0.722 2.648 3.101 0.8598 -0.2259 -0.7417 1282TIP3 OH2 4088 2.669 3.749 4.114 0.6008 -0.3374 0.2918 1282TIP3 H1 4089 2.651 3.664 4.073 1.2449 0.5452 -2.0120 1282TIP3 H2 4090 2.763 3.746 4.133 0.3181 -0.7097 1.7066 1283TIP3 OH2 4091 0.747 0.503 0.456 -0.0997 0.8387 -1.0156 1283TIP3 H1 4092 0.824 0.548 0.491 -0.2543 0.6538 -0.4251 1283TIP3 H2 4093 0.688 0.574 0.428 -2.1588 1.3580 3.5980 1284TIP3 OH2 4094 4.474 4.015 0.298 0.5820 -0.1910 0.4662 1284TIP3 H1 4095 4.541 4.029 0.365 0.1034 -0.6891 1.0545 1284TIP3 H2 4096 4.448 3.924 0.309 -0.6510 0.1729 0.6584 1285TIP3 OH2 4097 4.388 3.502 2.472 -0.4396 0.1246 0.2336 1285TIP3 H1 4098 4.465 3.467 2.427 -0.8370 -0.7062 0.1682 1285TIP3 H2 4099 4.413 3.591 2.498 1.3177 -0.8213 2.0874 1286TIP3 OH2 4100 2.111 1.701 3.763 -0.1919 -1.3406 -0.5105 1286TIP3 H1 4101 2.052 1.736 3.697 1.6228 -0.7210 -1.8904 1286TIP3 H2 4102 2.062 1.631 3.806 -2.2728 -0.1388 -0.8359 1287TIP3 OH2 4103 2.876 2.833 3.057 -0.0242 -0.0425 0.0744 1287TIP3 H1 4104 2.969 2.851 3.044 0.1843 0.4376 1.9439 1287TIP3 H2 4105 2.847 2.795 2.974 1.7876 -0.0401 -0.6042 1288TIP3 OH2 4106 1.505 1.971 3.259 0.1873 0.4534 -0.0904 1288TIP3 H1 4107 1.436 1.992 3.197 0.0635 1.0406 0.2415 1288TIP3 H2 4108 1.528 1.880 3.240 -0.9848 0.1035 0.0907 1289TIP3 OH2 4109 3.183 3.186 0.634 -0.2316 0.2683 0.4878 1289TIP3 H1 4110 3.239 3.131 0.689 0.8425 -0.4867 -1.2811 1289TIP3 H2 4111 3.162 3.132 0.558 -2.0440 1.1231 0.3163 1290TIP3 OH2 4112 1.630 1.189 0.626 0.4840 -0.0939 0.2863 1290TIP3 H1 4113 1.546 1.144 0.617 -0.2490 0.7587 2.2832 1290TIP3 H2 4114 1.610 1.267 0.677 2.6289 -0.2490 1.4778 1291TIP3 OH2 4115 3.092 3.778 1.264 -0.2603 0.1794 -0.0088 1291TIP3 H1 4116 3.113 3.799 1.173 -2.0334 2.2889 -0.0107 1291TIP3 H2 4117 3.072 3.862 1.304 -2.0617 -0.9542 1.6477 1292TIP3 OH2 4118 1.323 0.733 3.119 0.3668 -0.3379 0.3907 1292TIP3 H1 4119 1.275 0.718 3.200 -1.8641 2.2380 -0.3386 1292TIP3 H2 4120 1.257 0.764 3.057 2.9334 3.9792 -0.5365 1293TIP3 OH2 4121 0.102 2.867 1.317 0.1088 0.2934 -0.1528 1293TIP3 H1 4122 0.085 2.846 1.408 2.2358 1.4482 0.5827 1293TIP3 H2 4123 0.029 2.924 1.291 -1.0810 -0.9064 0.4446 1294TIP3 OH2 4124 0.909 0.523 1.634 0.1697 -0.3115 0.2735 1294TIP3 H1 4125 0.889 0.608 1.672 1.8373 0.2526 -0.0263 1294TIP3 H2 4126 0.854 0.518 1.555 -1.3131 -0.3587 1.2554 1295TIP3 OH2 4127 1.649 0.628 2.700 0.3836 0.4519 -0.2136 1295TIP3 H1 4128 1.577 0.606 2.640 0.2769 -0.4471 0.2242 1295TIP3 H2 4129 1.605 0.665 2.776 0.4917 1.2038 -0.5064 1296TIP3 OH2 4130 4.456 2.044 3.732 -0.2696 0.1325 -0.6615 1296TIP3 H1 4131 4.388 1.981 3.707 -0.9813 0.4538 0.4201 1296TIP3 H2 4132 4.414 2.101 3.797 0.3757 1.6875 -1.5384 1297TIP3 OH2 4133 0.413 3.820 2.717 -0.5328 -0.0891 0.1267 1297TIP3 H1 4134 0.420 3.822 2.813 0.9748 -1.4213 0.0843 1297TIP3 H2 4135 0.497 3.855 2.687 -0.2270 -1.4433 -0.6764 1298TIP3 OH2 4136 1.776 1.032 2.259 0.4152 0.1367 0.4667 1298TIP3 H1 4137 1.820 1.074 2.333 -1.2166 1.2640 0.8509 1298TIP3 H2 4138 1.722 1.101 2.221 -1.5097 -1.3246 0.4118 1299TIP3 OH2 4139 2.650 0.138 4.673 -0.1746 0.7321 0.2681 1299TIP3 H1 4140 2.740 0.155 4.647 0.2226 0.1842 1.2383 1299TIP3 H2 4141 2.633 0.201 4.744 0.0161 -0.2755 1.2290 1300TIP3 OH2 4142 2.854 3.136 2.784 -0.6662 0.1426 -0.8506 1300TIP3 H1 4143 2.847 3.041 2.779 -0.9393 0.1060 0.0380 1300TIP3 H2 4144 2.767 3.168 2.762 -0.6767 0.1663 -0.7765 1301TIP3 OH2 4145 3.843 4.514 0.802 0.2640 0.2356 0.1730 1301TIP3 H1 4146 3.845 4.578 0.873 -0.6732 -0.2503 0.6531 1301TIP3 H2 4147 3.824 4.566 0.724 1.8655 0.8576 0.1500 1302TIP3 OH2 4148 4.269 1.991 2.503 -0.5776 0.1025 0.2788 1302TIP3 H1 4149 4.265 1.922 2.438 0.5698 -0.5872 0.9028 1302TIP3 H2 4150 4.316 2.062 2.460 -1.0071 0.1717 -0.0816 1303TIP3 OH2 4151 0.760 4.796 0.940 0.6384 0.2234 0.1535 1303TIP3 H1 4152 0.779 4.729 0.874 -0.7485 -0.1237 0.0765 1303TIP3 H2 4153 0.768 0.040 0.892 0.6176 0.0202 -0.2068 1304TIP3 OH2 4154 4.219 3.137 0.882 0.0630 -0.7559 0.0449 1304TIP3 H1 4155 4.241 3.214 0.935 0.6414 -0.3726 -0.7321 1304TIP3 H2 4156 4.166 3.083 0.940 -0.6339 0.3761 0.5118 1305TIP3 OH2 4157 3.013 2.434 3.730 0.1642 0.5119 -0.3823 1305TIP3 H1 4158 2.948 2.503 3.744 -0.5165 0.0300 -1.0339 1305TIP3 H2 4159 2.972 2.355 3.767 0.0115 0.0366 -1.5163 1306TIP3 OH2 4160 0.885 3.444 1.241 0.1059 0.2769 -0.1592 1306TIP3 H1 4161 0.918 3.506 1.176 1.4639 1.4788 1.5673 1306TIP3 H2 4162 0.927 3.361 1.219 -0.6504 0.2797 -1.6873 1307TIP3 OH2 4163 1.490 1.691 3.259 -0.2305 0.2897 0.1339 1307TIP3 H1 4164 1.395 1.680 3.253 -0.2870 0.4975 0.6396 1307TIP3 H2 4165 1.526 1.610 3.222 -0.5999 0.2126 -0.0621 1308TIP3 OH2 4166 1.441 1.214 2.896 -0.3233 0.1424 -0.3710 1308TIP3 H1 4167 1.420 1.302 2.927 1.5249 0.5651 -0.1522 1308TIP3 H2 4168 1.441 1.160 2.975 -0.5832 0.1468 -0.3698 1309TIP3 OH2 4169 3.796 4.180 4.465 -0.1011 -0.6053 -0.0351 1309TIP3 H1 4170 3.892 4.173 4.473 -0.0607 0.5012 0.6670 1309TIP3 H2 4171 3.778 4.156 4.374 1.1817 2.1794 -1.1369 1310TIP3 OH2 4172 2.139 4.464 4.285 0.0748 0.4840 0.7167 1310TIP3 H1 4173 2.125 4.542 4.339 -1.2590 0.2334 0.7675 1310TIP3 H2 4174 2.055 4.418 4.286 0.8417 -0.9992 0.7396 1311TIP3 OH2 4175 0.965 0.303 0.394 -0.3081 0.4849 -0.1096 1311TIP3 H1 4176 1.051 0.315 0.434 -0.7147 -1.1604 1.3854 1311TIP3 H2 4177 0.931 0.392 0.385 1.7359 1.2181 -1.2766 1312TIP3 OH2 4178 3.468 0.054 2.344 0.2926 -0.0852 0.6795 1312TIP3 H1 4179 3.439 4.827 2.409 0.4892 0.6306 1.5029 1312TIP3 H2 4180 3.396 0.117 2.341 -0.1529 -0.6210 -0.5413 1313TIP3 OH2 4181 4.453 3.398 4.690 0.3203 0.0158 -0.2242 1313TIP3 H1 4182 4.423 3.402 4.781 3.1410 -1.5484 0.9054 1313TIP3 H2 4183 4.377 3.365 4.641 -2.0226 3.0334 1.0285 1314TIP3 OH2 4184 2.894 4.455 3.046 0.2349 -0.7626 0.0813 1314TIP3 H1 4185 2.889 4.370 3.090 0.7699 -0.3013 1.0699 1314TIP3 H2 4186 2.804 4.473 3.020 -0.1670 -0.9095 1.2894 1315TIP3 OH2 4187 0.722 0.900 2.427 0.1307 0.0835 0.1481 1315TIP3 H1 4188 0.799 0.956 2.416 0.1415 -0.0069 -0.2847 1315TIP3 H2 4189 0.750 0.829 2.484 0.1763 0.4111 0.5331 1316TIP3 OH2 4190 3.669 3.852 1.271 -0.0752 -0.5910 0.1069 1316TIP3 H1 4191 3.717 3.832 1.191 1.0200 -1.0808 0.8707 1316TIP3 H2 4192 3.628 3.769 1.296 1.5393 -1.0776 1.3217 1317TIP3 OH2 4193 0.287 3.771 0.742 0.4198 -0.1811 -0.1795 1317TIP3 H1 4194 0.206 3.728 0.714 0.8925 -2.2648 1.3814 1317TIP3 H2 4195 0.281 3.775 0.837 1.2454 1.6366 -0.1531 1318TIP3 OH2 4196 4.105 1.613 2.938 -0.0883 0.4757 -0.1062 1318TIP3 H1 4197 4.032 1.675 2.941 1.1517 1.9535 0.9526 1318TIP3 H2 4198 4.088 1.560 2.860 -1.1171 2.2560 -1.1663 1319TIP3 OH2 4199 0.864 3.039 0.706 -0.1569 0.2627 0.3203 1319TIP3 H1 4200 0.860 3.089 0.625 -1.4681 1.8990 1.3417 1319TIP3 H2 4201 0.774 3.037 0.738 0.3857 -0.0404 1.9172 1320TIP3 OH2 4202 2.628 1.628 1.524 -0.8029 -0.5467 -0.5319 1320TIP3 H1 4203 2.560 1.693 1.505 -0.3950 0.1064 0.1990 1320TIP3 H2 4204 2.670 1.659 1.604 0.6055 -0.7277 -1.1585 1321TIP3 OH2 4205 3.298 2.293 0.424 0.4314 -0.3660 0.0414 1321TIP3 H1 4206 3.324 2.351 0.353 -1.4122 1.0121 0.4081 1321TIP3 H2 4207 3.202 2.300 0.427 0.4755 0.3836 3.2216 1322TIP3 OH2 4208 2.837 4.342 4.246 -0.2456 -0.2525 0.1442 1322TIP3 H1 4209 2.894 4.278 4.290 0.3688 -0.4512 -0.9112 1322TIP3 H2 4210 2.803 4.396 4.318 -0.6150 -1.6193 1.0325 1323TIP3 OH2 4211 0.035 1.055 0.694 -0.0539 -0.0093 0.6027 1323TIP3 H1 4212 4.801 1.057 0.756 1.3607 2.8907 2.4110 1323TIP3 H2 4213 0.002 1.101 0.617 -0.2916 0.9992 1.2820 1324TIP3 OH2 4214 4.707 2.381 1.832 -0.5453 0.4250 -0.7224 1324TIP3 H1 4215 4.760 2.314 1.876 -0.2176 0.8677 -0.4348 1324TIP3 H2 4216 4.649 2.332 1.774 -0.6369 -0.1406 -0.1627 1325TIP3 OH2 4217 1.475 3.132 4.481 0.3440 -0.5423 0.1600 1325TIP3 H1 4218 1.461 3.112 4.388 -1.2614 0.1154 0.2194 1325TIP3 H2 4219 1.387 3.138 4.517 0.9477 -0.6535 1.7175 1326TIP3 OH2 4220 0.000 2.940 2.496 -0.3936 -0.6127 -0.1689 1326TIP3 H1 4221 0.049 2.982 2.567 -0.0967 -1.8690 0.3926 1326TIP3 H2 4222 4.835 3.006 2.427 0.7664 0.0489 0.3741 1327TIP3 OH2 4223 3.280 1.799 1.907 0.3322 0.6867 0.1919 1327TIP3 H1 4224 3.361 1.826 1.863 -0.7730 -0.2863 -2.7109 1327TIP3 H2 4225 3.308 1.730 1.968 1.8521 1.5030 0.4790 1328TIP3 OH2 4226 3.601 4.141 1.094 0.3875 -0.0111 0.2271 1328TIP3 H1 4227 3.509 4.152 1.117 0.3778 0.4464 -0.0229 1328TIP3 H2 4228 3.633 4.076 1.156 -0.2566 -0.6535 -0.1011 1329TIP3 OH2 4229 0.705 3.169 4.461 0.5181 -0.3326 -0.0922 1329TIP3 H1 4230 0.735 3.236 4.523 0.3637 -0.9211 0.6401 1329TIP3 H2 4231 0.624 3.205 4.425 0.2751 -0.2529 0.5239 1330TIP3 OH2 4232 3.054 3.328 3.433 -0.2577 0.3484 0.2317 1330TIP3 H1 4233 3.083 3.417 3.415 -1.8820 1.1125 1.1738 1330TIP3 H2 4234 3.031 3.292 3.347 0.2325 0.8933 -0.1294 1331TIP3 OH2 4235 2.405 2.662 4.801 0.1533 0.2758 0.5358 1331TIP3 H1 4236 2.342 2.663 4.730 0.4922 -0.2566 0.2167 1331TIP3 H2 4237 2.480 2.712 4.769 -0.0451 0.7877 0.8596 1332TIP3 OH2 4238 0.013 0.275 2.646 0.1856 0.0001 0.1156 1332TIP3 H1 4239 4.772 0.261 2.594 1.5736 0.4227 -2.3077 1332TIP3 H2 4240 4.834 0.355 2.695 -1.3687 -0.6672 0.7164 1333TIP3 OH2 4241 0.347 4.591 4.490 -0.4214 -0.2998 0.7388 1333TIP3 H1 4242 0.338 4.569 4.583 0.0035 -0.7874 0.6733 1333TIP3 H2 4243 0.431 4.553 4.465 -0.2210 0.4102 0.3149 1334TIP3 OH2 4244 4.313 2.799 1.685 0.2866 0.1561 -0.3349 1334TIP3 H1 4245 4.262 2.834 1.757 -0.7862 1.0246 -1.4613 1334TIP3 H2 4246 4.317 2.871 1.621 -1.2008 -1.4248 -2.3551 1335TIP3 OH2 4247 3.898 2.636 1.916 0.0967 0.3506 -0.3449 1335TIP3 H1 4248 3.818 2.647 1.865 0.2779 -1.9110 -1.2234 1335TIP3 H2 4249 3.965 2.614 1.851 1.2151 1.1304 0.4967 1336TIP3 OH2 4250 3.932 3.594 4.617 0.5278 0.7185 0.3937 1336TIP3 H1 4251 3.897 3.652 4.684 0.1811 -0.5427 1.3410 1336TIP3 H2 4252 4.007 3.642 4.581 -1.2813 2.8990 -0.7397 1337TIP3 OH2 4253 4.760 3.768 1.711 -0.1190 -0.2321 -0.2143 1337TIP3 H1 4254 4.761 3.768 1.615 0.4646 0.1873 -0.2143 1337TIP3 H2 4255 4.668 3.757 1.734 -0.1898 -1.0177 -0.8195 1338TIP3 OH2 4256 3.378 1.193 2.818 -0.2580 0.4253 -0.1062 1338TIP3 H1 4257 3.401 1.101 2.803 -1.5977 0.4323 -2.7021 1338TIP3 H2 4258 3.441 1.223 2.884 0.8514 -2.0762 0.0628 1339TIP3 OH2 4259 1.856 0.094 3.933 -0.4125 -0.5336 -0.2764 1339TIP3 H1 4260 1.832 0.129 3.847 -0.1982 -0.7118 -0.4100 1339TIP3 H2 4261 1.887 0.005 3.915 2.0795 0.2896 -0.3390 1340TIP3 OH2 4262 2.596 0.779 3.540 0.4661 -0.5963 -0.2331 1340TIP3 H1 4263 2.501 0.767 3.533 0.6039 -1.2327 -1.1582 1340TIP3 H2 4264 2.617 0.753 3.630 0.0237 -2.4157 -0.6200 1341TIP3 OH2 4265 3.285 0.842 2.303 -0.4993 0.0179 0.2828 1341TIP3 H1 4266 3.366 0.864 2.350 0.3188 -3.0037 0.4696 1341TIP3 H2 4267 3.312 0.831 2.212 -0.5129 -1.6118 0.4481 1342TIP3 OH2 4268 2.395 1.749 4.087 -0.1971 0.1252 -0.6234 1342TIP3 H1 4269 2.442 1.790 4.160 -1.6572 0.6233 0.0679 1342TIP3 H2 4270 2.446 1.669 4.069 0.1616 -0.0610 0.9980 1343TIP3 OH2 4271 0.852 3.007 2.416 0.1265 0.3051 0.1059 1343TIP3 H1 4272 0.878 2.963 2.497 -0.3257 -0.7622 -0.3228 1343TIP3 H2 4273 0.844 3.099 2.442 1.5110 0.2319 0.9043 1344TIP3 OH2 4274 4.126 4.751 3.413 0.5659 -0.1164 -0.5965 1344TIP3 H1 4275 4.066 4.795 3.353 1.3910 1.7879 -0.1019 1344TIP3 H2 4276 4.096 4.660 3.414 -2.0231 0.6411 -0.7298 1345TIP3 OH2 4277 2.997 0.860 4.500 -0.1315 0.3892 -0.3175 1345TIP3 H1 4278 3.043 0.873 4.583 0.1142 1.0925 -0.5599 1345TIP3 H2 4279 2.904 0.867 4.523 -0.0355 1.6568 -0.2699 1346TIP3 OH2 4280 1.171 0.096 4.827 -0.0574 0.2480 -0.7665 1346TIP3 H1 4281 1.122 0.091 4.745 0.0809 1.2306 -0.9158 1346TIP3 H2 4282 1.195 0.005 0.007 1.3812 0.1553 -2.7148 1347TIP3 OH2 4283 2.884 4.471 3.640 0.2974 -0.1028 -0.1192 1347TIP3 H1 4284 2.921 4.411 3.576 -1.2503 1.4167 -2.6036 1347TIP3 H2 4285 2.958 4.525 3.668 0.6447 0.7716 -2.5071 1348TIP3 OH2 4286 2.803 1.388 1.451 0.1741 0.0528 -0.1621 1348TIP3 H1 4287 2.864 1.457 1.427 0.4435 -0.6056 -1.4305 1348TIP3 H2 4288 2.727 1.434 1.488 1.4008 0.8793 1.4645 1349TIP3 OH2 4289 4.053 3.559 1.514 0.1527 -0.0497 -0.4636 1349TIP3 H1 4290 4.125 3.525 1.460 -0.0221 -0.3267 -0.5263 1349TIP3 H2 4291 3.976 3.551 1.458 0.1821 0.9169 -0.6632 1350TIP3 OH2 4292 4.651 0.403 3.290 0.2441 -0.4672 0.8244 1350TIP3 H1 4293 4.687 0.319 3.260 0.0951 -0.1866 -0.1522 1350TIP3 H2 4294 4.696 0.469 3.237 -0.7005 -0.0178 0.5586 1351TIP3 OH2 4295 3.111 0.332 3.303 -0.3942 0.0242 -0.7668 1351TIP3 H1 4296 3.147 0.364 3.385 -0.5945 -0.4443 -0.4966 1351TIP3 H2 4297 3.184 0.287 3.260 -0.4275 -0.1836 -0.6073 1352TIP3 OH2 4298 2.938 1.572 2.615 0.1219 -0.0499 -0.0877 1352TIP3 H1 4299 3.005 1.534 2.672 0.7797 0.2752 -0.6273 1352TIP3 H2 4300 2.974 1.564 2.527 -0.3275 0.5957 -0.3389 1353TIP3 OH2 4301 2.107 3.515 3.373 0.1291 0.1308 -0.2443 1353TIP3 H1 4302 2.139 3.598 3.335 2.3686 0.3368 1.8342 1353TIP3 H2 4303 2.150 3.510 3.459 -1.4572 -2.2900 0.5036 1354TIP3 OH2 4304 3.681 4.601 1.243 -0.1848 0.1258 0.0953 1354TIP3 H1 4305 3.732 4.635 1.170 1.6674 -0.5626 1.0109 1354TIP3 H2 4306 3.594 4.642 1.232 0.1718 0.4391 -2.1525 1355TIP3 OH2 4307 4.285 0.913 0.193 0.4309 -0.3478 -0.3600 1355TIP3 H1 4308 4.225 0.845 0.163 0.6495 -0.4637 -0.5439 1355TIP3 H2 4309 4.372 0.878 0.173 0.5091 0.6255 -1.8744 1356TIP3 OH2 4310 0.016 1.120 2.887 0.0555 0.4105 0.4699 1356TIP3 H1 4311 0.003 1.204 2.930 -0.7809 0.5772 -0.0760 1356TIP3 H2 4312 4.793 1.060 2.930 0.9148 -0.0321 1.1153 1357TIP3 OH2 4313 1.405 0.064 1.983 -0.7000 -0.0797 0.0148 1357TIP3 H1 4314 1.452 0.123 1.923 -2.2531 1.0494 -0.1560 1357TIP3 H2 4315 1.313 0.075 1.959 -1.0424 -3.0076 -0.3744 1358TIP3 OH2 4316 0.783 1.164 1.322 0.1959 -0.5977 0.2926 1358TIP3 H1 4317 0.690 1.166 1.342 0.0567 -2.2315 -0.0615 1358TIP3 H2 4318 0.822 1.110 1.391 0.6652 -1.0751 -0.3354 1359TIP3 OH2 4319 0.995 0.592 0.489 0.1110 0.4578 -0.0652 1359TIP3 H1 4320 1.050 0.583 0.412 0.0338 0.6826 -0.1462 1359TIP3 H2 4321 1.027 0.671 0.533 -0.3489 0.7669 -0.2776 1360TIP3 OH2 4322 2.405 2.163 0.633 0.8662 0.2588 -0.0649 1360TIP3 H1 4323 2.380 2.232 0.693 2.2002 0.9230 -0.2385 1360TIP3 H2 4324 2.495 2.140 0.657 0.3130 -1.7426 0.2784 1361TIP3 OH2 4325 0.359 1.331 3.708 -0.4345 -0.0252 -0.3408 1361TIP3 H1 4326 0.425 1.333 3.638 0.5341 1.2786 0.5670 1361TIP3 H2 4327 0.330 1.421 3.716 -0.1426 -0.0486 1.2885 1362TIP3 OH2 4328 3.902 3.195 0.419 -0.2509 0.1812 -0.0950 1362TIP3 H1 4329 3.971 3.133 0.440 -1.2152 -0.6635 0.6979 1362TIP3 H2 4330 3.939 3.281 0.440 0.7710 -0.1891 -0.3174 1363TIP3 OH2 4331 1.486 4.383 2.775 0.4828 -0.7276 0.2690 1363TIP3 H1 4332 1.510 4.305 2.726 2.0254 -2.6045 3.6239 1363TIP3 H2 4333 1.569 4.417 2.808 -0.3972 0.7756 1.0609 1364TIP3 OH2 4334 4.493 2.649 3.964 0.3211 -0.3056 -0.0461 1364TIP3 H1 4335 4.555 2.611 4.027 -0.4136 -0.5855 0.5215 1364TIP3 H2 4336 4.426 2.581 3.952 -0.0041 0.0866 -0.4608 1365TIP3 OH2 4337 0.690 4.604 1.575 -0.4187 0.0463 -0.1516 1365TIP3 H1 4338 0.680 4.543 1.502 0.4668 0.2369 -0.4450 1365TIP3 H2 4339 0.667 4.553 1.653 -2.1648 0.0558 -0.6021 1366TIP3 OH2 4340 1.856 0.049 4.661 0.4289 0.4538 -0.1618 1366TIP3 H1 4341 1.923 4.826 4.693 1.6400 1.7375 -0.1578 1366TIP3 H2 4342 1.827 0.011 4.578 0.1886 -0.8006 0.4606 1367TIP3 OH2 4343 3.287 0.297 2.524 0.4180 -0.6654 0.4275 1367TIP3 H1 4344 3.313 0.383 2.489 1.2984 -1.7293 -1.6672 1367TIP3 H2 4345 3.195 0.308 2.548 0.0055 0.4134 -1.4542 1368TIP3 OH2 4346 2.910 0.269 3.058 0.2077 -0.0335 0.2509 1368TIP3 H1 4347 3.001 0.244 3.042 -0.2440 -0.3760 -2.3859 1368TIP3 H2 4348 2.883 0.313 2.977 -1.8263 0.5229 1.1603 1369TIP3 OH2 4349 1.924 2.659 0.891 0.6384 -0.2337 -0.2528 1369TIP3 H1 4350 1.906 2.746 0.855 0.9361 -0.6296 -1.3847 1369TIP3 H2 4351 1.925 2.601 0.815 0.3814 -1.2429 0.4999 1370TIP3 OH2 4352 2.799 4.246 1.212 -0.0060 0.1395 -0.2147 1370TIP3 H1 4353 2.761 4.331 1.234 0.6767 0.3528 0.1675 1370TIP3 H2 4354 2.808 4.200 1.296 1.0055 0.2793 -0.2306 1371TIP3 OH2 4355 4.419 2.701 0.393 0.2734 0.2784 -0.1657 1371TIP3 H1 4356 4.451 2.751 0.318 0.7175 0.2708 0.0097 1371TIP3 H2 4357 4.326 2.687 0.376 0.6236 -0.7821 -1.3111 1372TIP3 OH2 4358 4.603 1.028 0.803 0.3177 -0.4841 -0.8646 1372TIP3 H1 4359 4.539 1.014 0.734 -0.3510 -0.2977 -0.2983 1372TIP3 H2 4360 4.613 0.943 0.845 2.1488 -1.0553 -2.3642 1373TIP3 OH2 4361 2.155 2.517 4.045 0.1045 0.0208 0.6991 1373TIP3 H1 4362 2.067 2.512 4.081 -0.6843 -2.8345 -1.2725 1373TIP3 H2 4363 2.210 2.476 4.112 -0.1240 1.2310 1.6562 1374TIP3 OH2 4364 1.684 3.992 3.474 0.1656 0.8349 0.1898 1374TIP3 H1 4365 1.626 3.948 3.411 1.0383 -1.2984 0.7690 1374TIP3 H2 4366 1.771 3.987 3.434 0.6645 -0.1816 1.3191 1375TIP3 OH2 4367 0.388 0.142 4.744 -0.1123 -0.4262 -0.1816 1375TIP3 H1 4368 0.299 0.115 4.764 0.4359 -0.7492 2.0899 1375TIP3 H2 4369 0.403 0.219 4.800 1.0089 -0.3206 -0.5921 1376TIP3 OH2 4370 0.745 1.140 4.784 0.1130 0.1167 -0.2545 1376TIP3 H1 4371 0.736 1.157 0.039 1.9016 0.1365 -0.0526 1376TIP3 H2 4372 0.690 1.206 4.742 -1.7363 -0.6968 0.7760 1377TIP3 OH2 4373 4.781 3.080 4.065 -0.5503 -0.1542 -0.8498 1377TIP3 H1 4374 0.032 3.077 4.030 -0.8079 -0.5675 -1.4814 1377TIP3 H2 4375 4.754 2.989 4.070 -1.3346 0.0108 -1.7207 1378TIP3 OH2 4376 4.548 4.298 1.699 0.4557 -0.1703 0.2112 1378TIP3 H1 4377 4.474 4.358 1.713 -0.6699 -1.3924 -0.2000 1378TIP3 H2 4378 4.625 4.353 1.702 -0.5573 1.3654 -0.5276 1379TIP3 OH2 4379 4.572 3.599 2.168 -0.3554 0.0840 0.7179 1379TIP3 H1 4380 4.603 3.564 2.252 0.5672 -1.7837 -0.3477 1379TIP3 H2 4381 4.643 3.583 2.107 -0.5012 2.5394 -0.2347 1380TIP3 OH2 4382 1.049 3.286 0.601 0.1271 0.0237 0.7312 1380TIP3 H1 4383 1.101 3.324 0.530 -0.6480 1.4222 0.8694 1380TIP3 H2 4384 0.965 3.263 0.559 0.5094 -1.4385 0.6898 1381TIP3 OH2 4385 0.967 2.788 3.234 0.2990 -0.1596 0.4277 1381TIP3 H1 4386 1.012 2.781 3.150 -0.0199 0.5998 0.1835 1381TIP3 H2 4387 1.011 2.724 3.291 1.2279 0.0891 0.0038 1382TIP3 OH2 4388 1.888 0.146 2.591 -0.1072 -0.0614 0.3128 1382TIP3 H1 4389 1.964 0.165 2.646 -1.1811 1.0113 1.5129 1382TIP3 H2 4390 1.843 0.231 2.582 0.0136 -0.1895 -2.2591 1383TIP3 OH2 4391 0.098 4.299 0.023 -0.0234 -0.0875 0.4092 1383TIP3 H1 4392 0.065 4.267 0.107 -2.3018 1.7343 0.3083 1383TIP3 H2 4393 0.037 4.262 4.797 0.0525 0.7364 -0.1400 1384TIP3 OH2 4394 1.975 3.321 3.523 -0.3016 0.0305 -0.0124 1384TIP3 H1 4395 1.978 3.236 3.480 -0.6305 0.9675 -2.0254 1384TIP3 H2 4396 2.005 3.383 3.456 -4.1683 2.0451 -0.1700 1385TIP3 OH2 4397 2.025 3.948 2.622 -0.1443 0.5470 -0.3026 1385TIP3 H1 4398 2.030 3.978 2.713 -2.0290 3.3839 -1.0100 1385TIP3 H2 4399 2.098 3.992 2.579 1.9664 -2.2709 0.0099 1386TIP3 OH2 4400 2.735 1.899 4.757 0.3732 -0.6844 0.1631 1386TIP3 H1 4401 2.703 1.854 4.679 2.2803 0.0900 -1.1325 1386TIP3 H2 4402 2.746 1.990 4.729 -0.2295 -0.0851 1.7648 1387TIP3 OH2 4403 1.760 2.807 3.112 0.0523 -0.1099 -0.1585 1387TIP3 H1 4404 1.837 2.765 3.149 0.5940 0.8329 -0.2073 1387TIP3 H2 4405 1.734 2.749 3.039 0.2242 -0.8450 0.3543 1388TIP3 OH2 4406 0.196 1.891 3.793 -0.5006 -0.5969 0.1918 1388TIP3 H1 4407 0.131 1.961 3.801 -0.4012 -0.6528 1.6421 1388TIP3 H2 4408 0.251 1.900 3.870 2.0034 0.2080 -1.5541 1389TIP3 OH2 4409 0.824 1.574 0.296 -0.4322 -0.1465 1.2087 1389TIP3 H1 4410 0.745 1.575 0.350 -0.0688 0.9573 1.7584 1389TIP3 H2 4411 0.886 1.629 0.343 -0.1352 0.9688 -0.3808 1390TIP3 OH2 4412 0.119 1.781 2.181 0.1138 0.0934 -0.3555 1390TIP3 H1 4413 0.095 1.757 2.092 0.8852 -0.8724 -0.3237 1390TIP3 H2 4414 0.143 1.874 2.176 -3.3566 1.1306 -0.3996 1391TIP3 OH2 4415 1.252 3.174 1.207 0.2017 0.2791 -0.2246 1391TIP3 H1 4416 1.193 3.196 1.278 0.8061 -0.1390 0.4115 1391TIP3 H2 4417 1.275 3.082 1.221 1.2537 0.5184 -0.2635 1392TIP3 OH2 4418 3.839 1.040 3.020 0.9677 0.3933 0.2242 1392TIP3 H1 4419 3.918 1.014 2.973 -0.0142 -0.1585 -1.1680 1392TIP3 H2 4420 3.845 0.995 3.104 1.8869 -0.0423 -0.0697 1393TIP3 OH2 4421 1.436 4.122 4.233 0.0292 0.1843 0.2948 1393TIP3 H1 4422 1.512 4.139 4.177 -1.0245 -0.2410 -1.3359 1393TIP3 H2 4423 1.449 4.033 4.266 -0.2873 -0.3148 -0.8899 1394TIP3 OH2 4424 2.021 0.324 0.154 0.0800 -0.0276 0.1664 1394TIP3 H1 4425 1.986 0.395 0.208 1.4468 0.4460 0.4520 1394TIP3 H2 4426 2.008 0.353 0.064 0.1347 0.3236 0.2739 1395TIP3 OH2 4427 4.239 2.975 2.336 0.7369 0.8938 0.7219 1395TIP3 H1 4428 4.158 3.010 2.372 -0.0299 0.5923 -0.6484 1395TIP3 H2 4429 4.281 2.930 2.410 -0.5710 0.6459 1.3349 1396TIP3 OH2 4430 3.678 4.616 2.090 0.1599 -0.0646 0.1897 1396TIP3 H1 4431 3.610 4.656 2.144 0.6180 1.1185 -0.0812 1396TIP3 H2 4432 3.665 4.655 2.003 0.3475 -0.8512 -0.1960 1397TIP3 OH2 4433 0.775 3.442 3.786 0.2711 0.1849 0.0640 1397TIP3 H1 4434 0.829 3.366 3.809 -0.1608 0.5654 2.6288 1397TIP3 H2 4435 0.836 3.516 3.785 0.3608 0.1066 -0.4822 1398TIP3 OH2 4436 3.145 1.165 0.063 -0.1828 -0.3839 0.4342 1398TIP3 H1 4437 3.119 1.212 4.823 0.5125 -0.4451 0.1597 1398TIP3 H2 4438 3.234 1.195 0.081 -1.0549 1.3020 2.4568 1399TIP3 OH2 4439 3.237 1.635 3.296 0.0958 0.1093 -0.2679 1399TIP3 H1 4440 3.265 1.611 3.384 0.5450 0.2566 -0.3672 1399TIP3 H2 4441 3.141 1.625 3.298 0.1700 -0.6136 0.0105 1400TIP3 OH2 4442 1.757 2.653 1.127 0.4627 0.1721 0.5547 1400TIP3 H1 4443 1.779 2.744 1.149 0.1178 0.1717 0.9079 1400TIP3 H2 4444 1.806 2.636 1.047 -0.8188 1.2384 -0.4979 1401TIP3 OH2 4445 1.073 3.348 2.759 -0.3448 -0.7261 -0.0822 1401TIP3 H1 4446 1.162 3.331 2.789 0.1417 0.2464 -0.8983 1401TIP3 H2 4447 1.019 3.338 2.837 0.8153 1.2804 1.0718 1402TIP3 OH2 4448 3.680 1.189 1.449 -0.1718 0.0314 0.1832 1402TIP3 H1 4449 3.665 1.235 1.366 -0.8901 -0.2492 0.1519 1402TIP3 H2 4450 3.607 1.127 1.456 0.9893 -1.4083 0.0280 1403TIP3 OH2 4451 2.305 3.548 0.487 -0.3614 -0.0393 -0.4356 1403TIP3 H1 4452 2.307 3.564 0.581 1.0890 -2.3326 0.0164 1403TIP3 H2 4453 2.225 3.497 0.473 -0.7337 0.5579 -0.5146 1404TIP3 OH2 4454 1.194 0.081 1.789 0.4208 -0.2778 -0.0445 1404TIP3 H1 4455 1.203 0.175 1.804 -1.3687 0.0874 -0.9930 1404TIP3 H2 4456 1.102 0.069 1.766 1.3768 -1.6619 -3.9408 1405TIP3 OH2 4457 4.196 2.796 4.030 0.1125 0.5569 -0.0697 1405TIP3 H1 4458 4.123 2.789 4.091 -0.6191 0.8763 -0.8799 1405TIP3 H2 4459 4.274 2.780 4.083 -0.4710 1.1900 1.0067 1406TIP3 OH2 4460 1.610 3.761 3.339 -0.5686 0.0409 -0.2714 1406TIP3 H1 4461 1.625 3.725 3.251 3.3455 1.2473 -0.2739 1406TIP3 H2 4462 1.634 3.690 3.398 -1.4435 -0.1642 -0.1427 1407TIP3 OH2 4463 0.256 0.888 0.446 -0.0925 0.4330 -0.3682 1407TIP3 H1 4464 0.313 0.905 0.521 1.0036 -0.7909 -0.8788 1407TIP3 H2 4465 0.306 0.919 0.371 -0.3440 -0.1330 -0.7747 1408TIP3 OH2 4466 1.656 2.273 3.780 0.5829 -0.1090 -0.0114 1408TIP3 H1 4467 1.629 2.294 3.870 0.3871 -0.2709 -0.0314 1408TIP3 H2 4468 1.613 2.340 3.726 1.5697 0.6521 0.1130 1409TIP3 OH2 4469 1.580 2.794 0.568 0.5967 -0.1847 0.2316 1409TIP3 H1 4470 1.560 2.779 0.661 0.5304 -0.5763 0.1561 1409TIP3 H2 4471 1.672 2.821 0.568 0.1151 1.5819 0.5791 1410TIP3 OH2 4472 2.116 1.700 2.433 0.1358 0.2613 -0.0613 1410TIP3 H1 4473 2.154 1.752 2.362 -1.4714 -0.0097 -1.1614 1410TIP3 H2 4474 2.029 1.738 2.446 -0.1225 -0.5978 0.7972 1411TIP3 OH2 4475 2.995 1.069 4.310 -0.2943 0.0487 -0.4506 1411TIP3 H1 4476 3.014 0.999 4.373 0.8885 1.2537 0.5774 1411TIP3 H2 4477 3.049 1.047 4.234 0.9506 0.4308 0.3027 1412TIP3 OH2 4478 0.316 2.837 0.401 0.1024 0.1099 0.5376 1412TIP3 H1 4479 0.361 2.804 0.324 0.0321 1.5594 -0.1695 1412TIP3 H2 4480 0.377 2.901 0.439 -0.9256 1.4127 0.1016 1413TIP3 OH2 4481 2.347 4.585 2.798 -0.3361 -0.2593 -0.5407 1413TIP3 H1 4482 2.356 4.667 2.749 -0.1211 -0.4637 -0.8480 1413TIP3 H2 4483 2.255 4.584 2.825 -0.4843 -0.1891 -1.0242 1414TIP3 OH2 4484 0.657 0.726 2.205 -0.8140 0.1314 0.5947 1414TIP3 H1 4485 0.645 0.769 2.290 -1.0336 -0.5694 0.9321 1414TIP3 H2 4486 0.707 0.789 2.153 -0.9321 0.6928 1.1441 1415TIP3 OH2 4487 3.237 0.969 0.373 0.2827 0.1929 -0.4270 1415TIP3 H1 4488 3.157 1.017 0.352 1.0746 1.4051 -0.7386 1415TIP3 H2 4489 3.278 0.951 0.288 0.9418 0.6339 -0.2087 1416TIP3 OH2 4490 4.003 2.378 2.777 0.2636 -0.3695 0.3347 1416TIP3 H1 4491 3.994 2.327 2.858 0.3790 -0.4387 0.3043 1416TIP3 H2 4492 4.039 2.462 2.806 1.4573 -0.8177 0.2239 1417TIP3 OH2 4493 1.743 4.408 3.715 0.1859 0.1720 -0.1076 1417TIP3 H1 4494 1.814 4.377 3.659 -0.5628 0.7812 -1.4638 1417TIP3 H2 4495 1.682 4.335 3.720 -0.9656 0.8929 -2.2532 1418TIP3 OH2 4496 0.667 1.843 0.864 0.6501 -0.4591 0.5779 1418TIP3 H1 4497 0.738 1.809 0.810 0.1023 -0.0320 -0.4462 1418TIP3 H2 4498 0.704 1.920 0.907 -0.2110 2.3657 -3.1557 1419TIP3 OH2 4499 4.538 0.504 2.970 -0.2039 -0.0240 0.2758 1419TIP3 H1 4500 4.453 0.461 2.981 -0.3554 0.1715 -0.0970 1419TIP3 H2 4501 4.523 0.595 2.996 -0.4500 0.3288 -1.0073 1420TIP3 OH2 4502 1.856 3.985 4.031 -0.1882 0.6728 0.2907 1420TIP3 H1 4503 1.812 4.069 4.037 0.9615 1.3560 -0.4816 1420TIP3 H2 4504 1.820 3.944 3.953 -0.2225 0.7657 0.2578 1421TIP3 OH2 4505 1.250 4.535 2.202 0.5512 0.5767 -0.6108 1421TIP3 H1 4506 1.181 4.479 2.166 -1.6941 3.4953 -1.2684 1421TIP3 H2 4507 1.230 4.539 2.296 -0.4155 1.6225 -0.8382 1422TIP3 OH2 4508 3.537 3.892 3.775 -0.4191 -0.2620 -0.0560 1422TIP3 H1 4509 3.543 3.987 3.763 -2.1692 0.0441 1.0759 1422TIP3 H2 4510 3.529 3.858 3.685 0.8536 0.5786 -0.5112 1423TIP3 OH2 4511 1.344 2.787 1.568 -0.4825 0.1974 0.3425 1423TIP3 H1 4512 1.255 2.812 1.545 0.0023 -0.1810 -2.2488 1423TIP3 H2 4513 1.387 2.868 1.594 -1.3467 0.5067 0.8197 1424TIP3 OH2 4514 3.100 2.336 4.663 -0.3191 0.0116 -0.1278 1424TIP3 H1 4515 3.118 2.243 4.677 0.4338 -0.1035 -1.6454 1424TIP3 H2 4516 3.018 2.352 4.708 0.6492 -0.8544 2.0951 1425TIP3 OH2 4517 3.054 0.466 2.562 -0.1750 0.1993 0.0609 1425TIP3 H1 4518 3.124 0.524 2.593 -0.6314 0.0589 1.4111 1425TIP3 H2 4519 2.993 0.525 2.517 0.4981 0.4049 -0.6198 1426TIP3 OH2 4520 0.374 3.691 3.819 0.7296 -0.0897 -0.6487 1426TIP3 H1 4521 0.290 3.706 3.861 0.4279 0.1946 -1.3365 1426TIP3 H2 4522 0.415 3.777 3.812 -0.2563 0.2625 -3.0377 1427TIP3 OH2 4523 1.957 4.247 4.671 -0.7495 0.0652 -0.8599 1427TIP3 H1 4524 2.038 4.229 4.623 -0.0406 2.4681 -0.6600 1427TIP3 H2 4525 1.977 4.221 4.761 -0.4148 0.1208 -0.9174 1428TIP3 OH2 4526 4.804 2.839 3.829 0.2287 -0.3176 0.3933 1428TIP3 H1 4527 4.737 2.902 3.855 0.7121 1.0138 -1.4089 1428TIP3 H2 4528 4.761 2.784 3.764 -0.3123 -2.2167 2.2280 1429TIP3 OH2 4529 0.355 3.137 0.773 -0.2997 -0.8145 -0.3528 1429TIP3 H1 4530 0.295 3.064 0.790 -1.6823 0.2413 -0.5160 1429TIP3 H2 4531 0.335 3.199 0.843 -3.0307 1.7432 -3.1178 1430TIP3 OH2 4532 0.759 2.262 2.187 0.4820 0.2135 0.0336 1430TIP3 H1 4533 0.669 2.268 2.221 0.3657 1.9829 -0.4763 1430TIP3 H2 4534 0.749 2.271 2.092 1.1144 -0.8511 -0.1470 1431TIP3 OH2 4535 2.266 0.761 4.813 0.9881 -0.1063 0.1805 1431TIP3 H1 4536 2.224 0.826 0.032 1.8421 0.5943 0.0306 1431TIP3 H2 4537 2.201 0.746 4.744 0.4322 -0.0697 0.6818 1432TIP3 OH2 4538 1.778 0.905 2.976 -0.3503 -0.3207 -0.3277 1432TIP3 H1 4539 1.775 0.961 2.898 -2.7505 -0.9756 -0.7874 1432TIP3 H2 4540 1.767 0.965 3.050 -0.5913 0.0353 -0.6515 1433TIP3 OH2 4541 2.107 2.752 3.162 0.7023 0.2216 -0.0938 1433TIP3 H1 4542 2.112 2.783 3.252 0.9561 -0.5581 0.1709 1433TIP3 H2 4543 2.044 2.680 3.165 0.4413 0.4218 -0.6080 1434TIP3 OH2 4544 2.427 0.603 3.779 0.1934 0.6574 -0.9071 1434TIP3 H1 4545 2.521 0.595 3.795 -0.4553 -2.0024 2.8404 1434TIP3 H2 4546 2.409 0.535 3.714 0.7523 0.6089 -1.0186 1435TIP3 OH2 4547 0.867 0.103 0.212 0.3888 0.4514 0.3486 1435TIP3 H1 4548 0.864 0.174 0.148 1.5628 0.0945 -0.1303 1435TIP3 H2 4549 0.947 0.119 0.261 1.2098 -1.0558 -0.4143 1436TIP3 OH2 4550 4.242 4.674 3.723 0.0767 -0.1120 0.2599 1436TIP3 H1 4551 4.191 4.744 3.682 0.2600 0.5473 1.1251 1436TIP3 H2 4552 4.208 4.670 3.813 0.5261 -0.6864 0.4057 1437TIP3 OH2 4553 1.220 2.731 0.222 0.3289 0.5207 -0.0079 1437TIP3 H1 4554 1.309 2.767 0.222 0.3923 0.4541 -1.7226 1437TIP3 H2 4555 1.173 2.782 0.288 0.8928 2.5364 -1.0902 1438TIP3 OH2 4556 1.550 2.253 1.170 0.5545 -0.6028 -0.0562 1438TIP3 H1 4557 1.473 2.299 1.202 -1.3762 -1.7354 -2.6977 1438TIP3 H2 4558 1.609 2.250 1.245 -1.0960 2.0520 1.5215 1439TIP3 OH2 4559 2.638 1.525 0.111 0.3027 0.0889 -0.1602 1439TIP3 H1 4560 2.599 1.545 0.026 0.1110 -0.4527 -0.2019 1439TIP3 H2 4561 2.654 1.431 0.109 0.3117 0.0735 0.3943 1440TIP3 OH2 4562 0.993 4.822 3.445 0.4711 -0.6033 -0.2039 1440TIP3 H1 4563 0.996 4.767 3.524 2.3045 -0.9215 -0.4370 1440TIP3 H2 4564 1.016 0.071 3.477 -0.0940 -0.4497 -0.2024 1441TIP3 OH2 4565 4.790 2.541 4.813 0.0408 -0.1073 -0.2460 1441TIP3 H1 4566 0.014 2.501 0.035 -1.1847 0.4265 1.4405 1441TIP3 H2 4567 4.705 2.505 0.000 -0.4277 -0.5890 -2.2959 1442TIP3 OH2 4568 3.409 3.186 4.680 -0.4308 0.0921 0.1733 1442TIP3 H1 4569 3.482 3.166 4.738 0.0644 -4.5861 -1.6226 1442TIP3 H2 4570 3.449 3.201 4.595 -1.3945 0.4779 -0.2259 1443TIP3 OH2 4571 1.892 0.749 0.098 0.2648 -0.0367 -0.3249 1443TIP3 H1 4572 1.840 0.668 0.103 0.2517 0.0201 0.6299 1443TIP3 H2 4573 1.832 0.817 0.128 0.4989 0.2183 -0.4371 1444TIP3 OH2 4574 1.638 0.170 2.145 -0.1571 -0.0723 0.7587 1444TIP3 H1 4575 1.636 0.077 2.170 0.6538 -1.2228 -2.8622 1444TIP3 H2 4576 1.555 0.184 2.101 0.3262 0.5093 0.0203 1445TIP3 OH2 4577 2.332 4.556 1.929 0.0938 -0.4211 0.2606 1445TIP3 H1 4578 2.283 4.522 2.003 -0.8268 0.4646 0.0843 1445TIP3 H2 4579 2.285 4.524 1.852 -0.7155 1.0727 0.0923 1446TIP3 OH2 4580 4.076 2.008 0.106 0.1868 0.0096 -0.2162 1446TIP3 H1 4581 4.139 2.070 0.144 -0.3945 0.4093 0.1071 1446TIP3 H2 4582 4.000 2.013 0.164 0.6042 -1.9689 0.5637 1447TIP3 OH2 4583 1.718 3.440 3.409 -0.7739 -0.0940 -0.8235 1447TIP3 H1 4584 1.698 3.436 3.502 2.0023 -2.2797 -0.1519 1447TIP3 H2 4585 1.801 3.489 3.405 -1.2568 0.6400 -2.2429 1448TIP3 OH2 4586 4.827 0.279 0.326 0.3071 0.2625 -0.1439 1448TIP3 H1 4587 4.781 0.348 0.374 0.2717 -0.0319 0.2489 1448TIP3 H2 4588 0.044 0.326 0.264 1.5209 0.7212 1.2158 1449TIP3 OH2 4589 3.014 4.278 3.498 -0.2995 0.2006 0.0077 1449TIP3 H1 4590 3.086 4.301 3.557 -0.2833 -0.6186 0.3117 1449TIP3 H2 4591 3.056 4.267 3.412 0.0217 -0.7718 0.2828 1450TIP3 OH2 4592 1.570 4.706 3.841 -0.1969 -0.1127 0.1255 1450TIP3 H1 4593 1.541 4.731 3.753 -0.3595 1.1189 0.5150 1450TIP3 H2 4594 1.493 4.716 3.895 0.0864 -0.1746 0.5426 1451TIP3 OH2 4595 0.261 1.553 1.242 -0.1620 0.2019 -0.4797 1451TIP3 H1 4596 0.284 1.473 1.194 -0.8687 -2.6881 3.4646 1451TIP3 H2 4597 0.165 1.548 1.251 -0.2822 1.8318 -0.5642 1452TIP3 OH2 4598 4.169 3.682 1.011 0.1893 -0.2976 -0.2608 1452TIP3 H1 4599 4.261 3.705 1.008 0.3182 -0.6966 0.3945 1452TIP3 H2 4600 4.130 3.747 1.070 0.0046 0.0165 -0.7264 1453TIP3 OH2 4601 2.203 4.499 3.716 0.0059 0.4792 0.4848 1453TIP3 H1 4602 2.249 4.571 3.760 -1.9769 1.9288 0.3448 1453TIP3 H2 4603 2.164 4.540 3.639 0.7984 -1.3315 -0.9295 1454TIP3 OH2 4604 3.844 3.774 4.348 0.0172 0.1584 -0.0950 1454TIP3 H1 4605 3.915 3.769 4.413 -1.5113 -1.4543 1.5988 1454TIP3 H2 4606 3.777 3.827 4.390 -0.9453 -0.7838 -0.3964 1455TIP3 OH2 4607 0.392 1.428 4.134 -0.1973 -0.4021 0.0566 1455TIP3 H1 4608 0.444 1.378 4.072 -2.5030 -2.2026 -0.5808 1455TIP3 H2 4609 0.341 1.488 4.079 -1.2055 -1.0088 0.2979 1456TIP3 OH2 4610 3.617 0.790 2.119 0.0286 -0.4153 -0.4883 1456TIP3 H1 4611 3.658 0.826 2.040 0.9778 -1.5569 -0.5391 1456TIP3 H2 4612 3.603 0.866 2.175 1.7553 0.1033 -0.6985 1457TIP3 OH2 4613 3.200 3.017 3.616 -0.0063 -0.0050 0.4055 1457TIP3 H1 4614 3.130 2.952 3.616 0.0291 -0.1209 -1.5932 1457TIP3 H2 4615 3.213 3.039 3.708 -1.1719 -1.5768 0.9900 1458TIP3 OH2 4616 2.974 4.713 2.584 -0.0514 0.6329 0.1013 1458TIP3 H1 4617 3.034 4.709 2.659 0.0564 -0.5755 -0.0425 1458TIP3 H2 4618 3.030 4.741 2.511 0.5416 -1.1865 -0.1956 1459TIP3 OH2 4619 4.285 3.463 1.830 -0.2427 0.0818 -0.3437 1459TIP3 H1 4620 4.307 3.431 1.918 0.1398 -0.9163 -0.7845 1459TIP3 H2 4621 4.254 3.552 1.844 -1.5943 -0.5518 0.9814 1460TIP3 OH2 4622 2.246 1.328 2.934 -0.0342 -1.0886 -0.1962 1460TIP3 H1 4623 2.337 1.353 2.917 -0.2617 -0.9718 -1.3601 1460TIP3 H2 4624 2.252 1.246 2.983 0.7133 0.1906 1.9963 1461TIP3 OH2 4625 1.853 0.837 4.369 0.0624 -0.0719 0.3962 1461TIP3 H1 4626 1.836 0.743 4.364 0.0791 -0.0141 -1.9626 1461TIP3 H2 4627 1.899 0.857 4.288 1.1009 1.7993 1.3738 1462TIP3 OH2 4628 3.483 2.941 1.760 -0.4172 -0.4268 0.5050 1462TIP3 H1 4629 3.533 3.022 1.766 0.3983 -0.9760 1.2288 1462TIP3 H2 4630 3.495 2.898 1.844 -1.9843 -0.6604 0.6490 1463TIP3 OH2 4631 3.781 3.500 4.312 -0.4745 -0.4018 -0.4667 1463TIP3 H1 4632 3.735 3.486 4.394 -0.2259 -2.1341 -0.5819 1463TIP3 H2 4633 3.814 3.590 4.317 -1.3794 -0.1289 0.8478 1464TIP3 OH2 4634 4.804 4.033 3.145 0.1771 -0.2326 0.4402 1464TIP3 H1 4635 4.755 4.014 3.065 -1.4525 -0.5386 1.4634 1464TIP3 H2 4636 4.751 3.994 3.215 2.3819 -1.4022 1.5402 1465TIP3 OH2 4637 0.010 1.180 1.810 -0.3155 -0.2864 -0.0695 1465TIP3 H1 4638 4.762 1.146 1.785 0.3558 -2.9576 0.8388 1465TIP3 H2 4639 0.010 1.177 1.906 0.3344 0.9571 -0.0213 1466TIP3 OH2 4640 0.358 0.045 0.475 0.3537 0.3354 0.0050 1466TIP3 H1 4641 0.385 0.135 0.459 0.1944 0.7133 1.6973 1466TIP3 H2 4642 0.335 0.043 0.568 0.7059 -1.5346 0.0894 1467TIP3 OH2 4643 0.042 1.476 1.043 0.0536 -0.0890 0.3017 1467TIP3 H1 4644 0.014 1.406 0.985 -0.2871 0.4746 -0.2257 1467TIP3 H2 4645 4.812 1.482 1.109 0.8934 -1.3544 1.3320 1468TIP3 OH2 4646 1.686 0.754 4.588 0.4007 0.1704 0.3221 1468TIP3 H1 4647 1.746 0.783 4.519 -0.2587 0.5427 -0.1039 1468TIP3 H2 4648 1.682 0.827 4.649 -0.4228 0.5774 -0.1956 1469TIP3 OH2 4649 1.684 2.562 2.900 0.3808 -0.3376 0.1568 1469TIP3 H1 4650 1.709 2.550 2.809 1.0345 1.5756 0.0303 1469TIP3 H2 4651 1.691 2.474 2.939 -2.4166 -1.7317 -2.1253 1470TIP3 OH2 4652 3.930 3.843 1.889 0.2015 0.0957 0.2061 1470TIP3 H1 4653 3.931 3.841 1.793 -1.1366 -0.0945 0.1863 1470TIP3 H2 4654 3.947 3.935 1.911 -1.2394 0.4996 -0.2677 1471TIP3 OH2 4655 0.504 1.757 3.273 0.2328 0.3646 -0.4498 1471TIP3 H1 4656 0.475 1.841 3.310 -1.3431 -0.2823 -0.1430 1471TIP3 H2 4657 0.460 1.752 3.189 -0.3830 -0.5327 -0.0900 1472TIP3 OH2 4658 1.073 2.812 1.573 0.1222 0.3827 0.1124 1472TIP3 H1 4659 1.043 2.726 1.601 -0.7297 0.5777 -0.1576 1472TIP3 H2 4660 1.055 2.869 1.649 0.8360 0.2951 0.3512 1473TIP3 OH2 4661 4.041 0.698 4.635 -0.3837 -0.2548 0.1792 1473TIP3 H1 4662 4.045 0.789 4.606 -0.8419 -0.2591 0.0909 1473TIP3 H2 4663 4.083 0.649 4.565 -0.8588 -0.1924 -0.1518 1474TIP3 OH2 4664 1.985 1.337 2.148 -0.1769 0.6478 0.0732 1474TIP3 H1 4665 1.899 1.295 2.139 -0.1608 0.4493 0.8042 1474TIP3 H2 4666 1.982 1.380 2.233 0.5059 0.5112 0.1738 1475TIP3 OH2 4667 2.156 2.133 3.000 0.0190 0.0617 -0.1042 1475TIP3 H1 4668 2.069 2.173 3.000 -0.2215 -0.2493 2.6730 1475TIP3 H2 4669 2.147 2.058 2.941 -2.4926 -1.5376 2.0587 1476TIP3 OH2 4670 1.552 4.409 0.784 0.0332 0.6949 0.1601 1476TIP3 H1 4671 1.492 4.442 0.851 0.5783 0.3695 0.8222 1476TIP3 H2 4672 1.614 4.354 0.832 -0.3503 -0.6372 -0.7938 1477TIP3 OH2 4673 2.906 4.059 3.634 -0.4472 0.1202 -0.1507 1477TIP3 H1 4674 2.956 4.134 3.601 0.9896 -0.2298 1.1249 1477TIP3 H2 4675 2.941 4.043 3.722 -2.5683 -0.3863 0.6808 1478TIP3 OH2 4676 4.769 4.390 3.705 0.0065 0.2225 0.1913 1478TIP3 H1 4677 4.766 4.477 3.746 0.1874 0.3265 -0.0168 1478TIP3 H2 4678 0.003 4.395 3.643 -0.1241 -0.0091 0.0186 1479TIP3 OH2 4679 0.549 4.136 2.363 0.3453 -0.0683 -0.1678 1479TIP3 H1 4680 0.453 4.132 2.365 0.2488 0.0711 -2.4696 1479TIP3 H2 4681 0.570 4.225 2.393 0.0148 -1.0023 3.3693 1480TIP3 OH2 4682 2.387 3.038 0.567 0.4012 -0.3302 0.1081 1480TIP3 H1 4683 2.400 3.077 0.481 -0.1042 -0.6963 -0.1358 1480TIP3 H2 4684 2.391 3.112 0.628 -0.5026 0.0965 -0.3443 1481TIP3 OH2 4685 4.104 1.910 1.543 -0.2951 0.2064 -0.4017 1481TIP3 H1 4686 4.199 1.915 1.536 -0.1517 -0.5453 0.6999 1481TIP3 H2 4687 4.077 1.848 1.475 0.2733 -1.3946 0.7605 1482TIP3 OH2 4688 4.756 4.582 0.763 -0.3455 0.1755 -0.5924 1482TIP3 H1 4689 4.753 4.538 0.848 2.4208 0.6918 -0.1431 1482TIP3 H2 4690 4.775 4.674 0.784 1.3194 0.1381 -1.7510 1483TIP3 OH2 4691 2.616 1.287 2.020 -0.2127 -0.5672 0.2575 1483TIP3 H1 4692 2.634 1.363 2.076 1.3740 0.0925 -1.0214 1483TIP3 H2 4693 2.601 1.215 2.080 0.9192 0.2156 1.5377 1484TIP3 OH2 4694 1.882 1.624 0.232 0.0900 0.3188 -0.3709 1484TIP3 H1 4695 1.905 1.645 0.142 1.1744 0.9728 0.0256 1484TIP3 H2 4696 1.945 1.556 0.257 -1.6107 -1.5010 -0.7645 1485TIP3 OH2 4697 4.515 1.397 2.943 -0.1979 -0.0039 -0.6247 1485TIP3 H1 4698 4.595 1.357 2.978 -1.2736 -0.7042 1.2189 1485TIP3 H2 4699 4.484 1.335 2.878 0.6654 0.2031 -1.2498 1486TIP3 OH2 4700 1.623 1.890 1.684 0.2543 -0.0924 0.4516 1486TIP3 H1 4701 1.563 1.941 1.739 2.0070 1.3765 1.0859 1486TIP3 H2 4702 1.579 1.886 1.598 -0.8344 0.7516 0.9457 1487TIP3 OH2 4703 2.706 3.634 0.417 -0.1698 0.2138 -0.1634 1487TIP3 H1 4704 2.800 3.614 0.413 -0.1279 0.6048 -1.6958 1487TIP3 H2 4705 2.702 3.725 0.447 -0.0065 0.4649 -0.8779 1488TIP3 OH2 4706 4.058 0.759 0.154 -0.3829 0.1192 -0.1371 1488TIP3 H1 4707 4.077 0.690 0.218 -0.8501 0.6988 0.6476 1488TIP3 H2 4708 4.071 0.718 0.069 0.1223 -0.7090 0.3328 1489TIP3 OH2 4709 1.307 1.010 1.816 -0.2325 -0.1067 -0.6189 1489TIP3 H1 4710 1.360 1.081 1.852 -0.0374 0.8419 -2.6462 1489TIP3 H2 4711 1.359 0.975 1.744 -0.8628 -1.5251 -0.4220 1490TIP3 OH2 4712 2.065 0.774 0.305 0.4549 -0.6396 -0.1226 1490TIP3 H1 4713 1.986 0.767 0.252 0.1549 0.2782 0.1744 1490TIP3 H2 4714 2.035 0.810 0.389 0.6725 -3.5755 1.3317 1491TIP3 OH2 4715 3.713 0.401 2.265 0.5504 0.3988 0.3272 1491TIP3 H1 4716 3.728 0.491 2.234 -2.1134 0.8829 0.2016 1491TIP3 H2 4717 3.716 0.408 2.360 0.8728 0.5032 0.3121 1492TIP3 OH2 4718 2.923 0.086 3.291 0.1353 0.2657 0.3423 1492TIP3 H1 4719 2.844 0.093 3.236 -0.6434 0.5536 1.4653 1492TIP3 H2 4720 2.979 0.158 3.260 0.4884 -0.6516 -1.2497 1493TIP3 OH2 4721 2.463 1.619 1.037 -0.0578 0.4889 0.2961 1493TIP3 H1 4722 2.547 1.577 1.016 0.8873 1.3433 2.1419 1493TIP3 H2 4723 2.444 1.592 1.126 -1.5534 0.6571 0.0490 1494TIP3 OH2 4724 2.898 3.445 1.891 -0.2044 0.2786 -0.1786 1494TIP3 H1 4725 2.813 3.413 1.921 -0.1719 -0.7741 -1.1335 1494TIP3 H2 4726 2.907 3.409 1.803 1.1542 0.5255 -0.1616 1495TIP3 OH2 4727 0.515 0.330 0.374 0.1399 -0.9831 -0.2969 1495TIP3 H1 4728 0.590 0.377 0.409 -1.2595 2.0592 -1.0673 1495TIP3 H2 4729 0.550 0.245 0.348 3.5099 0.5786 -1.4422 1496TIP3 OH2 4730 4.668 0.710 1.504 -0.0489 -0.6579 -0.3209 1496TIP3 H1 4731 4.684 0.672 1.418 -0.4632 -0.1983 -0.6044 1496TIP3 H2 4732 4.728 0.784 1.509 1.7791 -2.1015 0.7849 1497TIP3 OH2 4733 1.889 1.891 1.522 -0.2422 0.2544 0.0025 1497TIP3 H1 4734 1.848 1.956 1.466 0.4814 0.1159 -0.7112 1497TIP3 H2 4735 1.869 1.807 1.480 -0.1463 0.1098 0.2436 1498TIP3 OH2 4736 3.846 4.577 3.979 0.4878 -0.1657 -0.1234 1498TIP3 H1 4737 3.833 4.596 4.072 0.8787 0.0210 -0.1025 1498TIP3 H2 4738 3.758 4.563 3.945 0.3486 -0.3496 0.2979 1499TIP3 OH2 4739 1.478 2.508 1.956 0.2366 0.1107 0.3667 1499TIP3 H1 4740 1.385 2.503 1.934 0.0724 -0.5633 1.1374 1499TIP3 H2 4741 1.484 2.464 2.041 1.4272 -0.8499 -0.1842 1500TIP3 OH2 4742 1.439 2.889 0.101 -0.1339 -0.3043 0.1859 1500TIP3 H1 4743 1.456 2.918 0.190 0.7071 -0.3239 0.0383 1500TIP3 H2 4744 1.467 2.962 0.046 -1.3799 0.0183 -0.0381 1501TIP3 OH2 4745 2.058 0.342 3.692 0.0070 -0.8246 0.4356 1501TIP3 H1 4746 2.110 0.261 3.697 -2.3530 -2.3806 2.2159 1501TIP3 H2 4747 2.092 0.397 3.763 1.2417 -0.4459 -0.4145 1502TIP3 OH2 4748 4.122 3.694 4.461 0.5692 -0.2132 -0.0912 1502TIP3 H1 4749 4.111 3.754 4.387 1.6351 0.9956 0.6958 1502TIP3 H2 4750 4.216 3.674 4.461 0.0781 -3.2049 -1.2852 1503TIP3 OH2 4751 0.945 1.559 4.556 -0.0874 0.1993 -0.4178 1503TIP3 H1 4752 0.902 1.599 4.481 1.9254 -0.0535 -1.7734 1503TIP3 H2 4753 0.936 1.623 4.626 -2.5925 0.1577 -0.6185 1504TIP3 OH2 4754 4.825 0.908 4.304 -0.3078 0.3410 0.4293 1504TIP3 H1 4755 4.830 0.816 4.280 -1.0968 0.7595 -1.5684 1504TIP3 H2 4756 0.059 0.949 4.256 -0.4527 0.8788 0.6631 1505TIP3 OH2 4757 1.487 0.342 3.499 0.3224 -0.4146 0.1252 1505TIP3 H1 4758 1.522 0.260 3.533 1.1600 -0.2260 -0.2733 1505TIP3 H2 4759 1.512 0.344 3.407 -0.3350 -0.0531 -0.0563 1506TIP3 OH2 4760 4.667 0.011 3.387 -0.2805 -0.5988 -0.0351 1506TIP3 H1 4761 4.750 0.051 3.413 0.1977 -0.8490 -1.1295 1506TIP3 H2 4762 4.601 0.069 3.424 0.3791 -0.0759 0.3634 1507TIP3 OH2 4763 1.653 3.483 3.967 -0.6169 0.3193 -0.0045 1507TIP3 H1 4764 1.681 3.574 3.964 -1.2338 0.4971 -0.5458 1507TIP3 H2 4765 1.658 3.459 4.059 0.7023 0.5324 -0.0088 1508TIP3 OH2 4766 4.781 0.685 3.235 -0.2361 0.3954 0.0002 1508TIP3 H1 4767 4.772 0.769 3.191 -0.2490 0.8550 0.8565 1508TIP3 H2 4768 4.712 0.685 3.302 0.1453 -0.0370 0.4030 1509TIP3 OH2 4769 3.272 2.213 2.141 0.3478 -0.3761 0.3507 1509TIP3 H1 4770 3.199 2.166 2.100 0.6104 -0.2518 -0.2791 1509TIP3 H2 4771 3.312 2.148 2.199 -0.7416 -0.2103 1.3264 1510TIP3 OH2 4772 0.609 3.412 1.199 0.8377 0.2884 0.0215 1510TIP3 H1 4773 0.702 3.417 1.223 0.6827 1.2051 0.4664 1510TIP3 H2 4774 0.606 3.442 1.108 1.0482 -0.3810 -0.2181 1511TIP3 OH2 4775 1.166 3.502 1.277 0.0700 -0.7843 -0.0142 1511TIP3 H1 4776 1.140 3.457 1.357 -1.3294 -0.0394 -0.0193 1511TIP3 H2 4777 1.258 3.477 1.264 0.0211 -1.7205 1.2513 1512TIP3 OH2 4778 1.096 2.498 1.077 -0.1614 0.2022 -0.0758 1512TIP3 H1 4779 1.163 2.555 1.037 2.1585 -0.6481 2.2901 1512TIP3 H2 4780 1.059 2.551 1.147 -0.1174 -0.1845 0.2405 1513TIP3 OH2 4781 1.972 2.852 0.468 -0.3514 0.7615 -0.2803 1513TIP3 H1 4782 1.946 2.763 0.491 -0.6768 1.4138 2.1596 1513TIP3 H2 4783 2.062 2.860 0.500 -0.2517 1.2450 -0.6684 1514TIP3 OH2 4784 1.346 1.924 2.165 0.5343 -0.1979 -0.1078 1514TIP3 H1 4785 1.336 2.019 2.154 -1.2783 -0.2877 0.3374 1514TIP3 H2 4786 1.318 1.887 2.082 1.8776 -0.3350 -0.5099 1515TIP3 OH2 4787 0.095 3.445 2.542 0.0697 0.6679 -0.2513 1515TIP3 H1 4788 0.155 3.433 2.468 0.5260 0.3091 0.1686 1515TIP3 H2 4789 0.150 3.483 2.611 0.0555 -0.5608 0.4693 1516TIP3 OH2 4790 0.812 1.332 1.902 0.5774 0.1287 -0.5962 1516TIP3 H1 4791 0.788 1.384 1.979 -3.1613 0.5708 -1.8591 1516TIP3 H2 4792 0.818 1.395 1.831 -1.8758 -0.7649 -1.7227 1517TIP3 OH2 4793 0.819 1.526 3.416 0.2017 0.2482 -0.4555 1517TIP3 H1 4794 0.814 1.583 3.340 -0.4469 0.1782 -0.4692 1517TIP3 H2 4795 0.850 1.442 3.382 -3.1780 -0.8240 -1.2623 1518TIP3 OH2 4796 1.815 2.914 1.166 -0.3911 -1.1745 0.2447 1518TIP3 H1 4797 1.761 2.941 1.093 1.8188 0.6481 -0.8138 1518TIP3 H2 4798 1.797 2.977 1.235 -0.4297 -1.2387 0.2943 1519TIP3 OH2 4799 2.794 3.246 0.115 0.2316 -0.0538 0.4162 1519TIP3 H1 4800 2.864 3.311 0.110 0.8104 -0.7194 -0.5825 1519TIP3 H2 4801 2.840 3.163 0.126 -0.4441 -0.4276 0.4323 1520TIP3 OH2 4802 0.149 1.514 4.318 -0.5314 -0.1195 -0.0679 1520TIP3 H1 4803 0.086 1.555 4.378 -0.0487 -0.3960 0.6365 1520TIP3 H2 4804 0.214 1.582 4.302 1.0613 -0.9964 2.2467 1521TIP3 OH2 4805 4.679 0.666 1.780 0.3661 0.0676 0.2313 1521TIP3 H1 4806 4.677 0.647 1.686 0.5739 -1.2623 0.4742 1521TIP3 H2 4807 4.737 0.599 1.817 -0.0316 0.3281 1.3678 1522TIP3 OH2 4808 4.194 4.720 1.868 -0.2195 0.0884 0.6517 1522TIP3 H1 4809 4.133 4.736 1.940 -0.2915 1.3466 0.3333 1522TIP3 H2 4810 4.203 4.805 1.825 1.5005 -0.1487 0.4799 1523TIP3 OH2 4811 3.531 1.430 0.743 -0.5544 -0.2362 -0.1338 1523TIP3 H1 4812 3.462 1.456 0.682 -0.2394 -0.1304 -0.4536 1523TIP3 H2 4813 3.485 1.408 0.824 -1.0542 -1.0541 -0.6197 1524TIP3 OH2 4814 0.914 4.334 3.061 0.0667 0.0385 0.1871 1524TIP3 H1 4815 0.905 4.391 2.984 -1.8854 -1.2017 -0.5679 1524TIP3 H2 4816 1.006 4.308 3.059 0.7019 2.0731 -0.1957 1525TIP3 OH2 4817 2.398 4.810 0.762 0.4197 0.0965 0.4286 1525TIP3 H1 4818 2.356 4.838 0.681 0.9949 -0.4274 -0.0608 1525TIP3 H2 4819 2.482 4.773 0.734 -0.4082 -2.3783 1.0076 1526TIP3 OH2 4820 0.519 4.256 1.056 -0.0157 -0.3070 -0.0236 1526TIP3 H1 4821 0.556 4.175 1.022 0.3500 -1.3204 2.6295 1526TIP3 H2 4822 0.428 4.234 1.077 -0.2791 0.3392 -0.4573 1527TIP3 OH2 4823 0.098 0.834 2.300 0.3554 -0.0255 0.1922 1527TIP3 H1 4824 0.035 0.814 2.231 -1.4773 -0.7297 1.9685 1527TIP3 H2 4825 0.104 0.753 2.352 1.2694 0.6273 1.1601 1528TIP3 OH2 4826 1.378 4.613 3.578 -0.0556 -0.2046 -0.1437 1528TIP3 H1 4827 1.296 4.627 3.626 -2.5984 -2.3376 -3.4683 1528TIP3 H2 4828 1.375 4.522 3.551 1.6429 0.5777 -3.4557 1529TIP3 OH2 4829 0.577 3.812 4.081 -0.2522 0.4121 -0.2515 1529TIP3 H1 4830 0.490 3.843 4.104 -1.2996 -1.8021 -0.9061 1529TIP3 H2 4831 0.595 3.850 3.995 -1.0336 0.0760 -0.5728 1530TIP3 OH2 4832 4.153 3.145 3.345 0.6511 -0.0046 -0.5050 1530TIP3 H1 4833 4.066 3.179 3.368 0.1536 -1.3508 -0.3080 1530TIP3 H2 4834 4.202 3.148 3.427 0.1762 -0.9896 -0.1693 1531TIP3 OH2 4835 0.962 0.420 2.031 0.3954 0.0823 0.0757 1531TIP3 H1 4836 0.948 0.509 1.998 0.1262 0.2486 0.6160 1531TIP3 H2 4837 0.874 0.385 2.044 0.4982 -0.3772 -0.4130 1532TIP3 OH2 4838 2.464 0.130 3.290 0.2846 -0.4989 0.2798 1532TIP3 H1 4839 2.543 0.087 3.258 -0.1218 -1.2819 0.3116 1532TIP3 H2 4840 2.497 0.206 3.338 0.8986 1.8316 -3.3897 1533TIP3 OH2 4841 3.358 1.721 2.233 0.1318 -0.1059 0.5499 1533TIP3 H1 4842 3.372 1.800 2.286 -3.4530 -0.1028 1.8166 1533TIP3 H2 4843 3.343 1.652 2.296 -0.1915 -1.0333 -0.5064 1534TIP3 OH2 4844 2.156 2.376 4.329 0.5747 0.1863 -0.5201 1534TIP3 H1 4845 2.139 2.359 4.422 0.1656 0.0045 -0.6291 1534TIP3 H2 4846 2.188 2.292 4.296 -1.2737 -0.3561 -1.0175 1535TIP3 OH2 4847 0.141 0.547 2.469 0.2457 -0.3686 0.1390 1535TIP3 H1 4848 0.168 0.489 2.540 -1.7426 -0.1472 1.1796 1535TIP3 H2 4849 0.120 0.488 2.396 -0.5105 -0.8920 0.7526 1536TIP3 OH2 4850 0.675 0.502 3.217 -0.1053 0.5434 0.5717 1536TIP3 H1 4851 0.746 0.541 3.166 -0.0848 2.0837 1.6891 1536TIP3 H2 4852 0.705 0.414 3.237 -0.2598 -0.2528 -2.2712 1537TIP3 OH2 4853 2.571 1.940 1.074 0.2932 -0.7541 0.6744 1537TIP3 H1 4854 2.628 1.907 1.143 0.7535 0.7842 1.0698 1537TIP3 H2 4855 2.528 2.016 1.113 1.9856 1.3370 -1.2453 1538TIP3 OH2 4856 3.676 1.922 3.260 -0.0581 -0.3805 0.6179 1538TIP3 H1 4857 3.658 1.869 3.338 -1.6810 -0.9028 -0.0666 1538TIP3 H2 4858 3.614 1.889 3.195 -0.7685 2.0156 0.0012 1539TIP3 OH2 4859 1.060 4.083 0.569 0.6817 0.3126 0.5914 1539TIP3 H1 4860 1.015 4.001 0.590 2.0949 -0.5751 0.2881 1539TIP3 H2 4861 1.147 4.073 0.607 0.2182 2.5934 2.4596 1540TIP3 OH2 4862 3.882 3.806 2.435 1.0588 -0.2564 0.2717 1540TIP3 H1 4863 3.853 3.897 2.444 -0.3122 -0.4850 -1.2653 1540TIP3 H2 4864 3.801 3.757 2.421 1.7269 -1.8058 1.5907 1541TIP3 OH2 4865 1.730 3.240 2.182 -0.2754 0.2816 -0.0428 1541TIP3 H1 4866 1.773 3.192 2.111 -1.3918 0.6670 -1.0222 1541TIP3 H2 4867 1.649 3.191 2.196 0.1027 0.0066 1.2257 1542TIP3 OH2 4868 3.537 2.879 0.666 0.0460 -0.1770 0.4217 1542TIP3 H1 4869 3.485 2.959 0.666 -0.9648 -0.8108 0.6359 1542TIP3 H2 4870 3.591 2.885 0.588 1.0562 1.3808 1.2092 1543TIP3 OH2 4871 4.605 4.173 2.073 0.0050 -0.3067 0.1993 1543TIP3 H1 4872 4.524 4.214 2.046 -0.2370 -0.4222 0.7363 1543TIP3 H2 4873 4.578 4.101 2.130 0.3121 -2.2675 -1.9732 1544TIP3 OH2 4874 1.226 0.360 4.245 0.0991 -0.3235 -0.0886 1544TIP3 H1 4875 1.193 0.278 4.281 -1.2160 0.2750 0.1206 1544TIP3 H2 4876 1.295 0.387 4.306 -0.6322 -0.4214 0.7999 1545TIP3 OH2 4877 4.835 0.665 4.197 -0.3177 0.0473 0.0594 1545TIP3 H1 4878 0.014 0.694 4.108 0.5322 2.0458 0.8024 1545TIP3 H2 4879 0.043 0.582 4.205 0.7041 0.4923 -0.9687 1546TIP3 OH2 4880 0.083 3.492 0.122 0.5543 0.0118 0.0374 1546TIP3 H1 4881 0.098 3.566 0.064 0.9328 -0.1621 -0.0942 1546TIP3 H2 4882 0.061 3.419 0.063 1.0375 -0.1898 0.1018 1547TIP3 OH2 4883 1.585 2.363 2.178 -0.3347 0.3035 -0.1258 1547TIP3 H1 4884 1.649 2.295 2.199 -0.2689 0.4705 0.2182 1547TIP3 H2 4885 1.638 2.441 2.160 -0.3489 -0.0265 -1.6815 1548TIP3 OH2 4886 0.892 2.725 0.351 0.5022 0.2191 -0.3397 1548TIP3 H1 4887 0.937 2.708 0.434 2.4680 3.0698 -0.6931 1548TIP3 H2 4888 0.806 2.759 0.377 0.5756 -0.1895 0.4755 1549TIP3 OH2 4889 2.030 3.321 1.884 0.5498 -0.5423 -0.3951 1549TIP3 H1 4890 1.990 3.239 1.911 0.8265 -0.5093 0.1418 1549TIP3 H2 4891 2.071 3.355 1.964 0.1546 0.2777 -0.5268 1550TIP3 OH2 4892 0.494 4.033 3.140 0.1057 -0.1553 0.2575 1550TIP3 H1 4893 0.475 3.948 3.101 -1.9268 0.3810 0.0086 1550TIP3 H2 4894 0.556 4.074 3.079 -0.5185 -0.6204 -0.7036 1551TIP3 OH2 4895 0.997 2.232 3.234 0.4499 0.3874 0.0333 1551TIP3 H1 4896 1.013 2.168 3.303 0.9091 -0.1368 -0.5366 1551TIP3 H2 4897 1.031 2.315 3.268 0.7280 0.1184 0.4109 1552TIP3 OH2 4898 0.240 0.342 1.329 0.5329 0.0503 -0.3853 1552TIP3 H1 4899 0.264 0.427 1.291 0.9499 0.4969 0.8175 1552TIP3 H2 4900 0.314 0.285 1.310 0.1907 -0.0906 -1.3213 1553TIP3 OH2 4901 4.467 4.488 3.482 -0.6576 -0.3695 -0.2628 1553TIP3 H1 4902 4.436 4.547 3.413 -0.3145 -0.6437 -0.6553 1553TIP3 H2 4903 4.523 4.426 3.437 0.5497 0.1732 0.4489 1554TIP3 OH2 4904 1.704 0.068 0.395 -0.4220 -0.6470 -0.0402 1554TIP3 H1 4905 1.619 0.058 0.353 -1.0471 4.0407 -0.4162 1554TIP3 H2 4906 1.767 0.065 0.322 -0.6768 -0.2088 -0.2800 1555TIP3 OH2 4907 1.191 3.040 2.212 -0.0743 -0.3561 -0.0109 1555TIP3 H1 4908 1.131 3.065 2.142 -0.9290 -1.8671 0.1331 1555TIP3 H2 4909 1.167 3.096 2.286 0.4858 0.8861 -0.7363 1556TIP3 OH2 4910 1.481 0.633 1.543 -0.2139 -0.3696 -0.3856 1556TIP3 H1 4911 1.538 0.561 1.573 -1.3062 -0.8626 0.5753 1556TIP3 H2 4912 1.538 0.710 1.545 0.1340 -0.6176 1.7811 1557TIP3 OH2 4913 1.130 0.866 3.746 0.3490 -0.5194 0.6416 1557TIP3 H1 4914 1.105 0.786 3.700 1.0112 -0.3904 0.0397 1557TIP3 H2 4915 1.172 0.836 3.827 -0.2647 -0.7588 0.8741 1558TIP3 OH2 4916 0.038 1.404 0.602 -0.0773 -0.1724 0.4252 1558TIP3 H1 4917 0.106 1.340 0.581 -0.0847 0.2138 -0.8665 1558TIP3 H2 4918 0.085 1.475 0.646 0.6158 0.6353 -1.5035 1559TIP3 OH2 4919 3.434 2.074 1.894 -0.0343 -0.3975 -0.1599 1559TIP3 H1 4920 3.525 2.060 1.920 0.3367 1.3605 -0.4329 1559TIP3 H2 4921 3.400 2.139 1.956 -0.6071 0.1789 -1.0620 1560TIP3 OH2 4922 0.957 2.517 3.947 -0.0806 0.1174 1.2730 1560TIP3 H1 4923 1.028 2.489 4.005 0.0479 -0.2478 0.9510 1560TIP3 H2 4924 0.919 2.593 3.989 0.5613 0.3673 1.4060 1561TIP3 OH2 4925 1.226 2.885 2.608 -0.3407 -0.1462 -0.2919 1561TIP3 H1 4926 1.135 2.858 2.592 -0.6234 0.3167 0.4855 1561TIP3 H2 4927 1.224 2.926 2.694 0.7758 -0.8641 0.0941 1562TIP3 OH2 4928 3.642 1.916 0.683 0.1917 0.4133 0.3343 1562TIP3 H1 4929 3.614 1.869 0.762 -0.5404 0.8518 0.3480 1562TIP3 H2 4930 3.655 1.848 0.617 3.4049 -0.2940 1.4950 1563TIP3 OH2 4931 1.503 1.429 2.128 0.0820 -0.3132 0.3201 1563TIP3 H1 4932 1.423 1.450 2.175 0.8435 0.8219 1.1573 1563TIP3 H2 4933 1.518 1.504 2.071 0.5063 -0.5564 0.1066 1564TIP3 OH2 4934 4.381 0.554 3.482 -0.6301 -0.2616 -0.3236 1564TIP3 H1 4935 4.302 0.517 3.522 0.3351 -1.3377 0.6624 1564TIP3 H2 4936 4.399 0.497 3.407 0.4178 -1.3863 0.7403 1565TIP3 OH2 4937 0.471 0.029 3.926 0.1972 0.4891 0.0818 1565TIP3 H1 4938 0.464 4.800 3.994 -3.0703 -1.1817 -1.7195 1565TIP3 H2 4939 0.566 0.042 3.915 0.8761 -1.4017 2.7302 1566TIP3 OH2 4940 3.745 1.709 0.471 -0.1109 -0.1195 0.0336 1566TIP3 H1 4941 3.774 1.633 0.421 0.5014 0.6806 -0.8701 1566TIP3 H2 4942 3.784 1.698 0.557 1.2255 -0.0880 -0.5403 1567TIP3 OH2 4943 1.691 2.435 0.540 0.2711 0.1793 -0.3309 1567TIP3 H1 4944 1.706 2.347 0.505 1.2553 0.5582 -0.8916 1567TIP3 H2 4945 1.640 2.480 0.472 -0.4992 -0.0392 0.0881 1568TIP3 OH2 4946 4.120 4.224 4.198 -0.2847 -0.2735 0.3295 1568TIP3 H1 4947 4.211 4.194 4.199 -0.7393 -1.7401 0.9257 1568TIP3 H2 4948 4.069 4.143 4.199 -1.6413 0.4367 -2.6946 1569TIP3 OH2 4949 2.664 1.676 1.901 -0.1191 -0.0965 -0.2045 1569TIP3 H1 4950 2.692 1.758 1.941 -0.6438 0.2316 -0.5053 1569TIP3 H2 4951 2.658 1.614 1.974 1.3531 -0.1748 -0.1235 1570TIP3 OH2 4952 3.655 1.826 4.769 0.0300 0.1898 -0.0284 1570TIP3 H1 4953 3.561 1.844 4.765 0.0595 0.3497 -0.0457 1570TIP3 H2 4954 3.664 1.751 4.828 -0.2630 -0.9797 -1.4150 1571TIP3 OH2 4955 3.118 2.728 3.816 -0.4499 -0.8640 0.2695 1571TIP3 H1 4956 3.071 2.768 3.743 0.7636 0.0217 -0.0756 1571TIP3 H2 4957 3.199 2.694 3.777 0.1389 -0.5320 1.1577 1572TIP3 OH2 4958 2.092 3.829 3.505 0.1338 -0.0400 0.3280 1572TIP3 H1 4959 2.172 3.797 3.546 -0.0306 1.2144 1.7209 1572TIP3 H2 4960 2.038 3.860 3.579 -0.3198 1.9999 -0.7893 1573TIP3 OH2 4961 3.546 2.374 1.244 -0.3114 -0.2836 0.0089 1573TIP3 H1 4962 3.489 2.305 1.211 0.0566 0.0230 -1.3598 1573TIP3 H2 4963 3.615 2.381 1.178 1.3651 -0.6805 1.6389 1574TIP3 OH2 4964 2.650 4.479 2.916 0.6264 0.4192 -0.3403 1574TIP3 H1 4965 2.568 4.435 2.936 0.2214 1.4043 0.1968 1574TIP3 H2 4966 2.692 4.422 2.851 0.8097 -1.5169 1.3867 1575TIP3 OH2 4967 4.591 2.110 4.497 0.4411 -0.2029 0.2929 1575TIP3 H1 4968 4.638 2.052 4.557 3.0406 0.9724 -0.4951 1575TIP3 H2 4969 4.537 2.164 4.555 -0.9619 -2.3665 1.1342 1576TIP3 OH2 4970 0.758 1.546 4.008 -0.2562 0.0001 -0.0909 1576TIP3 H1 4971 0.727 1.503 3.928 0.9629 0.3507 -0.7735 1576TIP3 H2 4972 0.726 1.636 4.001 -0.4438 -0.0615 -0.0190 1577TIP3 OH2 4973 2.210 3.663 2.820 -0.3404 -0.2818 -0.3582 1577TIP3 H1 4974 2.141 3.654 2.886 0.0605 0.1552 0.1276 1577TIP3 H2 4975 2.231 3.756 2.819 -0.8854 -0.1459 -1.6757 1578TIP3 OH2 4976 0.686 2.339 2.825 0.0059 -0.2800 0.0546 1578TIP3 H1 4977 0.635 2.394 2.766 0.1181 -1.6250 -1.3773 1578TIP3 H2 4978 0.654 2.361 2.912 -0.7985 1.1465 -0.5661 1579TIP3 OH2 4979 2.459 1.785 2.581 -0.5801 -0.4733 -0.6448 1579TIP3 H1 4980 2.391 1.740 2.631 -0.7379 0.1836 -0.2530 1579TIP3 H2 4981 2.535 1.727 2.586 -0.2158 0.0991 1.3631 1580TIP3 OH2 4982 0.263 2.389 1.158 -0.2004 -0.2116 -0.2371 1580TIP3 H1 4983 0.267 2.476 1.197 0.2439 -0.8152 1.1438 1580TIP3 H2 4984 0.236 2.404 1.067 -1.2732 1.2639 0.2823 1581TIP3 OH2 4985 4.576 1.271 4.074 -0.7228 -0.1387 0.0583 1581TIP3 H1 4986 4.600 1.360 4.100 -1.4802 0.2537 -0.5631 1581TIP3 H2 4987 4.501 1.249 4.129 0.1247 -0.8143 0.9715 1582TIP3 OH2 4988 2.236 2.351 3.131 -0.2751 -0.1162 -0.2680 1582TIP3 H1 4989 2.194 2.351 3.217 1.2748 -1.6177 0.5641 1582TIP3 H2 4990 2.194 2.278 3.084 1.6456 -2.0470 0.7964 1583TIP3 OH2 4991 3.058 1.406 3.628 -0.1794 -0.6311 -0.3003 1583TIP3 H1 4992 3.050 1.365 3.542 0.4728 -3.9168 1.0593 1583TIP3 H2 4993 3.081 1.334 3.687 -0.0952 1.5650 2.5643 1584TIP3 OH2 4994 0.653 4.650 3.676 -0.1938 -0.4917 -0.3626 1584TIP3 H1 4995 0.698 4.691 3.751 -0.9890 -0.1619 -0.0579 1584TIP3 H2 4996 0.603 4.578 3.715 -0.8021 -0.1682 -0.5444 1585TIP3 OH2 4997 1.742 4.449 2.793 0.5577 -0.1404 -0.0119 1585TIP3 H1 4998 1.752 4.537 2.758 2.2990 0.2678 1.4145 1585TIP3 H2 4999 1.810 4.397 2.750 -0.3362 -0.7844 -0.7072 1586TIP3 OH2 5000 1.864 2.018 4.609 0.0728 0.0998 0.1396 1586TIP3 H1 5001 1.827 2.093 4.562 -1.9945 -0.8369 0.1768 1586TIP3 H2 5002 1.904 1.964 4.540 0.7962 0.7774 0.0109 1587TIP3 OH2 5003 4.358 0.344 3.897 0.2917 0.0369 -0.0821 1587TIP3 H1 5004 4.349 0.259 3.854 -0.8870 -0.2347 0.6335 1587TIP3 H2 5005 4.386 0.404 3.828 -0.0991 -0.6823 -0.8820 1588TIP3 OH2 5006 4.181 0.609 3.904 0.3845 0.5593 0.6202 1588TIP3 H1 5007 4.116 0.540 3.887 2.7816 -1.1956 -2.6902 1588TIP3 H2 5008 4.253 0.563 3.947 0.5210 1.8882 1.8650 1589TIP3 OH2 5009 2.370 3.484 0.128 -0.0303 -0.1077 -0.3698 1589TIP3 H1 5010 2.433 3.429 0.176 -0.5839 -0.2923 0.1583 1589TIP3 H2 5011 2.285 3.456 0.161 -0.3262 1.0051 -0.1556 1590TIP3 OH2 5012 3.032 0.914 4.750 -0.1138 -0.1259 -0.2492 1590TIP3 H1 5013 3.083 0.979 4.798 -1.2878 0.5375 0.1318 1590TIP3 H2 5014 3.014 0.845 4.814 -0.3804 0.0264 -0.1597 1591TIP3 OH2 5015 2.833 2.344 4.388 0.1837 -0.5042 -0.0772 1591TIP3 H1 5016 2.778 2.278 4.344 0.7089 -0.6270 -0.5670 1591TIP3 H2 5017 2.919 2.333 4.348 0.5077 -0.1511 0.5151 1592TIP3 OH2 5018 0.841 2.489 3.143 0.2117 1.0160 -0.1381 1592TIP3 H1 5019 0.754 2.450 3.147 0.5338 0.3438 0.4937 1592TIP3 H2 5020 0.886 2.442 3.073 -0.4114 2.4084 -1.5448 1593TIP3 OH2 5021 1.952 4.153 2.398 -0.5392 -0.2575 -0.2891 1593TIP3 H1 5022 2.032 4.204 2.395 -0.2010 -0.7877 -0.5395 1593TIP3 H2 5023 1.889 4.208 2.446 0.4736 -0.5166 1.4154 1594TIP3 OH2 5024 2.328 2.661 1.215 -0.3837 0.1330 0.1957 1594TIP3 H1 5025 2.322 2.615 1.299 1.0087 -1.4201 -0.4990 1594TIP3 H2 5026 2.271 2.612 1.156 -0.4556 0.5237 -0.0683 1595TIP3 OH2 5027 3.940 2.772 2.292 -0.7162 -0.5679 -0.1565 1595TIP3 H1 5028 3.943 2.681 2.262 2.0839 -0.4039 -0.6887 1595TIP3 H2 5029 4.010 2.815 2.243 -1.9635 1.9116 0.0783 1596TIP3 OH2 5030 2.095 4.344 1.221 0.7870 0.1109 -0.8923 1596TIP3 H1 5031 2.188 4.324 1.214 1.1312 -1.0529 3.7327 1596TIP3 H2 5032 2.092 4.420 1.280 -1.2272 0.4897 -1.4138 1597TIP3 OH2 5033 0.974 4.587 1.136 -0.2966 0.5923 -0.2562 1597TIP3 H1 5034 0.958 4.494 1.119 1.1216 0.2105 0.3745 1597TIP3 H2 5035 1.003 4.622 1.052 0.8028 0.0667 -0.1129 1598TIP3 OH2 5036 3.191 0.988 1.459 -0.4470 -0.1264 0.0746 1598TIP3 H1 5037 3.180 1.070 1.507 -0.7954 -0.3621 0.4010 1598TIP3 H2 5038 3.285 0.985 1.438 -0.2764 -0.0616 0.8070 1599TIP3 OH2 5039 0.044 3.698 0.642 -0.0419 -0.0347 0.0954 1599TIP3 H1 5040 0.007 3.636 0.580 1.2589 -0.4337 -0.3024 1599TIP3 H2 5041 0.016 3.784 0.609 -1.1346 -0.3423 0.1780 1600TIP3 OH2 5042 0.566 1.684 2.737 -0.4271 0.5846 -0.1149 1600TIP3 H1 5043 0.616 1.749 2.688 0.7356 -0.2188 -0.0457 1600TIP3 H2 5044 0.589 1.601 2.696 -0.1317 -0.0180 1.2170 1601TIP3 OH2 5045 2.106 4.774 2.570 -0.1913 -0.3855 0.3000 1601TIP3 H1 5046 2.047 0.010 2.583 -1.0204 -0.2894 -3.2179 1601TIP3 H2 5047 2.191 4.806 2.601 -0.7932 1.5508 0.1069 1602TIP3 OH2 5048 1.435 1.880 3.938 -0.0669 0.2849 -0.2632 1602TIP3 H1 5049 1.460 1.790 3.917 -1.4177 -0.2135 0.1508 1602TIP3 H2 5050 1.470 1.932 3.865 2.9238 -0.1697 0.6941 1603TIP3 OH2 5051 3.094 0.095 0.730 -0.3906 0.1140 -0.4347 1603TIP3 H1 5052 3.040 0.162 0.773 -0.3186 0.0156 -0.1919 1603TIP3 H2 5053 3.036 0.056 0.665 -0.5750 0.0916 -0.2568 1604TIP3 OH2 5054 0.861 2.829 2.640 0.0277 0.2421 0.4590 1604TIP3 H1 5055 0.790 2.861 2.696 -1.0273 -0.5406 -0.3881 1604TIP3 H2 5056 0.897 2.755 2.688 0.0213 0.4006 0.7147 1605TIP3 OH2 5057 0.271 4.025 0.481 -0.5898 0.4466 0.7567 1605TIP3 H1 5058 0.334 3.953 0.486 -1.7001 -0.8440 -1.6261 1605TIP3 H2 5059 0.188 3.986 0.510 -0.8437 1.3263 1.2484 1606TIP3 OH2 5060 0.313 3.545 2.700 0.4792 0.5546 0.1051 1606TIP3 H1 5061 0.379 3.554 2.631 -0.3138 0.1003 -0.7410 1606TIP3 H2 5062 0.272 3.631 2.707 -1.5052 -0.0901 -2.1831 1607TIP3 OH2 5063 0.217 2.580 4.530 -0.0737 -0.2147 -0.0490 1607TIP3 H1 5064 0.291 2.607 4.475 0.6726 4.2614 2.6819 1607TIP3 H2 5065 0.254 2.572 4.618 -2.0282 -2.7976 0.6461 1608TIP3 OH2 5066 2.881 0.450 3.912 -0.0827 0.9282 -0.0141 1608TIP3 H1 5067 2.971 0.421 3.925 0.4253 2.0306 -0.8935 1608TIP3 H2 5068 2.886 0.546 3.912 -1.3200 1.0174 0.2901 1609TIP3 OH2 5069 4.753 1.651 2.024 -0.1282 0.0060 0.3424 1609TIP3 H1 5070 4.705 1.616 2.099 -0.5642 1.8770 1.0000 1609TIP3 H2 5071 4.705 1.620 1.948 -1.0534 -0.0307 0.9277 1610TIP3 OH2 5072 1.315 1.634 3.534 -0.6390 -0.0060 -0.0600 1610TIP3 H1 5073 1.221 1.645 3.518 -0.7737 0.1042 0.7409 1610TIP3 H2 5074 1.349 1.724 3.541 -0.1819 -0.0056 -1.8335 1611TIP3 OH2 5075 4.393 1.585 1.950 -0.0164 0.0774 0.2878 1611TIP3 H1 5076 4.461 1.558 1.889 -0.1060 -0.8774 0.5793 1611TIP3 H2 5077 4.351 1.503 1.977 -1.2260 0.6320 0.1860 1612TIP3 OH2 5078 3.200 0.420 3.554 -0.1023 -0.5882 0.5098 1612TIP3 H1 5079 3.209 0.364 3.631 1.1772 -1.6251 -0.3433 1612TIP3 H2 5080 3.268 0.486 3.563 -0.3355 -0.3481 0.5419 1613TIP3 OH2 5081 2.154 0.510 4.405 0.0248 0.7693 -0.3516 1613TIP3 H1 5082 2.119 0.584 4.454 0.8658 -0.9380 3.1037 1613TIP3 H2 5083 2.085 0.443 4.409 0.6845 0.0853 -0.2346 1614TIP3 OH2 5084 0.352 1.784 2.566 -0.1476 0.4327 -0.1831 1614TIP3 H1 5085 0.260 1.787 2.593 -0.2427 -0.8611 -0.3176 1614TIP3 H2 5086 0.400 1.767 2.647 -0.1090 0.1444 -0.2678 1615TIP3 OH2 5087 3.544 4.755 3.528 -0.4338 -0.3311 -0.3610 1615TIP3 H1 5088 3.462 4.802 3.537 0.2685 0.8024 0.3743 1615TIP3 H2 5089 3.568 4.729 3.617 0.2174 -0.2564 -0.5057 1616TIP3 OH2 5090 2.191 2.705 2.890 -0.7941 0.2735 0.1095 1616TIP3 H1 5091 2.108 2.718 2.844 0.0561 0.9909 -1.2726 1616TIP3 H2 5092 2.167 2.709 2.983 -2.1961 1.3073 -0.2510 1617TIP3 OH2 5093 4.646 2.369 2.102 -0.3554 0.0857 0.1490 1617TIP3 H1 5094 4.569 2.421 2.081 -0.8129 -0.1115 1.2495 1617TIP3 H2 5095 4.695 2.363 2.020 -1.5375 0.1708 -0.5781 1618TIP3 OH2 5096 1.278 3.357 1.010 0.2520 -0.4538 -0.6621 1618TIP3 H1 5097 1.358 3.408 1.006 -0.7802 1.4593 1.0989 1618TIP3 H2 5098 1.293 3.292 1.079 0.9022 -1.3627 -1.6267 1619TIP3 OH2 5099 1.011 1.833 3.190 -0.2239 0.5602 0.5894 1619TIP3 H1 5100 1.047 1.910 3.145 1.1955 0.6030 1.7203 1619TIP3 H2 5101 0.923 1.823 3.154 -0.7238 3.1492 0.8941 1620TIP3 OH2 5102 4.750 1.801 0.452 0.0063 -0.0935 -0.0542 1620TIP3 H1 5103 4.790 1.853 0.522 -0.4878 0.0183 0.1524 1620TIP3 H2 5104 4.782 1.840 0.371 -0.3127 0.4966 0.0991 1621TIP3 OH2 5105 4.764 3.534 3.712 -0.2189 -0.1565 -0.0630 1621TIP3 H1 5106 0.019 3.545 3.729 -0.4219 0.1690 0.9177 1621TIP3 H2 5107 4.755 3.444 3.682 0.5479 0.1448 -1.2261 1622TIP3 OH2 5108 1.628 1.434 4.137 0.4708 -0.0364 0.4391 1622TIP3 H1 5109 1.534 1.430 4.117 0.5140 -2.6768 0.4170 1622TIP3 H2 5110 1.670 1.452 4.053 0.0213 0.8573 0.3967 1623TIP3 OH2 5111 4.715 4.711 4.140 -0.5499 -0.5401 -0.1948 1623TIP3 H1 5112 4.623 4.684 4.149 -0.3194 -1.9054 -1.3832 1623TIP3 H2 5113 4.714 4.776 4.070 -0.4661 -1.7343 -1.3531 1624TIP3 OH2 5114 0.752 4.122 1.853 -0.1723 -0.6445 0.9610 1624TIP3 H1 5115 0.841 4.133 1.819 -0.4024 -0.1550 0.5061 1624TIP3 H2 5116 0.734 4.028 1.841 0.1600 -0.6829 0.7423 1625TIP3 OH2 5117 2.623 0.898 3.857 -0.0220 0.3135 -0.2672 1625TIP3 H1 5118 2.645 0.947 3.936 1.0095 1.0480 -0.9786 1625TIP3 H2 5119 2.690 0.829 3.852 -1.3799 -1.1167 0.6510 1626TIP3 OH2 5120 2.633 1.092 4.406 -0.1385 1.0115 0.7985 1626TIP3 H1 5121 2.560 1.035 4.385 -0.6883 2.4365 -1.5073 1626TIP3 H2 5122 2.691 1.038 4.460 -0.6358 -1.7380 -1.1943 1627TIP3 OH2 5123 2.623 4.379 1.753 -0.0466 0.2332 0.4044 1627TIP3 H1 5124 2.617 4.469 1.721 -0.0305 -0.2703 -1.0897 1627TIP3 H2 5125 2.641 4.327 1.674 0.9253 -0.9664 1.3805 1628TIP3 OH2 5126 3.264 3.759 3.106 -0.0339 -0.0205 -0.0508 1628TIP3 H1 5127 3.189 3.707 3.078 -0.6880 0.1567 1.2811 1628TIP3 H2 5128 3.233 3.849 3.104 -0.2264 -0.0263 1.5120 1629TIP3 OH2 5129 2.981 3.936 0.949 -0.3767 0.1146 0.3456 1629TIP3 H1 5130 3.011 3.955 1.037 -0.0054 -3.1896 1.0451 1629TIP3 H2 5131 3.051 3.966 0.892 -0.7716 2.6095 1.0501 1630TIP3 OH2 5132 3.497 4.632 2.844 -0.6690 -0.0966 0.1533 1630TIP3 H1 5133 3.496 4.700 2.912 -0.8359 0.8451 -0.7669 1630TIP3 H2 5134 3.589 4.628 2.816 -0.9014 0.7890 -0.7887 1631TIP3 OH2 5135 2.578 1.502 3.119 0.0820 -0.5410 -0.4500 1631TIP3 H1 5136 2.537 1.479 3.036 0.4144 0.5707 -0.9401 1631TIP3 H2 5137 2.667 1.467 3.112 -0.4929 -2.2445 0.2888 1632TIP3 OH2 5138 0.876 2.559 0.117 0.4204 0.0220 -0.0902 1632TIP3 H1 5139 0.859 2.612 0.039 0.4923 -0.3683 -0.3700 1632TIP3 H2 5140 0.905 2.623 0.183 -1.3228 0.6007 0.1596 1633TIP3 OH2 5141 1.101 2.080 3.028 0.2035 -0.1977 0.7784 1633TIP3 H1 5142 1.068 2.147 3.089 -0.8539 -0.5054 0.5487 1633TIP3 H2 5143 1.190 2.109 3.009 -0.6084 1.8333 -0.2542 1634TIP3 OH2 5144 3.858 2.271 4.111 1.3143 0.4108 -0.0601 1634TIP3 H1 5145 3.920 2.209 4.150 1.0822 -0.6574 -1.3184 1634TIP3 H2 5146 3.818 2.315 4.186 2.3056 -0.1490 0.8274 1635TIP3 OH2 5147 1.181 2.935 4.084 -0.1615 0.2324 0.7894 1635TIP3 H1 5148 1.244 2.909 4.018 1.0399 -1.1015 2.3593 1635TIP3 H2 5149 1.138 2.853 4.109 -1.3680 0.8779 0.9043 1636TIP3 OH2 5150 0.784 3.575 2.713 -0.5488 0.2946 -0.2606 1636TIP3 H1 5151 0.759 3.483 2.699 -1.4073 0.2570 1.2979 1636TIP3 H2 5152 0.748 3.597 2.799 1.6398 1.4153 0.4381 1637TIP3 OH2 5153 0.871 1.385 3.634 0.3462 0.0464 0.6193 1637TIP3 H1 5154 0.928 1.444 3.682 -0.3790 -0.0726 1.6595 1637TIP3 H2 5155 0.835 1.439 3.564 0.9557 0.3870 0.5607 1638TIP3 OH2 5156 2.730 4.058 0.995 0.4877 0.0835 -0.1585 1638TIP3 H1 5157 2.813 4.032 0.956 0.8827 0.4172 0.4322 1638TIP3 H2 5158 2.754 4.125 1.060 -0.5262 2.4119 -2.0118 1639TIP3 OH2 5159 2.120 1.346 1.742 0.3361 -0.4594 -0.3469 1639TIP3 H1 5160 2.047 1.402 1.768 0.8372 0.4227 -0.7916 1639TIP3 H2 5161 2.183 1.354 1.813 0.5419 -0.1944 -0.5547 1640TIP3 OH2 5162 0.046 4.425 1.439 -0.0938 0.9000 -0.2058 1640TIP3 H1 5163 0.076 4.399 1.526 -1.5151 -0.9212 -0.2131 1640TIP3 H2 5164 0.126 4.445 1.391 0.8235 0.2005 0.9899 1641TIP3 OH2 5165 0.981 3.374 0.852 -0.2508 0.3824 -0.4814 1641TIP3 H1 5166 0.887 3.386 0.860 -0.5080 -1.4289 -0.3457 1641TIP3 H2 5167 0.995 3.353 0.759 -0.2197 -0.9819 -0.1866 1642TIP3 OH2 5168 3.322 3.612 3.619 0.1822 -0.4199 0.4527 1642TIP3 H1 5169 3.284 3.698 3.637 0.6659 0.3247 -1.7227 1642TIP3 H2 5170 3.386 3.629 3.549 0.7552 -2.4600 0.4223 1643TIP3 OH2 5171 2.608 1.964 3.102 0.1336 -0.0706 -0.9197 1643TIP3 H1 5172 2.573 1.908 3.033 -1.0414 0.5650 -0.8669 1643TIP3 H2 5173 2.565 2.048 3.088 1.3581 0.6410 -0.5906 1644TIP3 OH2 5174 2.181 0.446 0.474 0.3791 0.0507 -0.4749 1644TIP3 H1 5175 2.206 0.437 0.566 -0.0713 -0.0455 -0.3587 1644TIP3 H2 5176 2.220 0.370 0.431 -0.2129 -0.4192 -0.1870 1645TIP3 OH2 5177 1.646 3.101 2.974 0.3796 0.1914 0.3317 1645TIP3 H1 5178 1.555 3.088 2.999 0.0775 0.1951 -0.7209 1645TIP3 H2 5179 1.668 3.022 2.923 1.0676 0.0351 0.8568 1646TIP3 OH2 5180 1.392 1.406 4.009 -0.2071 0.2700 0.3665 1646TIP3 H1 5181 1.329 1.427 3.940 -0.2915 -0.6405 0.1453 1646TIP3 H2 5182 1.347 1.342 4.064 0.4730 -0.3058 0.2686 1647TIP3 OH2 5183 0.129 1.492 2.489 -0.0353 0.3208 0.1277 1647TIP3 H1 5184 0.106 1.463 2.577 2.8106 0.0533 0.8750 1647TIP3 H2 5185 0.197 1.431 2.460 -1.5281 -0.2005 -2.7068 1648TIP3 OH2 5186 2.327 1.389 3.504 0.5854 -0.0585 -0.0910 1648TIP3 H1 5187 2.355 1.399 3.413 -1.7084 2.5036 -0.6613 1648TIP3 H2 5188 2.279 1.306 3.505 -0.6837 0.5963 -1.6796 1649TIP3 OH2 5189 0.475 4.349 2.693 0.1918 -0.5086 -0.0714 1649TIP3 H1 5190 0.543 4.404 2.655 -1.2259 0.8323 -0.7660 1649TIP3 H2 5191 0.420 4.324 2.619 -1.8594 1.0588 0.8300 1650TIP3 OH2 5192 4.354 4.556 2.800 0.1891 -0.4630 0.1839 1650TIP3 H1 5193 4.321 4.595 2.881 0.0450 1.8077 -0.9063 1650TIP3 H2 5194 4.449 4.554 2.812 0.1100 -1.0275 0.7723 1651TIP3 OH2 5195 1.039 0.483 4.516 0.9695 -0.0584 -0.7263 1651TIP3 H1 5196 0.991 0.546 4.570 2.0938 0.5114 -0.3706 1651TIP3 H2 5197 1.000 0.398 4.538 2.6257 -0.1291 2.4891 1652TIP3 OH2 5198 2.469 2.702 2.899 0.0341 -0.0105 0.2632 1652TIP3 H1 5199 2.374 2.699 2.882 0.2347 1.7835 -1.6222 1652TIP3 H2 5200 2.486 2.795 2.918 1.2364 -0.5447 1.9361 1653TIP3 OH2 5201 1.586 0.067 4.814 0.4701 -0.1941 -0.0861 1653TIP3 H1 5202 1.562 0.072 4.721 -1.7467 -0.6192 0.4098 1653TIP3 H2 5203 1.677 0.035 4.813 0.6244 0.1296 -2.0938 1654TIP3 OH2 5204 1.762 1.166 4.300 0.9566 0.0995 0.0660 1654TIP3 H1 5205 1.692 1.211 4.253 -1.2964 -1.0887 2.0631 1654TIP3 H2 5206 1.772 1.217 4.381 1.6051 -0.4094 0.3098 1655TIP3 OH2 5207 3.421 2.374 3.185 0.8493 -0.0319 0.2173 1655TIP3 H1 5208 3.370 2.387 3.265 -0.6142 0.3424 -0.7442 1655TIP3 H2 5209 3.480 2.450 3.181 0.4155 0.3271 0.5582 1656TIP3 OH2 5210 3.965 2.640 4.128 0.1437 -0.0821 -0.3300 1656TIP3 H1 5211 3.902 2.635 4.055 0.0114 -0.5226 -0.1930 1656TIP3 H2 5212 3.934 2.712 4.182 -0.5200 -0.5811 -0.0227 1657TIP3 OH2 5213 2.564 1.425 0.648 0.4442 0.2621 -0.8898 1657TIP3 H1 5214 2.526 1.397 0.731 0.5588 1.1116 -0.5488 1657TIP3 H2 5215 2.595 1.343 0.608 -0.3384 -0.2504 -0.4751 1658TIP3 OH2 5216 2.689 1.796 2.376 0.4584 -0.5831 0.5584 1658TIP3 H1 5217 2.711 1.716 2.328 2.0112 -0.1486 0.4800 1658TIP3 H2 5218 2.706 1.774 2.468 -0.6424 -0.8166 0.7160 1659TIP3 OH2 5219 1.929 1.781 3.553 -0.3652 -0.0038 0.4454 1659TIP3 H1 5220 1.962 1.693 3.537 -0.1771 0.1486 -0.0296 1659TIP3 H2 5221 1.837 1.779 3.525 -0.2024 0.1006 -0.1107 1660TIP3 OH2 5222 1.933 3.118 2.973 -0.6092 -0.3245 0.0556 1660TIP3 H1 5223 1.883 3.098 3.052 1.0187 0.6466 1.3919 1660TIP3 H2 5224 1.962 3.032 2.941 -0.0992 -0.6608 1.3466 1661TIP3 OH2 5225 4.391 1.869 0.022 -0.2736 0.8533 -0.3760 1661TIP3 H1 5226 4.469 1.818 0.041 -1.0793 -0.0020 0.7794 1661TIP3 H2 5227 4.325 1.836 0.083 -1.9011 0.6859 -2.1036 1662TIP3 OH2 5228 4.438 1.036 2.172 0.0754 0.1885 -0.1102 1662TIP3 H1 5229 4.496 1.090 2.225 -0.9089 1.6597 -0.4641 1662TIP3 H2 5230 4.436 0.951 2.217 1.7477 0.3733 0.3959 1663TIP3 OH2 5231 4.769 2.321 0.959 0.1510 -0.3091 0.4222 1663TIP3 H1 5232 4.763 2.233 0.997 -0.1460 -0.5263 -0.1126 1663TIP3 H2 5233 0.017 2.323 0.917 1.3011 0.5929 2.6866 1664TIP3 OH2 5234 4.493 0.109 3.622 -0.5903 0.0909 -0.6778 1664TIP3 H1 5235 4.557 0.164 3.667 -1.2586 1.3717 -1.2633 1664TIP3 H2 5236 4.452 0.058 3.693 0.6433 -0.3355 -0.2343 1665TIP3 OH2 5237 2.332 2.818 1.780 -0.0756 -0.0072 0.4130 1665TIP3 H1 5238 2.317 2.760 1.706 2.2258 0.8641 -0.8404 1665TIP3 H2 5239 2.411 2.784 1.822 0.1209 1.0104 0.9019 1666TIP3 OH2 5240 4.146 0.461 3.593 0.7592 -0.1817 -0.1248 1666TIP3 H1 5241 4.102 0.414 3.522 -0.5773 1.3304 -0.3431 1666TIP3 H2 5242 4.089 0.450 3.669 0.1802 1.4182 -0.2927 1667TIP3 OH2 5243 3.965 4.396 0.540 0.0731 0.2558 0.2183 1667TIP3 H1 5244 3.983 4.394 0.634 1.4202 0.8319 -0.0099 1667TIP3 H2 5245 3.980 4.487 0.515 0.0228 0.0382 -0.6108 1668TIP3 OH2 5246 0.278 0.442 0.830 0.1159 -0.3540 -0.1867 1668TIP3 H1 5247 0.305 0.367 0.882 -1.0127 -0.5696 0.1211 1668TIP3 H2 5248 0.283 0.411 0.739 1.5705 -0.1453 -0.1964 1669TIP3 OH2 5249 0.089 4.232 3.025 0.1995 0.1384 -0.3620 1669TIP3 H1 5250 0.172 4.199 2.989 -0.5084 -1.0241 -0.9676 1669TIP3 H2 5251 0.051 4.157 3.070 -1.5180 0.0371 -1.8721 1670TIP3 OH2 5252 3.025 2.512 0.675 -0.2006 0.0935 0.2115 1670TIP3 H1 5253 3.013 2.479 0.764 0.8057 -0.3899 0.1691 1670TIP3 H2 5254 2.981 2.598 0.676 -1.1686 -0.3866 0.8456 1671TIP3 OH2 5255 1.750 4.262 0.901 0.2198 -0.2567 -0.2264 1671TIP3 H1 5256 1.729 4.194 0.964 0.4685 0.4068 0.5956 1671TIP3 H2 5257 1.787 4.216 0.826 2.2121 -0.9008 1.0737 1672TIP3 OH2 5258 1.783 2.982 4.136 -0.2323 -0.3461 -0.4196 1672TIP3 H1 5259 1.799 3.069 4.172 1.1183 -0.2385 -1.2387 1672TIP3 H2 5260 1.796 2.922 4.210 -0.0705 0.0614 -0.1154 1673TIP3 OH2 5261 0.770 3.775 0.345 -1.1338 0.8911 0.4254 1673TIP3 H1 5262 0.771 3.823 0.262 2.0853 0.4540 0.0632 1673TIP3 H2 5263 0.753 3.684 0.319 0.8687 0.5760 -0.0008 1674TIP3 OH2 5264 3.010 3.143 4.197 -0.7962 0.4838 -0.3179 1674TIP3 H1 5265 2.992 3.068 4.141 -2.8972 0.1014 0.7902 1674TIP3 H2 5266 3.024 3.216 4.136 -1.1806 -0.2923 -1.3504 1675TIP3 OH2 5267 3.765 3.490 1.462 -0.0863 0.0974 -0.5673 1675TIP3 H1 5268 3.732 3.418 1.408 0.0610 0.2208 -0.8216 1675TIP3 H2 5269 3.788 3.559 1.399 0.0432 0.2574 -0.3450 1676TIP3 OH2 5270 0.193 3.830 1.727 -0.1960 -0.4492 -0.1108 1676TIP3 H1 5271 0.218 3.766 1.793 -2.4113 -0.0290 1.2572 1676TIP3 H2 5272 0.101 3.812 1.709 -0.6561 1.7411 -0.3219 1677TIP3 OH2 5273 3.815 4.115 2.487 -0.2037 0.0223 0.1018 1677TIP3 H1 5274 3.906 4.134 2.512 -0.0542 -1.1794 0.5514 1677TIP3 H2 5275 3.804 4.158 2.402 0.8816 -0.0348 -0.0898 1678TIP3 OH2 5276 4.085 2.798 1.431 -0.6129 0.0256 -0.1859 1678TIP3 H1 5277 4.046 2.789 1.518 0.1799 1.4890 0.3431 1678TIP3 H2 5278 4.025 2.751 1.373 -2.5863 1.2805 0.7487 1679TIP3 OH2 5279 1.454 4.583 1.342 0.2646 0.5453 0.1105 1679TIP3 H1 5280 1.425 4.606 1.430 1.4817 -0.8870 0.9363 1679TIP3 H2 5281 1.383 4.531 1.305 0.8719 -1.2857 1.3743 1680TIP3 OH2 5282 3.264 4.228 0.023 0.3904 0.0306 -0.0605 1680TIP3 H1 5283 3.331 4.239 0.091 1.6981 0.7899 -1.4075 1680TIP3 H2 5284 3.220 4.146 0.046 1.8502 -0.5531 0.8339 1681TIP3 OH2 5285 0.274 4.116 2.268 0.2369 -0.1531 -0.9297 1681TIP3 H1 5286 0.194 4.093 2.315 -0.6468 0.7790 -1.8921 1681TIP3 H2 5287 0.246 4.120 2.176 1.2576 0.7368 -1.2166 1682TIP3 OH2 5288 2.522 3.868 4.336 -0.7135 -0.4288 0.3357 1682TIP3 H1 5289 2.595 3.824 4.380 -2.5069 -0.8743 3.0461 1682TIP3 H2 5290 2.550 3.873 4.244 1.9570 -2.1242 0.9354 1683TIP3 OH2 5291 3.947 4.457 0.193 0.8952 -0.3898 0.1536 1683TIP3 H1 5292 3.961 4.388 0.257 0.6142 -0.7633 -0.1880 1683TIP3 H2 5293 4.017 4.520 0.210 1.4848 -1.0254 0.0986 1684TIP3 OH2 5294 0.762 1.209 0.212 -0.0315 0.2700 -0.0423 1684TIP3 H1 5295 0.721 1.180 0.294 2.5570 0.1219 1.3143 1684TIP3 H2 5296 0.819 1.281 0.238 1.0463 0.0550 -1.6536 1685TIP3 OH2 5297 1.946 1.213 0.542 0.2986 0.2877 -0.0924 1685TIP3 H1 5298 1.985 1.269 0.474 0.3879 -0.7871 -0.9556 1685TIP3 H2 5299 1.890 1.272 0.592 -0.3257 0.9955 -1.5485 1686TIP3 OH2 5300 1.153 0.452 2.357 -0.0905 0.3897 -0.0831 1686TIP3 H1 5301 1.189 0.480 2.441 0.5354 -0.0878 -0.1818 1686TIP3 H2 5302 1.140 0.533 2.308 2.1611 0.5396 -0.5600 1687TIP3 OH2 5303 2.396 0.097 3.832 -0.2943 -0.2927 -0.1231 1687TIP3 H1 5304 2.346 0.086 3.914 -0.4260 -0.5050 -0.2295 1687TIP3 H2 5305 2.487 0.106 3.860 -0.3232 -0.4989 0.0398 1688TIP3 OH2 5306 4.594 1.713 2.525 -0.0057 0.3253 -0.3191 1688TIP3 H1 5307 4.686 1.725 2.498 -0.1039 0.1037 -0.7623 1688TIP3 H2 5308 4.547 1.697 2.443 -0.5282 0.9575 -0.1508 1689TIP3 OH2 5309 0.662 2.833 1.367 0.2442 -0.4326 0.9753 1689TIP3 H1 5310 0.672 2.896 1.439 -0.4060 0.6263 0.1739 1689TIP3 H2 5311 0.744 2.840 1.318 0.3155 -0.4723 1.0885 1690TIP3 OH2 5312 1.975 2.310 2.920 -0.0620 -0.4383 -0.3715 1690TIP3 H1 5313 1.970 2.371 2.994 -1.1299 -2.1665 1.0778 1690TIP3 H2 5314 1.922 2.351 2.852 -1.5427 -0.1178 0.9015 1691TIP3 OH2 5315 2.090 2.991 1.808 0.0215 -0.5939 -0.5487 1691TIP3 H1 5316 2.042 2.965 1.729 2.1014 -0.0253 -2.0998 1691TIP3 H2 5317 2.144 2.915 1.830 -1.2883 -1.1372 1.0275 1692TIP3 OH2 5318 4.588 0.098 1.217 0.8802 -0.2090 0.0611 1692TIP3 H1 5319 4.630 0.076 1.300 -0.7301 -1.3303 0.6175 1692TIP3 H2 5320 4.544 0.182 1.234 1.7419 0.2978 -0.1287 1693TIP3 OH2 5321 4.459 3.669 4.444 0.6352 0.2431 0.7968 1693TIP3 H1 5322 4.513 3.663 4.523 1.7887 2.3296 0.2557 1693TIP3 H2 5323 4.521 3.687 4.373 -0.5605 0.5226 -0.2281 1694TIP3 OH2 5324 0.217 0.855 3.368 -0.6645 0.4289 0.0747 1694TIP3 H1 5325 0.276 0.926 3.395 -0.5561 -0.2815 1.8016 1694TIP3 H2 5326 0.152 0.899 3.313 0.1943 1.6157 -0.0465 1695TIP3 OH2 5327 0.034 1.754 1.047 -0.4158 -0.4285 -0.0258 1695TIP3 H1 5328 0.003 1.777 1.134 0.0844 -0.5651 0.1911 1695TIP3 H2 5329 0.067 1.665 1.055 0.2827 -0.1916 -0.1810 1696TIP3 OH2 5330 2.333 3.628 3.558 0.1515 -0.5184 0.3040 1696TIP3 H1 5331 2.394 3.600 3.627 -0.2473 -1.0255 0.4528 1696TIP3 H2 5332 2.386 3.684 3.501 0.6557 -0.6259 0.6593 1697TIP3 OH2 5333 1.437 2.171 3.999 -0.0330 0.2555 -0.0743 1697TIP3 H1 5334 1.512 2.217 4.036 -0.6661 0.2983 1.2041 1697TIP3 H2 5335 1.475 2.111 3.935 1.1386 0.0141 0.8041 1698TIP3 OH2 5336 3.836 0.237 0.909 -0.1078 0.0423 0.0401 1698TIP3 H1 5337 3.844 0.155 0.958 -0.8673 0.4914 0.9519 1698TIP3 H2 5338 3.862 0.305 0.971 -1.2742 0.6400 -0.0852 1699TIP3 OH2 5339 0.585 2.528 0.175 -0.2705 -0.1962 -0.2267 1699TIP3 H1 5340 0.671 2.543 0.136 -0.1350 -0.8081 -0.1806 1699TIP3 H2 5341 0.603 2.502 0.265 -0.4762 -0.6950 -0.3228 1700TIP3 OH2 5342 3.105 2.784 0.511 0.2384 -0.2253 0.1241 1700TIP3 H1 5343 3.171 2.716 0.526 -0.8862 -1.1565 1.1059 1700TIP3 H2 5344 3.117 2.845 0.584 1.1708 0.6123 -0.6937 1701TIP3 OH2 5345 3.290 3.414 0.525 0.2017 -0.4251 0.7995 1701TIP3 H1 5346 3.247 3.482 0.473 0.2091 0.9535 2.5284 1701TIP3 H2 5347 3.235 3.336 0.513 -1.3641 0.6169 0.9532 1702TIP3 OH2 5348 2.492 2.463 0.615 -0.5541 -0.6966 -0.3281 1702TIP3 H1 5349 2.487 2.549 0.573 1.2777 -1.2281 -1.7630 1702TIP3 H2 5350 2.460 2.478 0.704 0.3240 1.6210 -0.3303 1703TIP3 OH2 5351 3.832 2.373 1.219 0.3355 -0.0004 -0.2007 1703TIP3 H1 5352 3.919 2.395 1.254 0.3630 -0.3545 -0.0332 1703TIP3 H2 5353 3.845 2.289 1.175 0.1459 0.1022 -0.4504 1704TIP3 OH2 5354 1.616 2.377 2.508 0.3616 -0.1850 0.0799 1704TIP3 H1 5355 1.525 2.404 2.498 0.2938 -0.3048 0.3823 1704TIP3 H2 5356 1.647 2.363 2.418 -0.2844 -1.3799 0.0336 1705TIP3 OH2 5357 0.008 0.317 1.436 -0.2368 -0.1499 -0.7783 1705TIP3 H1 5358 0.042 0.375 1.504 0.1928 -0.2224 -0.9306 1705TIP3 H2 5359 0.081 0.304 1.376 -1.0493 1.1962 -2.1327 1706TIP3 OH2 5360 2.730 0.800 2.842 -0.0867 0.1260 0.5669 1706TIP3 H1 5361 2.642 0.806 2.879 -0.4858 -0.2644 -0.2803 1706TIP3 H2 5362 2.769 0.725 2.887 -0.7816 -0.7268 -0.2010 1707TIP3 OH2 5363 3.739 1.671 3.839 0.8098 0.0893 0.1608 1707TIP3 H1 5364 3.728 1.612 3.914 1.0456 -2.1596 -1.4640 1707TIP3 H2 5365 3.651 1.678 3.802 1.0611 -0.5989 -0.5890 1708TIP3 OH2 5366 4.233 4.704 4.399 0.3820 0.2818 0.0391 1708TIP3 H1 5367 4.211 4.630 4.342 0.7735 0.5271 -0.4378 1708TIP3 H2 5368 4.287 4.666 4.468 -1.1026 -0.2471 0.9646 1709TIP3 OH2 5369 2.575 3.483 3.954 0.1902 0.0951 0.2924 1709TIP3 H1 5370 2.650 3.428 3.977 0.0310 -0.3150 -0.1572 1709TIP3 H2 5371 2.507 3.458 4.016 -0.5028 -1.5784 -1.0419 1710TIP3 OH2 5372 2.760 1.816 4.460 -0.5200 0.2051 -0.0583 1710TIP3 H1 5373 2.796 1.727 4.468 -3.2074 -1.0074 -0.3378 1710TIP3 H2 5374 2.836 1.873 4.468 1.4662 -2.1375 -0.8722 1711TIP3 OH2 5375 0.651 4.688 2.850 0.2739 0.6198 0.3296 1711TIP3 H1 5376 0.677 4.776 2.822 1.6026 0.1196 -0.0941 1711TIP3 H2 5377 0.630 4.642 2.769 0.8641 0.1686 0.4191 1712TIP3 OH2 5378 4.561 0.709 0.529 0.1391 -0.3114 0.2252 1712TIP3 H1 5379 4.502 0.633 0.532 0.6301 -0.6826 0.6367 1712TIP3 H2 5380 4.516 0.776 0.579 0.8410 -1.1633 2.0859 1713TIP3 OH2 5381 2.728 3.677 1.589 -0.0693 -0.2224 -0.2445 1713TIP3 H1 5382 2.817 3.670 1.556 -0.1796 0.1529 -0.6378 1713TIP3 H2 5383 2.673 3.654 1.513 -0.3486 1.4352 -0.5773 1714TIP3 OH2 5384 4.579 0.855 0.231 0.1603 0.6287 -1.0078 1714TIP3 H1 5385 4.597 0.772 0.188 -0.4007 -0.4007 0.6819 1714TIP3 H2 5386 4.629 0.852 0.313 0.7673 2.3052 -1.2608 1715TIP3 OH2 5387 3.879 1.473 1.332 -0.0132 -0.1035 -0.5310 1715TIP3 H1 5388 3.930 1.395 1.312 1.0144 0.5019 -0.3459 1715TIP3 H2 5389 3.874 1.476 1.427 0.9328 0.6561 -0.4928 1716TIP3 OH2 5390 4.363 0.613 1.276 0.6212 -0.1608 -0.1654 1716TIP3 H1 5391 4.351 0.522 1.302 1.6862 -0.0945 0.6097 1716TIP3 H2 5392 4.451 0.617 1.239 1.8788 1.1150 2.6517 1717TIP3 OH2 5393 1.607 2.464 0.827 -0.5060 -0.5708 0.2540 1717TIP3 H1 5394 1.566 2.549 0.806 -2.2001 -1.5480 -0.5973 1717TIP3 H2 5395 1.665 2.447 0.753 -0.8042 -0.5378 0.0097 1718TIP3 OH2 5396 3.345 1.892 0.901 0.0117 0.1559 0.3767 1718TIP3 H1 5397 3.313 1.804 0.881 -1.1131 0.0591 2.3824 1718TIP3 H2 5398 3.306 1.913 0.985 1.1558 2.1545 0.4602 1719TIP3 OH2 5399 2.647 4.302 1.507 -0.2692 -0.0177 0.3375 1719TIP3 H1 5400 2.662 4.370 1.441 -0.2821 1.4693 1.8004 1719TIP3 H2 5401 2.656 4.219 1.459 1.7660 0.9568 -1.1177 1720TIP3 OH2 5402 2.812 3.541 0.745 0.4476 0.2560 -0.0334 1720TIP3 H1 5403 2.875 3.489 0.696 1.4050 1.2290 0.1129 1720TIP3 H2 5404 2.726 3.516 0.710 0.9211 -0.9255 -0.3901 1721TIP3 OH2 5405 0.909 1.066 1.815 0.1283 0.8387 0.1318 1721TIP3 H1 5406 0.965 1.143 1.810 0.0860 0.8902 0.4174 1721TIP3 H2 5407 0.826 1.099 1.850 0.2079 0.6137 0.5385 1722TIP3 OH2 5408 1.378 2.347 1.383 -0.2583 -0.1487 -0.0298 1722TIP3 H1 5409 1.389 2.442 1.384 -1.8076 0.1141 2.5975 1722TIP3 H2 5410 1.446 2.315 1.442 -0.0967 -0.6176 -0.4669 1723TIP3 OH2 5411 2.470 4.528 0.933 -0.4232 -0.2451 0.3449 1723TIP3 H1 5412 2.552 4.483 0.911 0.7514 2.0245 -0.3283 1723TIP3 H2 5413 2.424 4.536 0.850 -1.0469 -0.9619 0.6148 1724TIP3 OH2 5414 2.114 3.390 0.641 0.1548 0.0112 0.6471 1724TIP3 H1 5415 2.100 3.346 0.725 -0.7297 0.1212 0.5697 1724TIP3 H2 5416 2.112 3.319 0.577 -0.1138 0.0241 0.6367 1725TIP3 OH2 5417 3.633 1.270 0.479 0.0483 0.0462 -0.3396 1725TIP3 H1 5418 3.591 1.188 0.454 -0.7866 0.5153 -0.5172 1725TIP3 H2 5419 3.571 1.311 0.540 1.3026 -0.3255 1.2718 1726TIP3 OH2 5420 3.737 2.120 3.045 0.3116 0.0253 0.6824 1726TIP3 H1 5421 3.726 2.068 3.125 1.4190 -0.9245 0.2321 1726TIP3 H2 5422 3.661 2.097 2.991 0.6358 -0.9042 0.6129 1727TIP3 OH2 5423 1.989 1.853 2.158 -0.3040 0.4457 -0.3434 1727TIP3 H1 5424 2.037 1.905 2.223 -1.1973 0.0874 0.6257 1727TIP3 H2 5425 2.037 1.867 2.076 0.6749 1.1383 0.3278 1728TIP3 OH2 5426 0.682 3.869 4.652 -0.3651 -0.6132 -0.3420 1728TIP3 H1 5427 0.744 3.928 4.609 0.3425 -0.0992 1.3164 1728TIP3 H2 5428 0.606 3.868 4.594 -0.7053 2.5116 -0.1113 1729TIP3 OH2 5429 3.997 2.323 3.632 -0.1699 0.4962 -0.1948 1729TIP3 H1 5430 4.065 2.387 3.612 0.6515 0.3026 1.8009 1729TIP3 H2 5431 3.954 2.357 3.711 -0.6126 -0.7327 0.1161 1730TIP3 OH2 5432 1.872 1.331 4.501 0.5352 0.8206 0.1350 1730TIP3 H1 5433 1.904 1.274 4.571 -0.2418 -1.9579 -1.6283 1730TIP3 H2 5434 1.951 1.359 4.455 0.8947 0.3550 0.4495 1731TIP3 OH2 5435 3.655 3.406 4.543 0.2499 0.1047 -0.1090 1731TIP3 H1 5436 3.662 3.461 4.621 -1.1716 0.5365 -0.2588 1731TIP3 H2 5437 3.708 3.329 4.563 -0.4252 0.0074 1.4593 1732TIP3 OH2 5438 3.341 4.764 4.020 -0.0318 0.0359 -0.0605 1732TIP3 H1 5439 3.356 0.014 4.052 -1.2091 0.6820 -1.2107 1732TIP3 H2 5440 3.264 4.734 4.067 0.8620 -0.7508 0.9694 1733TIP3 OH2 5441 2.480 0.606 4.741 -0.0025 0.0140 -0.2326 1733TIP3 H1 5442 2.394 0.633 4.772 -0.4234 -0.1499 -1.2095 1733TIP3 H2 5443 2.463 0.565 4.656 1.0220 -0.1475 -0.3761 1734TIP3 OH2 5444 4.511 0.259 0.998 -0.2611 -0.4894 -0.2079 1734TIP3 H1 5445 4.571 0.196 1.036 0.4700 -0.1071 -0.7028 1734TIP3 H2 5446 4.494 0.226 0.909 -0.6744 -0.5227 -0.1200 1735TIP3 OH2 5447 1.548 1.971 4.536 0.3696 -0.0345 0.8254 1735TIP3 H1 5448 1.586 1.883 4.542 1.5963 0.5627 2.1431 1735TIP3 H2 5449 1.596 2.013 4.465 -2.1897 -1.2856 -1.9109 1736TIP3 OH2 5450 4.083 0.306 3.105 -0.3237 -0.0105 -0.1935 1736TIP3 H1 5451 4.081 0.354 3.187 -2.8974 -0.1116 -0.1046 1736TIP3 H2 5452 4.021 0.352 3.048 0.0252 -1.0116 -1.4494 1737TIP3 OH2 5453 0.898 0.263 1.203 -0.0654 0.1056 -0.1918 1737TIP3 H1 5454 0.956 0.217 1.264 0.7286 0.9523 -0.2902 1737TIP3 H2 5455 0.925 0.354 1.209 -1.3524 0.5089 -0.3030 1738TIP3 OH2 5456 4.776 0.629 4.610 -0.5725 -0.2531 -0.0998 1738TIP3 H1 5457 4.740 0.716 4.630 0.4395 0.0049 0.6667 1738TIP3 H2 5458 4.708 0.587 4.557 -0.4614 1.5251 -1.7389 1739TIP3 OH2 5459 1.066 0.612 3.642 0.3637 0.2316 0.2746 1739TIP3 H1 5460 1.137 0.549 3.637 -0.3178 -0.5484 0.1310 1739TIP3 H2 5461 1.021 0.603 3.558 1.4067 2.3291 -0.5682 1740TIP3 OH2 5462 1.893 3.750 1.681 0.3322 -0.3895 0.1563 1740TIP3 H1 5463 1.915 3.674 1.628 0.7650 -0.3704 0.3080 1740TIP3 H2 5464 1.820 3.791 1.634 0.2299 -0.7825 -0.0326 1741TIP3 OH2 5465 1.053 1.314 0.065 -0.0814 -0.2525 1.0164 1741TIP3 H1 5466 1.097 1.398 0.077 -0.5187 0.1231 0.0828 1741TIP3 H2 5467 0.998 1.327 4.826 -0.8695 -1.1060 1.4234 1742TIP3 OH2 5468 2.598 0.644 4.208 -0.1209 -0.3657 -0.4940 1742TIP3 H1 5469 2.509 0.661 4.236 0.1510 0.3966 -0.0660 1742TIP3 H2 5470 2.636 0.731 4.193 0.5911 -0.6709 -0.5313 1743TIP3 OH2 5471 3.274 3.955 1.870 0.0939 -0.1597 -0.4118 1743TIP3 H1 5472 3.293 4.042 1.905 1.4235 -1.3742 2.1077 1743TIP3 H2 5473 3.179 3.953 1.859 0.0652 1.6579 -0.7539 1744TIP3 OH2 5474 3.913 2.723 2.709 -0.0119 -0.9496 -0.4696 1744TIP3 H1 5475 3.889 2.797 2.652 -0.6145 -1.1825 -0.5264 1744TIP3 H2 5476 3.867 2.648 2.672 0.6999 -1.3887 -0.4854 1745TIP3 OH2 5477 4.706 4.812 2.806 -0.0466 -0.4249 0.3231 1745TIP3 H1 5478 4.715 0.047 2.867 -2.0416 0.0482 0.0999 1745TIP3 H2 5479 4.671 0.013 2.726 1.6570 -1.1818 -0.8755 1746TIP3 OH2 5480 4.237 1.595 4.728 0.1498 0.1364 -0.3556 1746TIP3 H1 5481 4.281 1.619 4.810 0.2582 0.3911 -0.4866 1746TIP3 H2 5482 4.281 1.648 4.661 -0.4883 0.5436 -0.4591 1747TIP3 OH2 5483 2.079 0.408 2.232 -0.1962 -0.3036 -0.2584 1747TIP3 H1 5484 2.040 0.327 2.264 0.3176 -1.2655 -1.9841 1747TIP3 H2 5485 2.020 0.438 2.163 0.1477 0.2578 -0.3107 1748TIP3 OH2 5486 2.636 3.723 1.868 0.0836 -0.5255 0.3129 1748TIP3 H1 5487 2.541 3.733 1.873 0.1991 1.7232 -0.6015 1748TIP3 H2 5488 2.652 3.685 1.781 0.0531 0.0496 0.0522 1749TIP3 OH2 5489 1.458 1.724 0.976 -0.4349 -0.4802 -0.4166 1749TIP3 H1 5490 1.446 1.766 0.891 -0.9119 0.5844 0.1497 1749TIP3 H2 5491 1.370 1.694 1.000 -0.5684 0.4512 0.3034 1750TIP3 OH2 5492 2.528 2.318 2.484 -0.2555 0.2776 -0.3919 1750TIP3 H1 5493 2.562 2.384 2.544 0.3860 -0.0236 -0.4121 1750TIP3 H2 5494 2.517 2.240 2.538 0.8106 -0.1457 -0.7488 1751TIP3 OH2 5495 0.755 3.465 0.712 0.1328 -0.4575 0.3306 1751TIP3 H1 5496 0.748 3.551 0.754 1.2484 0.1854 -0.7592 1751TIP3 H2 5497 0.706 3.475 0.630 1.9047 -0.2138 -0.7391 1752TIP3 OH2 5498 2.350 1.844 0.280 0.0496 0.2756 0.2856 1752TIP3 H1 5499 2.378 1.930 0.311 -1.2162 1.4350 -1.5718 1752TIP3 H2 5500 2.365 1.846 0.186 -2.3983 -0.4921 -0.2008 1753TIP3 OH2 5501 4.780 1.884 3.497 -0.0965 0.0484 -0.0889 1753TIP3 H1 5502 4.785 1.979 3.509 0.0274 -0.0687 0.8730 1753TIP3 H2 5503 4.804 1.848 3.582 -0.9929 -0.8313 -0.1936 1754TIP3 OH2 5504 4.106 2.732 3.313 -0.1131 0.2007 0.1974 1754TIP3 H1 5505 4.169 2.795 3.347 -1.0172 0.6291 1.1659 1754TIP3 H2 5506 4.054 2.781 3.249 0.7322 -0.2406 -0.8441 1755TIP3 OH2 5507 4.017 1.901 0.461 -0.1003 -0.3261 0.8718 1755TIP3 H1 5508 4.075 1.950 0.520 0.8677 -1.3225 0.7791 1755TIP3 H2 5509 3.937 1.953 0.458 0.7403 1.0407 1.0970 1756TIP3 OH2 5510 4.167 0.010 0.996 0.4998 -0.0483 -0.0298 1756TIP3 H1 5511 4.220 4.831 1.074 -0.9917 0.6712 1.2030 1756TIP3 H2 5512 4.079 4.819 1.020 -0.0718 0.5716 -1.2807 1757TIP3 OH2 5513 3.249 2.257 4.452 0.6002 0.4834 0.2552 1757TIP3 H1 5514 3.219 2.301 4.531 0.4244 -0.0147 0.4704 1757TIP3 H2 5515 3.278 2.171 4.482 -1.9719 -0.7701 -0.5826 1758TIP3 OH2 5516 3.500 3.122 1.534 -0.2195 -0.5391 0.0608 1758TIP3 H1 5517 3.484 3.161 1.620 -0.0748 -1.2279 0.4036 1758TIP3 H2 5518 3.425 3.065 1.518 0.5683 -1.7578 0.5195 1759TIP3 OH2 5519 3.858 3.886 2.760 -0.3434 -0.1658 0.3893 1759TIP3 H1 5520 3.876 3.951 2.828 -1.4773 -1.8112 2.3891 1759TIP3 H2 5521 3.816 3.935 2.690 1.4263 1.7120 0.5512 1760TIP3 OH2 5522 4.102 4.657 0.465 -0.4301 0.0810 0.1020 1760TIP3 H1 5523 4.108 4.650 0.561 -0.1032 -0.3982 0.0492 1760TIP3 H2 5524 4.050 4.736 0.450 0.7291 0.9753 0.6647 1761TIP3 OH2 5525 4.072 0.597 1.596 -0.3460 0.5779 -0.4826 1761TIP3 H1 5526 4.114 0.676 1.561 0.0411 -0.0401 -1.4420 1761TIP3 H2 5527 4.010 0.630 1.661 -0.7237 1.7338 -1.3835 1762TIP3 OH2 5528 3.812 0.825 2.721 0.6160 0.6259 0.3524 1762TIP3 H1 5529 3.856 0.907 2.744 -1.3704 1.6805 0.6748 1762TIP3 H2 5530 3.869 0.756 2.754 1.5576 1.9399 1.5496 1763TIP3 OH2 5531 0.409 4.836 2.199 0.3794 -0.0370 0.4756 1763TIP3 H1 5532 0.485 0.053 2.184 -0.5421 1.2664 0.4860 1763TIP3 H2 5533 0.375 0.025 2.285 -0.5461 -0.0710 0.1363 1764TIP3 OH2 5534 2.770 1.830 0.843 0.1694 0.1986 -0.2979 1764TIP3 H1 5535 2.736 1.760 0.788 -0.3860 0.6414 -0.5242 1764TIP3 H2 5536 2.696 1.856 0.897 0.4529 0.4184 -0.0094 1765TIP3 OH2 5537 3.015 3.630 4.030 -0.2169 0.2875 -0.1973 1765TIP3 H1 5538 2.944 3.640 3.968 -0.3048 -1.3069 -0.4096 1765TIP3 H2 5539 3.084 3.688 3.998 -0.5405 0.0558 -1.3631 1766TIP3 OH2 5540 3.684 4.004 0.598 -0.5712 0.0567 -0.0418 1766TIP3 H1 5541 3.593 4.018 0.625 -1.0583 -1.1990 -0.9363 1766TIP3 H2 5542 3.706 4.080 0.544 -0.7590 0.8272 0.9387 1767TIP3 OH2 5543 2.575 2.751 2.181 0.0134 -0.4526 0.0739 1767TIP3 H1 5544 2.569 2.778 2.273 -1.0114 0.1736 -0.1630 1767TIP3 H2 5545 2.485 2.757 2.148 0.3160 -0.9983 -0.8801 1768TIP3 OH2 5546 0.277 4.505 0.350 0.1098 -0.2317 0.1661 1768TIP3 H1 5547 0.352 4.506 0.290 1.6419 0.0870 1.9496 1768TIP3 H2 5548 0.313 4.468 0.431 -1.5997 0.2339 1.1799 1769TIP3 OH2 5549 2.701 3.383 3.499 0.3765 -0.0871 -0.0399 1769TIP3 H1 5550 2.610 3.414 3.505 0.9653 1.7992 -0.2347 1769TIP3 H2 5551 2.754 3.460 3.518 1.9594 -1.0104 -0.5173 1770TIP3 OH2 5552 2.768 4.740 2.914 0.9488 0.6984 0.2514 1770TIP3 H1 5553 2.730 4.652 2.921 -0.5906 1.3186 0.2929 1770TIP3 H2 5554 2.778 4.754 2.820 0.3320 0.8067 0.1962 1771TIP3 OH2 5555 3.281 0.921 0.652 -0.8312 0.0906 -0.0148 1771TIP3 H1 5556 3.319 0.921 0.564 -1.3320 2.4610 -0.2926 1771TIP3 H2 5557 3.276 0.829 0.676 -0.0489 -0.5730 -2.1926 1772TIP3 OH2 5558 1.447 2.657 4.790 0.3429 0.2059 -0.1892 1772TIP3 H1 5559 1.370 2.606 4.815 0.9079 -0.1572 0.8765 1772TIP3 H2 5560 1.438 2.739 0.001 1.2163 -0.3137 0.8693 1773TIP3 OH2 5561 3.313 4.151 0.315 -0.2688 -0.1073 0.1565 1773TIP3 H1 5562 3.308 4.056 0.302 -1.2245 -0.3640 2.0149 1773TIP3 H2 5563 3.397 4.165 0.358 0.0940 -0.0442 -0.5693 1774TIP3 OH2 5564 2.463 2.715 0.528 0.0827 -0.0538 0.2612 1774TIP3 H1 5565 2.452 2.794 0.476 -0.8265 -0.0226 0.4831 1774TIP3 H2 5566 2.503 2.745 0.610 -0.9360 0.2957 0.6434 1775TIP3 OH2 5567 0.620 1.027 4.259 -0.2019 0.3324 0.5905 1775TIP3 H1 5568 0.707 1.034 4.299 0.1888 1.1472 -0.3554 1775TIP3 H2 5569 0.610 0.934 4.240 0.1843 0.1370 1.3111 1776TIP3 OH2 5570 0.772 3.265 2.472 0.1607 -0.5195 -0.2281 1776TIP3 H1 5571 0.758 3.278 2.565 1.1554 0.1652 -0.1597 1776TIP3 H2 5572 0.849 3.318 2.451 -0.1572 -0.5037 -1.4746 1777TIP3 OH2 5573 3.990 0.441 3.836 0.2819 0.0771 -0.1129 1777TIP3 H1 5574 3.942 0.359 3.845 0.9111 -0.1928 0.9662 1777TIP3 H2 5575 3.932 0.498 3.785 0.3665 -1.4480 -1.9948 1778TIP3 OH2 5576 3.388 0.228 2.769 0.4290 -0.8480 -0.0890 1778TIP3 H1 5577 3.361 0.137 2.771 -0.5034 -0.6211 -1.2734 1778TIP3 H2 5578 3.356 0.261 2.685 -0.6047 0.9652 0.9367 1779TIP3 OH2 5579 2.862 2.054 1.753 0.1213 -0.0646 -0.3001 1779TIP3 H1 5580 2.927 2.008 1.806 0.3695 1.7963 1.0991 1779TIP3 H2 5581 2.892 2.043 1.663 0.4761 -2.0939 0.0063 1780TIP3 OH2 5582 4.817 4.367 0.608 0.3943 -0.4109 0.0052 1780TIP3 H1 5583 4.806 4.457 0.639 0.9553 -0.2878 -0.1396 1780TIP3 H2 5584 4.769 4.364 0.525 0.4584 -0.2126 -0.0407 1781TIP3 OH2 5585 1.234 3.006 2.863 0.1411 -1.0371 0.7897 1781TIP3 H1 5586 1.245 3.095 2.898 -0.2980 -0.6197 -0.0819 1781TIP3 H2 5587 1.151 2.976 2.898 -0.4279 -0.5165 -0.0630 1782TIP3 OH2 5588 0.473 4.444 3.807 0.1592 -0.3464 0.4278 1782TIP3 H1 5589 0.453 4.364 3.759 -2.0550 1.1026 -1.2715 1782TIP3 H2 5590 0.387 4.484 3.824 1.2113 2.1809 0.2959 1783TIP3 OH2 5591 2.671 0.893 3.285 -0.0772 -0.4978 0.3121 1783TIP3 H1 5592 2.609 0.834 3.242 -1.2838 0.2157 1.0209 1783TIP3 H2 5593 2.662 0.873 3.378 -0.1235 0.4345 0.5135 1784TIP3 OH2 5594 0.947 2.096 3.719 0.0994 -0.1260 -0.0597 1784TIP3 H1 5595 0.926 2.052 3.802 -0.2852 0.9506 0.4364 1784TIP3 H2 5596 0.955 2.188 3.743 1.4155 0.0194 -0.9746 1785TIP3 OH2 5597 3.671 0.141 2.190 0.3759 -0.0916 -0.5106 1785TIP3 H1 5598 3.676 0.231 2.223 0.2557 -0.2167 -0.1484 1785TIP3 H2 5599 3.606 0.099 2.246 1.5810 -0.8556 0.3634 1786TIP3 OH2 5600 1.445 1.536 0.167 -0.1995 -0.4895 0.1909 1786TIP3 H1 5601 1.386 1.486 0.224 1.2700 -2.0982 0.3682 1786TIP3 H2 5602 1.532 1.518 0.201 0.5765 -0.0026 -1.4391 1787TIP3 OH2 5603 2.201 2.784 3.684 -0.0208 -0.1464 0.3913 1787TIP3 H1 5604 2.250 2.704 3.707 -0.6497 -0.6481 0.0221 1787TIP3 H2 5605 2.116 2.772 3.725 -0.3533 0.0206 -0.2346 1788TIP3 OH2 5606 3.496 1.946 4.288 -0.1073 -0.1667 0.0081 1788TIP3 H1 5607 3.540 1.867 4.318 0.8965 -0.1344 -1.2974 1788TIP3 H2 5608 3.526 2.014 4.349 1.7024 -0.1557 -0.8030 1789TIP3 OH2 5609 1.871 1.240 3.338 0.2330 0.5185 -0.4380 1789TIP3 H1 5610 1.846 1.260 3.428 -0.2672 0.8970 -0.6590 1789TIP3 H2 5611 1.921 1.316 3.310 1.3846 -0.0936 -0.1077 1790TIP3 OH2 5612 4.315 0.952 0.806 0.2306 0.6977 0.2510 1790TIP3 H1 5613 4.279 0.956 0.895 -1.8505 0.6970 -0.5263 1790TIP3 H2 5614 4.310 1.042 0.774 -1.4989 0.3093 -0.7118 1791TIP3 OH2 5615 3.318 3.826 4.291 0.3532 0.3697 -0.8112 1791TIP3 H1 5616 3.406 3.858 4.309 0.7540 -0.4221 -1.2988 1791TIP3 H2 5617 3.328 3.731 4.284 -0.9917 -0.0525 1.7677 1792TIP3 OH2 5618 1.909 2.264 0.157 -0.4208 0.3662 0.2458 1792TIP3 H1 5619 1.961 2.226 0.228 -0.7585 1.6658 1.2306 1792TIP3 H2 5620 1.957 2.242 0.077 0.8337 0.2447 1.0148 1793TIP3 OH2 5621 1.351 4.147 3.411 0.2110 0.9293 -0.8381 1793TIP3 H1 5622 1.297 4.069 3.423 2.2806 -0.7204 -1.4495 1793TIP3 H2 5623 1.412 4.123 3.340 1.8916 2.5323 -0.0366 1794TIP3 OH2 5624 1.681 1.911 4.775 0.0386 0.3112 0.3020 1794TIP3 H1 5625 1.771 1.880 4.770 -0.0348 0.1557 -0.1061 1794TIP3 H2 5626 1.676 1.983 4.713 -0.1458 0.2476 0.2405 1795TIP3 OH2 5627 1.987 4.390 0.956 0.1555 -0.2482 0.6295 1795TIP3 H1 5628 1.894 4.366 0.957 -0.3595 1.6222 1.8356 1795TIP3 H2 5629 2.017 4.374 1.046 0.4339 1.1672 0.8072 1796TIP3 OH2 5630 1.291 2.116 1.325 0.1137 -1.0429 -1.0593 1796TIP3 H1 5631 1.311 2.208 1.345 0.9986 -1.8342 2.3672 1796TIP3 H2 5632 1.265 2.117 1.234 1.5848 2.3996 -1.6184 1797TIP3 OH2 5633 4.247 2.380 1.098 0.7173 -0.0623 0.1588 1797TIP3 H1 5634 4.200 2.370 1.015 -0.4480 2.0719 0.4776 1797TIP3 H2 5635 4.332 2.415 1.073 0.9453 -0.8660 -0.2176 1798TIP3 OH2 5636 4.588 2.672 1.722 0.5600 -0.4182 -0.4485 1798TIP3 H1 5637 4.588 2.601 1.786 1.2335 0.6834 0.8388 1798TIP3 H2 5638 4.499 2.674 1.688 0.3799 -1.4952 -0.0853 1799TIP3 OH2 5639 4.620 4.736 1.709 -0.0475 0.0119 0.2113 1799TIP3 H1 5640 4.695 4.792 1.728 2.0187 -1.4691 -2.6533 1799TIP3 H2 5641 4.650 4.648 1.732 -0.3626 -0.7518 -2.0114 1800TIP3 OH2 5642 3.511 0.372 0.085 -0.1350 -0.0722 -0.1256 1800TIP3 H1 5643 3.506 0.467 0.093 1.2672 0.0036 -0.0175 1800TIP3 H2 5644 3.574 0.345 0.152 -0.7570 -1.1205 0.0674 1801TIP3 OH2 5645 4.098 0.927 3.186 -0.1549 -0.4651 0.1176 1801TIP3 H1 5646 4.127 0.881 3.265 0.0606 -0.7686 -0.1380 1801TIP3 H2 5647 4.127 0.872 3.114 1.9297 1.0438 -0.2930 1802TIP3 OH2 5648 0.834 4.634 3.111 0.7525 -0.5237 -0.1337 1802TIP3 H1 5649 0.893 4.587 3.169 1.3389 -1.0460 -1.1241 1802TIP3 H2 5650 0.872 4.623 3.024 1.3169 2.4072 -0.3462 1803TIP3 OH2 5651 2.962 3.363 0.582 0.4023 0.2855 0.1815 1803TIP3 H1 5652 3.031 3.299 0.602 0.2432 -0.3679 -1.2026 1803TIP3 H2 5653 2.894 3.311 0.539 0.1929 1.3485 -0.8070 1804TIP3 OH2 5654 2.886 2.789 4.562 0.1438 0.4095 0.7975 1804TIP3 H1 5655 2.846 2.703 4.576 -0.0158 0.4923 0.8554 1804TIP3 H2 5656 2.835 2.828 4.491 -1.2352 1.3576 2.2342 1805TIP3 OH2 5657 0.829 2.934 4.376 -0.3863 -0.0298 -0.3070 1805TIP3 H1 5658 0.909 2.986 4.379 -0.8378 0.6511 0.2958 1805TIP3 H2 5659 0.762 2.991 4.414 -1.5314 0.1014 -2.3545 1806TIP3 OH2 5660 1.370 1.057 4.433 0.5051 -0.0909 0.4848 1806TIP3 H1 5661 1.419 0.978 4.408 -0.7521 -1.3047 1.7034 1806TIP3 H2 5662 1.405 1.080 4.519 0.1043 0.0247 0.6162 1807TIP3 OH2 5663 1.590 1.514 1.252 -0.5057 -0.7839 -0.0224 1807TIP3 H1 5664 1.611 1.437 1.305 -3.1028 -1.6992 -0.2208 1807TIP3 H2 5665 1.575 1.480 1.164 1.0252 0.3736 -0.8043 1808TIP3 OH2 5666 3.581 1.207 4.463 -0.5050 0.1136 -0.1437 1808TIP3 H1 5667 3.569 1.112 4.457 1.0131 -0.0283 -1.6382 1808TIP3 H2 5668 3.570 1.226 4.557 0.9247 -1.8232 0.4998 1809TIP3 OH2 5669 0.388 1.134 3.918 -0.6522 0.0140 -0.3253 1809TIP3 H1 5670 0.461 1.166 3.971 -1.8045 0.5286 1.0277 1809TIP3 H2 5671 0.381 1.196 3.846 -1.7983 1.9679 1.3560 1810TIP3 OH2 5672 1.282 4.569 4.394 -0.2786 -0.2608 -0.3817 1810TIP3 H1 5673 1.307 4.639 4.454 -1.4068 0.0875 -0.2954 1810TIP3 H2 5674 1.363 4.548 4.347 0.8828 -1.2162 1.8887 1811TIP3 OH2 5675 3.119 1.847 3.540 0.1656 -0.0794 0.4022 1811TIP3 H1 5676 3.099 1.870 3.449 0.5973 -4.2783 -1.0010 1811TIP3 H2 5677 3.215 1.851 3.545 0.2090 -0.9063 0.3123 1812TIP3 OH2 5678 4.628 1.451 0.019 0.0388 -0.4158 0.1832 1812TIP3 H1 5679 4.622 1.525 4.797 -0.4425 -1.1470 -0.6833 1812TIP3 H2 5680 4.556 1.465 0.080 2.2753 1.9591 2.5337 1813TIP3 OH2 5681 1.220 4.449 3.797 0.6817 0.3255 -0.4205 1813TIP3 H1 5682 1.273 4.369 3.805 1.7142 1.1211 1.2875 1813TIP3 H2 5683 1.162 4.446 3.873 0.8713 1.2761 -0.2287 1814TIP3 OH2 5684 3.619 3.160 4.315 0.2723 0.4403 0.2763 1814TIP3 H1 5685 3.553 3.224 4.339 0.1992 -0.3501 2.4178 1814TIP3 H2 5686 3.569 3.079 4.301 0.7618 -0.5054 3.2275 1815TIP3 OH2 5687 2.830 2.814 2.048 -0.1678 0.2140 0.1626 1815TIP3 H1 5688 2.897 2.811 2.116 -0.6035 1.0635 0.6490 1815TIP3 H2 5689 2.748 2.792 2.094 -0.1189 -1.7700 -0.6096 1816TIP3 OH2 5690 1.422 0.896 3.525 -0.4269 -0.0913 0.1447 1816TIP3 H1 5691 1.408 0.931 3.613 -0.8309 -0.2753 0.1527 1816TIP3 H2 5692 1.482 0.822 3.538 0.6193 0.7231 0.1022 1817TIP3 OH2 5693 4.485 3.500 3.734 -0.0895 -0.3640 -0.2610 1817TIP3 H1 5694 4.580 3.515 3.737 -0.4671 2.5787 -0.1025 1817TIP3 H2 5695 4.470 3.462 3.648 1.1746 -0.3427 -0.5146 1818TIP3 OH2 5696 4.790 4.653 2.422 -0.5624 -0.2359 -0.0304 1818TIP3 H1 5697 4.785 4.728 2.363 -0.4741 -1.7646 -2.1078 1818TIP3 H2 5698 4.699 4.632 2.442 -0.7097 -0.7969 -1.1685 1819TIP3 OH2 5699 0.180 4.810 0.259 0.6891 -0.3624 -0.1637 1819TIP3 H1 5700 0.186 0.064 0.238 1.1077 -0.2277 0.5172 1819TIP3 H2 5701 0.245 4.797 0.328 -1.1313 -0.5872 1.5999 1820TIP3 OH2 5702 1.746 3.417 1.607 -0.1712 -0.0983 0.5555 1820TIP3 H1 5703 1.762 3.442 1.698 0.0034 -0.6452 0.6815 1820TIP3 H2 5704 1.766 3.323 1.605 -0.4451 -0.1452 0.0168 1821TIP3 OH2 5705 3.958 4.601 2.131 -0.0800 0.2231 -0.5063 1821TIP3 H1 5706 3.867 4.577 2.149 0.7600 -3.2244 -0.0801 1821TIP3 H2 5707 3.979 4.667 2.197 -2.2296 1.1841 -0.6904 1822TIP3 OH2 5708 1.687 0.510 4.805 0.2804 0.5371 -0.3928 1822TIP3 H1 5709 1.706 0.580 4.742 -0.1765 -0.0094 -1.1472 1822TIP3 H2 5710 1.732 0.433 4.770 -1.2860 -0.1784 -0.9371 1823TIP3 OH2 5711 0.613 4.588 2.607 -0.0894 -0.3323 -0.7442 1823TIP3 H1 5712 0.708 4.598 2.598 0.0112 -0.0982 0.4117 1823TIP3 H2 5713 0.582 4.574 2.518 1.0564 -0.6302 -1.1180 1824TIP3 OH2 5714 1.393 0.132 4.583 -0.0679 0.2432 -0.0548 1824TIP3 H1 5715 1.458 0.195 4.554 1.4776 -0.8297 0.9065 1824TIP3 H2 5716 1.349 0.174 4.657 -0.4291 0.9292 -0.6455 1825TIP3 OH2 5717 3.055 2.901 0.756 -0.0265 -0.2122 0.1283 1825TIP3 H1 5718 2.979 2.844 0.758 2.0601 -3.3366 -0.9805 1825TIP3 H2 5719 3.087 2.902 0.846 -0.7300 0.1708 0.3759 1826TIP3 OH2 5720 1.887 2.127 3.752 0.0302 0.0332 -0.0596 1826TIP3 H1 5721 1.922 2.204 3.795 -0.6951 0.9815 -1.0970 1826TIP3 H2 5722 1.793 2.146 3.741 -0.5817 -1.8266 1.4006 1827TIP3 OH2 5723 4.779 0.509 2.818 -0.2177 -0.1627 -0.0950 1827TIP3 H1 5724 4.691 0.491 2.851 -0.2118 0.9664 0.5716 1827TIP3 H2 5725 4.820 0.562 2.886 0.9507 -0.5698 -0.4492 1828TIP3 OH2 5726 3.287 4.571 3.811 0.3418 -0.1245 -0.1347 1828TIP3 H1 5727 3.382 4.577 3.805 0.2991 1.8904 0.2913 1828TIP3 H2 5728 3.262 4.649 3.861 -1.3802 -1.7183 1.6698 1829TIP3 OH2 5729 0.778 1.573 2.950 -0.2727 0.1728 -0.2819 1829TIP3 H1 5730 0.687 1.545 2.945 -0.4793 1.0207 -3.4487 1829TIP3 H2 5731 0.774 1.661 2.987 -0.2842 -1.0020 2.8581 1830TIP3 OH2 5732 1.242 3.665 2.079 0.3775 -0.3644 -0.2004 1830TIP3 H1 5733 1.170 3.699 2.132 0.8387 0.6511 -0.1895 1830TIP3 H2 5734 1.309 3.640 2.143 0.5525 -0.0418 -0.2513 1831TIP3 OH2 5735 4.348 1.581 4.006 -0.1341 0.6742 -0.1481 1831TIP3 H1 5736 4.272 1.619 4.050 -1.0276 -0.7738 -0.3943 1831TIP3 H2 5737 4.423 1.618 4.053 -1.0186 -0.0687 2.0002 1832TIP3 OH2 5738 0.199 4.765 0.801 -0.6380 0.1139 -0.3379 1832TIP3 H1 5739 0.145 4.792 0.727 1.0718 -1.2996 -2.2361 1832TIP3 H2 5740 0.237 4.681 0.773 -0.5026 -0.8685 2.4775 1833TIP3 OH2 5741 2.741 2.255 2.118 -0.5426 0.1209 0.3451 1833TIP3 H1 5742 2.738 2.299 2.203 0.6803 0.3421 0.2864 1833TIP3 H2 5743 2.752 2.162 2.139 -0.3164 0.1668 0.4297 1834TIP3 OH2 5744 0.735 3.387 1.860 0.4627 0.5792 0.1514 1834TIP3 H1 5745 0.723 3.340 1.778 0.0206 -1.4799 1.3337 1834TIP3 H2 5746 0.818 3.433 1.849 0.7488 -0.1900 -1.1870 1835TIP3 OH2 5747 3.757 3.074 2.195 -0.3042 -0.1753 -0.4496 1835TIP3 H1 5748 3.768 3.126 2.115 -0.4551 -0.1591 -0.4609 1835TIP3 H2 5749 3.772 3.136 2.266 -1.9387 0.2595 -0.4334 1836TIP3 OH2 5750 2.724 2.567 2.867 0.0194 -0.4889 0.4038 1836TIP3 H1 5751 2.772 2.564 2.785 0.6266 -1.1438 0.7676 1836TIP3 H2 5752 2.659 2.636 2.855 0.9589 0.3274 -0.1519 1837TIP3 OH2 5753 3.774 1.726 1.498 0.1821 -0.4882 -0.1644 1837TIP3 H1 5754 3.858 1.727 1.452 0.9475 -0.3950 1.1968 1837TIP3 H2 5755 3.767 1.637 1.532 0.7323 0.0576 1.4632 1838TIP3 OH2 5756 2.442 2.260 1.550 -0.7922 -0.0329 0.1205 1838TIP3 H1 5757 2.424 2.301 1.634 -0.3165 -1.0797 0.7525 1838TIP3 H2 5758 2.481 2.175 1.572 -0.8586 -0.4185 -1.1487 1839TIP3 OH2 5759 0.606 4.114 0.290 -0.3005 -0.1093 -0.0594 1839TIP3 H1 5760 0.700 4.122 0.270 -0.3922 0.5742 -0.2291 1839TIP3 H2 5761 0.570 4.201 0.272 -1.0821 -0.5255 -0.5800 1840TIP3 OH2 5762 0.638 3.921 2.609 0.7236 0.4900 0.0949 1840TIP3 H1 5763 0.712 3.980 2.622 1.8271 -1.1852 1.8273 1840TIP3 H2 5764 0.592 3.957 2.532 4.2654 0.6638 -2.1630 1841TIP3 OH2 5765 2.285 0.562 2.204 -0.3370 -0.1054 -0.4267 1841TIP3 H1 5766 2.210 0.503 2.209 1.2901 -2.2227 0.8601 1841TIP3 H2 5767 2.329 0.538 2.123 0.0630 -0.3484 -0.1417 1842TIP3 OH2 5768 4.035 0.377 0.775 0.0184 -0.2867 0.8860 1842TIP3 H1 5769 3.956 0.325 0.789 -0.1758 -0.0287 0.7574 1842TIP3 H2 5770 4.084 0.368 0.856 -0.5942 0.3300 1.3398 1843TIP3 OH2 5771 0.268 3.848 1.408 0.3686 -0.5335 -0.6311 1843TIP3 H1 5772 0.299 3.914 1.469 -0.4087 -0.7710 0.0420 1843TIP3 H2 5773 0.330 3.851 1.335 0.2103 1.0902 -0.7296 1844TIP3 OH2 5774 1.861 4.557 0.118 0.0386 0.1058 -0.5885 1844TIP3 H1 5775 1.894 4.529 0.203 1.4632 -2.6650 -1.9197 1844TIP3 H2 5776 1.771 4.527 0.115 0.2017 -0.4112 -0.3223 1845TIP3 OH2 5777 0.065 3.721 2.293 -0.3156 -0.4113 0.6506 1845TIP3 H1 5778 0.077 3.637 2.249 1.3214 0.0378 0.1678 1845TIP3 H2 5779 0.092 3.786 2.228 0.9416 0.3369 1.8653 1846TIP3 OH2 5780 2.193 1.183 2.058 -0.1212 0.4010 0.0343 1846TIP3 H1 5781 2.267 1.237 2.030 -0.2640 -0.5584 -2.4786 1846TIP3 H2 5782 2.122 1.246 2.072 1.0508 1.3184 2.3733 1847TIP3 OH2 5783 2.834 0.553 2.952 -0.6163 -0.2278 -0.2835 1847TIP3 H1 5784 2.856 0.557 3.045 0.0843 -0.7347 -0.4172 1847TIP3 H2 5785 2.748 0.511 2.950 -0.7380 -0.0045 0.1467 1848TIP3 OH2 5786 2.595 2.571 3.859 -0.4870 0.3656 1.3252 1848TIP3 H1 5787 2.669 2.604 3.809 -0.1474 -0.5245 1.2217 1848TIP3 H2 5788 2.518 2.594 3.807 -0.2920 1.3044 1.4389 1849TIP3 OH2 5789 1.817 3.085 3.306 -0.2736 0.1063 -0.4113 1849TIP3 H1 5790 1.904 3.122 3.325 -0.0343 -0.8115 0.3571 1849TIP3 H2 5791 1.807 3.014 3.370 -1.3222 -0.2167 -0.9195 1850TIP3 OH2 5792 2.949 2.136 3.805 0.4676 0.0659 -0.0492 1850TIP3 H1 5793 3.043 2.117 3.807 0.7375 1.2989 0.9162 1850TIP3 H2 5794 2.923 2.138 3.897 -0.0962 1.5004 -0.2101 1851TIP3 OH2 5795 3.706 3.469 0.122 -0.2313 0.1288 -0.1229 1851TIP3 H1 5796 3.703 3.401 0.056 -1.6157 -0.1708 0.2220 1851TIP3 H2 5797 3.716 3.423 0.205 -3.2094 0.1255 0.3332 1852TIP3 OH2 5798 3.669 4.571 3.091 -0.5064 -0.3249 -0.2077 1852TIP3 H1 5799 3.753 4.550 3.051 -1.2911 -0.2555 -1.9990 1852TIP3 H2 5800 3.684 4.654 3.136 0.8722 -1.2902 1.2099 1853TIP3 OH2 5801 4.666 2.416 2.773 -0.0722 0.3254 0.5098 1853TIP3 H1 5802 4.646 2.426 2.680 -0.3221 2.6301 0.7423 1853TIP3 H2 5803 4.753 2.378 2.775 0.0927 0.6058 -0.6745 1854TIP3 OH2 5804 0.313 1.579 2.166 -0.5754 0.0165 -0.6954 1854TIP3 H1 5805 0.367 1.601 2.241 -2.1968 0.7326 0.3086 1854TIP3 H2 5806 0.237 1.636 2.173 -0.3941 0.7447 -3.3811 1855TIP3 OH2 5807 1.045 3.860 3.997 0.2539 0.4708 0.0314 1855TIP3 H1 5808 1.087 3.929 3.947 2.1038 -2.6348 -3.1760 1855TIP3 H2 5809 1.116 3.820 4.048 -0.7826 0.8622 1.8820 1856TIP3 OH2 5810 4.351 4.265 1.417 0.0507 0.1094 -0.4129 1856TIP3 H1 5811 4.427 4.209 1.399 0.6209 0.2601 1.3292 1856TIP3 H2 5812 4.319 4.236 1.502 -0.3775 1.6206 -0.0218 1857TIP3 OH2 5813 4.762 3.925 0.836 -0.8543 -0.7570 -0.7156 1857TIP3 H1 5814 4.827 3.859 0.811 0.0219 -0.4737 0.6474 1857TIP3 H2 5815 4.729 3.895 0.921 1.0773 1.4961 0.9965 1858TIP3 OH2 5816 1.409 0.503 0.123 0.3100 -0.2392 -0.0456 1858TIP3 H1 5817 1.369 0.590 0.135 0.4140 -0.0441 -1.0490 1858TIP3 H2 5818 1.485 0.520 0.068 0.6690 -0.8945 0.2463 1859TIP3 OH2 5819 2.758 3.169 3.796 -0.2758 -0.4042 0.2041 1859TIP3 H1 5820 2.850 3.195 3.786 -0.7165 1.0394 -0.3306 1859TIP3 H2 5821 2.722 3.173 3.708 -0.8647 -0.9618 0.4141 1860TIP3 OH2 5822 2.931 2.930 3.324 -0.0732 0.3446 0.1810 1860TIP3 H1 5823 2.888 2.891 3.248 -0.3750 -1.8706 1.4059 1860TIP3 H2 5824 2.911 3.023 3.317 1.0366 0.4895 -3.1355 1861TIP3 OH2 5825 1.589 2.513 4.583 -0.1413 0.5472 0.0957 1861TIP3 H1 5826 1.565 2.586 4.641 -0.5692 1.2018 -0.8969 1861TIP3 H2 5827 1.646 2.458 4.638 -0.4514 1.2007 1.1094 1862TIP3 OH2 5828 3.142 1.506 1.426 0.1606 0.3349 -0.2486 1862TIP3 H1 5829 3.114 1.586 1.470 0.0085 -0.0544 0.3878 1862TIP3 H2 5830 3.216 1.533 1.371 -0.4671 1.0733 -0.7466 1863TIP3 OH2 5831 0.227 3.782 4.574 -0.1494 0.2725 0.3387 1863TIP3 H1 5832 0.193 3.779 4.663 -0.4424 0.4650 0.2319 1863TIP3 H2 5833 0.286 3.707 4.569 0.9290 1.0412 1.1223 1864TIP3 OH2 5834 0.391 0.483 4.637 0.1571 -0.3852 -0.2399 1864TIP3 H1 5835 0.337 0.411 4.604 0.7423 -0.6133 -0.7102 1864TIP3 H2 5836 0.333 0.559 4.633 -0.4090 -0.7905 0.0920 1865TIP3 OH2 5837 2.030 4.672 1.579 -0.4796 -0.4401 0.2887 1865TIP3 H1 5838 2.022 4.653 1.672 -0.5777 0.0156 0.3770 1865TIP3 H2 5839 2.118 4.708 1.570 -0.3107 -0.8795 0.1309 1866TIP3 OH2 5840 2.385 0.838 3.301 0.3984 0.5051 -0.2023 1866TIP3 H1 5841 2.353 0.775 3.366 -1.8050 0.6946 -1.0067 1866TIP3 H2 5842 2.359 0.924 3.336 -1.3269 0.5755 -1.5115 1867TIP3 OH2 5843 4.494 3.689 1.690 0.7644 -0.0156 -0.5941 1867TIP3 H1 5844 4.479 3.698 1.596 0.2503 -0.8885 -0.6127 1867TIP3 H2 5845 4.408 3.700 1.730 0.8161 -0.5498 -0.3136 1868TIP3 OH2 5846 1.450 0.269 1.517 -0.3737 -0.2186 -0.2131 1868TIP3 H1 5847 1.374 0.289 1.462 -1.7917 -1.3328 1.2439 1868TIP3 H2 5848 1.521 0.252 1.454 -1.4723 0.2373 -1.6357 1869TIP3 OH2 5849 3.964 4.460 1.102 -0.2989 0.6160 0.3116 1869TIP3 H1 5850 4.044 4.491 1.145 0.4106 1.4975 -1.5383 1869TIP3 H2 5851 3.937 4.534 1.047 0.4541 -1.3594 -2.9274 1870TIP3 OH2 5852 0.544 0.933 3.487 -0.1197 0.2105 0.5914 1870TIP3 H1 5853 0.615 0.996 3.501 0.1206 -0.2824 1.7412 1870TIP3 H2 5854 0.465 0.986 3.480 0.3848 0.7890 -1.0109 1871TIP3 OH2 5855 1.076 4.635 4.723 -0.0070 -0.0665 -0.3171 1871TIP3 H1 5856 1.160 4.590 4.733 0.0839 0.0951 -0.3675 1871TIP3 H2 5857 1.014 4.578 4.769 0.4190 0.7074 1.3068 1872TIP3 OH2 5858 3.686 1.707 3.445 -0.1639 -0.5686 -0.5109 1872TIP3 H1 5859 3.776 1.673 3.453 0.3233 0.3074 -2.0294 1872TIP3 H2 5860 3.631 1.630 3.461 0.8344 -1.1437 0.3607 1873TIP3 OH2 5861 2.428 0.923 4.614 0.6463 -0.3141 0.3483 1873TIP3 H1 5862 2.351 0.976 4.634 -0.9438 -2.1137 -0.6700 1873TIP3 H2 5863 2.428 0.854 4.680 1.0106 -0.7005 -0.0530 1874TIP3 OH2 5864 4.525 1.458 2.630 -0.4496 -0.2799 0.2422 1874TIP3 H1 5865 4.542 1.410 2.549 1.4246 -1.6887 1.3941 1874TIP3 H2 5866 4.568 1.543 2.616 0.3323 -0.7108 -0.0599 1875TIP3 OH2 5867 0.458 0.197 2.397 -0.4347 0.5353 0.5875 1875TIP3 H1 5868 0.454 0.128 2.462 1.2415 0.7517 0.9591 1875TIP3 H2 5869 0.473 0.277 2.447 -2.9046 1.3090 0.2152 1876TIP3 OH2 5870 3.048 4.749 3.529 0.0784 -0.6109 0.1064 1876TIP3 H1 5871 3.033 4.672 3.474 -1.2222 -0.6717 0.5181 1876TIP3 H2 5872 3.017 4.823 3.477 -0.9325 -0.6422 0.6507 1877TIP3 OH2 5873 0.465 0.058 2.643 -0.4359 0.2086 0.1180 1877TIP3 H1 5874 0.559 0.065 2.660 -0.0289 -2.0757 -0.7883 1877TIP3 H2 5875 0.424 0.065 2.729 0.8758 -2.2421 1.0439 1878TIP3 OH2 5876 0.702 4.503 3.459 -0.0252 -0.2068 -0.1941 1878TIP3 H1 5877 0.665 4.554 3.532 0.2665 0.3416 -0.4213 1878TIP3 H2 5878 0.630 4.448 3.429 -1.3106 2.2591 -1.9208 1879TIP3 OH2 5879 0.564 2.692 0.681 0.3055 0.3308 1.0086 1879TIP3 H1 5880 0.620 2.727 0.612 -0.3690 0.1177 0.3326 1879TIP3 H2 5881 0.582 2.747 0.757 2.0473 -0.2511 1.0702 1880TIP3 OH2 5882 1.288 1.414 2.340 -0.9913 0.1133 0.3796 1880TIP3 H1 5883 1.286 1.338 2.282 1.1560 0.4435 -0.1852 1880TIP3 H2 5884 1.242 1.483 2.291 -1.7567 -0.4159 0.3338 1881TIP3 OH2 5885 0.175 0.948 2.001 0.3025 0.0852 -0.0532 1881TIP3 H1 5886 0.199 0.896 2.078 -0.4855 -0.0176 0.1260 1881TIP3 H2 5887 0.098 0.904 1.965 -1.6593 2.2433 1.2723 1882TIP3 OH2 5888 3.843 0.728 4.351 0.0316 -0.1640 -0.0774 1882TIP3 H1 5889 3.910 0.661 4.367 -1.3293 -1.0719 2.4978 1882TIP3 H2 5890 3.860 0.794 4.418 -1.2611 -0.1261 0.2324 1883TIP3 OH2 5891 2.458 3.899 3.771 0.6688 1.0373 0.4049 1883TIP3 H1 5892 2.460 3.961 3.698 -0.0078 0.0536 -0.4823 1883TIP3 H2 5893 2.457 3.813 3.729 0.7083 0.4394 1.5917 1884TIP3 OH2 5894 2.387 3.087 1.826 0.1626 1.1963 -0.4368 1884TIP3 H1 5895 2.365 2.994 1.830 -1.3486 1.5574 0.6689 1884TIP3 H2 5896 2.302 3.132 1.835 1.0408 2.6774 0.8763 1885TIP3 OH2 5897 0.306 4.462 1.338 0.3423 -0.2777 0.2441 1885TIP3 H1 5898 0.304 4.556 1.317 1.3080 -0.4355 -0.6188 1885TIP3 H2 5899 0.392 4.448 1.376 0.6977 -1.0311 -0.7848 1886TIP3 OH2 5900 3.524 2.881 4.011 0.2346 -0.1165 0.6117 1886TIP3 H1 5901 3.431 2.870 4.027 0.2123 -1.6029 -0.3941 1886TIP3 H2 5902 3.566 2.829 4.080 0.2938 -0.1836 0.5252 1887TIP3 OH2 5903 0.085 4.266 4.121 0.0424 -0.0025 -0.2465 1887TIP3 H1 5904 0.102 4.357 4.097 -1.3367 0.2872 -0.2056 1887TIP3 H2 5905 0.167 4.236 4.159 0.6176 1.1311 -0.5356 1888TIP3 OH2 5906 3.010 3.675 2.135 -0.3478 -0.9757 -0.1890 1888TIP3 H1 5907 3.028 3.742 2.069 -0.9239 0.6127 1.1823 1888TIP3 H2 5908 2.915 3.662 2.130 -0.3790 -0.9246 0.2424 1889TIP3 OH2 5909 4.763 1.558 3.705 0.0988 -0.2013 -0.0185 1889TIP3 H1 5910 4.739 1.466 3.713 1.3292 -0.5018 0.5942 1889TIP3 H2 5911 4.697 1.604 3.756 0.3839 -0.9163 1.0346 1890TIP3 OH2 5912 4.278 0.716 4.351 -0.2529 -0.3685 0.5193 1890TIP3 H1 5913 4.340 0.648 4.376 0.6143 0.1435 -0.1977 1890TIP3 H2 5914 4.283 0.721 4.256 0.2213 1.1669 0.5895 1891TIP3 OH2 5915 4.070 1.564 0.517 -0.4807 0.3473 -0.5348 1891TIP3 H1 5916 3.993 1.597 0.563 0.1776 0.8528 0.2301 1891TIP3 H2 5917 4.141 1.621 0.544 0.6375 -1.4485 0.5384 1892TIP3 OH2 5918 3.958 1.912 4.691 -0.0126 0.4525 -0.2613 1892TIP3 H1 5919 3.864 1.905 4.707 -0.0166 -1.5772 -0.9610 1892TIP3 H2 5920 3.992 1.959 4.768 -1.4183 0.1485 0.5774 1893TIP3 OH2 5921 2.521 4.656 3.349 -0.1166 -0.2175 0.2118 1893TIP3 H1 5922 2.445 4.700 3.311 -0.2113 -1.2142 -0.8329 1893TIP3 H2 5923 2.527 4.689 3.438 -2.2095 -0.6464 0.5644 1894TIP3 OH2 5924 0.987 0.510 1.242 -0.5967 0.4629 0.4575 1894TIP3 H1 5925 1.080 0.487 1.235 -1.0046 -0.8959 -0.7759 1894TIP3 H2 5926 0.988 0.602 1.271 1.1394 0.7535 -0.3861 1895TIP3 OH2 5927 4.476 1.932 2.895 0.1872 0.0276 0.1837 1895TIP3 H1 5928 4.455 1.870 2.965 0.3846 1.2839 1.4201 1895TIP3 H2 5929 4.391 1.962 2.863 -0.0157 -2.5254 -2.0941 1896TIP3 OH2 5930 1.439 3.394 1.355 -0.0268 -0.2721 -0.1372 1896TIP3 H1 5931 1.387 3.340 1.415 -0.8507 -1.6021 -1.9619 1896TIP3 H2 5932 1.483 3.457 1.412 -0.3771 -1.7705 1.9076 1897TIP3 OH2 5933 1.687 4.216 0.115 -0.2521 0.6091 -0.2204 1897TIP3 H1 5934 1.658 4.297 0.072 0.9077 0.6806 -0.9298 1897TIP3 H2 5935 1.783 4.223 0.116 -0.1730 -0.3892 0.4422 1898TIP3 OH2 5936 2.609 3.366 4.427 0.4890 -0.6018 -0.0702 1898TIP3 H1 5937 2.629 3.386 4.518 -1.3855 -2.6288 0.8725 1898TIP3 H2 5938 2.680 3.406 4.377 1.5789 0.5372 2.2585 1899TIP3 OH2 5939 2.303 2.591 2.349 0.1118 0.2959 -0.0691 1899TIP3 H1 5940 2.299 2.657 2.279 0.4534 1.4063 0.9194 1899TIP3 H2 5941 2.395 2.590 2.375 0.0389 -0.3180 0.1697 1900TIP3 OH2 5942 3.249 2.947 2.329 0.1489 0.0128 0.3619 1900TIP3 H1 5943 3.336 2.943 2.289 0.9516 1.3878 1.8846 1900TIP3 H2 5944 3.247 3.030 2.376 -2.2817 0.3810 -0.2423 1901TIP3 OH2 5945 0.192 1.749 4.465 -0.7396 0.6088 -0.6925 1901TIP3 H1 5946 0.214 1.825 4.410 -2.1359 1.5398 -0.0264 1901TIP3 H2 5947 0.098 1.755 4.476 -0.6148 -0.1279 0.9826 1902TIP3 OH2 5948 1.427 3.873 4.336 -0.1882 0.3938 -0.5172 1902TIP3 H1 5949 1.499 3.810 4.328 0.2142 0.7663 0.0309 1902TIP3 H2 5950 1.357 3.824 4.379 0.3772 0.5027 0.5628 1903TIP3 OH2 5951 0.947 0.721 4.711 -0.1463 -0.1900 0.7986 1903TIP3 H1 5952 0.985 0.800 4.671 -0.8194 0.0936 0.7071 1903TIP3 H2 5953 0.854 0.743 4.724 -0.1714 -0.6814 1.5036 1904TIP3 OH2 5954 1.602 4.789 1.448 0.0428 -0.7317 0.0068 1904TIP3 H1 5955 1.544 4.779 1.372 0.0428 -2.6560 0.2061 1904TIP3 H2 5956 1.543 4.783 1.524 0.4658 -3.2318 0.2275 1905TIP3 OH2 5957 1.611 0.242 0.584 0.2127 0.1833 0.1972 1905TIP3 H1 5958 1.604 0.313 0.521 -0.4691 -0.7341 -0.7874 1905TIP3 H2 5959 1.649 0.169 0.535 -0.6237 -0.6536 0.7422 1906TIP3 OH2 5960 0.163 3.965 2.920 0.8241 0.5589 0.5352 1906TIP3 H1 5961 0.176 4.017 2.840 0.9508 1.9425 1.4171 1906TIP3 H2 5962 0.245 3.915 2.929 -0.1038 -1.4765 -1.4519 1907TIP3 OH2 5963 4.435 2.460 0.650 0.3732 0.0453 -0.0003 1907TIP3 H1 5964 4.448 2.367 0.670 -1.4779 0.3743 3.7012 1907TIP3 H2 5965 4.344 2.466 0.621 -0.5039 0.8788 2.6066 1908TIP3 OH2 5966 0.645 0.170 2.173 -0.2931 0.1103 0.0090 1908TIP3 H1 5967 0.675 0.200 2.087 1.5293 0.1026 0.6069 1908TIP3 H2 5968 0.610 0.249 2.215 1.1544 0.6655 0.2088 1909TIP3 OH2 5969 0.367 0.047 1.759 -0.3667 0.3577 -0.5214 1909TIP3 H1 5970 0.384 0.141 1.745 -1.8662 0.8793 0.8304 1909TIP3 H2 5971 0.307 0.045 1.834 1.6525 -1.8051 1.1954 1910TIP3 OH2 5972 4.823 3.716 2.747 -0.3038 0.2984 0.1486 1910TIP3 H1 5973 0.054 3.720 2.681 -0.4877 -1.5453 -0.2014 1910TIP3 H2 5974 0.029 3.696 2.829 -0.3421 -0.2380 0.0429 1911TIP3 OH2 5975 1.077 4.636 1.377 -0.2494 0.4350 0.1793 1911TIP3 H1 5976 1.051 4.639 1.285 -0.2076 -0.0343 0.1514 1911TIP3 H2 5977 1.150 4.698 1.383 -0.8069 1.1237 0.0837 1912TIP3 OH2 5978 0.116 0.455 1.644 0.0478 0.3617 0.3667 1912TIP3 H1 5979 0.097 0.492 1.730 0.8649 0.1645 0.6413 1912TIP3 H2 5980 0.134 0.530 1.588 1.0545 0.4286 0.7608 1913TIP3 OH2 5981 4.511 4.616 3.716 0.4094 -0.0781 0.6857 1913TIP3 H1 5982 4.522 4.566 3.635 0.7299 -0.4308 0.9449 1913TIP3 H2 5983 4.417 4.636 3.720 0.1608 -1.2565 0.9353 1914TIP3 OH2 5984 0.536 4.328 1.471 0.2556 0.2943 -0.1389 1914TIP3 H1 5985 0.546 4.384 1.395 -0.4122 1.5086 0.6351 1914TIP3 H2 5986 0.569 4.243 1.443 2.0179 1.2508 -1.0905 1915TIP3 OH2 5987 2.531 2.368 2.834 -0.2107 0.1166 0.2365 1915TIP3 H1 5988 2.591 2.441 2.825 -0.8559 0.4333 -2.2067 1915TIP3 H2 5989 2.445 2.408 2.843 -0.3280 -0.3583 1.4881 1916TIP3 OH2 5990 2.200 1.985 0.894 -0.3046 0.1700 -0.0998 1916TIP3 H1 5991 2.244 1.979 0.979 -1.0062 -1.0381 0.1937 1916TIP3 H2 5992 2.237 1.914 0.842 -1.9834 -0.9856 0.2073 1917TIP3 OH2 5993 2.711 1.135 4.144 0.1696 0.0635 -0.4596 1917TIP3 H1 5994 2.699 1.139 4.239 -2.1064 1.6043 -0.7264 1917TIP3 H2 5995 2.806 1.138 4.132 0.5025 0.3832 1.7375 1918TIP3 OH2 5996 0.299 3.524 1.240 0.1786 0.0505 -0.1211 1918TIP3 H1 5997 0.365 3.459 1.215 -0.3833 -0.4196 -0.4250 1918TIP3 H2 5998 0.314 3.539 1.333 1.4026 0.7732 -0.4161 1919TIP3 OH2 5999 0.498 1.656 0.137 0.2407 0.0595 -0.4870 1919TIP3 H1 6000 0.444 1.720 0.092 -1.9302 -0.5427 1.1286 1919TIP3 H2 6001 0.587 1.674 0.106 -0.4676 2.9115 -1.1171 1920TIP3 OH2 6002 3.550 1.405 1.259 -0.1846 0.1518 -0.0742 1920TIP3 H1 6003 3.542 1.329 1.202 1.2482 -2.2669 2.6701 1920TIP3 H2 6004 3.630 1.449 1.230 -0.0806 -0.3846 -0.6271 1921TIP3 OH2 6005 4.428 1.481 0.240 -0.1813 0.0103 0.2205 1921TIP3 H1 6006 4.464 1.487 0.328 0.7101 1.4440 -0.1909 1921TIP3 H2 6007 4.337 1.510 0.248 0.2307 1.2840 0.5102 1922TIP3 OH2 6008 2.236 0.858 4.079 0.4301 0.2640 0.0561 1922TIP3 H1 6009 2.254 0.862 3.985 2.7592 -0.1801 0.4145 1922TIP3 H2 6010 2.272 0.774 4.107 -0.5374 0.2332 1.2983 1923TIP3 OH2 6011 1.802 0.998 1.693 -0.3900 0.0496 0.1742 1923TIP3 H1 6012 1.827 1.067 1.632 2.5879 -0.5984 0.5127 1923TIP3 H2 6013 1.883 0.976 1.740 -2.1865 -0.5331 3.3157 1924TIP3 OH2 6014 2.086 4.086 0.989 -0.1889 -0.2758 -0.3563 1924TIP3 H1 6015 2.163 4.129 1.026 -0.4412 -1.4777 1.7126 1924TIP3 H2 6016 2.088 4.109 0.896 1.4291 1.5160 0.0590 1925TIP3 OH2 6017 2.651 4.341 4.638 0.0605 0.5356 0.0974 1925TIP3 H1 6018 2.682 4.377 4.555 1.9041 -1.2949 -0.0807 1925TIP3 H2 6019 2.628 4.250 4.619 -0.7183 0.4375 1.3430 1926TIP3 OH2 6020 3.327 3.234 3.521 0.0177 -0.1153 -0.3598 1926TIP3 H1 6021 3.263 3.305 3.516 -0.5643 -0.5382 0.7708 1926TIP3 H2 6022 3.278 3.160 3.557 0.6992 -0.9922 -1.1750 1927TIP3 OH2 6023 2.823 0.815 0.790 -0.0467 -0.7024 -0.1988 1927TIP3 H1 6024 2.871 0.771 0.861 2.3267 0.5512 -0.9126 1927TIP3 H2 6025 2.842 0.763 0.712 0.3875 -0.0984 -0.5165 1928TIP3 OH2 6026 0.108 4.231 3.333 0.2164 -0.2487 0.3738 1928TIP3 H1 6027 0.123 4.144 3.296 -2.1609 -1.9340 2.9022 1928TIP3 H2 6028 0.022 4.257 3.299 1.2145 1.5431 -0.9405 1929TIP3 OH2 6029 4.147 2.337 2.563 -0.2682 0.5363 -0.2694 1929TIP3 H1 6030 4.080 2.341 2.495 -0.9013 0.3484 0.3312 1929TIP3 H2 6031 4.100 2.356 2.644 0.4941 0.8567 0.1081 1930TIP3 OH2 6032 2.358 3.671 4.147 -0.4481 -0.1922 0.7589 1930TIP3 H1 6033 2.378 3.579 4.168 -2.6702 -0.7014 0.8182 1930TIP3 H2 6034 2.443 3.707 4.120 0.5395 -2.1799 0.9601 1931TIP3 OH2 6035 3.082 4.528 4.104 0.7709 0.2088 -0.2914 1931TIP3 H1 6036 3.031 4.492 4.176 -0.4314 2.9911 0.3952 1931TIP3 H2 6037 3.166 4.483 4.109 -0.3700 -1.9370 0.8139 1932TIP3 OH2 6038 0.988 3.172 4.336 -0.1750 -0.0689 -0.7851 1932TIP3 H1 6039 1.013 3.182 4.244 -2.5136 -1.3441 -1.6247 1932TIP3 H2 6040 0.895 3.193 4.338 0.1312 1.3569 1.5968 1933TIP3 OH2 6041 2.193 1.094 1.067 -0.3746 0.5016 -0.2940 1933TIP3 H1 6042 2.270 1.050 1.031 -0.4319 -0.3251 0.5884 1933TIP3 H2 6043 2.221 1.185 1.078 0.5547 0.1650 0.2177 1934TIP3 OH2 6044 3.370 1.846 1.200 0.0903 0.1189 0.9984 1934TIP3 H1 6045 3.456 1.843 1.157 -0.0269 -0.8838 0.8349 1934TIP3 H2 6046 3.359 1.759 1.238 -1.2442 -0.0481 0.2757 1935TIP3 OH2 6047 0.864 2.456 0.722 -0.0574 -0.2794 -0.3266 1935TIP3 H1 6048 0.924 2.431 0.792 1.0574 2.0755 -0.3471 1935TIP3 H2 6049 0.780 2.468 0.767 -0.0994 -1.7200 0.0377 1936TIP3 OH2 6050 1.392 2.490 1.018 -0.3124 0.5276 -0.0852 1936TIP3 H1 6051 1.330 2.487 0.946 -1.2167 -0.1120 0.6928 1936TIP3 H2 6052 1.475 2.460 0.980 -1.1390 -1.3434 -0.5194 1937TIP3 OH2 6053 2.773 1.614 1.237 -0.1807 0.4484 -0.3594 1937TIP3 H1 6054 2.727 1.642 1.316 -0.4946 -0.5753 -0.1699 1937TIP3 H2 6055 2.855 1.663 1.238 0.4545 -0.5927 1.3447 1938TIP3 OH2 6056 3.501 1.125 1.154 -0.1735 -0.0440 0.1492 1938TIP3 H1 6057 3.460 1.130 1.068 0.2253 -1.9279 -0.2006 1938TIP3 H2 6058 3.450 1.058 1.200 0.9038 -0.5499 0.6269 1939TIP3 OH2 6059 1.839 4.424 0.386 -0.0330 -0.1453 -0.1758 1939TIP3 H1 6060 1.754 4.454 0.420 0.5058 -0.3717 1.4518 1939TIP3 H2 6061 1.828 4.330 0.375 0.6903 -0.5873 2.3371 1940TIP3 OH2 6062 1.257 3.963 3.663 0.0695 -0.1615 -0.6874 1940TIP3 H1 6063 1.277 4.045 3.710 -1.5877 1.2502 -2.2930 1940TIP3 H2 6064 1.337 3.911 3.671 1.1516 1.5525 0.4925 1941TIP3 OH2 6065 1.833 1.658 1.328 0.4690 0.1419 0.3851 1941TIP3 H1 6066 1.761 1.599 1.350 1.1438 -0.1282 2.0068 1941TIP3 H2 6067 1.833 1.662 1.232 -1.2242 -0.4279 0.3423 1942TIP3 OH2 6068 0.963 2.121 0.793 -0.3518 -0.0490 -0.1961 1942TIP3 H1 6069 1.036 2.070 0.759 -0.2529 -0.9610 1.2929 1942TIP3 H2 6070 1.003 2.186 0.851 -0.6628 0.0018 -0.0348 1943TIP3 OH2 6071 2.006 4.031 0.719 0.2649 0.0461 0.1058 1943TIP3 H1 6072 1.912 4.040 0.736 0.3713 1.5518 0.0899 1943TIP3 H2 6073 2.018 4.071 0.632 0.6039 -2.2033 -0.9516 1944TIP3 OH2 6074 2.629 3.314 4.752 0.2743 -0.0916 -0.2220 1944TIP3 H1 6075 2.537 3.286 4.759 -0.2816 1.3503 -1.3015 1944TIP3 H2 6076 2.666 3.297 4.838 -0.7256 -1.6361 -0.0643 1945TIP3 OH2 6077 1.865 4.517 4.673 0.0359 0.2354 -0.3729 1945TIP3 H1 6078 1.887 4.429 4.644 0.9120 0.4353 -0.3424 1945TIP3 H2 6079 1.857 4.510 4.768 -0.7551 0.0179 -0.4474 1946TIP3 OH2 6080 0.933 3.561 1.763 -0.4156 -0.2185 -0.4005 1946TIP3 H1 6081 0.909 3.566 1.671 -0.8268 1.2056 -0.2374 1946TIP3 H2 6082 1.028 3.567 1.763 -0.4951 1.7495 -0.6643 1947TIP3 OH2 6083 3.641 1.089 3.808 -0.3250 -0.0975 -0.3070 1947TIP3 H1 6084 3.681 1.010 3.844 -0.4270 -0.5049 -1.0633 1947TIP3 H2 6085 3.547 1.072 3.813 -0.3469 -0.0355 -0.4876 1948TIP3 OH2 6086 4.250 3.838 2.995 0.1003 -0.7937 0.0188 1948TIP3 H1 6087 4.176 3.789 2.960 0.7463 -1.6729 -0.1385 1948TIP3 H2 6088 4.210 3.917 3.032 -0.5631 0.7116 -3.5128 1949TIP3 OH2 6089 4.753 1.865 4.280 -0.2219 0.1242 -0.7010 1949TIP3 H1 6090 4.749 1.783 4.329 -0.0588 0.6534 0.2300 1949TIP3 H2 6091 4.716 1.930 4.340 -0.1159 0.7738 -1.3284 1950TIP3 OH2 6092 4.230 0.793 3.697 -0.5089 0.3638 -0.5179 1950TIP3 H1 6093 4.279 0.717 3.666 0.8006 1.1611 -0.4621 1950TIP3 H2 6094 4.196 0.767 3.782 0.8619 0.2150 -0.0062 1951TIP3 OH2 6095 3.023 1.818 1.799 -0.3177 -0.3479 -0.7170 1951TIP3 H1 6096 3.098 1.837 1.855 -0.8079 1.2829 -0.5746 1951TIP3 H2 6097 2.988 1.736 1.833 -0.8316 0.7678 1.6264 1952TIP3 OH2 6098 0.097 2.537 1.469 0.4028 -0.0176 -0.3807 1952TIP3 H1 6099 0.013 2.554 1.511 -0.4337 -1.6148 -1.3271 1952TIP3 H2 6100 0.078 2.539 1.375 1.5419 0.1785 -0.6224 1953TIP3 OH2 6101 4.620 1.298 3.776 0.4147 0.5653 -0.0376 1953TIP3 H1 6102 4.626 1.264 3.866 0.5060 -1.8184 -0.8630 1953TIP3 H2 6103 4.531 1.333 3.770 -0.5193 -1.5354 0.3270 1954TIP3 OH2 6104 1.410 4.648 0.659 -0.2507 0.0116 -1.0731 1954TIP3 H1 6105 1.348 4.706 0.615 -0.0442 1.0429 -0.0545 1954TIP3 H2 6106 1.485 4.704 0.681 -1.0213 0.0106 2.0301 1955TIP3 OH2 6107 3.462 4.181 4.208 -0.1655 0.0032 -0.6037 1955TIP3 H1 6108 3.449 4.088 4.227 -0.2790 -0.2589 -1.9045 1955TIP3 H2 6109 3.549 4.200 4.244 -0.6681 -0.2668 0.8205 1956TIP3 OH2 6110 4.734 3.279 2.673 -0.0532 0.0989 0.0647 1956TIP3 H1 6111 4.762 3.366 2.643 1.7953 -0.4079 0.1809 1956TIP3 H2 6112 4.722 3.229 2.593 -1.0237 0.4278 0.0004 1957TIP3 OH2 6113 0.066 3.898 2.079 0.1317 0.4491 -0.1663 1957TIP3 H1 6114 0.107 3.966 2.026 -0.3164 0.2625 -0.7524 1957TIP3 H2 6115 4.821 3.881 2.037 -0.8296 1.2391 1.3526 1958TIP3 OH2 6116 2.999 2.867 2.662 0.1460 0.0201 -0.0689 1958TIP3 H1 6117 3.069 2.924 2.691 1.8016 -2.8117 2.1122 1958TIP3 H2 6118 3.033 2.823 2.585 0.3321 -0.5123 0.3089 1959TIP3 OH2 6119 2.004 4.169 2.835 -0.3263 -0.0434 0.6166 1959TIP3 H1 6120 2.050 4.177 2.918 0.0158 0.0708 0.4180 1959TIP3 H2 6121 1.995 4.259 2.804 0.6540 -0.1622 -0.0662 1960TIP3 OH2 6122 1.014 3.518 4.075 -0.5175 0.0214 -0.7736 1960TIP3 H1 6123 0.931 3.471 4.081 -0.6698 0.1400 -1.8022 1960TIP3 H2 6124 1.059 3.496 4.157 -1.7782 0.4036 0.0533 1961TIP3 OH2 6125 3.543 2.744 0.130 -0.0933 -0.3283 -0.5047 1961TIP3 H1 6126 3.463 2.751 0.181 0.3847 1.0788 0.1303 1961TIP3 H2 6127 3.609 2.714 0.192 0.9213 3.1910 0.3413 1962TIP3 OH2 6128 0.475 3.060 0.525 0.3050 -0.8051 0.2596 1962TIP3 H1 6129 0.478 3.149 0.491 0.1447 -1.5984 -2.0057 1962TIP3 H2 6130 0.405 3.061 0.590 -0.0928 0.5848 -0.1582 1963TIP3 OH2 6131 2.847 4.054 2.311 0.0568 -0.0245 0.4028 1963TIP3 H1 6132 2.882 4.000 2.241 3.8821 -0.6595 2.5511 1963TIP3 H2 6133 2.840 4.142 2.273 1.7350 -0.4247 -0.9056 1964TIP3 OH2 6134 0.336 3.710 1.012 0.5277 -0.0469 0.1292 1964TIP3 H1 6135 0.295 3.676 1.092 -0.8057 0.5340 -0.2676 1964TIP3 H2 6136 0.399 3.644 0.987 -1.3903 -1.8677 -0.1680 1965TIP3 OH2 6137 4.363 2.641 3.064 -0.5633 0.1529 -0.3225 1965TIP3 H1 6138 4.414 2.656 2.985 1.4543 -0.2982 0.8312 1965TIP3 H2 6139 4.363 2.545 3.075 0.6978 0.2855 1.1259 1966TIP3 OH2 6140 2.313 0.367 4.108 0.2876 0.0165 0.7527 1966TIP3 H1 6141 2.278 0.291 4.154 1.3734 -0.9059 0.1259 1966TIP3 H2 6142 2.407 0.350 4.102 0.4320 0.9906 -0.1702 1967TIP3 OH2 6143 2.300 2.057 1.762 0.1888 0.2712 -0.3838 1967TIP3 H1 6144 2.313 2.151 1.764 -1.0818 0.4713 -0.3726 1967TIP3 H2 6145 2.377 2.020 1.804 -0.3728 1.4379 1.7990 1968TIP3 OH2 6146 2.313 2.010 4.468 -0.4239 -0.5132 -0.0500 1968TIP3 H1 6147 2.367 1.945 4.424 -0.8441 -0.8973 -0.0078 1968TIP3 H2 6148 2.258 2.047 4.399 0.4949 0.5153 -0.2656 1969TIP3 OH2 6149 0.293 0.137 4.427 0.6213 -0.3229 -0.0902 1969TIP3 H1 6150 0.359 0.135 4.357 1.2300 0.8987 0.4134 1969TIP3 H2 6151 0.319 0.067 4.486 0.9105 -0.4623 -0.3778 1970TIP3 OH2 6152 2.902 2.554 1.137 0.4443 -0.7033 0.1793 1970TIP3 H1 6153 2.934 2.626 1.192 0.8146 -1.4066 0.8950 1970TIP3 H2 6154 2.807 2.558 1.145 0.5177 -1.3158 1.5651 1971TIP3 OH2 6155 0.250 3.536 1.527 0.0655 -0.9834 0.3828 1971TIP3 H1 6156 0.171 3.590 1.522 0.8937 0.2893 0.6058 1971TIP3 H2 6157 0.242 3.490 1.611 -0.1007 -0.3046 0.7474 1972TIP3 OH2 6158 4.042 1.034 1.748 -0.0028 0.0009 -0.2093 1972TIP3 H1 6159 3.989 1.079 1.814 0.4713 0.6990 -0.2844 1972TIP3 H2 6160 4.129 1.074 1.756 0.5563 -1.2064 -0.0061 1973TIP3 OH2 6161 1.473 1.684 4.369 -0.1421 -0.8441 -0.3918 1973TIP3 H1 6162 1.497 1.774 4.345 0.7091 -0.8465 0.4154 1973TIP3 H2 6163 1.387 1.671 4.329 -1.7238 1.3809 1.9923 1974TIP3 OH2 6164 3.165 0.877 4.019 -0.0730 -0.5814 0.0540 1974TIP3 H1 6165 3.186 0.821 4.094 1.3272 -0.9794 -0.6007 1974TIP3 H2 6166 3.082 0.844 3.987 0.2609 -1.6654 0.2656 1975TIP3 OH2 6167 3.599 4.838 0.890 0.8081 0.1198 0.1536 1975TIP3 H1 6168 3.554 4.796 0.963 -0.5572 -0.6299 -1.0629 1975TIP3 H2 6169 3.692 4.821 0.906 0.5194 -0.3140 1.5186 1976TIP3 OH2 6170 0.729 4.710 2.068 -0.0111 -0.2299 -0.2041 1976TIP3 H1 6171 0.700 4.718 1.977 -2.7419 -1.3124 0.4783 1976TIP3 H2 6172 0.718 4.797 2.105 -0.0231 -0.0609 -0.6070 1977TIP3 OH2 6173 3.164 1.200 0.574 -0.5007 0.3166 0.6333 1977TIP3 H1 6174 3.183 1.160 0.489 0.2233 0.9641 0.4795 1977TIP3 H2 6175 3.239 1.256 0.591 -1.5733 1.7827 0.7407 1978TIP3 OH2 6176 2.786 1.108 0.863 -0.8427 -0.3961 -0.3444 1978TIP3 H1 6177 2.813 1.019 0.843 -1.8275 -0.3965 -1.8300 1978TIP3 H2 6178 2.819 1.161 0.790 -0.4793 0.4356 0.3937 1979TIP3 OH2 6179 1.678 2.077 2.482 0.5932 0.2858 0.3043 1979TIP3 H1 6180 1.722 2.156 2.448 1.6908 0.4197 1.9114 1979TIP3 H2 6181 1.747 2.011 2.485 -0.4109 -0.9170 -1.4092 1980TIP3 OH2 6182 0.705 1.807 3.934 0.2762 0.3235 -0.3054 1980TIP3 H1 6183 0.786 1.859 3.943 0.1745 0.6531 -1.2105 1980TIP3 H2 6184 0.695 1.794 3.840 -0.0554 -0.8065 -0.1290 1981TIP3 OH2 6185 0.576 0.817 3.193 0.3358 -0.3154 0.3386 1981TIP3 H1 6186 0.531 0.900 3.177 -0.1228 -0.8394 -1.3466 1981TIP3 H2 6187 0.654 0.822 3.138 -0.7208 -1.7688 -1.4065 1982TIP3 OH2 6188 1.699 3.119 1.343 -0.5944 0.3038 -0.3691 1982TIP3 H1 6189 1.648 3.045 1.376 -0.2741 0.1650 -0.1792 1982TIP3 H2 6190 1.725 3.167 1.421 -0.1163 0.1584 -0.4335 1983TIP3 OH2 6191 1.113 2.400 2.647 0.4124 0.3957 -0.1260 1983TIP3 H1 6192 1.060 2.480 2.655 -2.1635 -0.9836 -1.7773 1983TIP3 H2 6193 1.099 2.353 2.729 0.4011 0.7834 0.0964 1984TIP3 OH2 6194 1.213 0.423 3.833 0.2828 -0.0863 -0.0865 1984TIP3 H1 6195 1.205 0.335 3.795 -0.7068 -0.3213 0.6340 1984TIP3 H2 6196 1.300 0.424 3.873 0.3933 -0.6547 -0.3042 1985TIP3 OH2 6197 3.991 0.903 3.585 -0.0271 0.4881 -0.4902 1985TIP3 H1 6198 3.983 0.816 3.545 0.8718 0.9693 -1.7546 1985TIP3 H2 6199 4.036 0.886 3.668 -1.2364 -0.4184 0.0350 1986TIP3 OH2 6200 1.699 1.758 3.406 -0.1217 -0.3522 -0.0225 1986TIP3 H1 6201 1.750 1.743 3.326 -0.4899 -1.7228 -0.0232 1986TIP3 H2 6202 1.614 1.718 3.388 0.2062 -1.8534 1.5095 1987TIP3 OH2 6203 3.999 0.043 3.662 -0.0663 -0.0172 0.0199 1987TIP3 H1 6204 4.043 0.051 3.576 0.5869 2.1050 0.4735 1987TIP3 H2 6205 3.963 4.793 3.663 3.9610 -1.8814 -0.5427 1988TIP3 OH2 6206 0.779 0.357 2.859 0.1946 0.4168 -0.2309 1988TIP3 H1 6207 0.728 0.293 2.909 0.0846 -0.2655 -1.1880 1988TIP3 H2 6208 0.859 0.369 2.910 -0.4524 0.6968 0.7432 1989TIP3 OH2 6209 3.869 0.478 3.059 0.2215 0.1847 -0.0256 1989TIP3 H1 6210 3.815 0.512 3.131 1.7194 -1.8696 2.2564 1989TIP3 H2 6211 3.827 0.395 3.036 0.6755 0.0504 -0.3805 1990TIP3 OH2 6212 2.989 0.303 0.441 0.2946 -0.1615 0.0644 1990TIP3 H1 6213 2.909 0.253 0.433 -1.4074 2.1396 1.4024 1990TIP3 H2 6214 3.004 0.339 0.353 -1.6486 1.4229 0.3089 1991TIP3 OH2 6215 2.109 3.383 2.158 0.1841 0.0387 -0.6378 1991TIP3 H1 6216 2.193 3.368 2.115 0.3815 0.9424 -0.5853 1991TIP3 H2 6217 2.103 3.315 2.225 0.3633 -0.7181 -1.3732 1992TIP3 OH2 6218 1.371 4.009 1.644 -0.5126 -0.0690 -0.8799 1992TIP3 H1 6219 1.408 4.082 1.593 5.5460 -0.8346 1.6326 1992TIP3 H2 6220 1.351 4.047 1.729 -2.6390 -0.4440 -1.1485 1993TIP3 OH2 6221 1.025 4.437 4.374 0.4214 -0.2974 -0.0642 1993TIP3 H1 6222 1.007 4.357 4.325 0.7724 -1.0116 0.9216 1993TIP3 H2 6223 1.118 4.454 4.358 0.8838 -1.2785 1.3361 1994TIP3 OH2 6224 0.877 0.976 0.360 0.2799 0.1409 -0.4413 1994TIP3 H1 6225 0.796 0.928 0.377 0.5923 -1.0398 -2.0557 1994TIP3 H2 6226 0.852 1.041 0.294 0.1436 1.4104 0.8157 1995TIP3 OH2 6227 0.699 4.119 2.956 0.5853 -0.5891 -0.4324 1995TIP3 H1 6228 0.748 4.047 2.995 0.8610 -0.6651 -0.9157 1995TIP3 H2 6229 0.745 4.198 2.985 -0.1550 -0.5656 0.7105 1996TIP3 OH2 6230 0.479 1.318 2.867 -0.0651 0.4170 -0.0964 1996TIP3 H1 6231 0.570 1.295 2.850 0.2056 0.3052 1.4112 1996TIP3 H2 6232 0.470 1.407 2.833 0.4773 0.2845 -0.6155 1997TIP3 OH2 6233 2.348 1.740 3.039 -0.0211 0.7112 -0.0796 1997TIP3 H1 6234 2.393 1.797 2.976 1.7660 -1.0748 -0.5379 1997TIP3 H2 6235 2.376 1.772 3.125 4.3608 -1.6858 -0.2995 1998TIP3 OH2 6236 3.886 0.698 1.772 -0.0555 -0.0159 0.0990 1998TIP3 H1 6237 3.845 0.769 1.822 -0.2153 0.1520 -0.2630 1998TIP3 H2 6238 3.870 0.620 1.824 -1.3479 -0.0477 -0.2992 1999TIP3 OH2 6239 4.521 0.320 0.239 -0.3844 -0.3513 0.1657 1999TIP3 H1 6240 4.540 0.227 0.243 -3.2166 -1.0095 0.3636 1999TIP3 H2 6241 4.510 0.347 0.330 0.2257 0.1300 0.1011 2000TIP3 OH2 6242 4.453 3.407 2.794 0.1501 -0.1563 0.1506 2000TIP3 H1 6243 4.492 3.494 2.785 -0.2424 0.0221 0.1344 2000TIP3 H2 6244 4.488 3.357 2.721 -2.1109 0.9325 -1.8249 2001TIP3 OH2 6245 0.854 4.537 1.838 -0.2062 -0.0639 -0.3218 2001TIP3 H1 6246 0.839 4.600 1.908 -0.7547 -0.4651 -0.0716 2001TIP3 H2 6247 0.782 4.474 1.846 -1.2534 0.8006 -2.2988 2002TIP3 OH2 6248 3.715 3.391 3.475 0.4120 0.2868 0.5444 2002TIP3 H1 6249 3.652 3.462 3.484 -1.0400 -0.9650 0.7367 2002TIP3 H2 6250 3.735 3.389 3.381 -3.2260 -1.9467 -0.3891 2003TIP3 OH2 6251 0.796 0.746 4.447 -0.4921 -0.1247 -0.1572 2003TIP3 H1 6252 0.741 0.795 4.509 -2.0733 0.0034 -1.5819 2003TIP3 H2 6253 0.761 0.657 4.448 0.7098 -0.6155 0.5061 2004TIP3 OH2 6254 1.898 4.235 3.555 -0.1801 0.3603 -0.1240 2004TIP3 H1 6255 1.839 4.161 3.541 0.9013 -0.6922 0.6228 2004TIP3 H2 6256 1.960 4.230 3.482 -1.2748 1.7961 -1.2219 2005TIP3 OH2 6257 1.388 3.388 2.189 -0.2951 0.1968 0.0348 2005TIP3 H1 6258 1.477 3.410 2.162 -0.2889 0.3266 0.1589 2005TIP3 H2 6259 1.377 3.430 2.274 0.0789 -1.1587 0.7826 2006TIP3 OH2 6260 2.763 3.335 1.600 0.0514 -0.4156 0.0905 2006TIP3 H1 6261 2.698 3.268 1.577 0.8820 -1.6446 1.2146 2006TIP3 H2 6262 2.718 3.418 1.584 -0.9636 -1.2177 -1.4587 2007TIP3 OH2 6263 1.362 2.113 2.936 -0.0181 0.1133 -0.8136 2007TIP3 H1 6264 1.415 2.149 2.865 3.1513 -0.2579 1.1339 2007TIP3 H2 6265 1.378 2.018 2.931 -0.8261 -0.0515 -0.3812 2008TIP3 OH2 6266 1.241 1.430 0.645 -0.8118 -0.3148 0.6438 2008TIP3 H1 6267 1.216 1.522 0.633 0.0554 -0.2630 -1.3383 2008TIP3 H2 6268 1.158 1.384 0.655 -1.4284 0.4253 -0.7253 2009TIP3 OH2 6269 0.525 1.476 4.388 0.5354 0.4489 -0.7525 2009TIP3 H1 6270 0.450 1.501 4.443 0.5119 -0.7748 -0.1981 2009TIP3 H2 6271 0.488 1.463 4.301 0.0308 -0.4715 -0.4086 2010TIP3 OH2 6272 4.054 1.755 2.106 -0.0519 0.2002 -0.2883 2010TIP3 H1 6273 4.026 1.695 2.175 -0.0393 0.7632 0.2087 2010TIP3 H2 6274 4.075 1.697 2.032 0.5577 -0.4655 0.3812 2011TIP3 OH2 6275 4.377 0.233 2.422 -0.0111 0.3628 -0.7060 2011TIP3 H1 6276 4.302 0.176 2.409 0.6847 -1.2684 1.6664 2011TIP3 H2 6277 4.339 0.319 2.442 -1.3114 -0.5059 0.7654 2012TIP3 OH2 6278 0.922 3.115 2.160 0.5884 0.1737 -0.0830 2012TIP3 H1 6279 0.912 3.081 2.249 1.5154 -2.5858 -0.9170 2012TIP3 H2 6280 0.943 3.207 2.171 -0.1072 0.0824 2.5179 2013TIP3 OH2 6281 2.991 4.560 3.330 0.1001 -0.2636 0.0769 2013TIP3 H1 6282 3.033 4.476 3.316 -1.2329 -1.0261 0.4591 2013TIP3 H2 6283 3.009 4.610 3.251 0.0701 -1.2829 -0.5850 2014TIP3 OH2 6284 3.759 2.869 4.475 0.2486 -0.2682 -0.1986 2014TIP3 H1 6285 3.668 2.872 4.444 -1.1220 1.4630 3.3629 2014TIP3 H2 6286 3.795 2.955 4.452 0.7931 -0.6975 -0.9917 2015TIP3 OH2 6287 2.010 3.696 4.434 0.7166 -0.3177 -0.4719 2015TIP3 H1 6288 2.049 3.642 4.503 -0.2651 -0.8949 -0.3421 2015TIP3 H2 6289 2.085 3.729 4.385 1.3689 -2.0224 -0.7162 2016TIP3 OH2 6290 0.692 2.421 4.727 -0.2081 -0.0796 -0.3907 2016TIP3 H1 6291 0.715 2.509 4.755 0.8351 -0.7062 0.8102 2016TIP3 H2 6292 0.747 2.405 4.650 2.4687 -0.9863 1.5493 2017TIP3 OH2 6293 2.289 1.190 2.431 0.0605 1.0181 -0.2846 2017TIP3 H1 6294 2.225 1.230 2.373 0.9269 1.0649 -1.2517 2017TIP3 H2 6295 2.373 1.203 2.387 0.6681 0.4255 0.6425 2018TIP3 OH2 6296 1.776 0.203 3.706 -0.3596 0.1394 -0.4924 2018TIP3 H1 6297 1.722 0.276 3.736 -1.1977 -0.2518 -0.9932 2018TIP3 H2 6298 1.738 0.178 3.622 0.1228 -0.6548 -0.4883 2019TIP3 OH2 6299 1.599 2.566 3.195 -0.0774 -0.0402 0.3709 2019TIP3 H1 6300 1.571 2.621 3.122 3.7697 -0.3171 -1.5787 2019TIP3 H2 6301 1.594 2.476 3.160 -0.2740 -0.3746 1.2382 2020TIP3 OH2 6302 1.904 1.742 4.788 -0.1554 1.0114 0.3425 2020TIP3 H1 6303 1.966 1.670 4.803 -1.9732 -0.1210 3.3223 2020TIP3 H2 6304 1.943 1.817 4.833 -0.9772 0.2407 2.4201 2021TIP3 OH2 6305 4.421 3.171 2.591 0.1225 -0.2760 0.0477 2021TIP3 H1 6306 4.381 3.179 2.677 0.4477 1.4211 0.0893 2021TIP3 H2 6307 4.494 3.110 2.603 -0.3286 -0.6727 0.7843 2022TIP3 OH2 6308 2.170 4.116 1.895 0.4643 -0.4574 -0.4156 2022TIP3 H1 6309 2.090 4.066 1.914 0.7292 -0.5863 0.4184 2022TIP3 H2 6310 2.209 4.132 1.981 0.6522 0.7555 -0.7059 2023TIP3 OH2 6311 3.157 1.267 3.381 -0.5533 -0.2928 -0.3278 2023TIP3 H1 6312 3.178 1.176 3.401 -1.3517 -0.6059 -0.8557 2023TIP3 H2 6313 3.162 1.272 3.286 -2.4465 -0.2985 -0.4531 2024TIP3 OH2 6314 1.945 4.023 1.954 0.2518 0.3148 0.1960 2024TIP3 H1 6315 1.923 4.058 2.041 -0.2064 -1.9763 1.0796 2024TIP3 H2 6316 1.864 3.979 1.926 0.3773 1.0698 -1.4553 2025TIP3 OH2 6317 0.449 0.909 2.658 -0.5761 -0.2795 0.3777 2025TIP3 H1 6318 0.368 0.931 2.704 -0.3130 2.2575 -0.2222 2025TIP3 H2 6319 0.509 0.883 2.728 -2.3309 -4.1564 0.6851 2026TIP3 OH2 6320 4.533 2.244 4.752 -0.3672 0.3623 0.3141 2026TIP3 H1 6321 4.539 2.324 4.804 -0.0200 0.3500 0.2976 2026TIP3 H2 6322 4.599 2.186 4.789 3.6151 2.1005 -3.1871 2027TIP3 OH2 6323 2.961 1.038 3.754 0.3160 -0.0987 -0.1711 2027TIP3 H1 6324 2.941 0.950 3.784 1.9338 -2.0734 -4.1294 2027TIP3 H2 6325 2.881 1.067 3.709 -0.2999 0.6533 1.3351 2028TIP3 OH2 6326 4.238 4.642 1.508 -0.0712 -0.1720 0.5185 2028TIP3 H1 6327 4.331 4.665 1.506 -0.1425 0.1854 1.1350 2028TIP3 H2 6328 4.194 4.723 1.533 -0.3672 -0.8656 2.3705 2029TIP3 OH2 6329 0.522 4.403 4.098 -0.3940 -0.3070 -0.4381 2029TIP3 H1 6330 0.525 4.308 4.115 -3.1003 -0.4321 -0.1705 2029TIP3 H2 6331 0.513 4.410 4.003 -1.5934 -0.4408 -0.3570 2030TIP3 OH2 6332 3.949 2.703 1.198 -0.4140 -0.3653 0.4634 2030TIP3 H1 6333 3.918 2.615 1.177 -0.6563 -0.4453 1.1190 2030TIP3 H2 6334 4.031 2.713 1.150 0.2549 -1.4093 1.3571 2031TIP3 OH2 6335 3.726 0.987 4.277 0.1812 0.4997 -0.0989 2031TIP3 H1 6336 3.778 1.067 4.288 -1.7186 1.5228 2.0194 2031TIP3 H2 6337 3.772 0.921 4.329 0.7635 0.6623 -0.3944 2032TIP3 OH2 6338 1.052 0.052 2.283 0.5255 -0.2384 -0.1745 2032TIP3 H1 6339 1.075 0.093 2.200 -1.0857 -1.0915 -1.1070 2032TIP3 H2 6340 0.969 0.094 2.308 0.4037 -0.8035 0.4015 2033TIP3 OH2 6341 2.140 4.342 2.432 0.2794 0.6464 -0.0244 2033TIP3 H1 6342 2.158 4.431 2.401 1.9484 0.0516 -0.8717 2033TIP3 H2 6343 2.226 4.300 2.435 -0.1550 -0.2470 2.6542 2034TIP3 OH2 6344 3.162 3.766 4.508 -0.7168 0.4406 0.0330 2034TIP3 H1 6345 3.166 3.858 4.535 -0.1769 0.4309 -0.0183 2034TIP3 H2 6346 3.211 3.763 4.426 0.9816 -0.2517 1.0221 2035TIP3 OH2 6347 4.511 1.324 2.405 -0.2844 0.3595 -0.5007 2035TIP3 H1 6348 4.524 1.230 2.391 -1.5664 0.4812 -3.1755 2035TIP3 H2 6349 4.571 1.366 2.343 -0.4565 1.2793 -0.0531 2036TIP3 OH2 6350 4.257 3.117 3.616 -0.4933 0.5698 -0.2219 2036TIP3 H1 6351 4.210 3.078 3.690 0.8277 -1.7393 -0.5188 2036TIP3 H2 6352 4.264 3.210 3.639 -0.0793 -0.0555 2.5986 2037TIP3 OH2 6353 4.414 3.747 0.444 -0.3224 0.2289 -0.2728 2037TIP3 H1 6354 4.357 3.694 0.500 -0.2472 -0.7136 -1.0504 2037TIP3 H2 6355 4.424 3.829 0.491 -0.2762 -0.5185 1.0913 2038TIP3 OH2 6356 1.978 4.227 1.605 -0.2918 0.3077 0.0732 2038TIP3 H1 6357 1.898 4.277 1.623 -0.3089 -0.1138 1.2688 2038TIP3 H2 6358 1.956 4.171 1.531 -1.2933 -0.2258 0.7668 2039TIP3 OH2 6359 0.460 1.710 1.932 -0.0789 -0.0372 -0.3405 2039TIP3 H1 6360 0.452 1.625 1.974 -1.5395 -0.5155 -1.5165 2039TIP3 H2 6361 0.428 1.772 1.998 -0.6916 -0.5909 -0.1071 2040TIP3 OH2 6362 3.860 1.863 2.875 -0.4966 -0.2923 -0.1201 2040TIP3 H1 6363 3.828 1.777 2.846 -3.4027 0.5471 0.3219 2040TIP3 H2 6364 3.878 1.851 2.968 -2.6888 -0.0119 0.3766 2041TIP3 OH2 6365 4.475 0.559 2.104 0.0177 -0.4325 0.3740 2041TIP3 H1 6366 4.407 0.515 2.154 0.6457 0.0071 1.6614 2041TIP3 H2 6367 4.554 0.508 2.122 0.8431 1.3633 2.2227 2042TIP3 OH2 6368 2.430 0.211 2.769 -0.1904 -0.0142 0.2459 2042TIP3 H1 6369 2.401 0.256 2.690 1.8720 -0.6584 -0.9578 2042TIP3 H2 6370 2.523 0.234 2.777 -0.5460 0.9451 3.1623 2043TIP3 OH2 6371 1.942 0.535 3.144 -0.3071 -0.1634 0.1885 2043TIP3 H1 6372 2.017 0.589 3.119 0.8270 -1.5913 0.3772 2043TIP3 H2 6373 1.907 0.503 3.061 0.6687 -1.2455 0.1633 2044TIP3 OH2 6374 3.686 4.833 4.114 0.5255 -0.0360 -0.1950 2044TIP3 H1 6375 3.626 4.760 4.128 -0.5323 0.6340 -1.0579 2044TIP3 H2 6376 3.770 4.803 4.149 -0.3860 -0.8649 1.3561 2045TIP3 OH2 6377 0.082 4.707 2.657 -0.3559 -0.2820 -0.5984 2045TIP3 H1 6378 0.051 4.670 2.575 -0.5072 -0.8523 -0.2889 2045TIP3 H2 6379 0.003 4.711 2.712 0.1229 -1.9469 0.2754 2046TIP3 OH2 6380 0.076 4.431 4.492 0.3330 -0.1373 0.2013 2046TIP3 H1 6381 0.068 4.507 4.434 -0.0466 -0.2526 0.0954 2046TIP3 H2 6382 0.132 4.460 4.563 -0.0611 0.3417 0.3199 2047TIP3 OH2 6383 4.692 4.646 2.152 -0.5378 -0.1660 -0.6019 2047TIP3 H1 6384 4.603 4.627 2.123 -0.6555 1.7861 -1.7171 2047TIP3 H2 6385 4.683 4.724 2.207 0.4529 -0.2001 -0.3758 2048TIP3 OH2 6386 3.357 3.438 1.504 0.3237 0.5408 0.0358 2048TIP3 H1 6387 3.275 3.449 1.455 0.6021 0.0643 -0.5421 2048TIP3 H2 6388 3.342 3.362 1.560 0.3178 0.5483 0.0442 2049TIP3 OH2 6389 2.221 0.149 0.253 0.6456 -0.2944 -0.3449 2049TIP3 H1 6390 2.151 0.214 0.250 -0.0060 -0.9358 0.3654 2049TIP3 H2 6391 2.256 0.147 0.164 -0.4798 -0.2015 -0.8015 2050TIP3 OH2 6392 1.328 3.802 0.492 -0.0455 -0.2082 -0.5047 2050TIP3 H1 6393 1.337 3.713 0.525 0.3424 -1.1397 -2.8630 2050TIP3 H2 6394 1.234 3.812 0.475 -0.8436 1.5135 3.7208 2051TIP3 OH2 6395 2.449 1.314 3.871 0.0735 0.5880 -0.5758 2051TIP3 H1 6396 2.443 1.383 3.805 -1.0808 1.4275 0.3633 2051TIP3 H2 6397 2.479 1.237 3.823 -1.4099 0.9739 -2.2381 2052TIP3 OH2 6398 0.869 2.667 2.381 -0.3310 -0.1860 -0.1462 2052TIP3 H1 6399 0.876 2.736 2.448 0.1585 1.0829 -1.4408 2052TIP3 H2 6400 0.804 2.607 2.416 1.8493 -1.0998 2.7469 2053TIP3 OH2 6401 1.750 4.359 1.659 -0.2579 -0.4416 -0.2042 2053TIP3 H1 6402 1.663 4.339 1.692 0.4774 1.3104 3.3309 2053TIP3 H2 6403 1.739 4.439 1.608 -0.6431 0.2078 0.8763 2054TIP3 OH2 6404 2.039 1.871 0.139 0.2054 0.4058 0.3687 2054TIP3 H1 6405 2.064 1.944 0.196 -0.2933 0.5766 0.3686 2054TIP3 H2 6406 2.023 1.798 0.200 0.9712 0.2117 0.3505 2055TIP3 OH2 6407 4.030 1.178 2.136 -0.4094 0.2413 -0.1431 2055TIP3 H1 6408 4.089 1.228 2.192 -1.5573 1.2095 0.2345 2055TIP3 H2 6409 4.088 1.118 2.088 0.6366 -0.5720 1.9859 2056TIP3 OH2 6410 1.502 3.030 4.102 0.0128 -0.3190 -0.1615 2056TIP3 H1 6411 1.455 2.947 4.104 0.2025 -0.4188 0.3679 2056TIP3 H2 6412 1.594 3.006 4.112 0.0883 -0.0604 -0.2301 2057TIP3 OH2 6413 1.143 0.215 0.758 -0.1826 -0.5107 -0.3586 2057TIP3 H1 6414 1.104 0.183 0.839 0.4261 -0.7601 -0.1579 2057TIP3 H2 6415 1.122 0.308 0.756 1.4140 -0.0660 1.0669 2058TIP3 OH2 6416 2.952 4.786 0.537 0.3327 0.2989 0.2468 2058TIP3 H1 6417 2.946 4.717 0.471 0.2728 1.1023 -0.6158 2058TIP3 H2 6418 2.896 0.018 0.503 1.7800 1.4751 0.2104 2059TIP3 OH2 6419 2.131 0.052 2.984 0.0125 -0.6671 -0.5118 2059TIP3 H1 6420 2.056 0.098 3.024 0.0342 -0.0132 -1.2055 2059TIP3 H2 6421 2.208 0.098 3.017 0.0577 -0.5552 -0.7709 2060TIP3 OH2 6422 4.775 2.174 3.222 0.0627 -0.3835 0.5532 2060TIP3 H1 6423 4.704 2.204 3.278 1.5600 0.0077 2.3113 2060TIP3 H2 6424 4.799 2.251 3.170 -1.0009 -0.6197 -0.3397 2061TIP3 OH2 6425 3.406 4.693 2.512 0.0738 0.0873 0.4608 2061TIP3 H1 6426 3.381 4.612 2.468 0.1999 0.6435 -0.7041 2061TIP3 H2 6427 3.358 4.692 2.594 0.6571 -1.5039 0.8193 2062TIP3 OH2 6428 3.999 4.221 1.363 0.2232 1.0153 -0.4985 2062TIP3 H1 6429 3.969 4.199 1.275 0.4041 0.5142 -0.4368 2062TIP3 H2 6430 4.022 4.314 1.358 0.5868 0.8979 -1.0818 2063TIP3 OH2 6431 0.380 3.020 1.401 -0.1553 -0.2409 0.3941 2063TIP3 H1 6432 0.442 2.950 1.424 1.9129 1.3808 0.0250 2063TIP3 H2 6433 0.366 3.009 1.307 -3.6295 -2.9585 0.9995 2064TIP3 OH2 6434 2.686 3.980 1.743 -0.0393 -0.2755 0.2782 2064TIP3 H1 6435 2.704 3.888 1.763 -0.3816 -0.2507 0.7035 2064TIP3 H2 6436 2.599 3.979 1.703 0.9082 -0.4097 -1.8982 2065TIP3 OH2 6437 0.695 2.247 0.116 0.2281 -0.3149 -0.0106 2065TIP3 H1 6438 0.675 2.316 0.053 -0.6221 0.0749 0.6605 2065TIP3 H2 6439 0.717 2.171 0.062 1.4037 0.5226 -0.7608 2066TIP3 OH2 6440 0.588 0.764 4.195 -0.0046 -0.4609 0.2159 2066TIP3 H1 6441 0.660 0.703 4.175 3.8520 3.2876 1.1819 2066TIP3 H2 6442 0.557 0.736 4.281 1.3172 -1.3660 0.4343 2067TIP3 OH2 6443 0.497 1.029 0.633 0.4040 0.4154 -0.0154 2067TIP3 H1 6444 0.423 1.060 0.686 -1.3118 1.3516 -2.7211 2067TIP3 H2 6445 0.573 1.075 0.669 -0.7000 1.2287 1.4053 2068TIP3 OH2 6446 2.279 4.753 3.255 -0.1256 0.0293 0.2842 2068TIP3 H1 6447 2.303 4.750 3.162 -0.9302 2.2672 -0.0585 2068TIP3 H2 6448 2.320 4.833 3.288 -0.6696 -0.2106 1.6114 2069TIP3 OH2 6449 3.150 1.150 2.323 -0.2257 -0.8921 -0.1896 2069TIP3 H1 6450 3.086 1.157 2.252 -1.0823 -3.8702 0.1534 2069TIP3 H2 6451 3.188 1.063 2.312 2.9726 0.3124 0.3556 2070TIP3 OH2 6452 1.678 3.875 3.055 0.1893 -0.0686 -0.8434 2070TIP3 H1 6453 1.600 3.920 3.087 -0.8524 -1.0239 -1.9324 2070TIP3 H2 6454 1.695 3.914 2.969 1.2940 0.5455 -0.3684 2071TIP3 OH2 6455 1.956 4.197 4.328 0.8761 0.2144 0.2041 2071TIP3 H1 6456 1.946 4.252 4.250 1.9165 0.4533 0.2329 2071TIP3 H2 6457 1.869 4.160 4.342 -0.0380 2.2825 0.5016 2072TIP3 OH2 6458 3.260 0.595 2.708 0.2365 0.4130 -0.3970 2072TIP3 H1 6459 3.320 0.669 2.710 1.0132 -0.1036 -2.3410 2072TIP3 H2 6460 3.317 0.518 2.699 -0.6079 -0.3573 0.5178 2073TIP3 OH2 6461 2.102 2.134 0.319 -0.4191 -0.3557 -0.3913 2073TIP3 H1 6462 2.193 2.151 0.297 -0.5895 1.4945 0.1692 2073TIP3 H2 6463 2.103 2.105 0.410 -0.3935 -0.4200 -0.4119 2074TIP3 OH2 6464 1.772 2.423 4.757 -0.1849 0.2645 0.2014 2074TIP3 H1 6465 1.850 2.475 4.738 -0.5181 0.9593 0.7060 2074TIP3 H2 6466 1.768 2.418 0.014 -1.3326 1.1344 0.2160 2075TIP3 OH2 6467 2.572 4.473 2.005 0.2600 -0.3400 0.4358 2075TIP3 H1 6468 2.617 4.444 1.925 1.5086 1.5216 0.4081 2075TIP3 H2 6469 2.493 4.517 1.974 0.4485 -0.1303 0.2484 2076TIP3 OH2 6470 2.984 3.609 0.449 0.3662 0.0015 0.2867 2076TIP3 H1 6471 3.073 3.639 0.430 0.9042 -0.3511 2.0682 2076TIP3 H2 6472 2.996 3.531 0.504 -1.0232 1.2091 2.4194 2077TIP3 OH2 6473 0.296 1.645 4.011 -0.4438 0.2454 0.1548 2077TIP3 H1 6474 0.344 1.727 4.000 -2.1769 1.6780 2.4446 2077TIP3 H2 6475 0.223 1.651 3.949 -0.5981 0.4587 0.3575 2078TIP3 OH2 6476 2.858 1.400 3.151 0.3300 -0.3189 -0.2440 2078TIP3 H1 6477 2.869 1.410 3.056 1.1182 1.5310 0.0077 2078TIP3 H2 6478 2.931 1.345 3.178 2.7796 2.7099 -0.1719 2079TIP3 OH2 6479 2.038 1.269 0.172 0.0332 -0.2097 -0.3068 2079TIP3 H1 6480 2.043 1.334 0.102 0.1320 -0.4220 -0.4984 2079TIP3 H2 6481 2.024 1.321 0.252 1.0996 0.1262 -0.3167 2080TIP3 OH2 6482 1.456 0.638 2.496 0.0716 -0.1361 0.2617 2080TIP3 H1 6483 1.453 0.723 2.540 2.0584 -0.1800 0.5611 2080TIP3 H2 6484 1.484 0.658 2.407 1.4875 -0.5255 0.5956 2081TIP3 OH2 6485 3.257 3.873 3.631 -0.4963 -0.0107 0.7879 2081TIP3 H1 6486 3.221 3.878 3.543 -0.0813 -2.1885 0.4424 2081TIP3 H2 6487 3.320 3.945 3.635 0.1661 -0.4373 -1.0345 2082TIP3 OH2 6488 1.195 1.643 1.002 0.0821 0.1951 -0.9414 2082TIP3 H1 6489 1.153 1.556 1.002 0.1221 0.1730 -0.0285 2082TIP3 H2 6490 1.138 1.696 0.946 0.2390 -0.4950 -1.7855 2083TIP3 OH2 6491 4.283 4.218 0.235 -0.1857 -0.0696 -0.3514 2083TIP3 H1 6492 4.365 4.171 0.246 -0.8149 -1.2388 -0.4544 2083TIP3 H2 6493 4.275 4.272 0.314 -0.2956 -1.5159 0.6752 2084TIP3 OH2 6494 0.624 4.117 4.481 0.4440 -0.0676 -0.2208 2084TIP3 H1 6495 0.559 4.050 4.465 -1.7663 2.2395 -1.5706 2084TIP3 H2 6496 0.608 4.145 4.571 -1.3788 1.3351 -0.9241 2085TIP3 OH2 6497 0.218 0.340 3.857 -0.3849 0.2199 -0.1507 2085TIP3 H1 6498 0.268 0.281 3.801 -1.5323 0.4933 -1.5279 2085TIP3 H2 6499 0.259 0.332 3.943 0.9805 -0.7677 -0.8494 2086TIP3 OH2 6500 0.768 3.786 1.114 -0.1529 -0.1500 0.1852 2086TIP3 H1 6501 0.805 3.852 1.174 -0.3047 -0.6882 0.8902 2086TIP3 H2 6502 0.709 3.735 1.169 -1.0119 -0.0772 -0.6536 2087TIP3 OH2 6503 3.367 4.180 1.204 0.7961 0.4727 0.5171 2087TIP3 H1 6504 3.304 4.241 1.166 -1.0886 -0.2488 2.2540 2087TIP3 H2 6505 3.327 4.094 1.191 1.5620 -0.0352 1.4099 2088TIP3 OH2 6506 3.374 3.513 3.867 -0.1302 0.8454 -0.2276 2088TIP3 H1 6507 3.430 3.583 3.902 1.7456 0.6029 -2.5253 2088TIP3 H2 6508 3.347 3.545 3.781 0.2038 -0.9541 -1.0423 2089TIP3 OH2 6509 4.502 0.479 3.711 0.1251 -0.1661 -0.1139 2089TIP3 H1 6510 4.444 0.497 3.637 -0.3350 -2.6300 -0.4173 2089TIP3 H2 6511 4.571 0.424 3.675 -0.3680 -1.8351 1.3411 2090TIP3 OH2 6512 3.946 3.853 4.765 0.2162 -0.1489 -0.1657 2090TIP3 H1 6513 3.904 3.830 0.010 1.3852 -1.4596 0.1102 2090TIP3 H2 6514 4.028 3.895 4.790 -0.3910 1.4270 -0.6948 2091TIP3 OH2 6515 2.568 2.718 1.410 -0.1269 0.2673 -0.8479 2091TIP3 H1 6516 2.544 2.787 1.348 -0.3724 0.6885 -0.2998 2091TIP3 H2 6517 2.632 2.760 1.468 0.7580 -0.3751 -1.3270 2092TIP3 OH2 6518 2.583 0.406 2.963 -0.3476 0.1000 -0.1229 2092TIP3 H1 6519 2.536 0.327 2.990 -0.9150 0.3175 -0.4388 2092TIP3 H2 6520 2.575 0.407 2.867 -1.0969 0.9819 -0.0704 2093TIP3 OH2 6521 1.370 4.164 3.791 -0.1904 -0.0104 -0.2532 2093TIP3 H1 6522 1.443 4.145 3.850 -0.3592 1.4229 0.4752 2093TIP3 H2 6523 1.412 4.189 3.708 0.2611 2.2156 0.5813 2094TIP3 OH2 6524 2.626 3.010 3.016 -0.3191 0.0852 -0.1084 2094TIP3 H1 6525 2.696 2.975 2.961 -0.1257 -0.2453 0.3400 2094TIP3 H2 6526 2.613 2.944 3.084 -1.8828 -0.4117 -0.8438 2095TIP3 OH2 6527 4.624 1.629 4.123 0.0538 0.1856 -0.2342 2095TIP3 H1 6528 4.695 1.570 4.100 -0.1858 0.1195 -0.8125 2095TIP3 H2 6529 4.664 1.716 4.122 0.2609 0.0966 0.0147 2096TIP3 OH2 6530 1.139 1.235 1.797 0.1957 -0.2714 -0.0279 2096TIP3 H1 6531 1.146 1.151 1.843 3.0950 0.0521 0.3245 2096TIP3 H2 6532 1.220 1.241 1.746 -0.6407 1.6545 -1.2463 2097TIP3 OH2 6533 1.290 1.992 2.468 0.5619 0.2975 -0.3612 2097TIP3 H1 6534 1.347 2.010 2.394 -2.2681 0.7690 -2.5923 2097TIP3 H2 6535 1.239 2.072 2.479 -0.8605 -0.6796 0.4219 2098TIP3 OH2 6536 0.849 2.768 0.662 0.1844 -0.2812 0.4525 2098TIP3 H1 6537 0.821 2.740 0.749 -0.6650 1.5907 0.8317 2098TIP3 H2 6538 0.841 2.864 0.664 -0.9266 -0.2499 -2.0512 2099TIP3 OH2 6539 3.864 0.462 0.236 0.2890 0.2468 0.4309 2099TIP3 H1 6540 3.774 0.466 0.268 0.2113 0.0038 0.2455 2099TIP3 H2 6541 3.861 0.501 0.149 0.4888 0.8532 0.6924 2100TIP3 OH2 6542 1.202 0.506 1.035 0.1869 0.4338 0.5396 2100TIP3 H1 6543 1.137 0.473 0.972 0.2393 1.7857 -0.2594 2100TIP3 H2 6544 1.281 0.519 0.983 0.1777 1.7521 0.8263 2101TIP3 OH2 6545 2.728 2.851 2.765 0.0639 0.4229 -0.3572 2101TIP3 H1 6546 2.663 2.835 2.696 2.4938 -2.9363 -2.1959 2101TIP3 H2 6547 2.812 2.840 2.721 1.8506 1.5055 2.5325 2102TIP3 OH2 6548 0.014 2.170 1.974 0.1752 -0.1264 -0.6625 2102TIP3 H1 6549 0.029 2.130 2.059 -3.5817 -0.9202 -0.2022 2102TIP3 H2 6550 0.002 2.096 1.914 -2.1475 0.2475 -0.7602 2103TIP3 OH2 6551 0.689 2.796 4.181 0.4526 -0.1696 0.5773 2103TIP3 H1 6552 0.765 2.854 4.185 0.0560 0.2865 1.9589 2103TIP3 H2 6553 0.673 2.784 4.087 0.7874 1.6329 0.2490 2104TIP3 OH2 6554 1.545 2.736 0.842 0.1833 0.0595 -0.0626 2104TIP3 H1 6555 1.601 2.755 0.918 -0.3717 0.8250 0.1750 2104TIP3 H2 6556 1.456 2.748 0.875 -0.0449 2.2924 -1.2950 2105TIP3 OH2 6557 0.900 1.746 1.997 -0.3126 0.0199 -0.2417 2105TIP3 H1 6558 0.867 1.678 1.938 -0.1690 -0.4205 0.1789 2105TIP3 H2 6559 0.821 1.782 2.038 -0.2662 -1.9100 1.7283 2106TIP3 OH2 6560 3.313 4.219 1.938 -0.1253 -0.0799 -0.3468 2106TIP3 H1 6561 3.263 4.240 2.017 -1.4421 0.9787 -1.4079 2106TIP3 H2 6562 3.368 4.295 1.922 -1.4368 0.6675 -1.5852 2107TIP3 OH2 6563 3.484 1.292 3.061 -0.4217 0.0747 -0.1693 2107TIP3 H1 6564 3.527 1.243 3.131 1.0370 -0.8469 -1.6411 2107TIP3 H2 6565 3.487 1.383 3.090 -3.3167 -0.5371 2.7087 2108TIP3 OH2 6566 1.523 0.247 3.073 0.7214 -0.2953 -0.9902 2108TIP3 H1 6567 1.585 0.285 3.136 -0.2241 0.2862 -0.3838 2108TIP3 H2 6568 1.446 0.226 3.126 0.4997 -1.2738 -1.6796 2109TIP3 OH2 6569 0.622 3.750 3.262 0.2986 0.0963 -0.9194 2109TIP3 H1 6570 0.582 3.809 3.326 1.9888 1.5840 -1.1583 2109TIP3 H2 6571 0.662 3.681 3.315 0.6751 0.6748 -0.4349 2110TIP3 OH2 6572 1.048 3.470 4.566 -0.4535 0.4050 -0.4744 2110TIP3 H1 6573 0.974 3.432 4.520 -0.5639 1.3041 -1.0598 2110TIP3 H2 6574 1.015 3.552 4.602 -0.1700 0.0697 0.6124 2111TIP3 OH2 6575 1.803 2.940 2.268 -0.5261 0.1833 -0.0521 2111TIP3 H1 6576 1.736 2.939 2.336 -0.6035 -1.5984 -0.1048 2111TIP3 H2 6577 1.758 2.911 2.189 -0.4036 2.1053 -0.8620 2112TIP3 OH2 6578 0.954 1.373 1.299 -0.1621 -0.1786 -0.5305 2112TIP3 H1 6579 0.890 1.441 1.318 1.8188 1.9332 -0.9011 2112TIP3 H2 6580 0.906 1.291 1.309 -2.7207 1.2478 -0.2292 2113TIP3 OH2 6581 2.530 2.517 1.997 -0.2385 -0.6962 0.4376 2113TIP3 H1 6582 2.562 2.459 2.066 0.6297 -0.3099 0.3676 2113TIP3 H2 6583 2.561 2.604 2.022 1.8421 -0.8294 -1.4534 2114TIP3 OH2 6584 1.928 2.767 2.725 -0.2641 0.3978 -0.2108 2114TIP3 H1 6585 1.932 2.841 2.665 -0.9405 0.2117 -0.5036 2114TIP3 H2 6586 1.958 2.692 2.673 0.3454 0.4461 0.0614 2115TIP3 OH2 6587 4.403 3.090 4.611 -0.1213 0.3349 -0.2057 2115TIP3 H1 6588 4.427 3.013 4.559 -0.9175 -1.1033 1.4286 2115TIP3 H2 6589 4.381 3.157 4.547 1.0981 -0.6316 -1.6904 2116TIP3 OH2 6590 4.567 0.406 4.621 -0.1271 0.4528 0.3670 2116TIP3 H1 6591 4.579 0.438 4.532 -2.2505 -0.8932 -0.4783 2116TIP3 H2 6592 4.484 0.444 4.649 -0.7476 -1.1268 0.7835 2117TIP3 OH2 6593 0.557 4.503 1.259 0.3926 0.5917 -0.1981 2117TIP3 H1 6594 0.610 4.579 1.236 2.2297 -0.4643 0.3673 2117TIP3 H2 6595 0.570 4.442 1.186 0.4813 0.0568 0.2618 2118TIP3 OH2 6596 2.049 1.574 0.694 0.3805 0.1343 0.3602 2118TIP3 H1 6597 2.071 1.499 0.749 2.0027 0.3573 0.0673 2118TIP3 H2 6598 2.133 1.607 0.663 -0.4256 -0.7555 -3.3086 2119TIP3 OH2 6599 1.693 4.269 2.512 0.0003 0.2020 -0.2091 2119TIP3 H1 6600 1.625 4.329 2.482 -0.3891 1.1140 2.2369 2119TIP3 H2 6601 1.751 4.324 2.565 2.6352 -0.5614 -2.0727 2120TIP3 OH2 6602 0.231 0.691 4.667 -0.1006 -0.4769 0.0704 2120TIP3 H1 6603 0.243 0.785 4.679 0.1715 -0.5664 0.5010 2120TIP3 H2 6604 0.145 0.683 4.625 -0.0712 -0.0320 -0.0783 2121TIP3 OH2 6605 0.471 3.970 1.839 -0.4721 -0.1402 0.1322 2121TIP3 H1 6606 0.537 3.996 1.775 -0.4393 0.7124 0.5052 2121TIP3 H2 6607 0.393 3.951 1.787 -0.9286 2.0722 -0.0709 2122TIP3 OH2 6608 3.683 0.792 4.766 0.4933 -0.2822 0.1950 2122TIP3 H1 6609 3.597 0.765 4.797 0.0440 0.0944 -0.6863 2122TIP3 H2 6610 3.742 0.722 4.796 -0.0572 -0.3882 1.0706 2123TIP3 OH2 6611 3.848 2.144 0.613 -0.0522 0.4262 0.2342 2123TIP3 H1 6612 3.791 2.069 0.629 0.8654 -0.5569 -0.8509 2123TIP3 H2 6613 3.854 2.188 0.698 -0.9387 -0.4938 0.8004 2124TIP3 OH2 6614 2.075 2.415 2.243 -0.0263 -0.3400 0.2256 2124TIP3 H1 6615 1.995 2.464 2.222 -0.4086 -0.9123 0.3494 2124TIP3 H2 6616 2.146 2.468 2.205 -0.3625 0.6902 0.9872 2125TIP3 OH2 6617 0.364 0.856 0.972 0.1634 0.3281 0.2352 2125TIP3 H1 6618 0.388 0.819 0.887 1.4776 0.8927 0.3440 2125TIP3 H2 6619 0.396 0.946 0.970 -1.0222 0.7864 0.8208 2126TIP3 OH2 6620 4.708 2.415 3.054 -0.4711 0.1416 -0.2433 2126TIP3 H1 6621 4.678 2.415 2.963 -0.3163 0.6443 -0.3003 2126TIP3 H2 6622 4.642 2.467 3.100 0.4407 1.5144 -0.4227 2127TIP3 OH2 6623 4.303 1.542 3.394 0.0593 0.1040 0.2926 2127TIP3 H1 6624 4.307 1.490 3.314 0.4862 0.1226 0.3020 2127TIP3 H2 6625 4.385 1.592 3.395 0.0056 0.1878 0.6813 2128TIP3 OH2 6626 3.519 4.157 4.587 0.1424 0.5505 0.2854 2128TIP3 H1 6627 3.606 4.160 4.548 -0.1102 -1.3501 -0.5790 2128TIP3 H2 6628 3.530 4.192 4.675 1.4808 1.6019 -0.2716 2129TIP3 OH2 6629 4.035 3.151 2.807 0.7408 -0.6028 0.8648 2129TIP3 H1 6630 4.087 3.217 2.762 0.9835 -1.0543 0.4615 2129TIP3 H2 6631 4.063 3.068 2.767 0.0762 -0.8976 0.9984 2130TIP3 OH2 6632 0.436 4.288 0.087 -0.1074 -0.8800 -0.0838 2130TIP3 H1 6633 0.390 4.331 0.015 0.9897 -0.0502 -0.3188 2130TIP3 H2 6634 0.497 4.355 0.120 1.0896 -1.9896 0.0546 2131TIP3 OH2 6635 0.328 3.138 1.884 0.1216 0.4630 0.3804 2131TIP3 H1 6636 0.241 3.117 1.917 0.2614 -0.0333 0.4532 2131TIP3 H2 6637 0.371 3.184 1.956 0.8876 -1.7783 1.4681 2132TIP3 OH2 6638 0.125 0.820 1.083 0.6316 -0.2450 0.5016 2132TIP3 H1 6639 0.050 0.795 1.029 0.0548 -1.5990 1.8687 2132TIP3 H2 6640 0.198 0.826 1.021 -0.3942 0.1399 -0.7025 2133TIP3 OH2 6641 3.602 1.451 3.482 0.3404 0.0302 0.0320 2133TIP3 H1 6642 3.589 1.418 3.393 0.5625 -1.2194 0.4454 2133TIP3 H2 6643 3.543 1.398 3.536 0.1164 0.8605 0.6197 2134TIP3 OH2 6644 0.262 0.714 4.355 -0.3206 0.3940 0.0692 2134TIP3 H1 6645 0.216 0.778 4.301 0.6014 1.2676 0.2919 2134TIP3 H2 6646 0.205 0.636 4.354 -1.9179 1.5135 0.5741 2135TIP3 OH2 6647 4.335 3.762 2.285 0.2512 0.0541 -0.3816 2135TIP3 H1 6648 4.381 3.748 2.368 -1.1909 -2.0558 0.1265 2135TIP3 H2 6649 4.403 3.752 2.218 0.7088 -2.4962 0.3696 2136TIP3 OH2 6650 0.499 4.685 4.134 0.2953 -0.7260 -0.5875 2136TIP3 H1 6651 0.466 4.596 4.128 1.2319 -0.9992 -1.9547 2136TIP3 H2 6652 0.563 4.683 4.205 0.4757 -1.1958 -0.7650 2137TIP3 OH2 6653 0.426 2.156 1.298 -0.3077 -0.0857 0.0422 2137TIP3 H1 6654 0.341 2.200 1.290 1.0938 3.0438 0.7658 2137TIP3 H2 6655 0.484 2.206 1.240 0.9073 -2.7710 -1.2310 2138TIP3 OH2 6656 4.604 2.962 2.634 -0.6359 0.3275 0.3768 2138TIP3 H1 6657 4.635 2.914 2.712 0.2492 0.4262 0.0980 2138TIP3 H2 6658 4.677 2.957 2.573 -1.1928 0.5665 -0.3154 2139TIP3 OH2 6659 2.768 1.874 2.045 0.1200 -0.1622 0.3165 2139TIP3 H1 6660 2.781 1.923 2.126 -0.4972 -3.7035 2.8137 2139TIP3 H2 6661 2.853 1.835 2.026 0.1274 0.2090 -0.4283 2140TIP3 OH2 6662 1.443 3.417 2.908 -0.2197 0.4507 0.2852 2140TIP3 H1 6663 1.529 3.375 2.910 -0.8455 -0.8766 0.4754 2140TIP3 H2 6664 1.461 3.508 2.932 1.1568 0.2689 0.0709 2141TIP3 OH2 6665 4.384 2.654 2.231 0.4666 -0.1919 0.1288 2141TIP3 H1 6666 4.320 2.583 2.234 -0.0287 0.2341 2.8002 2141TIP3 H2 6667 4.413 2.664 2.322 2.4893 1.3003 -0.5922 2142TIP3 OH2 6668 3.662 1.369 3.771 -0.1573 -0.0263 0.0045 2142TIP3 H1 6669 3.746 1.381 3.727 0.8573 -0.1898 1.8210 2142TIP3 H2 6670 3.648 1.275 3.772 0.0972 -0.0611 0.5102 2143TIP3 OH2 6671 4.765 2.708 2.677 -0.5733 -0.1500 -0.7310 2143TIP3 H1 6672 4.788 2.657 2.754 -2.2315 -1.5838 -1.1093 2143TIP3 H2 6673 0.010 2.733 2.638 0.3201 1.1690 1.8177 2144TIP3 OH2 6674 1.699 0.424 1.901 -0.5609 0.2674 0.5657 2144TIP3 H1 6675 1.774 0.473 1.934 0.7039 -1.4871 0.4348 2144TIP3 H2 6676 1.637 0.425 1.973 -0.4634 1.7533 0.6746 2145TIP3 OH2 6677 0.522 0.932 1.284 -0.0102 0.0593 0.4527 2145TIP3 H1 6678 0.475 0.945 1.202 0.9809 -0.5150 -0.2345 2145TIP3 H2 6679 0.504 1.010 1.335 0.2733 0.9568 -0.7829 2146TIP3 OH2 6680 4.828 4.480 2.985 -0.1571 -0.3913 -0.5932 2146TIP3 H1 6681 0.059 4.545 2.972 -1.4802 1.2189 0.0108 2146TIP3 H2 6682 0.036 4.396 2.991 1.7029 0.5962 -0.4280 2147TIP3 OH2 6683 0.448 1.040 3.073 -0.7347 -0.0749 -0.2636 2147TIP3 H1 6684 0.510 1.053 3.002 -1.2127 3.6394 -0.1903 2147TIP3 H2 6685 0.482 1.094 3.145 -3.4784 1.3722 0.0819 2148TIP3 OH2 6686 4.157 2.569 1.639 0.1575 -0.0213 -0.0994 2148TIP3 H1 6687 4.202 2.654 1.644 0.2725 -0.1071 0.3277 2148TIP3 H2 6688 4.075 2.589 1.593 -0.6735 0.6914 1.5896 2149TIP3 OH2 6689 1.368 2.205 2.189 0.4163 -0.3534 -0.3302 2149TIP3 H1 6690 1.290 2.231 2.238 0.5061 0.0860 -0.4156 2149TIP3 H2 6691 1.433 2.271 2.210 0.8033 -0.7766 -0.1829 2150TIP3 OH2 6692 3.311 1.397 2.352 -0.3575 0.0568 0.2929 2150TIP3 H1 6693 3.253 1.326 2.326 -0.4918 -0.5002 1.9995 2150TIP3 H2 6694 3.339 1.374 2.441 -0.3100 2.0633 0.8510 2151TIP3 OH2 6695 4.502 1.266 1.986 -0.2261 -0.5178 -0.2236 2151TIP3 H1 6696 4.463 1.243 1.901 1.3223 0.3829 -1.2305 2151TIP3 H2 6697 4.544 1.185 2.016 -0.4037 -0.7290 -0.5428 2152TIP3 OH2 6698 4.613 3.353 1.060 -0.4936 -0.0401 -0.1560 2152TIP3 H1 6699 4.571 3.279 1.017 -0.2237 -1.1113 1.3671 2152TIP3 H2 6700 4.642 3.319 1.145 0.2432 1.6259 0.3020 2153TIP3 OH2 6701 4.831 1.167 3.580 -0.0920 0.3310 0.4023 2153TIP3 H1 6702 0.039 1.188 3.499 -0.6010 1.6052 0.4251 2153TIP3 H2 6703 4.751 1.218 3.575 0.1394 0.8728 1.9881 2154TIP3 OH2 6704 4.730 1.247 0.985 -0.1028 0.0144 0.6912 2154TIP3 H1 6705 4.792 1.202 1.043 1.1206 0.7333 -0.0022 2154TIP3 H2 6706 4.681 1.177 0.944 1.6306 -0.7419 -0.2202 2155TIP3 OH2 6707 3.987 4.224 0.333 -0.6247 1.3352 0.2196 2155TIP3 H1 6708 4.002 4.274 0.413 0.8175 0.2007 0.6959 2155TIP3 H2 6709 4.061 4.163 0.328 -0.6771 1.3651 -1.9685 2156TIP3 OH2 6710 4.064 4.125 1.820 0.3172 0.7076 -0.4409 2156TIP3 H1 6711 3.998 4.124 1.751 -0.6177 1.7341 0.4106 2156TIP3 H2 6712 4.023 4.173 1.892 1.6866 0.6398 0.4154 2157TIP3 OH2 6713 1.995 1.187 1.330 -0.1982 -0.7517 0.1352 2157TIP3 H1 6714 2.042 1.129 1.390 1.8512 0.9273 0.2656 2157TIP3 H2 6715 1.985 1.137 1.249 1.7788 -1.1973 0.1385 2158TIP3 OH2 6716 1.530 0.209 1.794 -0.0761 -0.1275 -0.2123 2158TIP3 H1 6717 1.504 0.202 1.702 0.0292 1.1782 -0.3588 2158TIP3 H2 6718 1.581 0.290 1.799 -4.0964 2.6483 1.8339 2159TIP3 OH2 6719 0.688 1.781 4.453 -0.2562 -0.1345 -0.6690 2159TIP3 H1 6720 0.650 1.831 4.380 1.3064 1.1031 -0.6981 2159TIP3 H2 6721 0.614 1.738 4.494 -1.4417 0.7982 -1.7456 2160TIP3 OH2 6722 4.826 1.937 1.258 0.2673 0.0327 -0.3343 2160TIP3 H1 6723 4.770 1.896 1.323 0.2829 -0.1530 -0.4365 2160TIP3 H2 6724 4.765 1.978 1.197 0.2108 -0.7943 -0.8582 2161TIP3 OH2 6725 2.722 1.825 4.011 0.3194 -0.0036 -0.6370 2161TIP3 H1 6726 2.755 1.855 3.926 1.5553 0.0665 -0.1535 2161TIP3 H2 6727 2.665 1.752 3.990 0.6462 -0.0178 -1.5335 2162TIP3 OH2 6728 3.804 3.847 3.627 0.1430 -0.0045 -0.3106 2162TIP3 H1 6729 3.879 3.847 3.686 -0.3073 1.1651 0.2866 2162TIP3 H2 6730 3.841 3.862 3.541 0.7656 -1.2741 -0.2790 2163TIP3 OH2 6731 4.610 4.406 0.427 -0.4391 0.0946 0.4453 2163TIP3 H1 6732 4.614 4.481 0.368 0.4800 -0.0668 0.2994 2163TIP3 H2 6733 4.523 4.413 0.466 -1.3265 -0.1301 -1.3585 2164TIP3 OH2 6734 0.804 3.316 3.495 -0.4178 -0.3917 -0.0414 2164TIP3 H1 6735 0.748 3.391 3.478 -0.3263 -0.7046 -1.9919 2164TIP3 H2 6736 0.763 3.271 3.569 -1.0686 0.9727 0.4455 2165TIP3 OH2 6737 2.296 0.833 3.820 0.0009 -0.0238 -0.5794 2165TIP3 H1 6738 2.320 0.741 3.811 0.7546 -0.0393 1.1481 2165TIP3 H2 6739 2.305 0.869 3.732 1.8190 -1.1256 -0.8928 2166TIP3 OH2 6740 0.630 2.091 1.899 -0.0236 -0.3186 -0.4968 2166TIP3 H1 6741 0.556 2.074 1.841 -0.2942 -0.8839 0.0035 2166TIP3 H2 6742 0.639 2.186 1.901 -1.2806 -0.2025 0.1234 2167TIP3 OH2 6743 0.733 3.099 1.037 -0.1818 0.2368 -0.0368 2167TIP3 H1 6744 0.822 3.126 1.059 -0.1059 0.1944 -0.2816 2167TIP3 H2 6745 0.684 3.106 1.119 -0.0205 0.5357 0.0348 2168TIP3 OH2 6746 1.463 1.223 1.850 -0.1009 -0.4163 0.0876 2168TIP3 H1 6747 1.555 1.198 1.853 0.8453 2.4496 -1.4740 2168TIP3 H2 6748 1.463 1.312 1.814 -3.4633 -0.1483 0.4174 2169TIP3 OH2 6749 3.567 0.677 4.457 0.5090 0.2548 0.4661 2169TIP3 H1 6750 3.523 0.607 4.505 1.5130 -0.3358 0.5734 2169TIP3 H2 6751 3.660 0.652 4.460 0.6257 0.2532 -1.6458 2170TIP3 OH2 6752 0.490 2.622 1.393 -0.0347 0.0679 -0.3086 2170TIP3 H1 6753 0.532 2.708 1.393 -1.0820 0.5890 -0.3897 2170TIP3 H2 6754 0.426 2.626 1.323 -0.2225 -0.7300 -0.1992 2171TIP3 OH2 6755 2.560 4.061 3.574 -0.4574 0.0951 0.0678 2171TIP3 H1 6756 2.485 4.121 3.568 -0.3459 0.1468 -0.8600 2171TIP3 H2 6757 2.635 4.118 3.592 -0.6960 -0.0052 1.5850 2172TIP3 OH2 6758 2.914 1.818 2.717 0.0261 -0.0309 -0.9412 2172TIP3 H1 6759 2.932 1.738 2.667 0.2362 -0.8938 0.4497 2172TIP3 H2 6760 3.001 1.853 2.738 -0.0672 0.8750 -1.9836 2173TIP3 OH2 6761 4.173 4.602 2.593 -0.5755 0.0012 0.8288 2173TIP3 H1 6762 4.247 4.586 2.651 0.8543 2.3478 -0.2194 2173TIP3 H2 6763 4.127 4.676 2.632 -0.1539 0.9745 -0.4624 2174TIP3 OH2 6764 3.647 2.390 0.575 0.0739 -0.3678 -0.5365 2174TIP3 H1 6765 3.699 2.310 0.589 0.0585 -0.4905 -1.1314 2174TIP3 H2 6766 3.583 2.364 0.509 -1.1257 -0.3799 0.5974 2175TIP3 OH2 6767 1.151 2.162 3.994 -0.1163 -0.8668 -0.0196 2175TIP3 H1 6768 1.243 2.187 4.008 -0.1238 -2.2322 3.5494 2175TIP3 H2 6769 1.156 2.071 3.967 -0.4164 -0.7297 -0.5358 2176TIP3 OH2 6770 3.798 4.297 3.991 0.2575 0.1251 0.7482 2176TIP3 H1 6771 3.728 4.331 3.935 -0.2828 0.7555 1.7876 2176TIP3 H2 6772 3.831 4.220 3.944 0.1292 0.8940 -0.6567 2177TIP3 OH2 6773 3.401 0.748 3.561 -0.1240 0.6033 0.4549 2177TIP3 H1 6774 3.441 0.730 3.646 -0.3219 -2.0709 0.0633 2177TIP3 H2 6775 3.307 0.733 3.575 -0.1500 0.0580 -0.2529 2178TIP3 OH2 6776 3.674 3.483 1.924 0.0489 0.1266 -0.1672 2178TIP3 H1 6777 3.658 3.484 1.829 -0.9199 0.0659 -0.0090 2178TIP3 H2 6778 3.766 3.506 1.932 -0.1017 1.1104 -1.0752 2179TIP3 OH2 6779 2.368 2.270 4.052 0.3045 -0.2374 -0.5802 2179TIP3 H1 6780 2.408 2.275 3.965 -0.0943 2.0247 -0.7083 2179TIP3 H2 6781 2.396 2.351 4.095 -0.0751 -0.9993 1.1523 2180TIP3 OH2 6782 2.447 3.987 1.025 -0.4540 0.2661 -0.4230 2180TIP3 H1 6783 2.418 4.031 1.106 -0.2850 0.8306 -0.6623 2180TIP3 H2 6784 2.528 4.032 1.002 0.2379 -0.8301 -0.1538 2181TIP3 OH2 6785 0.655 2.049 2.403 0.3054 -0.6299 0.4919 2181TIP3 H1 6786 0.698 2.128 2.436 1.4312 -1.2662 0.6400 2181TIP3 H2 6787 0.691 2.037 2.315 -2.6019 0.9984 -1.0738 2182TIP3 OH2 6788 4.457 1.167 4.348 -0.4536 -0.4073 0.8487 2182TIP3 H1 6789 4.406 1.136 4.273 1.4724 -0.3510 -0.5838 2182TIP3 H2 6790 4.486 1.086 4.391 0.2264 -0.5216 0.2106 2183TIP3 OH2 6791 1.818 4.624 3.916 0.1464 0.3565 0.0869 2183TIP3 H1 6792 1.826 4.559 3.846 -0.4008 0.8207 -0.4146 2183TIP3 H2 6793 1.738 4.671 3.896 -0.1404 0.3510 1.1580 2184TIP3 OH2 6794 1.095 2.518 0.567 -0.5420 -0.0656 0.8377 2184TIP3 H1 6795 1.052 2.448 0.615 -0.7838 -1.1421 -0.8823 2184TIP3 H2 6796 1.173 2.539 0.619 1.4075 -3.9378 -0.1830 2185TIP3 OH2 6797 4.778 1.478 3.444 0.6073 -0.4053 -0.3899 2185TIP3 H1 6798 0.023 1.517 3.420 -0.3465 0.5691 -2.3996 2185TIP3 H2 6799 4.745 1.533 3.516 1.3279 -0.3387 -0.1016 2186TIP3 OH2 6800 0.300 4.132 1.490 0.3823 0.5064 -0.0587 2186TIP3 H1 6801 0.363 4.203 1.503 1.6413 -0.6823 0.7750 2186TIP3 H2 6802 0.225 4.156 1.545 0.3470 1.6603 -0.5892 2187TIP3 OH2 6803 0.248 1.227 4.269 -0.6011 -0.0302 -0.2182 2187TIP3 H1 6804 0.308 1.296 4.241 -1.5039 0.7131 -0.3361 2187TIP3 H2 6805 0.169 1.273 4.296 -0.9471 -0.9706 0.4128 2188TIP3 OH2 6806 1.318 0.573 1.342 0.4568 -0.2757 0.1085 2188TIP3 H1 6807 1.283 0.484 1.355 1.4760 -0.8113 -0.6725 2188TIP3 H2 6808 1.369 0.590 1.421 -0.5383 0.0185 0.7004 2189TIP3 OH2 6809 1.103 0.836 0.305 0.3760 -0.3245 0.1332 2189TIP3 H1 6810 1.011 0.854 0.324 0.0431 -1.2457 -0.5243 2189TIP3 H2 6811 1.131 0.910 0.251 0.3430 0.5133 1.2350 2190TIP3 OH2 6812 4.361 0.338 3.307 -0.0171 -0.1925 -1.0081 2190TIP3 H1 6813 4.437 0.315 3.254 -1.0469 -1.1446 -2.1172 2190TIP3 H2 6814 4.333 0.256 3.346 -2.1747 -0.4546 -2.9157 2191TIP3 OH2 6815 4.050 0.898 0.407 0.5480 -0.5683 -0.1328 2191TIP3 H1 6816 4.122 0.881 0.468 0.4787 0.1749 0.1611 2191TIP3 H2 6817 4.084 0.869 0.322 1.4487 0.3841 -0.1112 2192TIP3 OH2 6818 3.805 0.815 3.299 -0.1195 0.1688 -0.0337 2192TIP3 H1 6819 3.813 0.910 3.306 -0.2066 0.0253 4.0546 2192TIP3 H2 6820 3.739 0.802 3.231 -0.0206 2.9845 -0.8077 2193TIP3 OH2 6821 4.347 0.526 0.548 -0.2970 0.4977 0.4738 2193TIP3 H1 6822 4.375 0.436 0.566 -0.6448 -0.4685 -3.1516 2193TIP3 H2 6823 4.263 0.534 0.594 0.1019 -0.7083 1.4986 2194TIP3 OH2 6824 2.543 3.732 2.877 -0.2601 -0.2743 0.1433 2194TIP3 H1 6825 2.622 3.730 2.823 0.0473 -2.9768 0.5567 2194TIP3 H2 6826 2.497 3.812 2.850 1.1286 -0.2035 -2.2643 2195TIP3 OH2 6827 1.842 4.266 4.035 0.8748 0.5283 -0.4993 2195TIP3 H1 6828 1.865 4.342 4.088 -1.1518 0.4234 0.6254 2195TIP3 H2 6829 1.902 4.270 3.960 3.1474 1.2403 1.2601 2196TIP3 OH2 6830 3.616 4.461 2.383 0.2070 0.0007 -0.0061 2196TIP3 H1 6831 3.521 4.466 2.393 0.1985 -0.2977 0.0880 2196TIP3 H2 6832 3.648 4.546 2.411 0.0130 -0.0924 0.5039 2197TIP3 OH2 6833 2.625 0.862 2.521 -0.1652 0.8772 -0.5234 2197TIP3 H1 6834 2.567 0.819 2.584 0.9256 -0.7316 -0.5447 2197TIP3 H2 6835 2.663 0.936 2.569 0.2533 -0.0142 0.5575 2198TIP3 OH2 6836 3.862 4.052 3.910 0.0519 -0.6567 -0.1019 2198TIP3 H1 6837 3.782 4.059 3.857 0.1151 1.0364 0.0031 2198TIP3 H2 6838 3.863 3.960 3.937 -1.0894 -1.0653 -1.3011 2199TIP3 OH2 6839 4.432 2.734 2.515 -0.2782 -0.2141 -0.0256 2199TIP3 H1 6840 4.476 2.815 2.541 -1.5563 -0.0938 1.8865 2199TIP3 H2 6841 4.357 2.727 2.573 -0.0166 -2.9626 0.0974 2200TIP3 OH2 6842 3.135 2.558 1.806 0.6580 -0.3555 -0.1468 2200TIP3 H1 6843 3.179 2.642 1.792 0.7392 -0.0102 1.9346 2200TIP3 H2 6844 3.115 2.556 1.899 1.2805 -2.9520 0.0237 2201TIP3 OH2 6845 1.532 0.498 2.136 -0.1325 0.3863 0.4339 2201TIP3 H1 6846 1.509 0.564 2.072 1.6382 0.4344 -0.1966 2201TIP3 H2 6847 1.612 0.530 2.177 0.8728 -1.4178 -0.0062 2202TIP3 OH2 6848 3.458 4.678 0.683 0.2535 0.1598 0.3502 2202TIP3 H1 6849 3.430 4.757 0.637 0.1524 -0.8207 -1.3517 2202TIP3 H2 6850 3.543 4.702 0.722 1.1435 0.5799 -1.7181 2203TIP3 OH2 6851 1.500 0.894 2.570 -0.0496 0.1493 0.2153 2203TIP3 H1 6852 1.532 0.916 2.483 -1.4651 2.0836 0.1134 2203TIP3 H2 6853 1.570 0.924 2.629 -0.1479 1.1475 -0.1549 2204TIP3 OH2 6854 1.648 3.476 4.251 0.5121 -0.1311 0.0228 2204TIP3 H1 6855 1.682 3.532 4.320 -1.0045 -0.6278 1.2314 2204TIP3 H2 6856 1.553 3.486 4.256 0.3597 0.2460 -2.3914 2205TIP3 OH2 6857 3.536 3.156 1.250 -0.0697 0.2171 0.1073 2205TIP3 H1 6858 3.461 3.179 1.195 -1.0459 0.4136 1.4666 2205TIP3 H2 6859 3.506 3.173 1.340 1.9214 1.2440 0.6450 2206TIP3 OH2 6860 4.414 2.969 4.128 0.0435 0.3549 0.2569 2206TIP3 H1 6861 4.505 2.942 4.114 -0.3081 -0.5271 -0.3987 2206TIP3 H2 6862 4.374 2.965 4.042 -0.4171 1.5862 0.3849 2207TIP3 OH2 6863 1.298 1.293 4.235 0.5163 -0.1639 -0.0665 2207TIP3 H1 6864 1.208 1.287 4.268 -0.1382 -0.0919 -1.7579 2207TIP3 H2 6865 1.345 1.226 4.285 -0.7269 -0.9831 0.0649 2208TIP3 OH2 6866 1.712 1.478 0.521 -0.1678 -0.0084 -0.2425 2208TIP3 H1 6867 1.673 1.420 0.455 2.4776 0.6520 -2.5740 2208TIP3 H2 6868 1.709 1.565 0.481 1.1629 0.4651 0.6286 2209TIP3 OH2 6869 3.357 2.679 0.596 -0.0715 -0.0121 -0.3805 2209TIP3 H1 6870 3.334 2.616 0.665 0.8315 0.4941 0.4154 2209TIP3 H2 6871 3.425 2.733 0.636 1.1346 -0.2863 -2.0019 2210TIP3 OH2 6872 3.674 4.295 0.762 -0.1999 0.3100 0.0107 2210TIP3 H1 6873 3.700 4.247 0.683 -0.7189 -1.6406 0.9684 2210TIP3 H2 6874 3.744 4.359 0.774 -0.6909 1.5255 -2.6555 2211TIP3 OH2 6875 3.813 2.435 4.582 0.1889 0.2196 0.3026 2211TIP3 H1 6876 3.882 2.372 4.606 0.1521 -0.3028 -0.8522 2211TIP3 H2 6877 3.791 2.479 4.663 -0.3482 -1.8225 1.3452 2212TIP3 OH2 6878 0.723 3.296 2.744 -0.4132 0.5464 0.9241 2212TIP3 H1 6879 0.765 3.300 2.830 0.0746 -1.2645 0.8120 2212TIP3 H2 6880 0.666 3.218 2.748 0.3274 -0.1267 -0.6695 2213TIP3 OH2 6881 4.254 1.748 1.160 0.0113 -0.4938 -0.3971 2213TIP3 H1 6882 4.244 1.711 1.073 1.1985 -0.7111 -0.4582 2213TIP3 H2 6883 4.339 1.716 1.190 1.2518 2.3179 -0.5656 2214TIP3 OH2 6884 0.992 0.110 2.823 -0.1653 0.1980 -0.1885 2214TIP3 H1 6885 1.016 0.201 2.841 1.8372 -0.0065 -1.4436 2214TIP3 H2 6886 1.019 0.062 2.901 -2.9555 0.8583 1.2749 2215TIP3 OH2 6887 3.995 3.544 2.952 0.5617 0.3265 -0.0816 2215TIP3 H1 6888 3.989 3.617 3.014 -0.0380 -0.9770 1.4628 2215TIP3 H2 6889 3.927 3.562 2.887 -0.2701 0.6345 0.8552 2216TIP3 OH2 6890 1.081 0.359 2.938 -0.2759 -0.1625 0.4844 2216TIP3 H1 6891 1.166 0.386 2.904 -1.4515 2.3989 -0.6554 2216TIP3 H2 6892 1.101 0.312 3.019 2.1771 0.6879 0.4420 2217TIP3 OH2 6893 3.019 4.321 0.095 0.1641 -0.5781 0.0495 2217TIP3 H1 6894 2.980 4.401 0.061 1.0639 -0.5005 -0.8523 2217TIP3 H2 6895 3.108 4.320 0.059 1.4637 -0.1474 2.9993 2218TIP3 OH2 6896 1.775 0.419 2.502 -0.0401 -0.1359 0.3561 2218TIP3 H1 6897 1.688 0.385 2.482 -0.8007 1.4428 0.8092 2218TIP3 H2 6898 1.765 0.514 2.498 1.7187 0.0748 0.2210 2219TIP3 OH2 6899 3.243 1.699 2.533 -0.1365 -0.0549 0.7106 2219TIP3 H1 6900 3.210 1.630 2.476 -0.7068 1.1535 -0.4733 2219TIP3 H2 6901 3.237 1.662 2.621 -2.5241 -0.7223 0.3300 2220TIP3 OH2 6902 2.868 3.608 3.504 0.0854 -0.5347 -0.2540 2220TIP3 H1 6903 2.858 3.675 3.571 -0.3050 -0.8897 0.0535 2220TIP3 H2 6904 2.961 3.608 3.483 0.2437 -0.5488 0.4316 2221TIP3 OH2 6905 4.698 1.524 0.438 -0.2549 -0.0527 0.5882 2221TIP3 H1 6906 4.725 1.615 0.427 -0.7488 -0.0117 -0.3253 2221TIP3 H2 6907 4.766 1.486 0.494 1.5652 0.1099 -1.3940 2222TIP3 OH2 6908 2.514 2.569 0.273 0.0316 0.3862 0.5477 2222TIP3 H1 6909 2.576 2.582 0.345 -0.9350 -0.8522 1.6628 2222TIP3 H2 6910 2.443 2.630 0.292 0.2559 0.7998 0.0596 2223TIP3 OH2 6911 1.624 3.463 2.052 0.2587 0.2925 -0.6849 2223TIP3 H1 6912 1.673 3.496 1.977 0.7012 -1.0187 -1.0046 2223TIP3 H2 6913 1.667 3.380 2.074 -0.8538 -0.1209 0.0038 2224TIP3 OH2 6914 1.339 1.937 3.495 -0.0687 -0.3975 -0.1501 2224TIP3 H1 6915 1.267 1.988 3.457 0.9776 1.6954 0.5162 2224TIP3 H2 6916 1.408 1.941 3.429 -0.6180 -2.7021 -0.9434 2225TIP3 OH2 6917 1.628 0.123 3.489 0.3812 -0.5333 0.4816 2225TIP3 H1 6918 1.597 0.033 3.502 0.6135 -0.8517 -0.9152 2225TIP3 H2 6919 1.673 0.120 3.404 1.2320 0.6920 0.8593 2226TIP3 OH2 6920 2.183 4.742 3.566 -0.1152 -0.1162 -0.2603 2226TIP3 H1 6921 2.207 4.751 3.474 0.7907 3.1559 0.1459 2226TIP3 H2 6922 2.087 4.746 3.566 -0.1592 -0.9735 -1.1014 2227TIP3 OH2 6923 1.767 0.809 1.260 0.0885 -0.0358 -0.1172 2227TIP3 H1 6924 1.852 0.839 1.227 0.5516 -1.7043 -0.5152 2227TIP3 H2 6925 1.771 0.714 1.255 -1.0674 -0.2403 1.7217 2228TIP3 OH2 6926 0.793 3.777 3.640 -0.5782 -0.4633 0.6523 2228TIP3 H1 6927 0.878 3.805 3.607 -0.9407 -0.2394 -0.1038 2228TIP3 H2 6928 0.812 3.736 3.725 -0.0404 2.3150 1.9943 2229TIP3 OH2 6929 3.596 2.872 3.452 0.3200 0.3177 0.4516 2229TIP3 H1 6930 3.567 2.962 3.436 3.0439 1.3137 0.5291 2229TIP3 H2 6931 3.595 2.862 3.547 -1.4975 -0.3411 0.3965 2230TIP3 OH2 6932 2.631 4.147 2.492 -0.1400 0.5799 -0.4676 2230TIP3 H1 6933 2.648 4.091 2.568 -2.1166 -0.4008 -0.6680 2230TIP3 H2 6934 2.706 4.133 2.434 0.3453 -0.3639 0.3629 2231TIP3 OH2 6935 1.179 1.655 1.643 0.1168 -0.3124 0.3027 2231TIP3 H1 6936 1.243 1.646 1.573 -0.2672 -0.3157 -0.0515 2231TIP3 H2 6937 1.099 1.614 1.609 -0.4783 0.8825 0.1970 2232TIP3 OH2 6938 2.247 0.926 2.379 -0.0327 -0.9377 -0.3278 2232TIP3 H1 6939 2.282 1.007 2.413 -0.6563 -1.8466 2.7593 2232TIP3 H2 6940 2.302 0.906 2.303 1.9669 0.8674 0.5499 2233TIP3 OH2 6941 1.454 0.085 4.251 0.5470 -0.4752 0.0395 2233TIP3 H1 6942 1.380 0.122 4.300 0.4861 0.0596 -0.4445 2233TIP3 H2 6943 1.518 0.155 4.248 1.0065 -0.8779 0.2973 2234TIP3 OH2 6944 4.560 4.837 2.579 0.0192 -0.3368 0.7467 2234TIP3 H1 6945 4.499 4.764 2.569 0.1778 -0.3515 -0.2776 2234TIP3 H2 6946 4.580 0.025 2.489 2.3636 -1.0474 0.9913 2235TIP3 OH2 6947 1.883 3.101 1.946 0.5248 0.3035 -0.0943 2235TIP3 H1 6948 1.800 3.068 1.910 0.8323 -0.3548 -0.2074 2235TIP3 H2 6949 1.951 3.057 1.894 0.9869 -0.7840 1.3793 2236TIP3 OH2 6950 1.959 0.308 4.346 -0.7311 0.2422 -0.7635 2236TIP3 H1 6951 1.870 0.304 4.381 -0.5515 3.1744 0.3669 2236TIP3 H2 6952 1.948 0.331 4.254 -1.2036 1.7777 -0.3596 2237TIP3 OH2 6953 0.147 4.700 2.951 -0.1901 0.2126 0.6330 2237TIP3 H1 6954 0.132 4.794 2.963 1.3980 0.7303 -0.9872 2237TIP3 H2 6955 0.181 4.693 2.862 4.3764 -1.2642 2.2427 2238TIP3 OH2 6956 3.203 1.186 3.738 -0.4882 -0.9121 0.1582 2238TIP3 H1 6957 3.137 1.118 3.732 -1.2975 -0.1261 -0.0783 2238TIP3 H2 6958 3.242 1.175 3.825 -1.4538 -0.9197 0.5966 2239TIP3 OH2 6959 4.498 1.362 1.043 0.2403 -0.7166 0.0734 2239TIP3 H1 6960 4.462 1.291 1.095 -0.6692 -1.7919 -1.9012 2239TIP3 H2 6961 4.567 1.320 0.990 1.5432 0.4475 0.7713 2240TIP3 OH2 6962 2.362 1.427 0.138 0.0892 0.2871 0.3510 2240TIP3 H1 6963 2.425 1.499 0.127 3.2303 -2.4152 -1.2271 2240TIP3 H2 6964 2.359 1.386 0.052 -1.2620 -1.7109 1.2946 2241TIP3 OH2 6965 2.026 1.038 3.825 -0.6218 -0.6035 0.4091 2241TIP3 H1 6966 2.056 1.124 3.796 0.2463 -1.3605 -1.0700 2241TIP3 H2 6967 1.960 1.057 3.892 -2.2153 1.3047 -1.5105 2242TIP3 OH2 6968 0.127 4.227 0.328 -0.1308 -0.2840 -0.3010 2242TIP3 H1 6969 0.159 4.152 0.377 -0.5432 0.4631 1.1979 2242TIP3 H2 6970 0.193 4.295 0.341 -0.8359 0.3155 0.3176 2243TIP3 OH2 6971 0.606 0.694 0.340 0.4048 0.2099 0.6902 2243TIP3 H1 6972 0.538 0.666 0.280 0.4279 0.3185 0.6137 2243TIP3 H2 6973 0.597 0.789 0.344 1.1762 0.3229 -0.0749 2244TIP3 OH2 6974 2.917 4.594 0.362 -0.2660 -0.5920 -0.3788 2244TIP3 H1 6975 2.998 4.551 0.388 -0.1114 -0.4297 -0.5787 2244TIP3 H2 6976 2.864 4.525 0.322 0.2362 -0.4812 -1.2734 2245TIP3 OH2 6977 4.059 1.334 0.668 -0.1863 0.4022 -0.1354 2245TIP3 H1 6978 4.142 1.287 0.675 -0.8639 -1.3108 -2.5729 2245TIP3 H2 6979 4.072 1.396 0.596 -1.3727 -0.8108 -1.4518 2246TIP3 OH2 6980 2.697 3.106 0.711 -0.5713 -0.4568 0.3429 2246TIP3 H1 6981 2.740 3.022 0.698 0.6577 -0.1480 2.0407 2246TIP3 H2 6982 2.692 3.144 0.624 4.5000 0.3219 0.1121 2247TIP3 OH2 6983 3.555 4.474 4.369 -0.5677 -0.2894 0.5549 2247TIP3 H1 6984 3.591 4.532 4.303 -0.3232 -0.1357 0.8194 2247TIP3 H2 6985 3.598 4.501 4.451 -1.5876 0.1693 0.9543 2248TIP3 OH2 6986 1.173 2.237 0.475 0.1975 -0.5887 -0.2094 2248TIP3 H1 6987 1.228 2.170 0.433 -0.1130 1.4272 -4.4039 2248TIP3 H2 6988 1.232 2.284 0.533 1.2097 -2.3662 0.2828 2249TIP3 OH2 6989 0.406 0.878 3.987 0.3915 -0.0312 -0.1640 2249TIP3 H1 6990 0.497 0.850 3.990 0.0198 -1.2350 0.2430 2249TIP3 H2 6991 0.410 0.971 3.961 1.7160 -0.0714 -0.1409 2250TIP3 OH2 6992 3.701 2.851 0.437 0.2994 0.3319 -0.0533 2250TIP3 H1 6993 3.775 2.871 0.495 1.5828 1.3459 -1.9478 2250TIP3 H2 6994 3.726 2.771 0.393 -0.8049 -0.5965 0.9162 2251TIP3 OH2 6995 0.289 1.237 2.534 -0.1530 -0.2038 0.0792 2251TIP3 H1 6996 0.226 1.183 2.581 0.4969 -0.1176 1.0656 2251TIP3 H2 6997 0.374 1.213 2.571 0.1211 1.6974 0.7655 2252TIP3 OH2 6998 4.644 4.360 3.274 -0.1501 0.4706 -0.5850 2252TIP3 H1 6999 4.685 4.432 3.322 1.6230 -0.4882 -0.6038 2252TIP3 H2 7000 4.647 4.388 3.182 -0.5874 0.8829 -0.4823 2253TIP3 OH2 7001 0.004 1.088 1.146 0.7966 -0.3356 -0.5424 2253TIP3 H1 7002 0.073 1.093 1.212 -0.3448 -2.5663 0.9531 2253TIP3 H2 7003 0.011 1.000 1.110 -1.2420 -0.6617 -0.2935 2254TIP3 OH2 7004 1.468 0.036 0.215 0.1959 0.2920 0.7113 2254TIP3 H1 7005 1.396 4.819 0.185 -0.6721 1.6256 0.1917 2254TIP3 H2 7006 1.537 0.023 0.150 -0.7967 1.3811 -0.6280 2255TIP3 OH2 7007 3.730 2.392 1.753 -0.7623 -0.2111 0.0738 2255TIP3 H1 7008 3.673 2.395 1.676 -0.7799 -0.5690 0.0702 2255TIP3 H2 7009 3.816 2.370 1.718 -0.4663 0.9922 -0.0002 2256TIP3 OH2 7010 3.925 1.148 4.672 0.3753 0.5183 0.4758 2256TIP3 H1 7011 3.856 1.213 4.659 0.5446 0.9416 1.5903 2256TIP3 H2 7012 3.916 1.122 4.763 -0.6943 -2.1819 -0.2986 2257TIP3 OH2 7013 0.750 3.918 2.287 -0.5932 -0.7435 0.1836 2257TIP3 H1 7014 0.689 3.990 2.302 -0.9051 -0.6185 -1.5279 2257TIP3 H2 7015 0.829 3.959 2.252 -0.4969 -1.1459 -0.0897 2258TIP3 OH2 7016 0.881 0.429 2.432 0.2699 0.0854 0.7842 2258TIP3 H1 7017 0.859 0.521 2.421 0.2461 -0.0242 -0.1457 2258TIP3 H2 7018 0.976 0.426 2.418 0.2414 -0.0602 0.6261 2259TIP3 OH2 7019 2.775 3.185 3.332 -0.0004 0.6200 -0.2365 2259TIP3 H1 7020 2.798 3.261 3.386 0.2140 2.6650 -2.9848 2259TIP3 H2 7021 2.692 3.210 3.291 -0.7744 -1.3766 -0.0075 2260TIP3 OH2 7022 4.408 3.402 0.121 0.1055 0.0555 0.1103 2260TIP3 H1 7023 4.433 3.339 0.189 -0.6553 1.9997 2.3749 2260TIP3 H2 7024 4.315 3.386 0.106 0.0200 0.3059 0.3514 2261TIP3 OH2 7025 2.957 2.008 0.087 -0.0201 -0.0286 0.6889 2261TIP3 H1 7026 2.932 2.020 0.178 0.1352 0.9990 0.6103 2261TIP3 H2 7027 2.874 1.996 0.041 -0.1990 0.7237 0.7980 2262TIP3 OH2 7028 1.699 3.697 0.276 -0.0913 -0.3065 0.1328 2262TIP3 H1 7029 1.709 3.778 0.226 1.7159 -0.6821 -0.1644 2262TIP3 H2 7030 1.787 3.677 0.308 -1.0917 -0.2481 3.2720 2263TIP3 OH2 7031 0.656 0.400 4.673 -0.2466 0.2623 0.0421 2263TIP3 H1 7032 0.565 0.419 4.696 0.1026 1.4945 0.5101 2263TIP3 H2 7033 0.676 0.461 4.602 -0.0691 -0.6835 -0.7367 2264TIP3 OH2 7034 2.204 4.369 3.022 -0.3550 -0.1353 -0.8143 2264TIP3 H1 7035 2.169 4.458 3.025 0.0071 0.0058 -0.7343 2264TIP3 H2 7036 2.166 4.325 3.098 1.3724 0.6691 0.5639 2265TIP3 OH2 7037 0.296 2.047 4.670 -0.2473 -0.3139 0.0044 2265TIP3 H1 7038 0.248 2.021 4.592 -0.1657 -0.5168 0.0218 2265TIP3 H2 7039 0.233 2.098 4.721 0.3881 2.0172 -1.3578 2266TIP3 OH2 7040 2.735 2.551 4.553 0.8915 -0.1452 0.0283 2266TIP3 H1 7041 2.805 2.496 4.518 0.4814 -0.3435 -0.4943 2266TIP3 H2 7042 2.655 2.515 4.514 0.5295 0.2588 0.3935 2267TIP3 OH2 7043 2.953 2.602 4.030 0.5704 0.2974 0.3239 2267TIP3 H1 7044 2.991 2.634 3.948 0.7665 0.4187 0.4585 2267TIP3 H2 7045 2.998 2.518 4.045 -1.0105 -0.8078 -0.8035 2268TIP3 OH2 7046 4.287 1.183 0.657 0.1118 0.1412 -0.1145 2268TIP3 H1 7047 4.253 1.169 0.569 -0.2707 1.7277 -0.2576 2268TIP3 H2 7048 4.380 1.204 0.644 -0.1335 1.2418 -0.2619 2269TIP3 OH2 7049 3.979 3.573 2.607 -0.3213 0.0877 0.1935 2269TIP3 H1 7050 3.902 3.597 2.659 0.3517 1.5433 0.5780 2269TIP3 H2 7051 3.967 3.616 2.523 -0.6164 -0.9107 -0.2919 2270TIP3 OH2 7052 1.759 3.177 3.918 -0.1389 -0.4024 -0.0816 2270TIP3 H1 7053 1.703 3.251 3.944 0.7258 0.6136 -1.0002 2270TIP3 H2 7054 1.836 3.218 3.879 1.5426 -1.7327 1.6439 2271TIP3 OH2 7055 4.766 4.801 0.926 -0.1169 0.2914 0.6397 2271TIP3 H1 7056 4.835 4.815 0.991 0.9079 -1.3191 -0.0363 2271TIP3 H2 7057 4.710 4.734 0.964 -0.9300 1.0852 0.8746 2272TIP3 OH2 7058 4.206 3.644 0.571 -0.0003 -0.7122 0.2459 2272TIP3 H1 7059 4.167 3.632 0.658 1.7625 -2.5252 0.8783 2272TIP3 H2 7060 4.192 3.560 0.527 -1.0946 0.2571 -1.3829 2273TIP3 OH2 7061 4.110 3.782 2.717 -0.3071 0.0922 -0.1430 2273TIP3 H1 7062 4.068 3.700 2.690 0.0703 -0.5417 1.1167 2273TIP3 H2 7063 4.038 3.845 2.720 -1.1032 -0.8317 1.3859 2274TIP3 OH2 7064 3.972 3.785 3.094 -0.0225 0.2978 -0.0059 2274TIP3 H1 7065 3.965 3.821 3.183 1.0203 -0.0486 0.2347 2274TIP3 H2 7066 3.935 3.853 3.038 1.6908 1.7024 0.4521 2275TIP3 OH2 7067 1.545 0.763 2.274 0.2495 0.2944 -0.3503 2275TIP3 H1 7068 1.503 0.772 2.188 0.2840 -0.5763 -0.4764 2275TIP3 H2 7069 1.637 0.745 2.253 0.1725 -0.3676 -0.1553 2276TIP3 OH2 7070 2.124 0.106 4.424 -0.3752 -0.5305 0.6267 2276TIP3 H1 7071 2.080 0.180 4.382 -0.5601 -0.9524 0.0616 2276TIP3 H2 7072 2.131 0.131 4.516 1.3179 1.0152 0.1175 2277TIP3 OH2 7073 0.984 1.763 4.751 -0.2815 0.9224 0.0166 2277TIP3 H1 7074 1.074 1.741 4.727 -0.6159 1.2961 -1.7740 2277TIP3 H2 7075 0.985 1.857 4.766 -0.0667 0.6862 1.6932 2278TIP3 OH2 7076 0.853 0.296 0.004 0.2041 -0.6995 -0.3165 2278TIP3 H1 7077 0.906 0.374 0.021 0.3241 -0.4224 -1.7841 2278TIP3 H2 7078 0.773 0.330 4.803 -0.2138 -1.2565 0.0417 2279TIP3 OH2 7079 2.478 1.372 2.607 0.4468 0.5195 -0.1620 2279TIP3 H1 7080 2.385 1.393 2.593 0.7544 1.9550 -0.2262 2279TIP3 H2 7081 2.508 1.336 2.524 0.1098 0.6833 -0.3553 2280TIP3 OH2 7082 1.991 3.364 3.178 -0.1804 -0.6141 -0.2451 2280TIP3 H1 7083 2.053 3.376 3.250 -1.1471 0.2940 0.4859 2280TIP3 H2 7084 2.012 3.279 3.141 0.0375 -1.3247 1.4379 2281TIP3 OH2 7085 2.809 2.298 0.751 0.1957 0.0327 -0.0147 2281TIP3 H1 7086 2.792 2.271 0.661 1.2184 -0.7914 0.0174 2281TIP3 H2 7087 2.730 2.276 0.799 -1.2564 2.5113 -1.0970 2282TIP3 OH2 7088 0.932 3.946 4.415 -0.1076 0.1028 -0.3251 2282TIP3 H1 7089 0.991 4.006 4.370 -0.3546 0.4984 -0.1268 2282TIP3 H2 7090 0.883 3.903 4.345 0.2348 -0.0443 -0.4780 2283TIP3 OH2 7091 0.132 3.959 3.708 -0.1365 -0.3685 -0.2439 2283TIP3 H1 7092 0.103 4.038 3.754 -1.5599 -1.2340 0.4128 2283TIP3 H2 7093 0.178 3.992 3.631 -0.2223 1.1022 0.3060 2284TIP3 OH2 7094 1.630 0.602 0.438 0.2976 -0.1069 0.2618 2284TIP3 H1 7095 1.698 0.632 0.499 -0.0335 0.9271 0.1472 2284TIP3 H2 7096 1.555 0.581 0.495 0.6339 -1.0659 0.3710 2285TIP3 OH2 7097 4.687 3.759 3.579 -0.0233 -0.3971 -0.1975 2285TIP3 H1 7098 4.753 3.807 3.629 0.2666 -1.0764 0.0989 2285TIP3 H2 7099 4.693 3.669 3.613 -1.0577 -0.4853 -0.2061 2286TIP3 OH2 7100 1.048 3.651 3.003 0.5230 0.0037 -0.4667 2286TIP3 H1 7101 1.099 3.634 3.083 -0.9017 0.8967 0.6823 2286TIP3 H2 7102 1.016 3.565 2.976 3.9342 -0.9153 -2.2568 2287TIP3 OH2 7103 3.585 2.427 1.977 -0.2430 -0.2207 0.3216 2287TIP3 H1 7104 3.612 2.508 1.935 -0.6282 0.3738 1.1964 2287TIP3 H2 7105 3.614 2.358 1.917 0.1535 0.5520 -0.3932 2288TIP3 OH2 7106 0.379 2.300 0.166 0.1238 -1.1727 0.6967 2288TIP3 H1 7107 0.460 2.297 0.216 0.2885 -1.8552 0.4072 2288TIP3 H2 7108 0.351 2.208 0.160 0.1083 -1.1054 -0.4458 2289TIP3 OH2 7109 3.947 3.170 0.141 0.6702 0.3887 0.4074 2289TIP3 H1 7110 3.922 3.150 0.231 2.1307 -1.8734 0.3889 2289TIP3 H2 7111 3.941 3.085 0.096 -2.4607 1.8312 -2.3118 2290TIP3 OH2 7112 3.130 3.167 0.357 0.0435 -0.2923 -0.1999 2290TIP3 H1 7113 3.182 3.207 0.288 -1.4412 -1.8236 -2.3520 2290TIP3 H2 7114 3.095 3.087 0.318 -0.3637 -1.6014 2.5685 2291TIP3 OH2 7115 4.215 2.144 3.170 0.0536 0.3234 -0.0400 2291TIP3 H1 7116 4.190 2.081 3.103 0.3085 0.2590 -0.0753 2291TIP3 H2 7117 4.245 2.091 3.244 -2.0507 0.3283 0.8820 2292TIP3 OH2 7118 3.378 1.932 2.418 0.2042 0.0668 -0.0113 2292TIP3 H1 7119 3.336 1.872 2.480 0.6557 -0.0682 0.1697 2292TIP3 H2 7120 3.436 1.985 2.472 1.0603 -0.4570 -0.3858 2293TIP3 OH2 7121 0.097 3.001 3.240 0.0356 -0.2650 -1.0072 2293TIP3 H1 7122 0.177 2.972 3.195 0.2829 -0.0122 -0.7365 2293TIP3 H2 7123 0.082 3.089 3.206 0.1554 -0.1194 -0.6832 2294TIP3 OH2 7124 4.629 4.295 2.688 -0.3679 0.0870 0.8082 2294TIP3 H1 7125 4.639 4.386 2.714 0.0901 0.2609 0.0534 2294TIP3 H2 7126 4.654 4.293 2.595 -0.1199 -0.8497 0.8834 2295TIP3 OH2 7127 2.457 1.306 4.310 0.2969 0.4486 -0.2268 2295TIP3 H1 7128 2.389 1.280 4.372 -0.2014 2.0562 -0.0653 2295TIP3 H2 7129 2.530 1.248 4.329 -1.0817 -1.5270 -0.5796 2296TIP3 OH2 7130 1.226 1.593 4.566 -0.2154 0.4959 0.0545 2296TIP3 H1 7131 1.136 1.562 4.554 0.3018 -1.4213 0.7807 2296TIP3 H2 7132 1.255 1.615 4.478 -1.4769 1.4006 -0.1567 2297TIP3 OH2 7133 2.859 2.387 4.822 0.2614 -0.0365 0.0749 2297TIP3 H1 7134 2.821 2.473 4.805 -1.8300 -0.9263 -0.1777 2297TIP3 H2 7135 2.917 2.400 0.058 0.2435 1.6453 -0.1707 2298TIP3 OH2 7136 2.745 0.576 4.816 -0.1953 -0.7724 -0.4438 2298TIP3 H1 7137 2.778 0.579 4.726 -1.3355 -1.8819 -0.9318 2298TIP3 H2 7138 2.650 0.574 4.806 -0.4936 2.0295 0.8971 2299TIP3 OH2 7139 3.303 1.986 4.519 0.1919 0.0070 0.0084 2299TIP3 H1 7140 3.302 1.941 4.435 1.7013 -0.3685 0.1513 2299TIP3 H2 7141 3.309 1.916 4.584 -2.2471 0.2290 0.5451 2300TIP3 OH2 7142 1.007 3.917 3.548 0.7798 -0.6604 0.0643 2300TIP3 H1 7143 0.960 3.998 3.567 1.9880 0.5703 -1.7868 2300TIP3 H2 7144 1.096 3.932 3.581 1.3792 -0.6373 -1.4577 2301TIP3 OH2 7145 2.667 2.244 3.248 0.0095 0.3912 -0.4578 2301TIP3 H1 7146 2.760 2.266 3.240 -0.4728 2.6052 -0.7886 2301TIP3 H2 7147 2.638 2.226 3.159 0.4183 -1.8996 -0.1785 2302TIP3 OH2 7148 2.931 1.521 4.284 -0.1509 -0.5983 -0.4113 2302TIP3 H1 7149 2.915 1.501 4.191 2.0625 -0.1461 -0.9295 2302TIP3 H2 7150 2.939 1.616 4.287 -1.8922 -0.4307 0.5913 2303TIP3 OH2 7151 3.157 1.778 1.543 0.1082 0.0776 0.1029 2303TIP3 H1 7152 3.250 1.764 1.527 0.2133 -0.7678 1.3446 2303TIP3 H2 7153 3.153 1.810 1.633 -0.8201 -0.2004 0.1667 2304TIP3 OH2 7154 0.992 1.790 1.252 -0.1098 -0.1964 0.3013 2304TIP3 H1 7155 0.908 1.763 1.217 1.1390 -1.6275 -1.8048 2304TIP3 H2 7156 1.032 1.843 1.183 0.2906 1.4175 1.7110 2305TIP3 OH2 7157 1.984 3.297 3.804 0.6561 0.3570 -0.1894 2305TIP3 H1 7158 2.017 3.385 3.822 0.8840 0.1540 0.4159 2305TIP3 H2 7159 1.982 3.291 3.708 -0.7180 1.5223 -0.2690 2306TIP3 OH2 7160 4.413 0.765 2.344 -0.0415 0.2431 -0.2113 2306TIP3 H1 7161 4.464 0.813 2.409 0.0227 -1.0966 0.7652 2306TIP3 H2 7162 4.477 0.706 2.303 -0.1093 0.9681 -1.4067 2307TIP3 OH2 7163 0.444 1.737 4.565 -0.1635 -0.2699 0.2083 2307TIP3 H1 7164 0.445 1.783 4.649 1.7577 -0.8818 0.5893 2307TIP3 H2 7165 0.352 1.731 4.541 -0.6772 0.8246 1.7691 2308TIP3 OH2 7166 3.626 1.730 4.421 -0.1153 -0.0813 0.1158 2308TIP3 H1 7167 3.613 1.711 4.514 1.3773 0.1398 0.3957 2308TIP3 H2 7168 3.651 1.647 4.382 -0.5287 -0.1301 -0.0431 2309TIP3 OH2 7169 1.023 4.469 3.972 -0.3046 0.0061 -0.1274 2309TIP3 H1 7170 1.001 4.425 4.054 1.6191 0.2963 0.5868 2309TIP3 H2 7171 0.938 4.485 3.930 -1.1830 -3.7743 -0.1720 2310TIP3 OH2 7172 1.399 3.591 3.498 -0.9350 -0.0902 -0.3357 2310TIP3 H1 7173 1.309 3.559 3.510 -0.3980 -1.2063 0.8928 2310TIP3 H2 7174 1.417 3.577 3.405 -2.5780 1.7165 -1.0199 2311TIP3 OH2 7175 1.675 2.605 1.462 -0.2335 -0.0877 0.1554 2311TIP3 H1 7176 1.600 2.571 1.509 -0.3067 0.4129 0.4143 2311TIP3 H2 7177 1.655 2.590 1.369 -0.8522 0.4280 0.1978 2312TIP3 OH2 7178 1.157 3.445 3.555 0.3165 0.2443 0.0364 2312TIP3 H1 7179 1.183 3.460 3.646 -0.1793 -0.2705 0.2632 2312TIP3 H2 7180 1.076 3.494 3.544 0.7375 0.8851 -0.3408 2313TIP3 OH2 7181 2.867 0.819 4.156 0.0502 0.2938 -0.6963 2313TIP3 H1 7182 2.861 0.777 4.070 -0.0742 2.3335 -1.7507 2313TIP3 H2 7183 2.793 0.880 4.158 1.4895 2.1043 -0.2220 2314TIP3 OH2 7184 3.713 2.244 2.725 -0.0421 -0.4423 0.4469 2314TIP3 H1 7185 3.709 2.333 2.759 0.0953 -0.4299 0.4336 2314TIP3 H2 7186 3.807 2.224 2.722 0.1788 0.5564 -2.4883 2315TIP3 OH2 7187 2.809 4.002 3.374 -0.6218 -0.2060 0.0846 2315TIP3 H1 7188 2.793 3.913 3.344 0.1878 -0.3171 -0.0289 2315TIP3 H2 7189 2.841 3.992 3.464 0.6432 -0.1155 -0.3435 2316TIP3 OH2 7190 1.113 1.827 2.928 0.0107 0.2030 0.7085 2316TIP3 H1 7191 1.124 1.777 3.008 -1.9259 0.5572 1.2541 2316TIP3 H2 7192 1.094 1.916 2.957 0.1665 0.5364 -0.1686 2317TIP3 OH2 7193 3.778 1.121 1.124 0.4599 0.5979 -0.1351 2317TIP3 H1 7194 3.749 1.030 1.119 1.5915 0.2704 -1.5620 2317TIP3 H2 7195 3.700 1.173 1.103 0.1253 -0.1104 -0.6727 2318TIP3 OH2 7196 3.442 4.170 0.583 -0.3530 -0.4748 -0.4626 2318TIP3 H1 7197 3.377 4.183 0.652 1.1113 -0.8581 1.0338 2318TIP3 H2 7198 3.478 4.258 0.567 -0.4756 -0.4342 -0.5127 2319TIP3 OH2 7199 0.644 4.166 4.759 0.3536 -0.7964 0.5516 2319TIP3 H1 7200 0.556 4.165 4.796 -1.2292 1.1682 -2.7038 2319TIP3 H2 7201 0.687 4.240 4.803 -0.1993 -0.7088 0.9520 2320TIP3 OH2 7202 3.212 3.883 2.356 -0.1307 0.5179 -0.8367 2320TIP3 H1 7203 3.162 3.865 2.435 1.8556 -0.5985 0.2381 2320TIP3 H2 7204 3.250 3.970 2.370 2.6437 -0.8293 0.9064 2321TIP3 OH2 7205 2.985 1.859 1.369 -0.0320 0.3745 0.1470 2321TIP3 H1 7206 3.054 1.836 1.431 0.8201 3.1296 0.3594 2321TIP3 H2 7207 3.031 1.879 1.288 -0.6301 1.4322 0.0467 2322TIP3 OH2 7208 0.915 2.320 0.978 -0.1135 -0.5997 -0.0558 2322TIP3 H1 7209 0.943 2.253 1.040 0.4941 0.6422 1.0717 2322TIP3 H2 7210 0.926 2.403 1.025 -0.2420 0.3494 -1.6099 2323TIP3 OH2 7211 2.320 4.216 4.741 -0.3113 0.3815 -0.5737 2323TIP3 H1 7212 2.273 4.218 4.658 -0.6094 -2.4196 -0.5463 2323TIP3 H2 7213 2.358 4.129 4.746 1.4813 1.1851 1.3075 2324TIP3 OH2 7214 4.154 3.272 4.095 0.0077 -0.0728 -0.5618 2324TIP3 H1 7215 4.220 3.319 4.045 0.0147 -0.3160 -0.7782 2324TIP3 H2 7216 4.095 3.235 4.029 0.6263 -1.3181 -0.4438 2325TIP3 OH2 7217 3.066 0.085 0.029 0.1169 0.3432 -0.0106 2325TIP3 H1 7218 2.990 0.040 0.066 0.0773 -1.2201 -1.8025 2325TIP3 H2 7219 3.029 0.156 4.815 0.0211 0.7186 0.5536 2326TIP3 OH2 7220 4.103 2.401 0.856 0.5333 0.1194 0.0684 2326TIP3 H1 7221 4.046 2.476 0.877 -1.1028 -1.3083 0.9565 2326TIP3 H2 7222 4.128 2.416 0.765 -2.3325 0.2167 -0.8259 2327TIP3 OH2 7223 0.773 4.608 4.154 -0.0492 -0.1965 0.7072 2327TIP3 H1 7224 0.760 4.678 4.090 0.3006 0.1221 0.9782 2327TIP3 H2 7225 0.752 4.528 4.107 -2.5790 0.2201 0.9800 2328TIP3 OH2 7226 3.199 0.251 2.973 0.6812 -0.3730 -0.1241 2328TIP3 H1 7227 3.226 0.332 3.015 0.5264 0.3500 -1.3625 2328TIP3 H2 7228 3.279 0.217 2.933 0.2646 0.6241 -1.9201 2329TIP3 OH2 7229 2.300 4.210 1.542 0.0670 0.0230 0.2228 2329TIP3 H1 7230 2.244 4.140 1.578 -0.4129 0.6032 0.6265 2329TIP3 H2 7231 2.249 4.290 1.556 -0.2517 0.2582 -1.9439 2330TIP3 OH2 7232 4.679 2.736 2.189 0.0987 -0.4114 -0.4591 2330TIP3 H1 7233 4.611 2.670 2.203 -0.3446 -0.0951 -1.0924 2330TIP3 H2 7234 4.670 2.761 2.097 -0.2745 1.1323 -0.0340 2331TIP3 OH2 7235 3.243 4.197 3.357 0.1470 0.0546 -0.3179 2331TIP3 H1 7236 3.268 4.208 3.449 -2.1613 1.2028 0.2679 2331TIP3 H2 7237 3.203 4.110 3.353 -1.3435 0.6862 0.2245 2332TIP3 OH2 7238 0.600 1.507 0.447 0.4057 -0.0743 0.0329 2332TIP3 H1 7239 0.569 1.532 0.535 1.0980 -2.2756 0.9633 2332TIP3 H2 7240 0.563 1.420 0.433 1.2731 -0.2344 -1.3996 2333TIP3 OH2 7241 0.062 3.979 4.772 -0.4181 -0.2367 0.1449 2333TIP3 H1 7242 4.838 4.024 4.829 0.0371 -0.2511 0.6611 2333TIP3 H2 7243 0.146 4.019 4.793 0.0792 -1.6812 0.9765 2334TIP3 OH2 7244 3.432 2.743 0.933 0.3168 0.6886 -0.4629 2334TIP3 H1 7245 3.465 2.832 0.936 2.1212 0.0492 0.1015 2334TIP3 H2 7246 3.351 2.745 0.983 1.9213 1.4219 2.3248 2335TIP3 OH2 7247 0.756 0.386 3.582 -0.1085 0.1223 0.1686 2335TIP3 H1 7248 0.839 0.359 3.620 -0.3366 -0.2036 0.4410 2335TIP3 H2 7249 0.691 0.369 3.651 -0.6867 -1.4895 -0.7154 2336TIP3 OH2 7250 1.374 3.045 3.851 0.3019 0.6948 0.0667 2336TIP3 H1 7251 1.456 3.058 3.803 -0.0759 0.4841 -0.6322 2336TIP3 H2 7252 1.396 3.071 3.941 1.5658 -0.8209 0.2504 2337TIP3 OH2 7253 2.861 1.937 3.231 -0.4969 -0.3047 -0.1883 2337TIP3 H1 7254 2.787 1.924 3.172 -1.5386 -0.3897 1.0865 2337TIP3 H2 7255 2.868 1.854 3.279 -1.8426 0.8559 2.1404 2338TIP3 OH2 7256 3.261 2.872 0.052 -0.3003 -0.3311 -0.6154 2338TIP3 H1 7257 3.192 2.918 0.005 0.7330 2.5725 0.5142 2338TIP3 H2 7258 3.241 2.885 0.144 0.4073 -1.6690 -0.2345 2339TIP3 OH2 7259 2.204 2.217 3.381 -0.3431 0.2621 0.3079 2339TIP3 H1 7260 2.281 2.163 3.360 0.0238 0.1643 1.8074 2339TIP3 H2 7261 2.148 2.160 3.434 -0.5816 0.9152 0.7763 2340TIP3 OH2 7262 1.479 4.464 4.008 0.0558 -0.4899 -0.2362 2340TIP3 H1 7263 1.411 4.515 4.051 -0.0485 -0.7782 -0.0528 2340TIP3 H2 7264 1.508 4.518 3.935 -1.3192 -0.9351 -1.1526 2341TIP3 OH2 7265 2.434 4.007 2.818 -0.6049 -0.3672 -0.1192 2341TIP3 H1 7266 2.404 4.022 2.907 -0.2050 -2.0821 0.3448 2341TIP3 H2 7267 2.360 4.031 2.763 -1.1550 -0.0919 0.7262 2342TIP3 OH2 7268 1.142 2.237 4.392 0.4050 0.4247 0.4186 2342TIP3 H1 7269 1.135 2.147 4.360 1.2506 0.6798 -0.5434 2342TIP3 H2 7270 1.111 2.232 4.482 -0.0843 -0.7238 0.2140 2343TIP3 OH2 7271 1.349 1.122 2.514 -0.1166 -0.1270 -0.5463 2343TIP3 H1 7272 1.413 1.055 2.539 1.4549 0.8620 -1.6935 2343TIP3 H2 7273 1.297 1.080 2.446 -0.7541 -0.9635 0.4274 2344TIP3 OH2 7274 0.108 4.492 1.020 -0.4051 -0.0207 -0.3650 2344TIP3 H1 7275 0.017 4.483 1.047 -0.2114 -0.3871 0.1828 2344TIP3 H2 7276 0.124 4.587 1.023 -0.5388 -0.0147 0.3212 2345TIP3 OH2 7277 2.107 3.128 2.645 -0.2408 0.0939 -0.3335 2345TIP3 H1 7278 2.079 3.185 2.574 1.7565 1.2790 -0.2145 2345TIP3 H2 7279 2.043 3.056 2.644 -1.5324 1.1950 -1.8778 2346TIP3 OH2 7280 3.831 3.268 2.405 0.1944 -0.0858 0.8124 2346TIP3 H1 7281 3.752 3.272 2.459 -0.6180 -0.6376 -0.3139 2346TIP3 H2 7282 3.833 3.352 2.359 -1.0636 -0.9739 -0.9515 2347TIP3 OH2 7283 0.181 4.739 1.560 -0.5181 0.6408 0.4316 2347TIP3 H1 7284 0.206 4.670 1.621 2.1712 0.9884 -0.1822 2347TIP3 H2 7285 0.263 4.780 1.534 -1.6684 1.2972 -2.5470 2348TIP3 OH2 7286 0.422 3.262 2.573 -0.7210 -0.6775 -0.1627 2348TIP3 H1 7287 0.403 3.333 2.635 1.1227 -0.4932 0.2636 2348TIP3 H2 7288 0.517 3.252 2.577 -0.5438 -0.8070 -2.8362 2349TIP3 OH2 7289 0.031 0.541 0.111 0.6502 -0.2765 -0.1520 2349TIP3 H1 7290 0.083 0.615 0.143 0.5711 -0.1973 -0.2064 2349TIP3 H2 7291 0.045 0.541 0.016 2.4022 -1.6492 0.0428 2350TIP3 OH2 7292 4.110 4.045 0.837 0.0447 -0.6413 0.1007 2350TIP3 H1 7293 4.103 4.139 0.824 0.7627 -0.3503 1.7034 2350TIP3 H2 7294 4.106 4.008 0.748 0.3660 0.9240 -0.5868 2351TIP3 OH2 7295 2.623 0.294 3.482 -0.0630 -0.1361 0.1845 2351TIP3 H1 7296 2.677 0.268 3.557 -2.0018 -0.4433 1.5532 2351TIP3 H2 7297 2.646 0.386 3.467 1.1897 -0.3973 0.3755 2352TIP3 OH2 7298 4.513 1.826 0.645 0.7705 0.1099 -0.2503 2352TIP3 H1 7299 4.531 1.884 0.718 1.5979 -1.0905 0.5284 2352TIP3 H2 7300 4.595 1.824 0.595 0.4227 0.3876 -0.8532 2353TIP3 OH2 7301 0.742 0.289 1.931 -0.2597 -0.0578 0.0505 2353TIP3 H1 7302 0.742 0.241 1.848 2.4522 1.1694 -0.7754 2353TIP3 H2 7303 0.703 0.374 1.910 0.8150 0.4110 -0.1201 2354TIP3 OH2 7304 1.629 0.706 0.957 0.1112 0.2423 -0.1683 2354TIP3 H1 7305 1.582 0.661 0.886 0.8291 -0.4221 -0.2380 2354TIP3 H2 7306 1.625 0.645 1.030 -0.9593 1.0877 0.5166 2355TIP3 OH2 7307 0.559 1.148 2.604 0.2057 0.0863 -0.8033 2355TIP3 H1 7308 0.561 1.125 2.511 0.4538 -0.1553 -0.7376 2355TIP3 H2 7309 0.542 1.065 2.649 -0.1874 0.2456 -0.6466 2356TIP3 OH2 7310 2.626 1.528 4.013 -0.1169 0.2462 -0.4171 2356TIP3 H1 7311 2.599 1.471 3.940 0.6675 1.5015 -1.7375 2356TIP3 H2 7312 2.721 1.532 4.006 -0.0563 0.6542 0.5040 2357TIP3 OH2 7313 2.706 4.233 3.916 -0.1607 -0.2144 -0.2357 2357TIP3 H1 7314 2.762 4.159 3.940 -1.7169 -1.3131 0.1425 2357TIP3 H2 7315 2.715 4.239 3.821 0.4128 -0.5361 -0.2050 2358TIP3 OH2 7316 3.589 3.481 3.001 -0.3415 0.0580 -0.0371 2358TIP3 H1 7317 3.576 3.419 2.930 0.0645 0.8053 -0.7735 2358TIP3 H2 7318 3.549 3.562 2.971 1.4145 0.9118 -0.1976 2359TIP3 OH2 7319 4.178 1.337 0.010 0.2297 0.4973 0.8226 2359TIP3 H1 7320 4.193 1.407 4.786 -0.9757 1.3064 1.4183 2359TIP3 H2 7321 4.164 1.381 0.094 0.0221 -0.4827 1.3221 2360TIP3 OH2 7322 4.303 4.661 3.055 0.3640 0.1685 -0.5652 2360TIP3 H1 7323 4.249 4.738 3.070 0.2977 0.0288 -0.0556 2360TIP3 H2 7324 4.393 4.690 3.070 0.4858 0.5211 -1.8813 2361TIP3 OH2 7325 0.877 1.849 0.676 -0.0999 -0.1942 0.2032 2361TIP3 H1 7326 0.874 1.781 0.609 -3.8261 -0.3850 0.3625 2361TIP3 H2 7327 0.899 1.929 0.628 -0.3688 -0.7244 -0.8312 2362TIP3 OH2 7328 2.092 2.854 1.528 -0.1771 -0.6696 0.1295 2362TIP3 H1 7329 2.065 2.853 1.437 -1.5118 0.1475 0.4848 2362TIP3 H2 7330 2.149 2.778 1.537 -0.7787 -1.3020 -1.1578 2363TIP3 OH2 7331 4.323 3.047 0.654 0.2285 -0.2852 0.1356 2363TIP3 H1 7332 4.298 3.107 0.583 1.7077 0.6060 0.3306 2363TIP3 H2 7333 4.276 3.080 0.731 1.8084 1.2962 0.4745 2364TIP3 OH2 7334 1.382 3.277 4.220 -0.2463 -0.1160 -0.2798 2364TIP3 H1 7335 1.432 3.199 4.197 -0.9699 -0.9501 0.8593 2364TIP3 H2 7336 1.292 3.257 4.194 -0.5183 0.1404 0.4208 2365TIP3 OH2 7337 3.995 2.063 4.234 0.6052 0.4385 -0.0827 2365TIP3 H1 7338 4.071 2.009 4.211 0.0479 -0.2440 -0.3525 2365TIP3 H2 7339 3.928 2.000 4.261 0.9748 1.1386 2.8082 2366TIP3 OH2 7340 4.352 0.077 4.176 0.0427 -0.1333 0.5033 2366TIP3 H1 7341 4.305 4.835 4.200 -0.1624 -0.5248 -1.0969 2366TIP3 H2 7342 4.285 0.132 4.136 -0.0725 1.3507 2.5689 2367TIP3 OH2 7343 2.543 1.887 3.581 -0.4126 -0.9743 0.3756 2367TIP3 H1 7344 2.576 1.834 3.509 -1.0754 0.1173 -0.7862 2367TIP3 H2 7345 2.497 1.825 3.638 0.4553 -1.9168 0.0742 2368TIP3 OH2 7346 4.143 3.365 0.095 -0.6104 0.0304 0.1100 2368TIP3 H1 7347 4.084 3.409 0.033 0.5249 -0.1150 -1.1278 2368TIP3 H2 7348 4.100 3.281 0.114 -1.8076 0.7892 0.9061 2369TIP3 OH2 7349 4.174 2.176 2.041 0.1817 0.1141 0.2035 2369TIP3 H1 7350 4.090 2.156 1.999 -0.4697 2.3343 0.3294 2369TIP3 H2 7351 4.195 2.097 2.091 -1.3087 -0.8763 -0.6629 2370TIP3 OH2 7352 0.473 1.082 1.051 -0.2336 0.1651 -0.3177 2370TIP3 H1 7353 0.415 1.154 1.073 0.2224 0.7974 -1.1324 2370TIP3 H2 7354 0.561 1.117 1.063 0.0134 -0.8874 1.2291 2371TIP3 OH2 7355 2.185 3.813 0.643 -0.0220 -0.6055 0.5711 2371TIP3 H1 7356 2.149 3.873 0.707 -2.1351 -2.0712 0.8603 2371TIP3 H2 7357 2.235 3.749 0.695 2.5257 0.9680 0.2369 2372TIP3 OH2 7358 0.365 1.181 1.962 0.2484 -0.3101 -0.2434 2372TIP3 H1 7359 0.319 1.258 1.994 1.0884 0.2456 -0.3555 2372TIP3 H2 7360 0.298 1.112 1.961 -0.5158 0.4187 -0.1869 2373TIP3 OH2 7361 1.902 2.577 0.635 0.9418 -0.4169 -0.1009 2373TIP3 H1 7362 1.986 2.531 0.638 0.7138 -0.8710 -0.6368 2373TIP3 H2 7363 1.844 2.520 0.585 0.7250 0.5619 -1.0091 2374TIP3 OH2 7364 2.482 1.998 2.361 -0.5152 0.1150 0.1673 2374TIP3 H1 7365 2.534 1.918 2.368 -1.3210 -0.3358 1.2832 2374TIP3 H2 7366 2.482 2.035 2.449 -0.9007 0.8793 -0.1391 2375TIP3 OH2 7367 2.184 1.660 2.685 -0.5119 0.5904 0.6212 2375TIP3 H1 7368 2.169 1.567 2.699 1.0651 0.3739 1.0508 2375TIP3 H2 7369 2.174 1.673 2.591 1.8064 -0.5550 0.1400 2376TIP3 OH2 7370 0.398 4.319 1.860 0.3205 -0.1737 -0.2963 2376TIP3 H1 7371 0.449 4.239 1.869 -0.8589 -0.7325 2.7652 2376TIP3 H2 7372 0.417 4.368 1.940 -2.5033 0.3998 0.1300 2377TIP3 OH2 7373 2.276 2.453 2.872 -0.3724 0.3195 -0.1984 2377TIP3 H1 7374 2.284 2.429 2.965 1.4833 1.1322 -0.1081 2377TIP3 H2 7375 2.255 2.546 2.873 2.6545 1.1267 -0.5079 2378TIP3 OH2 7376 1.687 1.639 4.605 -0.3860 0.9229 0.1820 2378TIP3 H1 7377 1.614 1.639 4.667 -0.3007 1.9184 0.3012 2378TIP3 H2 7378 1.765 1.647 4.661 -0.2118 0.3132 0.0287 2379TIP3 OH2 7379 3.060 2.114 4.300 -0.1880 0.1695 -0.1202 2379TIP3 H1 7380 3.132 2.163 4.340 0.4581 -0.4865 -0.4632 2379TIP3 H2 7381 3.102 2.044 4.251 -1.0671 -0.2982 -0.2362 2380TIP3 OH2 7382 3.499 2.329 2.455 0.0062 -0.4676 0.1590 2380TIP3 H1 7383 3.501 2.236 2.436 -2.3345 -0.6305 0.4000 2380TIP3 H2 7384 3.479 2.334 2.548 -0.5163 0.2550 0.0186 2381TIP3 OH2 7385 2.099 3.482 0.963 -0.0131 -0.0533 -0.2629 2381TIP3 H1 7386 2.083 3.488 1.057 -2.9649 0.4273 -0.7177 2381TIP3 H2 7387 2.086 3.572 0.931 0.7400 -0.2564 -1.2036 2382TIP3 OH2 7388 4.269 3.288 0.473 0.0459 -0.3218 -0.0930 2382TIP3 H1 7389 4.350 3.279 0.423 -0.3515 0.6678 -0.9593 2382TIP3 H2 7390 4.221 3.357 0.428 -0.8638 -0.2345 0.9685 2383TIP3 OH2 7391 2.518 1.529 4.690 -0.1278 0.2015 0.4351 2383TIP3 H1 7392 2.501 1.581 4.612 0.3973 -0.1498 0.0816 2383TIP3 H2 7393 2.568 1.453 4.659 0.0705 0.0452 1.1038 2384TIP3 OH2 7394 3.131 3.222 0.937 0.1643 0.4971 -0.6949 2384TIP3 H1 7395 3.157 3.290 0.875 0.0681 1.7330 0.5763 2384TIP3 H2 7396 3.037 3.211 0.923 -0.2093 2.0524 0.4070 2385TIP3 OH2 7397 3.507 1.274 2.203 0.9236 -0.2938 -0.7178 2385TIP3 H1 7398 3.447 1.328 2.253 0.7726 0.0083 -1.2233 2385TIP3 H2 7399 3.519 1.321 2.120 -0.2216 -1.6582 -1.7036 2386TIP3 OH2 7400 3.954 2.919 4.169 0.1155 0.5479 0.0624 2386TIP3 H1 7401 3.906 2.966 4.238 1.9092 0.3257 1.5440 2386TIP3 H2 7402 3.948 2.976 4.093 -2.3140 0.6053 0.2088 2387TIP3 OH2 7403 3.557 2.929 2.640 0.2633 -0.3980 0.2979 2387TIP3 H1 7404 3.606 2.998 2.684 0.8057 -1.7011 1.8670 2387TIP3 H2 7405 3.556 2.954 2.548 1.9676 0.7883 0.5683 2388TIP3 OH2 7406 4.775 1.924 0.699 0.0802 0.2301 0.2804 2388TIP3 H1 7407 4.744 1.959 0.783 -0.2145 0.7903 -0.0572 2388TIP3 H2 7408 0.028 1.901 0.715 -0.4101 -1.1969 1.2145 2389TIP3 OH2 7409 0.453 2.719 4.464 0.3397 -0.2149 -0.0527 2389TIP3 H1 7410 0.385 2.787 4.459 2.4025 2.0202 0.3540 2389TIP3 H2 7411 0.485 2.724 4.554 2.0556 -0.1062 -0.6261 2390TIP3 OH2 7412 2.363 3.492 2.342 -0.4517 -0.5645 1.1066 2390TIP3 H1 7413 2.325 3.510 2.256 2.2272 -0.0692 -0.1027 2390TIP3 H2 7414 2.325 3.558 2.399 -1.9453 -0.6059 0.2101 2391TIP3 OH2 7415 1.750 1.308 3.579 -0.2549 -0.5396 -0.6053 2391TIP3 H1 7416 1.749 1.215 3.604 -0.9349 0.5394 4.3607 2391TIP3 H2 7417 1.658 1.331 3.566 -0.1827 -0.3165 -0.7232 2392TIP3 OH2 7418 2.134 4.429 1.491 0.4159 0.5054 -0.3324 2392TIP3 H1 7419 2.067 4.375 1.532 -0.8254 1.7538 -0.6604 2392TIP3 H2 7420 2.106 4.519 1.507 4.2930 1.4050 3.5630 2393TIP3 OH2 7421 3.675 2.748 2.216 0.7497 0.3762 -0.0519 2393TIP3 H1 7422 3.667 2.653 2.225 0.7205 0.3095 -0.7500 2393TIP3 H2 7423 3.764 2.767 2.246 0.3806 0.2843 1.1870 2394TIP3 OH2 7424 1.999 0.572 4.067 -0.1778 0.5049 -0.0760 2394TIP3 H1 7425 2.075 0.568 4.009 -1.8513 0.3913 -2.4509 2394TIP3 H2 7426 1.968 0.482 4.072 0.4471 0.3599 1.8189 2395TIP3 OH2 7427 2.092 3.978 1.646 0.0309 -0.6423 -0.6076 2395TIP3 H1 7428 2.056 4.066 1.662 1.2260 -0.4824 1.5487 2395TIP3 H2 7429 2.023 3.918 1.674 0.1370 -0.3539 0.3091 2396TIP3 OH2 7430 1.991 2.577 4.686 -0.6101 -0.0121 0.1653 2396TIP3 H1 7431 2.057 2.535 4.742 -0.6357 0.8375 0.8468 2396TIP3 H2 7432 1.990 2.668 4.714 0.0731 0.6882 -1.8906 2397TIP3 OH2 7433 4.823 2.668 4.517 0.0286 0.3076 0.3754 2397TIP3 H1 7434 4.763 2.622 4.575 0.5476 -2.1260 -0.9183 2397TIP3 H2 7435 0.067 2.621 4.525 0.1262 -0.1455 -2.2740 2398TIP3 OH2 7436 1.008 2.520 3.347 0.1788 -0.5054 -0.2240 2398TIP3 H1 7437 0.955 2.515 3.267 -0.5578 -0.8154 0.2712 2398TIP3 H2 7438 0.944 2.524 3.418 0.6911 -3.7482 0.6222 2399TIP3 OH2 7439 4.236 1.053 4.666 -0.0100 -0.0727 -0.5682 2399TIP3 H1 7440 4.158 1.084 4.712 -0.5797 -1.4338 -0.5557 2399TIP3 H2 7441 4.267 1.129 4.618 -1.1678 0.5852 -0.3294 2400TIP3 OH2 7442 3.364 3.819 2.097 -0.1193 0.7612 -1.2890 2400TIP3 H1 7443 3.295 3.850 2.156 -0.9043 -1.1666 -1.1327 2400TIP3 H2 7444 3.336 3.849 2.010 -0.4165 1.2113 -1.0420 2401TIP3 OH2 7445 1.947 0.163 0.550 0.1508 -0.1314 -0.1969 2401TIP3 H1 7446 1.913 0.250 0.572 0.0534 0.4354 -2.3891 2401TIP3 H2 7447 1.875 0.121 0.502 0.3034 -1.3415 0.5911 2402TIP3 OH2 7448 4.107 3.949 1.093 0.1044 0.5965 -0.0592 2402TIP3 H1 7449 4.121 3.986 1.006 1.2517 1.0542 0.2939 2402TIP3 H2 7450 4.066 4.020 1.143 1.7594 1.2395 0.4518 2403TIP3 OH2 7451 3.177 3.487 2.006 0.1074 -0.2454 0.4765 2403TIP3 H1 7452 3.104 3.471 1.946 -0.3324 2.8013 0.0469 2403TIP3 H2 7453 3.135 3.512 2.088 0.6352 0.8997 0.4131 2404TIP3 OH2 7454 2.273 4.619 2.371 -0.5477 0.3417 -0.2225 2404TIP3 H1 7455 2.367 4.604 2.373 -0.8039 -3.4198 -3.3834 2404TIP3 H2 7456 2.247 4.626 2.463 2.6623 0.6284 0.7614 2405TIP3 OH2 7457 3.699 1.559 0.031 -0.9383 0.0974 0.2588 2405TIP3 H1 7458 3.790 1.582 0.053 -1.0354 -0.5121 1.3352 2405TIP3 H2 7459 3.668 1.510 0.106 -1.6894 -1.0080 -0.7399 2406TIP3 OH2 7460 1.053 2.040 0.153 -0.1197 -0.0080 0.5083 2406TIP3 H1 7461 1.144 2.062 0.136 -0.1710 0.1677 0.4577 2406TIP3 H2 7462 1.049 2.023 0.247 -0.4661 2.1306 0.9282 2407TIP3 OH2 7463 2.844 3.660 1.290 -0.0712 -0.1789 -0.2954 2407TIP3 H1 7464 2.933 3.692 1.273 0.3314 -1.2204 -0.2419 2407TIP3 H2 7465 2.787 3.724 1.249 0.7170 0.3528 -0.5869 2408TIP3 OH2 7466 3.800 4.113 0.181 -0.0355 -0.1268 -0.6761 2408TIP3 H1 7467 3.868 4.173 0.212 0.1446 -0.5134 -0.3112 2408TIP3 H2 7468 3.818 4.102 0.087 0.0428 0.2375 -0.7041 2409TIP3 OH2 7469 2.602 3.310 2.169 -0.3553 0.0789 -0.3434 2409TIP3 H1 7470 2.588 3.360 2.088 0.2018 -0.6528 -0.9065 2409TIP3 H2 7471 2.692 3.278 2.161 0.1625 1.0699 1.1680 2410TIP3 OH2 7472 2.073 1.399 2.428 0.1520 0.5604 0.4366 2410TIP3 H1 7473 2.073 1.493 2.411 -1.6485 0.7533 1.2099 2410TIP3 H2 7474 2.097 1.391 2.520 0.9945 0.1935 0.1938 2411TIP3 OH2 7475 2.456 3.433 3.385 -0.3726 0.5014 -0.0246 2411TIP3 H1 7476 2.423 3.518 3.354 -2.1436 0.4600 1.5332 2411TIP3 H2 7477 2.517 3.405 3.317 -0.0512 2.8161 -0.7962 2412TIP3 OH2 7478 4.468 3.390 3.474 -0.1607 0.1186 -0.0172 2412TIP3 H1 7479 4.460 3.431 3.388 -0.6960 1.5817 0.6954 2412TIP3 H2 7480 4.410 3.314 3.470 2.8412 -2.3359 -2.2634 2413TIP3 OH2 7481 2.491 0.830 3.033 -0.7138 0.3377 -0.0011 2413TIP3 H1 7482 2.446 0.855 3.114 0.2092 1.3555 0.2161 2413TIP3 H2 7483 2.526 0.742 3.052 -0.3161 0.6573 0.7910 2414TIP3 OH2 7484 0.012 2.921 4.615 -0.0873 -0.7179 -0.0583 2414TIP3 H1 7485 4.777 2.959 4.567 0.2374 -0.1145 -0.0787 2414TIP3 H2 7486 0.008 2.827 4.594 -0.1556 -0.5134 -0.9955 2415TIP3 OH2 7487 4.597 2.902 2.904 -0.6276 -0.0685 0.6976 2415TIP3 H1 7488 4.626 2.882 2.993 -1.6571 0.3915 1.1599 2415TIP3 H2 7489 4.554 2.822 2.874 0.6389 -0.5904 0.1879 2416TIP3 OH2 7490 1.142 4.073 0.853 0.3076 -0.1366 -0.4833 2416TIP3 H1 7491 1.220 4.074 0.797 0.4202 -1.0174 -0.3461 2416TIP3 H2 7492 1.165 4.017 0.927 0.2163 1.1493 0.5581 2417TIP3 OH2 7493 1.564 2.991 3.218 0.1705 0.1914 -0.4489 2417TIP3 H1 7494 1.614 2.926 3.168 -2.7034 -2.8963 0.3034 2417TIP3 H2 7495 1.580 2.968 3.310 0.9463 2.1818 -0.0311 2418TIP3 OH2 7496 4.425 1.229 2.729 -0.5214 -0.0373 0.3557 2418TIP3 H1 7497 4.456 1.314 2.698 -0.8806 0.8402 2.2408 2418TIP3 H2 7498 4.388 1.187 2.651 3.5078 -0.3901 -1.6367 2419TIP3 OH2 7499 0.205 2.514 0.921 -0.1555 -0.1665 -0.6853 2419TIP3 H1 7500 0.260 2.589 0.944 -1.6243 1.0224 -0.8688 2419TIP3 H2 7501 0.255 2.466 0.855 1.3260 -0.0241 0.3072 2420TIP3 OH2 7502 2.200 0.433 4.744 -0.3986 -0.6255 1.0593 2420TIP3 H1 7503 2.225 0.350 4.705 -0.2080 -0.3341 0.5417 2420TIP3 H2 7504 2.253 0.440 4.824 0.6942 -0.3314 0.3398 2421TIP3 OH2 7505 0.842 0.351 4.342 0.1426 -0.4763 0.5886 2421TIP3 H1 7506 0.817 0.262 4.316 -0.7243 -0.2086 0.4727 2421TIP3 H2 7507 0.882 0.341 4.428 0.0247 -0.9693 0.5888 2422TIP3 OH2 7508 3.270 2.817 4.057 -0.4803 0.4329 0.0979 2422TIP3 H1 7509 3.220 2.835 3.977 1.2976 2.4678 -0.6764 2422TIP3 H2 7510 3.259 2.723 4.072 -2.2747 0.3204 -1.5478 2423TIP3 OH2 7511 3.732 3.325 3.209 0.5708 -0.2448 -0.2060 2423TIP3 H1 7512 3.812 3.306 3.159 1.8145 0.9764 1.1871 2423TIP3 H2 7513 3.684 3.388 3.155 0.5595 -0.9523 -1.0370 2424TIP3 OH2 7514 2.265 3.712 3.201 0.4085 0.4918 0.1004 2424TIP3 H1 7515 2.351 3.670 3.195 1.2298 2.1429 -0.0459 2424TIP3 H2 7516 2.281 3.794 3.247 -0.7772 1.6638 -1.4881 2425TIP3 OH2 7517 0.511 1.676 1.462 -0.5837 0.8261 0.6289 2425TIP3 H1 7518 0.572 1.696 1.533 1.4394 -0.5584 -0.6145 2425TIP3 H2 7519 0.479 1.588 1.482 1.0512 -0.1544 -0.7662 2426TIP3 OH2 7520 0.626 4.032 1.604 0.3257 0.2156 0.0865 2426TIP3 H1 7521 0.577 3.998 1.529 -1.5640 0.9005 0.9430 2426TIP3 H2 7522 0.709 3.984 1.602 -0.0560 -0.4577 -1.8671 2427TIP3 OH2 7523 2.914 2.682 0.170 -0.1159 0.1106 0.0621 2427TIP3 H1 7524 2.851 2.630 0.119 0.9076 0.8585 -2.0726 2427TIP3 H2 7525 2.957 2.618 0.227 -2.6038 -0.4477 1.4904 2428TIP3 OH2 7526 4.194 2.704 1.988 -0.2009 0.0814 -0.0453 2428TIP3 H1 7527 4.137 2.779 2.008 -0.5497 -0.0720 -0.4447 2428TIP3 H2 7528 4.271 2.717 2.043 0.0560 1.1095 -0.6339 2429TIP3 OH2 7529 3.600 1.735 1.752 0.0711 0.0427 0.0358 2429TIP3 H1 7530 3.557 1.672 1.694 -0.5846 0.5591 -0.0472 2429TIP3 H2 7531 3.657 1.681 1.807 -0.6194 -0.6511 0.0959 2430TIP3 OH2 7532 2.888 3.054 1.947 -0.1801 -0.3067 0.8461 2430TIP3 H1 7533 2.980 3.045 1.972 0.1190 0.3979 0.0413 2430TIP3 H2 7534 2.845 2.977 1.986 0.7770 -0.7563 1.0511 2431TIP3 OH2 7535 4.603 1.382 4.411 0.5072 -0.1229 0.2108 2431TIP3 H1 7536 4.677 1.324 4.429 -0.1625 -0.9067 0.5284 2431TIP3 H2 7537 4.535 1.323 4.377 -0.0921 0.5239 0.2767 2432TIP3 OH2 7538 0.209 0.474 1.904 0.0617 0.5156 -0.0240 2432TIP3 H1 7539 0.273 0.405 1.917 -0.1111 0.4251 0.3613 2432TIP3 H2 7540 0.236 0.544 1.964 -0.0800 0.5592 -0.0087 2433TIP3 OH2 7541 0.654 4.008 0.976 -0.6618 -0.2245 0.4522 2433TIP3 H1 7542 0.620 3.988 0.889 -0.2201 0.9254 -0.0132 2433TIP3 H2 7543 0.653 3.925 1.023 0.8085 -1.2739 -1.2444 2434TIP3 OH2 7544 0.990 1.821 0.912 0.1559 -0.0721 -0.3413 2434TIP3 H1 7545 0.963 1.814 0.821 -2.2419 1.6971 0.1208 2434TIP3 H2 7546 0.922 1.875 0.953 -0.9127 -3.6583 3.3175 2435TIP3 OH2 7547 1.277 3.441 3.824 -0.7480 0.0724 -0.6791 2435TIP3 H1 7548 1.317 3.522 3.856 1.5441 -1.3177 0.2393 2435TIP3 H2 7549 1.244 3.398 3.903 -0.3820 -0.6498 -0.9070 2436TIP3 OH2 7550 2.968 3.194 1.694 0.3533 0.2149 -0.3461 2436TIP3 H1 7551 2.922 3.158 1.770 0.5746 0.8155 0.0867 2436TIP3 H2 7552 2.905 3.252 1.652 1.0988 2.2323 1.1087 2437TIP3 OH2 7553 1.226 1.587 3.202 -0.1458 -0.0002 0.6977 2437TIP3 H1 7554 1.164 1.558 3.136 -0.3797 2.4380 -0.2748 2437TIP3 H2 7555 1.171 1.618 3.274 0.0247 -0.2196 0.9219 2438TIP3 OH2 7556 1.661 2.994 2.511 0.3885 0.3145 -0.0305 2438TIP3 H1 7557 1.638 3.070 2.565 -0.6356 0.4742 -0.6841 2438TIP3 H2 7558 1.578 2.956 2.484 0.8740 0.3069 -1.6176 2439TIP3 OH2 7559 4.347 2.136 3.974 -0.4358 -0.1062 -0.2708 2439TIP3 H1 7560 4.411 2.120 4.043 -2.1272 0.6337 1.5619 2439TIP3 H2 7561 4.277 2.074 3.991 -1.5783 1.1135 -0.3711 2440TIP3 OH2 7562 2.358 4.115 1.297 0.0602 0.2636 0.3483 2440TIP3 H1 7563 2.352 4.151 1.386 0.7062 -1.0018 0.9331 2440TIP3 H2 7564 2.400 4.184 1.246 -1.5694 1.5586 0.6812 2441TIP3 OH2 7565 0.468 3.316 0.391 -0.0217 0.7071 0.0031 2441TIP3 H1 7566 0.506 3.397 0.356 2.2194 -0.1491 0.2965 2441TIP3 H2 7567 0.379 3.315 0.358 1.1644 1.1750 -3.6232 2442TIP3 OH2 7568 0.169 0.423 3.418 0.0230 0.6119 -0.0331 2442TIP3 H1 7569 0.253 0.436 3.461 -0.4953 0.9812 0.8915 2442TIP3 H2 7570 0.182 0.455 3.329 0.4606 2.0258 0.5070 2443TIP3 OH2 7571 1.883 4.438 2.279 0.2094 -0.1552 0.0970 2443TIP3 H1 7572 1.926 4.507 2.329 1.1911 -0.3089 -0.5117 2443TIP3 H2 7573 1.791 4.465 2.275 0.0465 -0.2581 2.1436 2444TIP3 OH2 7574 2.405 3.162 0.319 -0.5558 0.2956 0.0512 2444TIP3 H1 7575 2.453 3.243 0.302 0.0552 -0.1055 -0.1788 2444TIP3 H2 7576 2.459 3.094 0.278 -0.9293 -0.2563 0.4737 2445TIP3 OH2 7577 0.686 0.178 1.661 0.4840 0.4206 0.1017 2445TIP3 H1 7578 0.651 0.252 1.612 0.7628 0.2181 -0.4097 2445TIP3 H2 7579 0.699 0.109 1.596 -0.0939 -0.2006 0.6232 2446TIP3 OH2 7580 2.151 0.436 2.864 -0.0155 0.0358 -0.6026 2446TIP3 H1 7581 2.133 0.523 2.826 -1.6754 0.2253 0.5241 2446TIP3 H2 7582 2.243 0.439 2.888 0.1849 1.1591 -1.4246 2447TIP3 OH2 7583 0.138 2.674 3.960 0.2577 -0.3119 0.2414 2447TIP3 H1 7584 0.092 2.752 3.927 -0.3080 -1.6002 -2.3291 2447TIP3 H2 7585 0.167 2.629 3.880 2.0669 -1.8784 1.6971 2448TIP3 OH2 7586 3.490 2.662 3.319 -0.0697 0.8362 -0.3024 2448TIP3 H1 7587 3.510 2.756 3.326 -1.5560 1.0500 1.6483 2448TIP3 H2 7588 3.573 2.618 3.339 0.2465 1.7136 0.3532 2449TIP3 OH2 7589 1.200 3.112 4.494 0.4713 0.2192 0.2043 2449TIP3 H1 7590 1.172 3.023 4.515 1.8440 -0.7626 -1.7877 2449TIP3 H2 7591 1.133 3.145 4.434 0.3588 0.2304 0.3363 2450TIP3 OH2 7592 4.271 3.669 3.203 -0.1995 -0.1020 0.0949 2450TIP3 H1 7593 4.258 3.728 3.129 1.7950 -0.3664 -0.5286 2450TIP3 H2 7594 4.366 3.670 3.218 -0.4104 -1.1954 1.6961 2451TIP3 OH2 7595 0.316 3.672 3.155 -0.6077 -0.1092 0.1231 2451TIP3 H1 7596 0.343 3.583 3.180 1.3331 0.8524 1.8261 2451TIP3 H2 7597 0.269 3.704 3.232 0.0203 0.8154 0.1372 2452TIP3 OH2 7598 2.174 2.583 0.485 0.2986 0.0126 0.2760 2452TIP3 H1 7599 2.163 2.501 0.534 -1.0047 -1.4301 -2.2318 2452TIP3 H2 7600 2.250 2.567 0.428 -0.4241 0.2121 -0.7701 2453TIP3 OH2 7601 2.425 0.126 4.304 -0.4032 0.0073 -0.3200 2453TIP3 H1 7602 2.433 0.032 4.319 -1.6896 0.2194 2.2575 2453TIP3 H2 7603 2.381 0.159 4.383 0.9812 2.9347 -0.6508 2454TIP3 OH2 7604 3.751 1.488 2.556 -0.1760 -0.1913 0.2590 2454TIP3 H1 7605 3.773 1.447 2.473 -1.5453 -0.9472 0.2328 2454TIP3 H2 7606 3.751 1.582 2.538 0.1985 -0.3186 -0.4108 2455TIP3 OH2 7607 1.189 2.308 2.411 0.5273 -0.1787 -0.4033 2455TIP3 H1 7608 1.146 2.317 2.496 1.4022 -2.3845 0.3633 2455TIP3 H2 7609 1.118 2.291 2.350 -0.2154 2.4222 -0.3566 2456TIP3 OH2 7610 2.802 3.897 2.077 0.0364 0.2000 -0.1593 2456TIP3 H1 7611 2.713 3.925 2.056 0.1029 -1.3433 -2.9402 2456TIP3 H2 7612 2.791 3.811 2.119 0.2007 0.3525 0.2031 2457TIP3 OH2 7613 4.251 2.088 0.823 -0.5312 0.2003 1.1788 2457TIP3 H1 7614 4.207 2.172 0.838 -1.9212 -0.1736 -0.5090 2457TIP3 H2 7615 4.248 2.076 0.729 0.5524 -1.3024 1.3033 2458TIP3 OH2 7616 1.812 2.242 2.316 -0.1191 -0.2667 -0.6824 2458TIP3 H1 7617 1.882 2.291 2.360 -0.6110 0.7444 -0.9878 2458TIP3 H2 7618 1.853 2.207 2.237 -0.0040 0.5190 -0.9801 2459TIP3 OH2 7619 2.943 0.950 0.520 -0.4965 0.2012 -0.0016 2459TIP3 H1 7620 2.939 0.996 0.435 0.6167 1.0269 0.3670 2459TIP3 H2 7621 3.006 1.001 0.571 -1.2420 -0.2157 1.3759 2460TIP3 OH2 7622 2.429 1.988 2.847 -0.2089 -0.2417 -0.3158 2460TIP3 H1 7623 2.469 2.048 2.909 0.3667 -1.6425 0.7318 2460TIP3 H2 7624 2.427 2.036 2.764 2.3984 0.4035 -0.0939 2461TIP3 OH2 7625 3.489 1.830 3.089 0.2284 0.6844 -0.0256 2461TIP3 H1 7626 3.426 1.902 3.094 -0.0947 0.4277 -0.3137 2461TIP3 H2 7627 3.526 1.836 3.001 -1.8567 -1.1663 -1.1325 2462TIP3 OH2 7628 3.233 3.944 0.124 -0.0523 -0.1160 -0.0016 2462TIP3 H1 7629 3.169 3.977 0.187 0.6839 -0.1270 0.7654 2462TIP3 H2 7630 3.223 3.849 0.128 -1.4282 -0.0647 -1.4267 2463TIP3 OH2 7631 4.266 3.280 2.353 0.0316 -0.1255 0.0779 2463TIP3 H1 7632 4.326 3.319 2.416 -0.0128 0.5282 -0.2644 2463TIP3 H2 7633 4.293 3.189 2.346 1.3062 0.2685 -0.4276 2464TIP3 OH2 7634 0.646 3.004 1.563 -0.4004 0.1146 -0.3983 2464TIP3 H1 7635 0.615 3.090 1.533 -0.2242 0.4371 0.3196 2464TIP3 H2 7636 0.589 2.983 1.637 -0.0466 -0.1104 -0.1914 2465TIP3 OH2 7637 2.248 1.024 0.437 -0.2039 0.0848 0.1714 2465TIP3 H1 7638 2.229 0.966 0.510 0.2851 1.2772 1.2871 2465TIP3 H2 7639 2.162 1.045 0.401 -0.3357 -2.4141 -1.1945 2466TIP3 OH2 7640 2.074 1.510 4.822 -0.0477 0.1034 0.4549 2466TIP3 H1 7641 2.153 1.564 4.833 -1.3440 2.1776 0.0770 2466TIP3 H2 7642 2.093 1.456 4.745 1.3913 -0.2335 1.0045 2467TIP3 OH2 7643 2.569 2.950 1.214 -0.2060 0.4692 -0.3850 2467TIP3 H1 7644 2.494 2.993 1.254 -0.6879 -2.5777 2.4127 2467TIP3 H2 7645 2.532 2.896 1.143 -0.3423 0.6649 -0.4624 2468TIP3 OH2 7646 2.628 1.709 3.291 0.0937 -0.5505 0.3606 2468TIP3 H1 7647 2.599 1.640 3.231 -1.4334 -0.8200 1.3549 2468TIP3 H2 7648 2.641 1.786 3.235 1.1864 -1.4506 -0.6620 2469TIP3 OH2 7649 2.274 2.978 3.186 -0.4128 0.3843 0.0603 2469TIP3 H1 7650 2.264 2.933 3.270 1.3798 -0.0608 0.0945 2469TIP3 H2 7651 2.267 2.908 3.121 0.0727 0.4149 -0.0303 2470TIP3 OH2 7652 2.394 4.302 3.632 0.0727 0.3589 -0.6921 2470TIP3 H1 7653 2.486 4.326 3.638 -0.1230 0.7060 2.2299 2470TIP3 H2 7654 2.348 4.386 3.621 -0.0045 0.3665 -0.3177 2471TIP3 OH2 7655 1.206 4.504 2.473 0.3207 0.0893 0.0080 2471TIP3 H1 7656 1.184 4.448 2.547 -0.3163 -1.5670 -1.3537 2471TIP3 H2 7657 1.127 4.555 2.457 0.1406 -0.2196 -0.0911 2472TIP3 OH2 7658 0.621 4.264 2.042 -0.0466 0.1210 0.4851 2472TIP3 H1 7659 0.680 4.214 1.985 1.3201 1.2610 0.8471 2472TIP3 H2 7660 0.627 4.220 2.127 -0.8475 -0.6158 0.1744 2473TIP3 OH2 7661 0.972 2.592 1.935 -0.5382 0.0531 -0.3654 2473TIP3 H1 7662 0.909 2.594 2.008 0.4691 0.2156 0.5185 2473TIP3 H2 7663 0.963 2.678 1.894 -1.0900 -0.0269 -0.4190 2474TIP3 OH2 7664 1.550 0.261 2.436 -0.1483 0.4986 0.4370 2474TIP3 H1 7665 1.558 0.168 2.459 1.0674 0.4216 -0.2403 2474TIP3 H2 7666 1.510 0.261 2.349 1.9473 0.4861 -0.5776 2475TIP3 OH2 7667 1.209 1.575 4.284 -0.0528 0.4590 0.3212 2475TIP3 H1 7668 1.114 1.567 4.289 -0.1198 1.3505 0.6788 2475TIP3 H2 7669 1.238 1.494 4.241 -1.0206 0.4767 -0.3916 2476TIP3 OH2 7670 2.981 1.131 2.719 0.5725 0.0391 0.0074 2476TIP3 H1 7671 3.019 1.085 2.794 -1.0258 0.2429 0.9987 2476TIP3 H2 7672 2.943 1.210 2.756 -0.9270 -0.2306 -0.8598 2477TIP3 OH2 7673 1.214 0.775 2.132 0.1050 -0.0502 0.5071 2477TIP3 H1 7674 1.297 0.736 2.104 -0.7924 -1.3048 -0.5565 2477TIP3 H2 7675 1.189 0.831 2.059 0.2185 0.6703 1.0146 2478TIP3 OH2 7676 0.813 0.718 3.789 0.3368 0.6695 0.2789 2478TIP3 H1 7677 0.787 0.809 3.803 -1.2675 0.2078 0.5515 2478TIP3 H2 7678 0.821 0.710 3.694 2.1961 1.5023 0.3324 2479TIP3 OH2 7679 4.344 1.152 0.354 -0.4157 -0.1403 -0.0590 2479TIP3 H1 7680 4.400 1.202 0.294 -0.9205 1.0063 0.3928 2479TIP3 H2 7681 4.336 1.066 0.313 0.1504 0.2678 -1.0722 2480TIP3 OH2 7682 1.633 2.194 0.040 0.1912 -0.1327 -0.2820 2480TIP3 H1 7683 1.623 2.210 4.785 -0.3248 0.5325 -0.1216 2480TIP3 H2 7684 1.728 2.192 0.053 0.2943 1.3502 -0.5831 2481TIP3 OH2 7685 3.832 0.005 0.172 0.0574 0.6679 0.2244 2481TIP3 H1 7686 3.737 0.015 0.166 -0.0599 -0.9720 -1.7961 2481TIP3 H2 7687 3.865 0.031 0.086 1.0549 -1.9037 -0.2597 2482TIP3 OH2 7688 1.525 2.729 3.943 0.9574 -1.1259 -0.5654 2482TIP3 H1 7689 1.443 2.703 3.900 -0.2805 -0.8706 1.4974 2482TIP3 H2 7690 1.535 2.667 4.015 1.6172 -0.0936 0.2646 2483TIP3 OH2 7691 4.393 0.286 1.600 -0.0654 -0.3931 -0.0508 2483TIP3 H1 7692 4.376 0.208 1.652 -0.5835 -0.1014 0.2184 2483TIP3 H2 7693 4.477 0.319 1.633 -0.8217 0.3115 1.2664 2484TIP3 OH2 7694 1.323 1.405 0.379 -0.6547 -0.3462 -0.5604 2484TIP3 H1 7695 1.336 1.312 0.392 -1.5167 -0.1549 2.3749 2484TIP3 H2 7696 1.258 1.430 0.445 0.6348 2.5755 -0.2535 2485TIP3 OH2 7697 0.906 4.117 0.966 -0.9007 0.1471 0.4060 2485TIP3 H1 7698 0.835 4.069 0.923 -0.9694 2.3197 -2.2497 2485TIP3 H2 7699 0.977 4.117 0.902 -0.4998 2.4458 0.7469 2486TIP3 OH2 7700 2.583 3.104 4.095 0.2259 0.2520 0.4821 2486TIP3 H1 7701 2.488 3.109 4.107 -0.0703 1.1256 -1.7789 2486TIP3 H2 7702 2.598 3.020 4.052 0.1131 1.2590 -1.6326 2487TIP3 OH2 7703 2.751 3.728 2.687 0.5456 -0.7561 0.2862 2487TIP3 H1 7704 2.829 3.677 2.706 0.8881 -0.6714 -0.8383 2487TIP3 H2 7705 2.739 3.721 2.593 0.3835 0.9232 0.1481 2488TIP3 OH2 7706 0.716 3.234 0.255 -0.2427 -0.2657 -0.6465 2488TIP3 H1 7707 0.634 3.249 0.301 -1.0509 -0.9389 -1.8275 2488TIP3 H2 7708 0.691 3.195 0.171 1.3776 -2.0959 -0.3544 2489TIP3 OH2 7709 2.765 2.871 0.482 -0.0123 -0.0872 -0.4728 2489TIP3 H1 7710 2.771 2.807 0.553 -0.8060 0.6135 0.2419 2489TIP3 H2 7711 2.851 2.867 0.440 0.1794 -1.1320 -0.0228 2490TIP3 OH2 7712 2.238 3.679 2.158 0.4043 -0.1493 -0.5469 2490TIP3 H1 7713 2.177 3.722 2.219 0.3153 -1.1275 0.0800 2490TIP3 H2 7714 2.189 3.605 2.123 1.0904 -0.7273 -0.3234 2491TIP3 OH2 7715 3.240 0.757 4.415 0.0540 -0.0253 -0.0399 2491TIP3 H1 7716 3.156 0.786 4.448 0.7348 -0.5603 2.3663 2491TIP3 H2 7717 3.286 0.722 4.492 2.4288 0.1384 -1.2728 2492TIP3 OH2 7718 3.899 1.655 1.124 0.5758 -0.1100 -0.0966 2492TIP3 H1 7719 3.930 1.612 1.044 0.5737 -0.6095 0.1723 2492TIP3 H2 7720 3.887 1.584 1.187 2.3570 0.4460 0.9505 2493TIP3 OH2 7721 3.855 2.920 2.527 -0.2205 -0.2183 -0.2585 2493TIP3 H1 7722 3.877 2.878 2.444 -0.1929 0.6116 -0.6813 2493TIP3 H2 7723 3.881 3.011 2.516 -0.5292 -0.0192 0.5445 2494TIP3 OH2 7724 0.925 0.259 4.582 -0.7440 0.4008 -0.1829 2494TIP3 H1 7725 0.887 0.265 4.670 1.8894 -0.2822 1.1115 2494TIP3 H2 7726 0.965 0.172 4.580 0.3006 0.8810 -1.6135 2495TIP3 OH2 7727 2.840 4.286 2.159 0.7802 -0.6176 0.0294 2495TIP3 H1 7728 2.762 4.324 2.199 1.2999 0.1868 0.3118 2495TIP3 H2 7729 2.815 4.269 2.068 0.3273 -0.2075 0.0759 2496TIP3 OH2 7730 0.467 2.330 2.636 0.6523 -0.3668 -0.3139 2496TIP3 H1 7731 0.408 2.371 2.572 1.8253 0.1990 -1.0657 2496TIP3 H2 7732 0.417 2.257 2.671 -0.0685 -0.6267 -1.8069 2497TIP3 OH2 7733 1.407 3.762 0.860 0.6005 0.1798 0.3443 2497TIP3 H1 7734 1.418 3.850 0.823 0.6816 0.0403 0.0315 2497TIP3 H2 7735 1.451 3.765 0.945 1.3084 0.2080 -0.0175 2498TIP3 OH2 7736 4.364 0.894 1.682 -0.2391 -0.0897 -0.3615 2498TIP3 H1 7737 4.340 0.983 1.710 -1.4697 -0.4426 -0.2177 2498TIP3 H2 7738 4.368 0.844 1.764 2.6921 0.2743 -0.1755 2499TIP3 OH2 7739 4.832 0.443 0.821 -0.4641 0.0061 0.1386 2499TIP3 H1 7740 4.791 0.357 0.826 -0.1645 -0.1384 0.1230 2499TIP3 H2 7741 0.088 0.425 0.823 -0.3671 0.2324 -1.3688 2500TIP3 OH2 7742 4.525 1.994 1.428 -0.0447 0.4760 -0.7684 2500TIP3 H1 7743 4.534 2.089 1.421 -0.5791 0.6392 0.4303 2500TIP3 H2 7744 4.503 1.979 1.520 0.0519 -0.8157 -0.9352 2501TIP3 OH2 7745 0.649 2.523 2.440 -0.3693 -0.0969 -0.6217 2501TIP3 H1 7746 0.579 2.497 2.381 0.7246 -1.3370 -1.4219 2501TIP3 H2 7747 0.682 2.441 2.476 0.4875 0.4828 -0.0400 2502TIP3 OH2 7748 2.007 3.339 2.513 0.6895 0.4689 -0.1627 2502TIP3 H1 7749 2.071 3.388 2.564 0.8825 -0.3225 0.3638 2502TIP3 H2 7750 1.922 3.365 2.550 0.8023 0.2447 0.2601 2503TIP3 OH2 7751 3.556 2.557 3.758 -0.6009 0.6398 -0.7044 2503TIP3 H1 7752 3.504 2.492 3.806 -0.2520 -0.4177 -1.7392 2503TIP3 H2 7753 3.493 2.596 3.697 -0.5574 0.5067 -0.8346 2504TIP3 OH2 7754 2.965 2.885 3.596 -0.3276 0.2256 1.0098 2504TIP3 H1 7755 2.956 2.880 3.501 -2.3053 -0.3884 1.1748 2504TIP3 H2 7756 2.875 2.896 3.627 0.3394 0.8786 2.7873 2505TIP3 OH2 7757 3.210 4.511 0.392 -1.1086 -0.3653 0.5265 2505TIP3 H1 7758 3.301 4.506 0.421 -1.2488 -1.2427 0.8403 2505TIP3 H2 7759 3.197 4.603 0.371 0.6487 -0.5772 -2.0551 2506TIP3 OH2 7760 1.606 1.794 1.195 0.1584 -0.2413 0.1529 2506TIP3 H1 7761 1.568 1.774 1.109 -0.6422 0.3486 0.3534 2506TIP3 H2 7762 1.613 1.710 1.239 -1.7674 -0.2818 0.4378 2507TIP3 OH2 7763 4.220 0.294 0.980 0.0445 0.4573 -0.2093 2507TIP3 H1 7764 4.307 0.320 1.009 -0.0105 1.4771 -0.8850 2507TIP3 H2 7765 4.214 0.201 1.000 0.7841 0.6676 1.0595 2508TIP3 OH2 7766 2.348 3.690 1.851 0.0938 -0.2459 -0.5346 2508TIP3 H1 7767 2.272 3.685 1.909 1.6422 -1.3314 1.5224 2508TIP3 H2 7768 2.332 3.769 1.798 -0.7273 1.7300 2.3960 2509TIP3 OH2 7769 1.227 0.117 4.389 -0.1108 -0.0667 0.1773 2509TIP3 H1 7770 1.142 0.093 4.428 -1.0699 -0.0760 -1.7815 2509TIP3 H2 7771 1.290 0.104 4.459 -1.6416 -0.7280 1.5016 2510TIP3 OH2 7772 3.666 1.736 2.516 1.0029 -0.2178 0.1035 2510TIP3 H1 7773 3.613 1.797 2.569 -0.2765 -0.1721 -1.1730 2510TIP3 H2 7774 3.704 1.791 2.448 2.2965 -0.3551 0.6871 2511TIP3 OH2 7775 4.140 0.832 2.941 0.2095 0.2777 -0.3865 2511TIP3 H1 7776 4.154 0.924 2.920 1.5017 0.0765 -0.5187 2511TIP3 H2 7777 4.173 0.784 2.865 -1.0729 -0.2940 -0.6109 2512TIP3 OH2 7778 3.010 3.682 4.709 0.2877 -0.6072 -0.0655 2512TIP3 H1 7779 3.050 3.739 4.644 -0.5549 0.6970 0.5083 2512TIP3 H2 7780 2.965 3.614 4.658 -0.4738 0.4692 -0.8762 2513TIP3 OH2 7781 3.263 2.540 4.067 0.6006 0.0676 -0.3367 2513TIP3 H1 7782 3.306 2.543 4.152 1.6885 2.0634 -0.8838 2513TIP3 H2 7783 3.193 2.475 4.077 1.6201 -0.8011 1.6037 2514TIP3 OH2 7784 3.521 3.272 3.813 -0.3122 0.0596 -0.3211 2514TIP3 H1 7785 3.513 3.254 3.720 -0.4965 1.6265 -0.6393 2514TIP3 H2 7786 3.489 3.362 3.823 -0.8325 -0.2740 1.3360 2515TIP3 OH2 7787 2.766 0.093 0.404 0.2538 0.4183 0.5400 2515TIP3 H1 7788 2.674 0.111 0.385 0.2845 0.5246 0.4911 2515TIP3 H2 7789 2.800 0.053 0.324 -0.5050 -2.4931 1.5419 2516TIP3 OH2 7790 1.128 3.231 1.431 0.2592 0.9240 -0.0113 2516TIP3 H1 7791 1.158 3.206 1.518 -0.6666 0.9111 0.3163 2516TIP3 H2 7792 1.038 3.198 1.426 0.3480 0.7986 -1.0246 2517TIP3 OH2 7793 4.319 0.116 2.762 0.2209 0.4129 -0.1507 2517TIP3 H1 7794 4.402 0.090 2.723 -0.1869 -1.3188 0.0467 2517TIP3 H2 7795 4.296 0.198 2.718 1.0404 -0.1417 -1.6847 2518TIP3 OH2 7796 0.652 0.866 4.659 0.4253 0.5429 -0.4230 2518TIP3 H1 7797 0.620 0.871 4.749 -0.3732 -0.1422 -0.6516 2518TIP3 H2 7798 0.685 0.954 4.639 -0.0159 0.8770 0.3046 2519TIP3 OH2 7799 4.154 2.579 0.318 -0.0868 -0.4488 0.1865 2519TIP3 H1 7800 4.070 2.576 0.363 0.6631 -2.6403 1.5769 2519TIP3 H2 7801 4.154 2.503 0.260 -0.7610 1.9458 -3.2534 2520TIP3 OH2 7802 4.056 3.090 1.745 0.5872 0.5152 -0.1483 2520TIP3 H1 7803 4.137 3.057 1.708 0.0079 -0.6261 -0.4701 2520TIP3 H2 7804 4.058 3.184 1.729 1.4162 0.3719 -0.9866 2521TIP3 OH2 7805 4.461 0.095 3.903 0.2097 0.4767 0.0888 2521TIP3 H1 7806 4.460 0.160 3.974 1.7367 1.7348 -0.9810 2521TIP3 H2 7807 4.553 0.081 3.885 -0.1381 0.8512 -2.2159 2522TIP3 OH2 7808 1.268 3.940 2.101 -0.6822 -0.2348 0.7458 2522TIP3 H1 7809 1.306 3.859 2.067 -0.4834 -0.3742 1.2972 2522TIP3 H2 7810 1.322 4.009 2.064 -0.0286 -0.4212 1.3393 2523TIP3 OH2 7811 3.445 3.372 4.133 0.8305 -0.1239 0.2734 2523TIP3 H1 7812 3.537 3.398 4.128 0.7896 -0.1843 -1.1584 2523TIP3 H2 7813 3.415 3.371 4.042 -0.8495 0.7901 0.7847 2524TIP3 OH2 7814 0.240 2.139 3.250 -0.0630 -0.1239 1.1072 2524TIP3 H1 7815 0.168 2.196 3.225 -0.2997 -1.4225 -1.4740 2524TIP3 H2 7816 0.296 2.194 3.306 -1.2911 1.9763 0.3828 2525TIP3 OH2 7817 4.723 4.268 2.444 -0.2897 0.0946 0.0613 2525TIP3 H1 7818 4.676 4.191 2.412 -2.5759 1.5911 -0.4173 2525TIP3 H2 7819 4.803 4.270 2.392 -0.6045 -1.4169 -0.5486 2526TIP3 OH2 7820 3.585 1.937 2.848 0.0376 0.6554 -0.0175 2526TIP3 H1 7821 3.555 1.981 2.768 0.6854 -0.4197 -0.8733 2526TIP3 H2 7822 3.680 1.954 2.851 -0.0982 1.3635 0.9725 2527TIP3 OH2 7823 3.896 0.449 1.934 -0.5054 0.0486 -0.2524 2527TIP3 H1 7824 3.983 0.425 1.905 -0.5625 1.7722 -2.0358 2527TIP3 H2 7825 3.907 0.472 2.026 0.9685 0.4072 -0.4950 2528TIP3 OH2 7826 1.147 0.564 0.263 -0.1137 0.2623 0.2118 2528TIP3 H1 7827 1.112 0.546 0.176 -1.1088 -0.3782 0.7344 2528TIP3 H2 7828 1.147 0.659 0.269 0.9234 0.3559 -0.8603 2529TIP3 OH2 7829 0.654 3.640 2.975 -0.0323 -0.2696 0.1641 2529TIP3 H1 7830 0.703 3.671 3.051 1.1946 0.8098 -1.0204 2529TIP3 H2 7831 0.627 3.551 2.999 0.6773 -0.1160 1.6774 2530TIP3 OH2 7832 0.530 1.921 3.498 0.4159 0.7035 0.1768 2530TIP3 H1 7833 0.565 1.860 3.562 -1.0634 -0.9199 -0.4817 2530TIP3 H2 7834 0.579 2.002 3.513 2.6592 -0.6847 0.8802 2531TIP3 OH2 7835 0.096 1.878 2.659 -0.3450 0.0181 0.4846 2531TIP3 H1 7836 0.058 1.965 2.670 -0.9650 0.0794 -1.8052 2531TIP3 H2 7837 0.051 1.841 2.584 -0.2409 -2.4000 1.5463 2532TIP3 OH2 7838 0.964 2.550 1.647 0.2469 -0.4421 0.3568 2532TIP3 H1 7839 0.879 2.560 1.689 0.7281 1.3069 1.0042 2532TIP3 H2 7840 1.009 2.484 1.699 0.1581 0.3873 1.5262 2533TIP3 OH2 7841 1.023 1.478 3.066 -0.2000 0.1644 0.5914 2533TIP3 H1 7842 0.944 1.509 3.022 -0.6749 -1.5152 0.1867 2533TIP3 H2 7843 1.067 1.423 3.002 1.0959 0.7269 0.9605 2534TIP3 OH2 7844 2.708 4.184 1.933 -0.3451 -0.2619 -0.0780 2534TIP3 H1 7845 2.732 4.101 1.892 1.9655 -0.3637 1.2838 2534TIP3 H2 7846 2.659 4.231 1.866 -0.2077 -2.0043 -1.4836 2535TIP3 OH2 7847 0.254 2.929 4.476 -0.2621 0.0294 0.0115 2535TIP3 H1 7848 0.169 2.935 4.519 0.7898 3.6013 1.9695 2535TIP3 H2 7849 0.303 3.005 4.508 3.2482 -1.1459 -2.0132 2536TIP3 OH2 7850 3.967 3.825 1.599 0.4039 0.1547 -0.5734 2536TIP3 H1 7851 4.028 3.893 1.572 0.5012 0.3687 0.1569 2536TIP3 H2 7852 4.011 3.743 1.579 1.4203 0.2868 0.9368 2537TIP3 OH2 7853 1.152 1.989 1.097 0.0530 0.0875 0.4537 2537TIP3 H1 7854 1.115 1.950 1.018 1.6766 -1.7802 0.5301 2537TIP3 H2 7855 1.168 2.080 1.074 -0.1450 -0.2579 -1.1576 2538TIP3 OH2 7856 0.865 4.202 0.180 0.5938 0.1736 1.0394 2538TIP3 H1 7857 0.922 4.155 0.119 0.1445 1.7092 -0.6357 2538TIP3 H2 7858 0.829 4.274 0.128 -0.9561 0.6784 2.7362 2539TIP3 OH2 7859 3.454 2.073 1.603 -0.3760 0.0901 -0.2605 2539TIP3 H1 7860 3.435 2.117 1.685 -1.1960 -0.7369 0.0106 2539TIP3 H2 7861 3.495 1.990 1.628 -1.7684 -0.7368 -0.6029 2540TIP3 OH2 7862 3.269 3.972 0.939 -0.3810 -0.0333 0.2667 2540TIP3 H1 7863 3.341 3.921 0.902 -0.1251 -0.1375 0.8835 2540TIP3 H2 7864 3.260 4.047 0.880 0.4485 0.1411 0.3391 2541TIP3 OH2 7865 0.988 1.458 2.432 0.3853 -0.0268 -0.1795 2541TIP3 H1 7866 0.944 1.439 2.515 -0.2731 2.4355 0.1068 2541TIP3 H2 7867 1.065 1.401 2.433 -0.0519 -0.6762 1.7191 2542TIP3 OH2 7868 3.631 1.681 0.805 0.1304 0.2314 -0.2689 2542TIP3 H1 7869 3.634 1.599 0.756 -0.7726 0.8551 -1.4133 2542TIP3 H2 7870 3.592 1.658 0.889 -1.2023 -0.3246 -1.0206 2543TIP3 OH2 7871 1.332 1.181 0.998 0.1906 -0.4815 0.3529 2543TIP3 H1 7872 1.304 1.135 1.078 -1.4041 -0.5364 -0.2039 2543TIP3 H2 7873 1.378 1.114 0.947 -0.5564 -1.0026 0.3435 2544TIP3 OH2 7874 3.182 4.013 4.638 -0.0024 -0.3354 -0.3372 2544TIP3 H1 7875 3.105 4.048 4.683 -0.1581 -0.8028 -0.2358 2544TIP3 H2 7876 3.239 4.088 4.627 -0.4625 0.0110 -0.3859 2545TIP3 OH2 7877 3.382 1.426 3.873 0.4872 -0.8418 0.0552 2545TIP3 H1 7878 3.381 1.517 3.845 -0.0885 -0.8038 0.1901 2545TIP3 H2 7879 3.467 1.393 3.844 1.7300 0.3836 2.1201 2546TIP3 OH2 7880 0.607 2.927 0.181 0.2853 0.2986 -0.0611 2546TIP3 H1 7881 0.534 2.870 0.159 -0.5041 1.1353 0.3192 2546TIP3 H2 7882 0.591 3.006 0.129 0.2869 0.9338 0.8841 2547TIP3 OH2 7883 2.754 1.919 3.766 -0.2981 -0.4873 -0.3376 2547TIP3 H1 7884 2.840 1.955 3.744 -0.7965 1.3003 0.4300 2547TIP3 H2 7885 2.693 1.968 3.712 -0.8885 -1.4691 -0.5851 2548TIP3 OH2 7886 4.383 1.137 1.167 -0.0089 -0.4276 0.4198 2548TIP3 H1 7887 4.339 1.142 1.252 -0.5431 -0.6927 0.1617 2548TIP3 H2 7888 4.330 1.077 1.115 -1.1947 1.6774 -0.9773 2549TIP3 OH2 7889 1.039 4.635 0.486 0.0370 -0.2742 -0.7134 2549TIP3 H1 7890 1.014 4.691 0.560 0.0166 -0.3959 -0.6280 2549TIP3 H2 7891 1.102 4.573 0.523 1.0006 0.4615 -1.0727 2550TIP3 OH2 7892 3.491 1.102 4.172 -0.6533 -0.4260 -0.2674 2550TIP3 H1 7893 3.552 1.062 4.234 -1.5804 -0.9016 0.3662 2550TIP3 H2 7894 3.489 1.194 4.197 -0.8956 -0.5833 0.3177 2551TIP3 OH2 7895 4.322 0.313 2.964 0.5685 -0.6786 0.0844 2551TIP3 H1 7896 4.301 0.236 2.911 -2.1652 0.6549 -0.9561 2551TIP3 H2 7897 4.245 0.325 3.019 -0.0417 2.4457 -1.2621 2552TIP3 OH2 7898 4.474 3.593 0.998 -0.0051 -1.3682 0.2578 2552TIP3 H1 7899 4.485 3.681 0.961 -2.0070 -2.3436 -3.0509 2552TIP3 H2 7900 4.558 3.575 1.041 0.9140 1.6611 -0.0092 2553TIP3 OH2 7901 4.794 0.189 2.153 -0.1026 -0.2241 -0.2430 2553TIP3 H1 7902 0.038 0.236 2.161 -0.0996 -0.2153 -0.3206 2553TIP3 H2 7903 4.818 0.104 2.114 -0.1728 -0.0859 -0.5917 2554TIP3 OH2 7904 2.147 0.981 0.139 0.3923 -0.2061 0.7499 2554TIP3 H1 7905 2.082 1.048 0.163 0.3014 -0.0927 0.1926 2554TIP3 H2 7906 2.144 0.919 0.212 -0.7273 -0.4774 0.5034 2555TIP3 OH2 7907 0.598 2.398 3.083 0.2383 -0.1883 0.1766 2555TIP3 H1 7908 0.545 2.476 3.096 -0.1959 -0.4048 -0.2462 2555TIP3 H2 7909 0.588 2.348 3.164 0.8177 0.3650 0.5927 2556TIP3 OH2 7910 1.934 0.188 0.839 -0.2131 -0.0424 -0.7501 2556TIP3 H1 7911 1.877 0.118 0.871 0.6119 -0.7019 -0.7104 2556TIP3 H2 7912 1.955 0.162 0.749 -2.1574 1.5721 -1.7614 2557TIP3 OH2 7913 3.413 3.156 2.113 -0.0965 0.5231 0.4264 2557TIP3 H1 7914 3.459 3.201 2.183 -1.3651 -0.0790 1.7093 2557TIP3 H2 7915 3.377 3.225 2.058 1.0752 1.0027 0.2585 2558TIP3 OH2 7916 2.398 2.630 3.368 0.0217 -0.5002 0.8602 2558TIP3 H1 7917 2.479 2.667 3.403 0.2279 -0.5842 0.4841 2558TIP3 H2 7918 2.411 2.535 3.376 -0.4423 -0.5033 1.6872 2559TIP3 OH2 7919 2.402 2.324 0.173 -0.3317 0.5932 0.4211 2559TIP3 H1 7920 2.477 2.294 0.122 0.0914 0.3696 1.1601 2559TIP3 H2 7921 2.438 2.388 0.234 -1.0222 1.6930 -0.3037 2560TIP3 OH2 7922 2.713 3.115 4.362 -0.7432 0.6003 -0.1215 2560TIP3 H1 7923 2.693 3.078 4.275 -0.4416 2.5626 -1.0784 2560TIP3 H2 7924 2.674 3.202 4.360 0.8521 1.3750 1.0286 2561TIP3 OH2 7925 3.522 3.964 4.392 -0.1922 0.0622 -0.2501 2561TIP3 H1 7926 3.602 3.928 4.430 0.0928 0.7151 -0.2101 2561TIP3 H2 7927 3.496 4.034 4.453 -0.9096 -0.2757 -0.1539 2562TIP3 OH2 7928 1.290 3.568 4.738 0.6222 0.2490 0.0492 2562TIP3 H1 7929 1.361 3.504 4.731 -0.0770 -0.5820 0.4188 2562TIP3 H2 7930 1.213 3.522 4.703 0.4347 1.4357 -1.1672 2563TIP3 OH2 7931 2.910 2.107 4.063 0.5073 -0.9130 0.5787 2563TIP3 H1 7932 2.819 2.117 4.090 1.4008 0.7166 3.3575 2563TIP3 H2 7933 2.951 2.056 4.133 2.1769 0.1864 0.4531 2564TIP3 OH2 7934 3.701 3.861 1.569 -0.4762 -0.2976 -0.4380 2564TIP3 H1 7935 3.797 3.857 1.575 -0.4489 1.3814 1.1810 2564TIP3 H2 7936 3.684 3.873 1.475 1.1682 3.0535 -0.4648 2565TIP3 OH2 7937 4.732 0.796 2.077 -0.2133 0.8156 0.1371 2565TIP3 H1 7938 4.747 0.701 2.079 -1.2448 0.6406 2.8031 2565TIP3 H2 7939 4.655 0.807 2.022 0.0384 0.1533 -0.3631 2566TIP3 OH2 7940 3.839 3.844 1.049 0.0156 -0.4009 0.0216 2566TIP3 H1 7941 3.805 3.881 0.967 0.4165 -0.1125 -0.0121 2566TIP3 H2 7942 3.929 3.875 1.054 -0.3499 0.5367 1.1427 2567TIP3 OH2 7943 3.730 1.172 2.616 -0.3630 -0.1727 -0.1357 2567TIP3 H1 7944 3.706 1.251 2.568 0.9763 0.2434 -0.1616 2567TIP3 H2 7945 3.663 1.108 2.591 -1.9342 1.1303 0.4771 2568TIP3 OH2 7946 3.763 1.603 1.945 -0.4184 0.4615 -0.7288 2568TIP3 H1 7947 3.858 1.615 1.954 -0.4945 -0.2350 2.0106 2568TIP3 H2 7948 3.725 1.658 2.013 -2.1413 1.7189 -2.5875 2569TIP3 OH2 7949 4.388 2.360 3.140 -0.0178 -0.3033 -0.2348 2569TIP3 H1 7950 4.412 2.326 3.054 2.2357 0.1165 0.1670 2569TIP3 H2 7951 4.323 2.298 3.174 -0.4938 -0.8004 -1.9598 2570TIP3 OH2 7952 3.703 4.246 3.527 -0.4376 -0.0763 0.1191 2570TIP3 H1 7953 3.732 4.186 3.459 -1.2760 -2.4089 1.6911 2570TIP3 H2 7954 3.782 4.263 3.579 -0.4162 -0.7649 0.3235 2571TIP3 OH2 7955 4.645 1.075 2.371 0.0374 0.1029 0.1515 2571TIP3 H1 7956 4.737 1.098 2.382 0.1780 -0.7122 0.7984 2571TIP3 H2 7957 4.634 0.993 2.420 -1.2796 0.7254 0.9635 2572TIP3 OH2 7958 2.550 3.639 3.715 -0.3148 -0.4256 0.6168 2572TIP3 H1 7959 2.629 3.693 3.713 -1.0140 0.8221 3.2818 2572TIP3 H2 7960 2.557 3.589 3.796 -1.8950 -0.8671 0.5063 2573TIP3 OH2 7961 0.568 4.452 4.399 -0.1103 0.1689 0.2390 2573TIP3 H1 7962 0.640 4.421 4.453 -0.3478 -0.8003 0.0135 2573TIP3 H2 7963 0.589 4.423 4.310 0.2827 1.7603 -0.2284 2574TIP3 OH2 7964 3.003 1.603 2.310 0.3353 0.2929 0.0725 2574TIP3 H1 7965 2.991 1.657 2.231 -1.7241 -0.7170 -0.3915 2574TIP3 H2 7966 3.076 1.546 2.289 2.6861 2.8806 0.6383 2575TIP3 OH2 7967 4.275 4.156 1.652 -0.2019 -0.0403 0.6631 2575TIP3 H1 7968 4.222 4.141 1.730 -0.6146 1.3809 0.6959 2575TIP3 H2 7969 4.350 4.206 1.684 0.7385 -1.2930 0.4722 2576TIP3 OH2 7970 2.035 3.101 3.991 0.1137 0.3819 0.3708 2576TIP3 H1 7971 1.955 3.050 4.008 -0.2351 1.0703 0.8342 2576TIP3 H2 7972 2.019 3.143 3.907 0.1521 0.2062 0.2749 2577TIP3 OH2 7973 4.166 4.643 3.979 0.1668 0.2190 0.5263 2577TIP3 H1 7974 4.115 4.702 4.035 -0.8990 1.1633 -1.3264 2577TIP3 H2 7975 4.142 4.555 4.008 -1.4626 0.6689 0.6314 2578TIP3 OH2 7976 0.327 1.115 3.487 -0.0316 0.4748 -0.0249 2578TIP3 H1 7977 0.278 1.190 3.453 0.6975 1.6242 1.3409 2578TIP3 H2 7978 0.308 1.115 3.581 -0.4500 -1.4105 -0.0789 2579TIP3 OH2 7979 1.822 2.232 0.937 0.4826 -0.0482 -0.0513 2579TIP3 H1 7980 1.789 2.155 0.983 0.1613 -0.4233 -0.8847 2579TIP3 H2 7981 1.763 2.241 0.862 1.1031 0.4357 -0.4851 2580TIP3 OH2 7982 2.467 0.808 2.737 0.3569 0.4522 0.4384 2580TIP3 H1 7983 2.399 0.745 2.713 -0.6806 0.9676 1.8897 2580TIP3 H2 7984 2.452 0.824 2.830 2.1135 1.0395 0.6449 2581TIP3 OH2 7985 1.229 4.588 3.217 0.0408 -0.0066 -0.3670 2581TIP3 H1 7986 1.284 4.510 3.211 2.3165 1.5721 -1.0897 2581TIP3 H2 7987 1.165 4.567 3.285 0.3166 -2.6276 -0.8075 2582TIP3 OH2 7988 1.573 4.155 2.262 0.3220 -0.5324 0.3533 2582TIP3 H1 7989 1.570 4.169 2.356 0.0452 0.8984 0.1480 2582TIP3 H2 7990 1.666 4.146 2.242 0.5020 0.6953 0.5688 2583TIP3 OH2 7991 2.686 2.635 4.096 0.1628 -1.1296 -0.3886 2583TIP3 H1 7992 2.645 2.623 4.010 0.2835 0.4305 -0.6930 2583TIP3 H2 7993 2.780 2.639 4.078 0.1178 0.5452 -0.3874 2584TIP3 OH2 7994 2.943 3.941 4.383 0.1068 -0.2128 -0.2692 2584TIP3 H1 7995 2.988 3.871 4.336 0.1809 0.5086 -1.3055 2584TIP3 H2 7996 2.878 3.896 4.436 0.9574 -1.1500 0.0038 2585TIP3 OH2 7997 3.799 0.954 0.474 -0.3658 0.5978 -0.2668 2585TIP3 H1 7998 3.834 0.991 0.556 -0.2361 0.9247 -0.4665 2585TIP3 H2 7999 3.875 0.920 0.428 -0.4173 0.5524 -0.3186 2586TIP3 OH2 8000 3.838 1.857 4.332 0.7594 0.3721 -0.1628 2586TIP3 H1 8001 3.768 1.817 4.384 0.9902 0.4068 0.1737 2586TIP3 H2 8002 3.871 1.786 4.277 0.6392 0.2915 -0.1316 2587TIP3 OH2 8003 0.850 4.255 0.450 0.1257 0.0841 0.0564 2587TIP3 H1 8004 0.908 4.193 0.496 -0.4129 -0.1815 0.3862 2587TIP3 H2 8005 0.861 4.233 0.358 1.1856 0.5953 0.0504 2588TIP3 OH2 8006 4.521 2.741 4.731 -0.0286 0.0309 -0.0467 2588TIP3 H1 8007 4.528 2.801 4.657 -1.0499 -1.7204 -1.6654 2588TIP3 H2 8008 4.517 2.654 4.690 3.2146 -1.3643 2.2132 2589TIP3 OH2 8009 3.151 2.546 1.515 0.5743 0.6160 0.0624 2589TIP3 H1 8010 3.126 2.526 1.605 0.7504 -0.7007 -0.1620 2589TIP3 H2 8011 3.087 2.499 1.461 1.5961 -0.1867 -0.4916 2590TIP3 OH2 8012 4.388 2.898 3.195 0.2244 0.3034 0.7421 2590TIP3 H1 8013 4.391 2.814 3.149 0.3614 -0.4401 2.0837 2590TIP3 H2 8014 4.360 2.877 3.284 2.0340 1.4360 1.6346 2591TIP3 OH2 8015 1.160 2.112 1.559 -0.2883 -0.6678 -0.3440 2591TIP3 H1 8016 1.180 2.116 1.465 -2.0190 -0.2943 -0.7319 2591TIP3 H2 8017 1.075 2.069 1.564 -0.4160 -0.3089 1.0191 2592TIP3 OH2 8018 0.985 0.712 2.260 0.4689 -0.6674 0.8271 2592TIP3 H1 8019 0.922 0.701 2.189 1.5891 -1.0601 -0.1630 2592TIP3 H2 8020 1.065 0.742 2.215 0.6861 0.8889 2.1601 2593TIP3 OH2 8021 1.579 1.653 1.990 0.4993 0.5100 -0.0395 2593TIP3 H1 8022 1.666 1.657 2.030 0.7354 -0.2368 -0.4671 2593TIP3 H2 8023 1.540 1.739 2.008 1.5603 1.0746 -0.4004 2594TIP3 OH2 8024 1.178 4.757 3.004 -0.3411 -0.1645 0.6949 2594TIP3 H1 8025 1.181 4.686 3.069 0.9392 -1.6771 -0.9101 2594TIP3 H2 8026 1.201 4.715 2.921 0.8085 2.1971 -0.2873 2595TIP3 OH2 8027 0.752 3.711 0.831 0.4034 0.1449 0.2163 2595TIP3 H1 8028 0.736 3.790 0.779 1.2204 -0.1000 -0.4391 2595TIP3 H2 8029 0.756 3.742 0.921 -1.2046 0.5638 0.1879 2596TIP3 OH2 8030 1.523 3.577 1.589 -0.1793 -0.5239 -0.6561 2596TIP3 H1 8031 1.602 3.524 1.599 0.2117 0.5045 3.2143 2596TIP3 H2 8032 1.507 3.613 1.676 -4.5600 -0.1011 -1.4077 2597TIP3 OH2 8033 2.847 3.436 4.594 -0.3343 0.1371 0.7825 2597TIP3 H1 8034 2.817 3.391 4.673 0.9542 0.1836 1.3151 2597TIP3 H2 8035 2.848 3.368 4.527 -2.2679 0.2767 0.5366 2598TIP3 OH2 8036 4.020 0.310 2.325 -0.4148 -0.0203 0.3112 2598TIP3 H1 8037 4.009 0.238 2.388 1.1196 -0.3290 0.2532 2598TIP3 H2 8038 3.970 0.282 2.248 -0.9128 -0.4108 0.7635 2599TIP3 OH2 8039 3.068 1.340 4.712 -0.4029 -0.3504 0.1298 2599TIP3 H1 8040 3.092 1.431 4.731 -1.8130 -0.0743 0.7410 2599TIP3 H2 8041 3.002 1.347 4.643 -2.2241 -0.7021 1.7427 2600TIP3 OH2 8042 1.590 0.664 3.554 0.1552 -0.1435 0.0286 2600TIP3 H1 8043 1.632 0.678 3.639 0.3550 -1.0961 0.0989 2600TIP3 H2 8044 1.663 0.646 3.494 -0.0773 -1.1125 0.0105 2601TIP3 OH2 8045 1.064 1.648 3.415 0.1184 0.1926 -0.3503 2601TIP3 H1 8046 1.034 1.735 3.389 -1.7635 -1.0339 -2.7888 2601TIP3 H2 8047 0.983 1.601 3.436 1.1569 -0.7747 1.7019 2602TIP3 OH2 8048 1.146 0.859 0.957 0.2323 -0.5595 -0.3906 2602TIP3 H1 8049 1.233 0.823 0.939 -0.6529 -2.7365 -0.5906 2602TIP3 H2 8050 1.126 0.830 1.046 -0.1918 0.1763 -0.2352 2603TIP3 OH2 8051 2.443 2.331 1.810 0.7136 0.0006 0.5052 2603TIP3 H1 8052 2.537 2.318 1.801 0.7837 -2.0353 3.0065 2603TIP3 H2 8053 2.434 2.382 1.891 -0.3116 -1.2433 1.2249 2604TIP3 OH2 8054 0.943 2.074 4.245 -0.5128 0.4549 -0.3380 2604TIP3 H1 8055 1.005 2.147 4.246 1.7836 -1.3537 -1.2334 2604TIP3 H2 8056 0.909 2.070 4.334 -0.9170 2.7304 -0.3315 2605TIP3 OH2 8057 4.062 4.289 3.309 -0.3340 0.2498 -0.2775 2605TIP3 H1 8058 4.112 4.303 3.389 -1.5079 1.0153 0.3651 2605TIP3 H2 8059 4.114 4.329 3.240 0.2871 0.3526 0.2461 2606TIP3 OH2 8060 0.884 2.957 3.926 0.1009 -0.1211 -0.7507 2606TIP3 H1 8061 0.811 2.896 3.936 0.1488 -0.3670 -1.7588 2606TIP3 H2 8062 0.962 2.901 3.927 0.5880 0.3368 3.0105 2607TIP3 OH2 8063 2.773 1.509 0.963 -0.1495 -0.5966 0.1569 2607TIP3 H1 8064 2.774 1.509 1.058 0.4102 -0.4121 0.1556 2607TIP3 H2 8065 2.862 1.534 0.938 0.0244 -1.6836 -0.4133 2608TIP3 OH2 8066 0.967 1.312 0.615 0.2872 -0.5880 0.1674 2608TIP3 H1 8067 0.999 1.247 0.678 -0.0692 -1.1167 -0.1860 2608TIP3 H2 8068 0.947 1.261 0.537 0.2726 -0.0035 -0.2143 2609TIP3 OH2 8069 2.433 2.541 4.473 -0.5363 0.1933 -0.4172 2609TIP3 H1 8070 2.432 2.474 4.542 -0.1708 -0.9503 -1.4829 2609TIP3 H2 8071 2.383 2.614 4.510 1.2037 0.3895 1.7775 2610TIP3 OH2 8072 0.138 4.410 3.532 0.2538 -0.1295 -0.1389 2610TIP3 H1 8073 0.138 4.325 3.487 -0.0400 -0.0476 -0.3004 2610TIP3 H2 8074 0.166 4.472 3.466 -0.8712 0.0955 -0.4283 2611TIP3 OH2 8075 3.329 2.841 1.224 -0.2316 0.3818 0.1688 2611TIP3 H1 8076 3.254 2.858 1.167 0.8665 -0.0866 -1.4837 2611TIP3 H2 8077 3.321 2.750 1.249 -0.4210 0.4337 0.2921 2612TIP3 OH2 8078 0.173 0.325 4.590 0.2742 0.4269 -1.1602 2612TIP3 H1 8079 0.209 0.245 4.552 -1.3775 -0.3934 -1.0700 2612TIP3 H2 8080 0.142 0.375 4.515 1.8540 1.3196 -1.2716 2613TIP3 OH2 8081 4.414 4.319 2.497 0.5990 -0.2415 -0.2654 2613TIP3 H1 8082 4.414 4.223 2.491 0.1652 -0.2991 0.5229 2613TIP3 H2 8083 4.433 4.337 2.589 -1.4455 0.3654 0.0889 2614TIP3 OH2 8084 3.609 2.241 3.976 -0.0676 -0.0928 0.0515 2614TIP3 H1 8085 3.703 2.258 3.976 -0.5034 2.9875 -0.5460 2614TIP3 H2 8086 3.587 2.221 4.067 0.7955 2.1504 0.8129 2615TIP3 OH2 8087 1.020 0.785 1.230 -0.0324 0.2482 -0.0443 2615TIP3 H1 8088 0.941 0.813 1.277 0.6550 -0.7333 1.7963 2615TIP3 H2 8089 1.085 0.852 1.248 0.1961 -0.0663 0.3257 2616TIP3 OH2 8090 0.532 3.495 3.666 -0.1910 0.5999 -0.3985 2616TIP3 H1 8091 0.620 3.477 3.700 -1.2563 -2.1879 1.1790 2616TIP3 H2 8092 0.502 3.571 3.717 0.3370 -0.0460 0.9199 2617TIP3 OH2 8093 3.076 2.339 4.055 -0.6584 0.4227 -0.2303 2617TIP3 H1 8094 3.011 2.274 4.082 -1.4332 0.5767 -1.6158 2617TIP3 H2 8095 3.140 2.290 4.005 0.1103 0.3437 0.7877 2618TIP3 OH2 8096 4.689 1.279 3.307 0.5523 0.3250 0.1234 2618TIP3 H1 8097 4.701 1.368 3.340 -0.1162 -0.1866 1.8602 2618TIP3 H2 8098 4.595 1.263 3.317 0.8556 -1.0031 1.0031 2619TIP3 OH2 8099 3.432 1.247 3.577 -0.1818 0.2351 -0.1384 2619TIP3 H1 8100 3.476 1.176 3.625 0.5498 -0.6643 -2.0439 2619TIP3 H2 8101 3.343 1.247 3.611 0.7809 1.0071 2.6484 2620TIP3 OH2 8102 0.662 3.508 4.455 -1.0434 -0.1832 0.1359 2620TIP3 H1 8103 0.744 3.538 4.416 -1.6091 0.8550 -0.2871 2620TIP3 H2 8104 0.604 3.492 4.381 -1.5086 -0.0723 0.4730 2621TIP3 OH2 8105 3.712 4.805 2.800 0.3974 0.9269 -0.3310 2621TIP3 H1 8106 3.766 0.000 2.871 0.1932 -0.7838 0.7093 2621TIP3 H2 8107 3.623 4.833 2.822 0.3607 0.5528 0.0167 2622TIP3 OH2 8108 0.983 2.966 2.995 -0.2482 0.6486 -0.5009 2622TIP3 H1 8109 0.981 3.028 3.067 0.4773 -0.2224 0.2874 2622TIP3 H2 8110 0.892 2.959 2.967 -0.3631 1.9207 -0.4987 2623TIP3 OH2 8111 1.429 1.430 4.738 -0.1421 -0.0525 0.4101 2623TIP3 H1 8112 1.367 1.495 4.705 -0.2541 -0.2242 0.2807 2623TIP3 H2 8113 1.443 1.455 4.829 -0.5527 -0.1291 0.4958 2624TIP3 OH2 8114 4.279 2.014 4.400 0.4098 -0.8377 -0.1049 2624TIP3 H1 8115 4.316 2.014 4.488 -1.1217 -0.2126 0.5795 2624TIP3 H2 8116 4.186 2.034 4.413 0.5875 1.7490 -2.0484 2625TIP3 OH2 8117 2.295 1.053 2.663 0.4993 -0.2149 0.8862 2625TIP3 H1 8118 2.301 1.088 2.574 -2.0918 -0.7630 0.4358 2625TIP3 H2 8119 2.359 0.982 2.664 1.9433 1.0092 0.1107 2626TIP3 OH2 8120 1.570 2.170 2.776 0.8535 -0.1900 0.4736 2626TIP3 H1 8121 1.656 2.130 2.782 0.0411 -1.9557 1.2689 2626TIP3 H2 8122 1.570 2.216 2.692 2.5904 -0.0309 0.5218 2627TIP3 OH2 8123 4.128 0.959 4.396 -0.1160 0.6546 -0.7769 2627TIP3 H1 8124 4.167 1.018 4.460 0.5410 1.2848 -1.7259 2627TIP3 H2 8125 4.192 0.888 4.388 -0.7982 -0.0955 0.1937 2628TIP3 OH2 8126 1.936 3.647 0.423 -0.2256 -0.2646 0.0810 2628TIP3 H1 8127 2.025 3.684 0.420 -0.1681 -0.3947 0.2033 2628TIP3 H2 8128 1.904 3.669 0.510 -0.2267 -0.4246 0.1204 2629TIP3 OH2 8129 2.766 3.703 4.427 -0.2474 0.4673 0.4176 2629TIP3 H1 8130 2.778 3.630 4.366 1.6409 2.1544 -1.4071 2629TIP3 H2 8131 2.794 3.668 4.511 0.9856 -0.8527 -0.4860 2630TIP3 OH2 8132 2.734 4.757 0.731 0.4070 1.0176 -0.2886 2630TIP3 H1 8133 2.796 4.785 0.663 1.2923 -0.0403 0.0548 2630TIP3 H2 8134 2.762 4.805 0.809 -1.9940 4.0119 -1.0725 2631TIP3 OH2 8135 0.293 1.327 3.065 0.2014 -0.1036 0.3514 2631TIP3 H1 8136 0.251 1.410 3.043 -0.5201 -1.1287 -2.6906 2631TIP3 H2 8137 0.362 1.316 3.000 -1.5460 -3.0908 -1.2242 2632TIP3 OH2 8138 3.914 0.011 2.267 0.3650 -0.5152 0.4002 2632TIP3 H1 8139 3.842 0.067 2.236 1.8613 0.4696 -1.5439 2632TIP3 H2 8140 3.881 4.810 2.347 -1.9405 0.7236 0.1496 2633TIP3 OH2 8141 1.554 3.188 0.776 0.1921 -0.0503 0.2673 2633TIP3 H1 8142 1.553 3.165 0.683 1.6660 -1.5073 0.5578 2633TIP3 H2 8143 1.621 3.255 0.784 1.2641 -1.1146 0.4840 2634TIP3 OH2 8144 3.954 1.630 4.673 0.3441 -0.2576 -0.3636 2634TIP3 H1 8145 3.938 1.724 4.681 0.4348 -0.2546 -0.2191 2634TIP3 H2 8146 4.047 1.619 4.693 0.5820 -0.2521 -1.4011 2635TIP3 OH2 8147 0.583 2.126 4.056 0.4265 0.1574 -0.0955 2635TIP3 H1 8148 0.672 2.115 4.022 0.6305 -1.5917 0.8863 2635TIP3 H2 8149 0.540 2.182 3.992 1.8939 0.1013 -1.1933 2636TIP3 OH2 8150 0.591 4.383 0.804 -0.1678 0.7191 -0.2986 2636TIP3 H1 8151 0.612 4.293 0.778 -1.5942 0.1125 0.5396 2636TIP3 H2 8152 0.570 4.377 0.897 -1.5567 1.6922 -0.5270 2637TIP3 OH2 8153 0.732 1.137 3.545 -0.0463 0.6478 0.3291 2637TIP3 H1 8154 0.710 1.230 3.552 2.1563 1.1417 1.5027 2637TIP3 H2 8155 0.824 1.136 3.519 -0.2928 -1.2422 -0.6606 2638TIP3 OH2 8156 1.293 0.687 2.812 -0.3398 -0.6585 0.1286 2638TIP3 H1 8157 1.377 0.731 2.823 -1.2931 1.3015 0.0403 2638TIP3 H2 8158 1.309 0.597 2.839 1.4601 -0.0029 1.4473 2639TIP3 OH2 8159 0.119 3.036 0.154 0.1048 0.4145 0.5745 2639TIP3 H1 8160 0.057 2.999 0.092 -3.2883 3.6623 1.6811 2639TIP3 H2 8161 0.104 2.988 0.235 0.0123 0.2869 0.4810 2640TIP3 OH2 8162 0.534 0.477 2.179 0.0846 0.2461 0.0835 2640TIP3 H1 8163 0.500 0.478 2.268 0.1764 1.9772 0.1183 2640TIP3 H2 8164 0.594 0.551 2.174 -1.6065 1.5840 -2.0326 2641TIP3 OH2 8165 2.178 0.181 0.973 0.2398 -0.7151 -0.0635 2641TIP3 H1 8166 2.246 0.181 0.906 -0.3579 -1.6332 -0.7099 2641TIP3 H2 8167 2.096 0.190 0.924 -0.2493 -2.0013 0.4607 2642TIP3 OH2 8168 0.338 3.322 4.644 -0.4021 0.6192 0.2564 2642TIP3 H1 8169 0.363 3.293 4.556 -0.4567 -0.1378 0.4792 2642TIP3 H2 8170 0.246 3.296 4.652 -1.1016 2.7171 -0.2860 2643TIP3 OH2 8171 2.321 2.649 1.561 -0.6294 -0.2195 0.3448 2643TIP3 H1 8172 2.301 2.567 1.517 0.1641 -1.0104 1.4224 2643TIP3 H2 8173 2.406 2.675 1.526 -1.1044 0.4423 -0.3755 2644TIP3 OH2 8174 1.855 1.628 2.102 -0.9815 -0.0227 -0.8941 2644TIP3 H1 8175 1.890 1.717 2.107 -0.6914 -0.0957 -1.5981 2644TIP3 H2 8176 1.917 1.581 2.046 -1.1729 -0.6492 -0.5845 2645TIP3 OH2 8177 3.553 4.059 2.830 0.4892 -0.6124 0.5027 2645TIP3 H1 8178 3.528 4.003 2.757 1.4946 0.7366 -0.9563 2645TIP3 H2 8179 3.475 4.113 2.847 -0.3063 -2.0358 1.5790 2646TIP3 OH2 8180 2.273 1.875 3.258 -1.1392 0.2215 0.1309 2646TIP3 H1 8181 2.198 1.869 3.317 -0.2214 1.5714 1.5286 2646TIP3 H2 8182 2.337 1.927 3.307 0.7650 -0.9880 -0.9518 2647TIP3 OH2 8183 0.547 0.210 4.279 -0.2408 -0.2705 -0.4611 2647TIP3 H1 8184 0.598 0.146 4.230 -0.2132 -1.1104 0.6227 2647TIP3 H2 8185 0.579 0.202 4.369 0.0695 1.5889 -0.3759 2648TIP3 OH2 8186 0.071 3.913 1.228 0.3511 -0.4000 -0.3102 2648TIP3 H1 8187 0.119 3.925 1.310 -0.0153 0.3025 -0.1872 2648TIP3 H2 8188 0.127 3.952 1.162 0.0284 0.3032 -0.1845 2649TIP3 OH2 8189 4.415 4.081 3.494 0.1600 0.3318 -0.2507 2649TIP3 H1 8190 4.402 4.157 3.437 -0.7691 0.5900 0.2807 2649TIP3 H2 8191 4.457 4.116 3.572 3.5283 -0.3711 -1.6097 2650TIP3 OH2 8192 1.923 2.938 2.533 -0.1249 0.1511 0.4502 2650TIP3 H1 8193 1.838 2.982 2.532 0.0247 0.4498 -0.5268 2650TIP3 H2 8194 1.939 2.915 2.441 1.9721 2.3045 0.1728 2651TIP3 OH2 8195 3.721 2.609 1.386 0.2406 0.6555 0.1721 2651TIP3 H1 8196 3.660 2.680 1.371 -0.8254 -0.5415 -1.5659 2651TIP3 H2 8197 3.719 2.558 1.305 1.3125 -1.0852 1.1685 2652TIP3 OH2 8198 3.186 1.460 0.263 -0.3829 -0.3288 0.2182 2652TIP3 H1 8199 3.107 1.488 0.309 -0.8354 -1.0242 -0.1111 2652TIP3 H2 8200 3.154 1.430 0.177 0.0428 -1.9818 0.6043 2653TIP3 OH2 8201 3.012 2.386 0.429 0.1584 0.1044 -0.6161 2653TIP3 H1 8202 3.007 2.434 0.512 -0.4971 3.0582 -2.2074 2653TIP3 H2 8203 2.927 2.342 0.422 0.3523 -0.4663 0.3906 2654TIP3 OH2 8204 3.950 4.753 4.221 -0.5112 0.8315 -0.3099 2654TIP3 H1 8205 3.925 4.825 4.278 -1.4687 0.1763 0.1397 2654TIP3 H2 8206 4.007 4.697 4.274 1.5002 1.9972 -1.1374 2655TIP3 OH2 8207 1.936 1.472 3.717 -0.1109 -0.0526 0.1701 2655TIP3 H1 8208 1.996 1.508 3.652 -1.0597 -0.5860 -1.0268 2655TIP3 H2 8209 1.872 1.422 3.667 -2.6592 1.9514 1.1726 2656TIP3 OH2 8210 0.532 0.606 3.675 0.1642 -0.0600 0.4655 2656TIP3 H1 8211 0.451 0.616 3.725 0.0563 3.4854 -0.1593 2656TIP3 H2 8212 0.601 0.617 3.739 0.1108 -0.0921 0.5287 2657TIP3 OH2 8213 3.907 3.264 3.622 -0.5932 0.6133 0.2599 2657TIP3 H1 8214 3.854 3.336 3.588 0.2236 0.8521 -0.5540 2657TIP3 H2 8215 3.905 3.198 3.554 -0.2132 0.4472 0.4043 2658TIP3 OH2 8216 3.703 2.340 3.207 -0.0232 -0.9235 0.2417 2658TIP3 H1 8217 3.714 2.280 3.133 1.3529 0.9529 -1.1657 2658TIP3 H2 8218 3.707 2.284 3.285 2.1958 -2.5591 -0.9636 2659TIP3 OH2 8219 1.545 3.807 4.680 -0.1405 0.4059 -0.7455 2659TIP3 H1 8220 1.466 3.806 4.625 -0.9875 0.6908 0.4353 2659TIP3 H2 8221 1.537 3.888 4.731 0.6315 0.1408 -0.2009 2660TIP3 OH2 8222 0.065 1.103 2.347 -0.5981 0.3567 0.3222 2660TIP3 H1 8223 0.085 1.010 2.337 0.5585 0.6454 -0.2261 2660TIP3 H2 8224 0.137 1.137 2.400 -1.3419 0.8260 1.0421 2661TIP3 OH2 8225 2.827 4.080 1.424 -0.3902 0.2188 -0.1569 2661TIP3 H1 8226 2.816 4.112 1.514 0.0074 -0.4155 0.1220 2661TIP3 H2 8227 2.759 4.014 1.414 0.0197 -0.2157 -0.0839 2662TIP3 OH2 8228 1.219 4.109 1.328 -0.4377 0.0471 0.9518 2662TIP3 H1 8229 1.232 4.016 1.309 -0.5135 0.1655 0.3037 2662TIP3 H2 8230 1.285 4.129 1.395 0.6498 -0.0991 -0.0560 2663TIP3 OH2 8231 3.655 4.829 3.840 0.3366 0.1369 -0.2969 2663TIP3 H1 8232 3.665 4.827 3.935 -1.6585 0.1412 -0.0369 2663TIP3 H2 8233 3.635 4.738 3.816 2.2617 -0.1524 -0.9332 2664TIP3 OH2 8234 4.277 4.779 2.369 0.1187 0.4631 -0.0626 2664TIP3 H1 8235 4.289 4.728 2.289 0.8395 0.2140 0.2061 2664TIP3 H2 8236 4.182 4.795 2.372 -0.0673 -0.5131 -0.3575 2665TIP3 OH2 8237 3.251 1.932 3.276 -0.6447 -0.2282 -0.4604 2665TIP3 H1 8238 3.302 1.851 3.278 -0.5081 -0.1489 1.6174 2665TIP3 H2 8239 3.307 1.995 3.231 1.1545 -0.1584 1.7231 2666TIP3 OH2 8240 3.744 1.972 0.377 0.1517 -0.0618 0.2725 2666TIP3 H1 8241 3.734 1.877 0.384 0.1472 0.0098 1.4851 2666TIP3 H2 8242 3.676 2.007 0.434 -0.0324 0.6877 -0.3928 2667TIP3 OH2 8243 3.781 0.484 4.141 -0.2608 0.2468 -0.2541 2667TIP3 H1 8244 3.742 0.400 4.166 -2.6706 1.7442 1.5752 2667TIP3 H2 8245 3.831 0.511 4.218 -1.8910 1.7065 0.3659 2668TIP3 OH2 8246 4.119 3.935 4.245 -0.0870 -0.3217 0.3402 2668TIP3 H1 8247 4.171 3.890 4.178 -0.1095 0.3199 -0.1230 2668TIP3 H2 8248 4.183 3.975 4.303 0.0504 1.9299 -1.1967 2669TIP3 OH2 8249 1.032 4.236 1.788 0.4749 0.0556 -0.0891 2669TIP3 H1 8250 1.043 4.255 1.695 -1.4955 0.9106 -0.1984 2669TIP3 H2 8251 1.001 4.318 1.825 -2.5157 -1.2312 0.5597 2670TIP3 OH2 8252 3.194 2.130 0.779 -0.3958 -0.2690 -0.1408 2670TIP3 H1 8253 3.225 2.056 0.831 -2.6094 -1.4424 -0.3992 2670TIP3 H2 8254 3.159 2.191 0.844 -2.9959 -1.6534 -0.1364 2671TIP3 OH2 8255 2.817 2.641 3.738 -0.3738 -0.1079 0.1774 2671TIP3 H1 8256 2.856 2.714 3.786 -1.3566 1.3759 -1.1790 2671TIP3 H2 8257 2.869 2.635 3.658 -0.8115 -0.3546 -0.0886 2672TIP3 OH2 8258 2.909 1.767 4.194 0.0111 0.4992 0.4275 2672TIP3 H1 8259 2.854 1.802 4.124 0.5317 1.7715 0.6303 2672TIP3 H2 8260 2.993 1.812 4.184 1.0940 -1.4852 0.0489 2673TIP3 OH2 8261 3.001 1.399 2.105 0.7545 -0.6330 0.0792 2673TIP3 H1 8262 3.052 1.329 2.064 1.6585 0.2139 -0.2665 2673TIP3 H2 8263 2.953 1.355 2.175 -1.0403 -2.2005 -1.9588 2674TIP3 OH2 8264 3.198 3.746 2.721 0.1444 -0.1469 0.1171 2674TIP3 H1 8265 3.120 3.692 2.732 -0.0618 0.2368 0.5722 2674TIP3 H2 8266 3.255 3.722 2.794 -0.0060 0.3413 0.4020 2675TIP3 OH2 8267 2.692 0.608 4.500 -0.6052 -0.6166 0.2773 2675TIP3 H1 8268 2.710 0.649 4.415 -1.6821 -0.2338 0.2037 2675TIP3 H2 8269 2.613 0.556 4.485 -0.9172 -0.3933 1.0853 2676TIP3 OH2 8270 0.325 2.132 3.644 0.0305 0.4012 -0.0394 2676TIP3 H1 8271 0.238 2.151 3.680 0.5453 1.7041 0.6056 2676TIP3 H2 8272 0.333 2.037 3.649 -0.5611 0.4132 1.8490 2677TIP3 OH2 8273 3.420 1.617 2.841 -0.3982 -0.8029 0.1815 2677TIP3 H1 8274 3.483 1.546 2.831 -0.2472 -0.5707 -0.5434 2677TIP3 H2 8275 3.396 1.615 2.934 1.8630 0.1097 0.8466 2678TIP3 OH2 8276 2.724 4.789 4.277 0.0029 0.4366 0.2768 2678TIP3 H1 8277 2.767 4.786 4.192 0.4639 -0.7684 0.5361 2678TIP3 H2 8278 2.720 0.043 4.299 -1.4069 0.9111 -1.6873 2679TIP3 OH2 8279 4.035 1.036 4.142 -0.5888 0.1105 0.4549 2679TIP3 H1 8280 3.952 1.083 4.152 -1.3920 -1.0582 -0.3835 2679TIP3 H2 8281 4.043 0.986 4.223 -1.9060 -1.5237 -0.3555 2680TIP3 OH2 8282 3.319 4.400 4.131 0.4830 -0.0996 0.2388 2680TIP3 H1 8283 3.395 4.459 4.134 0.7629 -0.4681 0.4261 2680TIP3 H2 8284 3.349 4.320 4.173 -0.3831 0.1760 1.4743 2681TIP3 OH2 8285 4.080 3.522 0.804 0.0809 -0.7676 -0.1948 2681TIP3 H1 8286 4.020 3.463 0.850 -1.7064 1.0563 -0.0881 2681TIP3 H2 8287 4.099 3.591 0.866 0.9956 -0.4459 -0.8112 2682TIP3 OH2 8288 0.823 0.864 3.018 -0.0656 -0.3221 0.4969 2682TIP3 H1 8289 0.865 0.824 3.095 -0.1494 0.8632 1.1759 2682TIP3 H2 8290 0.884 0.932 2.990 0.7609 -1.7807 -1.5265 2683TIP3 OH2 8291 3.060 2.243 1.479 -0.1562 0.0962 0.0301 2683TIP3 H1 8292 2.981 2.191 1.468 0.1272 -0.0084 -1.7007 2683TIP3 H2 8293 3.073 2.286 1.395 -0.2185 2.7871 1.2934 2684TIP3 OH2 8294 3.836 0.182 1.974 -0.0584 0.4579 0.1277 2684TIP3 H1 8295 3.824 0.273 1.948 0.9074 0.5006 -0.1953 2684TIP3 H2 8296 3.765 0.166 2.037 -0.5385 1.2752 -0.1861 2685TIP3 OH2 8297 1.121 3.166 2.451 0.0421 0.3463 -0.3473 2685TIP3 H1 8298 1.185 3.171 2.522 1.2824 1.2808 -1.4655 2685TIP3 H2 8299 1.065 3.243 2.463 0.2838 0.5324 -0.4025 2686TIP3 OH2 8300 2.821 1.308 1.802 -0.3415 -0.3191 -0.1371 2686TIP3 H1 8301 2.753 1.276 1.862 -1.3020 0.3229 -0.8468 2686TIP3 H2 8302 2.775 1.320 1.719 0.6391 0.1885 -0.6217 2687TIP3 OH2 8303 4.775 1.152 4.447 -0.0563 0.4966 0.2695 2687TIP3 H1 8304 4.712 1.104 4.501 -0.7334 1.3167 0.2412 2687TIP3 H2 8305 4.824 1.085 4.401 -0.7211 -0.1731 0.5184 2688TIP3 OH2 8306 2.147 2.668 2.576 0.4207 -0.0864 -0.0710 2688TIP3 H1 8307 2.144 2.637 2.486 -0.8982 -0.6472 0.1481 2688TIP3 H2 8308 2.233 2.709 2.584 0.8565 -0.6915 -1.3592 2689TIP3 OH2 8309 0.482 3.650 0.033 -0.0582 0.0204 0.3172 2689TIP3 H1 8310 0.425 3.669 4.797 -2.2005 1.6631 2.2342 2689TIP3 H2 8311 0.521 3.735 0.056 2.3433 -0.8498 -0.1970 2690TIP3 OH2 8312 3.378 4.603 2.136 0.3061 -0.5304 -0.3428 2690TIP3 H1 8313 3.369 4.540 2.207 2.2491 -0.8097 -0.3007 2690TIP3 H2 8314 3.352 4.687 2.176 -1.8051 -1.1709 -0.2665 2691TIP3 OH2 8315 3.942 0.481 4.370 -0.3707 0.1003 0.4392 2691TIP3 H1 8316 4.035 0.477 4.393 -0.4663 0.4402 0.8803 2691TIP3 H2 8317 3.903 0.406 4.415 -0.2516 -0.2572 -0.0415 2692TIP3 OH2 8318 2.024 0.821 4.706 0.1614 1.1630 0.3587 2692TIP3 H1 8319 1.976 0.821 4.788 1.7556 -0.1573 1.3536 2692TIP3 H2 8320 2.003 0.738 4.665 0.3487 1.2672 0.0468 2693TIP3 OH2 8321 4.651 2.939 3.379 0.0871 -0.2971 0.4928 2693TIP3 H1 8322 4.641 2.892 3.296 0.8202 -0.8428 0.7174 2693TIP3 H2 8323 4.659 3.031 3.353 -2.5452 -0.0844 0.1080 2694TIP3 OH2 8324 3.053 2.172 2.756 0.3886 0.6516 0.4848 2694TIP3 H1 8325 3.022 2.156 2.845 1.0283 -0.9703 0.4551 2694TIP3 H2 8326 2.979 2.149 2.700 -0.2212 2.2606 0.5948 2695TIP3 OH2 8327 1.805 0.697 2.472 -0.3293 -0.2759 0.0673 2695TIP3 H1 8328 1.888 0.744 2.474 -1.0743 1.1612 -1.1210 2695TIP3 H2 8329 1.774 0.701 2.563 -0.0349 0.9359 0.1390 2696TIP3 OH2 8330 3.925 1.320 3.249 0.7743 -0.3317 0.5434 2696TIP3 H1 8331 3.866 1.257 3.291 0.5590 -1.4137 -1.2807 2696TIP3 H2 8332 3.973 1.268 3.184 0.0892 1.5079 -1.5258 2697TIP3 OH2 8333 0.960 0.276 3.756 -0.8607 0.2010 0.4147 2697TIP3 H1 8334 0.962 0.294 3.850 -1.8016 0.7002 0.3621 2697TIP3 H2 8335 0.891 0.210 3.746 2.0041 -3.0485 0.5023 2698TIP3 OH2 8336 0.092 2.625 2.877 -0.3191 -0.6585 -0.7964 2698TIP3 H1 8337 0.085 2.530 2.868 -1.6615 -0.6257 -0.3778 2698TIP3 H2 8338 0.122 2.638 2.967 -1.0810 -0.6887 -0.5241 2699TIP3 OH2 8339 0.987 1.078 2.996 -0.6786 0.0491 0.0932 2699TIP3 H1 8340 1.012 1.077 2.904 0.6016 -1.5666 0.4200 2699TIP3 H2 8341 1.069 1.072 3.044 -1.2452 1.7766 1.4140 2700TIP3 OH2 8342 3.229 1.092 2.571 0.1880 -0.7638 -0.2140 2700TIP3 H1 8343 3.190 1.138 2.497 -1.5458 -3.2832 -0.9709 2700TIP3 H2 8344 3.163 1.098 2.640 0.5804 -0.8587 0.1745 2701TIP3 OH2 8345 3.942 2.270 1.612 0.5234 0.4717 -0.2777 2701TIP3 H1 8346 3.961 2.314 1.529 -0.6171 1.0533 -0.2442 2701TIP3 H2 8347 3.897 2.189 1.586 -0.3511 0.9268 -0.2232 2702TIP3 OH2 8348 4.165 3.355 2.647 0.3472 0.1632 0.0855 2702TIP3 H1 8349 4.244 3.399 2.615 0.4396 0.3705 0.5858 2702TIP3 H2 8350 4.101 3.425 2.658 -0.1052 -0.0844 -0.8873 2703TIP3 OH2 8351 4.623 3.860 2.025 -0.0268 -0.5365 -0.1510 2703TIP3 H1 8352 4.565 3.831 2.096 1.0884 -1.6175 0.3545 2703TIP3 H2 8353 4.563 3.883 1.954 -1.0971 -1.7452 0.3067 2704TIP3 OH2 8354 2.474 0.298 1.315 -0.0764 0.0814 -0.1103 2704TIP3 H1 8355 2.454 0.221 1.261 -2.1034 1.9352 -2.1838 2704TIP3 H2 8356 2.509 0.362 1.253 0.9038 1.1049 1.4492 2705TIP3 OH2 8357 0.997 3.994 2.141 -0.2316 -0.1388 0.1526 2705TIP3 H1 8358 0.990 3.975 2.047 0.6421 0.3477 -0.0178 2705TIP3 H2 8359 1.088 3.974 2.163 0.7888 3.5189 -0.0137 2706TIP3 OH2 8360 1.450 1.798 0.049 0.3568 -0.0207 -0.2700 2706TIP3 H1 8361 1.483 1.758 0.130 -0.3939 0.5897 0.3540 2706TIP3 H2 8362 1.529 1.831 0.006 1.3256 -3.9139 -1.8819 2707TIP3 OH2 8363 4.836 3.224 1.685 0.1489 -0.0802 -0.2062 2707TIP3 H1 8364 0.062 3.159 1.657 -0.5056 -0.9585 0.2742 2707TIP3 H2 8365 0.050 3.301 1.708 0.8575 -0.0628 -1.7364 2708TIP3 OH2 8366 1.339 2.039 0.121 -0.1184 -0.1932 -0.0760 2708TIP3 H1 8367 1.360 2.089 0.042 0.0299 0.8323 0.5897 2708TIP3 H2 8368 1.370 1.951 0.103 0.0223 0.0603 -1.1165 2709TIP3 OH2 8369 0.870 3.319 3.220 0.2539 0.0955 0.3738 2709TIP3 H1 8370 0.934 3.248 3.217 -0.7012 -0.8504 1.4020 2709TIP3 H2 8371 0.842 3.322 3.312 -0.4232 1.1738 0.1499 2710TIP3 OH2 8372 4.349 1.369 3.193 -0.1338 -0.5414 0.1072 2710TIP3 H1 8373 4.366 1.379 3.100 -2.0946 1.3641 -0.1283 2710TIP3 H2 8374 4.256 1.346 3.198 -0.0094 -0.8553 1.5982 2711TIP3 OH2 8375 4.470 1.648 2.308 -0.6556 0.3241 0.5146 2711TIP3 H1 8376 4.439 1.717 2.249 -0.3021 1.8403 1.9956 2711TIP3 H2 8377 4.519 1.588 2.252 -0.0302 1.8878 -0.6786 2712TIP3 OH2 8378 4.019 2.862 0.915 0.0055 -0.3495 0.3042 2712TIP3 H1 8379 4.019 2.927 0.985 0.0052 0.5802 -0.5367 2712TIP3 H2 8380 3.929 2.863 0.882 0.1677 -0.2849 -0.1488 2713TIP3 OH2 8381 3.110 3.615 3.363 -0.3225 -0.7249 -0.5679 2713TIP3 H1 8382 3.200 3.639 3.384 1.1131 -3.4218 -2.9297 2713TIP3 H2 8383 3.090 3.665 3.284 -2.3271 2.4619 1.7199 2714TIP3 OH2 8384 1.025 3.790 0.648 -0.2158 -0.3281 -0.3349 2714TIP3 H1 8385 1.070 3.725 0.594 1.2707 1.1939 -1.0190 2714TIP3 H2 8386 0.986 3.738 0.719 0.5364 -2.0120 -1.0817 2715TIP3 OH2 8387 0.561 3.972 1.341 -0.3365 -1.0678 0.3055 2715TIP3 H1 8388 0.617 4.018 1.278 -0.2581 0.1716 1.2414 2715TIP3 H2 8389 0.474 3.974 1.302 -0.5564 0.8881 0.8024 2716TIP3 OH2 8390 2.733 3.417 1.323 -0.1218 -0.1096 -0.0971 2716TIP3 H1 8391 2.811 3.363 1.308 0.2353 0.5748 -0.7906 2716TIP3 H2 8392 2.758 3.504 1.293 -0.0822 0.9062 2.6190 2717TIP3 OH2 8393 0.721 3.288 1.582 -0.4579 0.6907 0.8179 2717TIP3 H1 8394 0.641 3.292 1.530 -0.9343 -0.3631 1.4235 2717TIP3 H2 8395 0.783 3.239 1.528 -0.0041 1.9846 0.1143 2718TIP3 OH2 8396 4.615 0.933 4.768 -0.5516 0.2207 -0.8264 2718TIP3 H1 8397 4.537 0.885 4.739 0.0990 -1.1627 -0.3916 2718TIP3 H2 8398 4.583 0.994 4.834 -1.3756 0.2283 -1.2249 2719TIP3 OH2 8399 0.099 2.359 2.832 0.1609 -0.2984 0.0127 2719TIP3 H1 8400 0.125 2.404 2.752 0.9788 -0.1305 0.3638 2719TIP3 H2 8401 0.159 2.286 2.840 1.0637 0.5319 1.2333 2720TIP3 OH2 8402 2.444 3.217 0.778 -0.4890 0.3209 0.0153 2720TIP3 H1 8403 2.523 3.163 0.784 -0.4881 0.4524 1.5822 2720TIP3 H2 8404 2.462 3.278 0.706 0.6653 0.0748 0.0799 2721TIP3 OH2 8405 2.403 3.044 4.315 -0.1201 -0.1792 -0.0607 2721TIP3 H1 8406 2.325 3.063 4.368 0.7256 2.0933 0.4683 2721TIP3 H2 8407 2.469 3.106 4.346 1.8138 -1.7821 -0.7627 2722TIP3 OH2 8408 4.205 1.373 1.409 0.3797 0.2175 -0.4681 2722TIP3 H1 8409 4.273 1.317 1.447 -0.1604 0.8310 1.5110 2722TIP3 H2 8410 4.163 1.319 1.343 1.3412 -0.9158 -0.1833 2723TIP3 OH2 8411 1.244 1.680 1.286 0.1397 -0.7430 -0.4852 2723TIP3 H1 8412 1.181 1.752 1.288 -0.4007 -1.1485 -1.7376 2723TIP3 H2 8413 1.248 1.655 1.194 1.4019 -1.3796 -0.2800 2724TIP3 OH2 8414 1.825 3.706 2.593 -0.3985 0.3477 -0.0747 2724TIP3 H1 8415 1.752 3.714 2.532 -0.0167 0.9974 -0.4648 2724TIP3 H2 8416 1.874 3.787 2.583 1.4969 -0.8467 -1.2987 2725TIP3 OH2 8417 4.078 2.392 3.103 0.1695 -0.3863 -1.1301 2725TIP3 H1 8418 4.129 2.311 3.097 1.7887 0.3946 1.0150 2725TIP3 H2 8419 4.007 2.372 3.163 2.6409 0.6056 2.4463 2726TIP3 OH2 8420 2.991 4.122 3.912 0.0572 -0.1028 -0.5024 2726TIP3 H1 8421 3.023 4.212 3.898 0.5171 -0.2124 -0.1858 2726TIP3 H2 8422 3.054 4.084 3.974 0.1359 -0.7945 -0.9936 2727TIP3 OH2 8423 2.935 0.920 1.410 -0.2862 -0.2586 -0.3736 2727TIP3 H1 8424 2.936 0.877 1.324 -1.7013 -0.4181 -0.3452 2727TIP3 H2 8425 3.027 0.926 1.435 -0.0054 -4.0715 0.0161 2728TIP3 OH2 8426 2.483 1.054 3.663 -0.4206 -0.1089 0.0119 2728TIP3 H1 8427 2.553 1.087 3.607 -0.9094 -0.8953 -1.0973 2728TIP3 H2 8428 2.527 0.997 3.726 -0.2005 -2.1024 -1.8313 2729TIP3 OH2 8429 0.590 3.139 1.262 0.2800 0.2154 -0.0092 2729TIP3 H1 8430 0.592 3.227 1.225 -1.6410 0.1747 -0.3180 2729TIP3 H2 8431 0.516 3.140 1.324 0.8757 -0.8837 0.7678 2730TIP3 OH2 8432 0.996 2.897 1.839 0.4627 -0.0392 0.5772 2730TIP3 H1 8433 0.910 2.938 1.838 0.8807 0.8710 -0.1635 2730TIP3 H2 8434 1.055 2.967 1.869 1.1799 -0.1112 -0.6108 2731TIP3 OH2 8435 2.896 3.790 0.126 -0.4193 -0.5909 -0.7302 2731TIP3 H1 8436 2.941 3.854 0.181 0.9585 -1.7003 -0.5062 2731TIP3 H2 8437 2.967 3.744 0.081 -1.3367 -2.2738 -0.5248 2732TIP3 OH2 8438 4.319 4.722 0.144 -0.0024 0.3214 -0.3239 2732TIP3 H1 8439 4.259 4.782 0.188 1.8866 2.3305 -0.3235 2732TIP3 H2 8440 4.359 4.774 0.075 0.2638 -1.5464 -1.6532 2733TIP3 OH2 8441 0.960 3.757 4.634 -0.3945 0.2853 -0.3046 2733TIP3 H1 8442 1.019 3.799 4.697 1.4955 -0.5025 -1.4709 2733TIP3 H2 8443 0.930 3.829 4.578 -2.1209 1.0041 1.4200 2734TIP3 OH2 8444 1.852 3.479 2.228 -0.2633 0.0281 0.1322 2734TIP3 H1 8445 1.940 3.444 2.213 -0.6988 -0.9830 -0.2036 2734TIP3 H2 8446 1.801 3.402 2.255 -1.3665 0.3161 -1.0445 2735TIP3 OH2 8447 2.849 2.627 2.616 0.1005 -0.2074 -0.2912 2735TIP3 H1 8448 2.940 2.642 2.643 -0.3116 1.1727 0.4334 2735TIP3 H2 8449 2.838 2.684 2.539 -1.0551 2.3364 1.5966 2736TIP3 OH2 8450 2.547 1.641 4.430 0.3004 -0.0239 0.7652 2736TIP3 H1 8451 2.567 1.565 4.375 -0.3438 1.3528 -1.5385 2736TIP3 H2 8452 2.593 1.714 4.388 -1.2134 1.3214 1.3216 2737TIP3 OH2 8453 3.608 2.105 2.299 -0.4585 -0.2179 -1.2851 2737TIP3 H1 8454 3.669 2.164 2.256 0.0148 -0.2663 -0.6959 2737TIP3 H2 8455 3.612 2.024 2.249 -0.0788 -0.2023 -1.2785 2738TIP3 OH2 8456 0.853 2.800 0.944 0.2627 -0.1284 0.5564 2738TIP3 H1 8457 0.784 2.763 0.998 0.9927 -0.5277 1.2248 2738TIP3 H2 8458 0.818 2.885 0.917 -0.7822 -0.6213 0.2789 2739TIP3 OH2 8459 3.253 3.426 0.801 0.2258 0.0559 -0.4032 2739TIP3 H1 8460 3.211 3.512 0.802 -2.2687 -1.0957 -0.4298 2739TIP3 H2 8461 3.262 3.405 0.708 -1.3809 -0.6902 -0.4168 2740TIP3 OH2 8462 1.859 2.741 1.632 -0.3302 -0.0359 0.2083 2740TIP3 H1 8463 1.937 2.774 1.587 1.5056 -2.3468 1.4644 2740TIP3 H2 8464 1.808 2.698 1.563 0.1540 0.3624 -0.4112 2741TIP3 OH2 8465 1.941 4.168 0.097 0.5786 -0.4358 0.6903 2741TIP3 H1 8466 1.999 4.092 0.094 2.3223 0.8550 -1.8614 2741TIP3 H2 8467 1.998 4.240 0.122 -0.8865 0.2153 2.3284 2742TIP3 OH2 8468 1.370 2.516 2.504 0.3752 -0.0034 0.6317 2742TIP3 H1 8469 1.329 2.584 2.450 1.3698 0.5383 0.5344 2742TIP3 H2 8470 1.312 2.440 2.494 -0.0736 0.4323 -0.2756 2743TIP3 OH2 8471 0.226 3.047 3.739 -0.0792 0.4647 0.5023 2743TIP3 H1 8472 0.160 3.008 3.680 -0.0243 0.2165 0.6025 2743TIP3 H2 8473 0.282 3.099 3.681 2.4186 -2.8707 -0.4126 2744TIP3 OH2 8474 0.205 3.328 0.308 -0.5540 -0.6545 0.8260 2744TIP3 H1 8475 0.143 3.260 0.333 -0.6726 -0.8906 -0.0746 2744TIP3 H2 8476 0.167 3.367 0.229 0.0159 -0.2216 0.7621 2745TIP3 OH2 8477 4.824 2.169 0.507 -0.1970 0.3380 -0.1406 2745TIP3 H1 8478 0.056 2.198 0.565 -0.5667 -0.1548 0.5722 2745TIP3 H2 8479 4.779 2.100 0.556 -1.3171 0.7931 -0.4887 2746TIP3 OH2 8480 1.168 2.719 1.323 -0.2090 0.0487 0.0331 2746TIP3 H1 8481 1.190 2.740 1.413 -1.6950 1.0811 0.1849 2746TIP3 H2 8482 1.243 2.750 1.272 0.7009 -0.6774 0.8997 2747TIP3 OH2 8483 2.501 3.813 3.433 0.0290 -0.5188 -0.2369 2747TIP3 H1 8484 2.557 3.880 3.472 -1.3162 1.4939 -1.5502 2747TIP3 H2 8485 2.540 3.796 3.347 -0.4869 -0.2590 -0.5271 2748TIP3 OH2 8486 0.954 0.507 3.135 -0.1110 -0.3514 -0.3653 2748TIP3 H1 8487 0.984 0.598 3.124 -0.9941 0.0944 0.7307 2748TIP3 H2 8488 1.000 0.459 3.067 -1.7531 1.3954 -2.8892 2749TIP3 OH2 8489 3.553 3.392 0.388 -0.1683 -0.1480 0.4834 2749TIP3 H1 8490 3.460 3.387 0.410 0.2642 -0.4463 2.3660 2749TIP3 H2 8491 3.583 3.301 0.386 0.0010 -0.0897 -0.6545 2750TIP3 OH2 8492 0.214 3.506 2.132 0.2562 -0.7854 0.3700 2750TIP3 H1 8493 0.213 3.433 2.193 0.7535 -0.7599 0.4126 2750TIP3 H2 8494 0.293 3.556 2.155 0.3589 -0.6867 -0.1847 2751TIP3 OH2 8495 4.292 2.710 3.666 0.1247 0.0252 0.0537 2751TIP3 H1 8496 4.333 2.737 3.748 1.2012 -0.4978 -0.2899 2751TIP3 H2 8497 4.204 2.681 3.691 0.7319 -0.9331 1.1414 2752TIP3 OH2 8498 3.150 1.164 1.000 -0.1953 -0.2033 -0.4428 2752TIP3 H1 8499 3.167 1.106 1.074 0.2957 -0.2856 -0.6168 2752TIP3 H2 8500 3.062 1.199 1.016 0.2762 0.5356 0.6825 2753TIP3 OH2 8501 3.964 3.266 3.055 0.4866 0.5985 0.6518 2753TIP3 H1 8502 3.978 3.357 3.031 0.0791 0.2317 -1.0807 2753TIP3 H2 8503 3.988 3.216 2.977 -2.8459 -0.5288 0.1629 2754TIP3 OH2 8504 0.815 3.791 1.471 0.0495 0.1946 0.2966 2754TIP3 H1 8505 0.751 3.760 1.406 0.2311 0.0290 0.1957 2754TIP3 H2 8506 0.843 3.711 1.516 1.2637 0.0730 -0.6394 2755TIP3 OH2 8507 2.072 3.899 4.621 0.2735 0.1623 0.2365 2755TIP3 H1 8508 2.162 3.881 4.592 -0.4439 0.2461 -2.2263 2755TIP3 H2 8509 2.019 3.831 4.580 -0.7314 -0.5092 2.4868 2756TIP3 OH2 8510 2.530 2.010 1.910 0.3281 0.2100 -0.3620 2756TIP3 H1 8511 2.603 1.956 1.940 0.2939 -0.0008 -0.6495 2756TIP3 H2 8512 2.503 2.059 1.987 -0.6193 -1.2901 0.3248 2757TIP3 OH2 8513 2.300 2.538 3.796 -0.1981 0.1591 0.4929 2757TIP3 H1 8514 2.257 2.526 3.881 -1.5029 0.1039 -0.1586 2757TIP3 H2 8515 2.318 2.450 3.765 -1.9604 0.0839 -0.3865 2758TIP3 OH2 8516 1.047 2.657 4.179 -0.0512 -0.0115 0.2673 2758TIP3 H1 8517 0.995 2.643 4.258 0.3192 -0.8441 0.3751 2758TIP3 H2 8518 1.082 2.570 4.158 1.9415 0.6527 0.6387 2759TIP3 OH2 8519 3.141 0.340 4.752 -0.2745 0.2915 0.4618 2759TIP3 H1 8520 3.147 0.434 4.734 -0.2590 0.2301 0.1406 2759TIP3 H2 8521 3.220 0.303 4.712 -1.2007 -0.1150 -1.1129 2760TIP3 OH2 8522 2.734 3.919 4.755 0.2129 -0.7594 -0.0141 2760TIP3 H1 8523 2.806 3.865 4.789 0.7531 1.9309 3.6341 2760TIP3 H2 8524 2.771 4.007 4.750 -2.4193 0.4590 0.6090 2761TIP3 OH2 8525 4.766 1.101 2.101 0.0397 0.4318 -0.0969 2761TIP3 H1 8526 4.788 1.099 2.194 1.3849 0.5953 -0.3951 2761TIP3 H2 8527 4.760 1.009 2.075 -2.1517 0.3376 0.5205 2762TIP3 OH2 8528 0.004 3.224 0.464 -0.2535 -0.3450 0.3214 2762TIP3 H1 8529 0.004 3.131 0.486 1.8129 0.1224 2.7562 2762TIP3 H2 8530 4.759 3.256 0.497 -0.6728 -1.1854 0.1126 2763TIP3 OH2 8531 0.177 1.088 3.176 0.7493 0.0305 0.2202 2763TIP3 H1 8532 0.180 1.174 3.133 -0.7860 0.7084 1.3520 2763TIP3 H2 8533 0.265 1.053 3.168 0.5180 -0.0504 -3.7173 2764TIP3 OH2 8534 3.064 3.742 1.768 -0.3289 -0.3555 -0.2572 2764TIP3 H1 8535 3.027 3.665 1.812 -0.7267 0.2067 0.4080 2764TIP3 H2 8536 3.006 3.814 1.793 0.9716 0.4705 0.4885 2765TIP3 OH2 8537 2.234 2.714 4.526 -0.1353 -0.0072 0.1295 2765TIP3 H1 8538 2.160 2.653 4.526 -1.5339 1.5945 -0.2718 2765TIP3 H2 8539 2.235 2.749 4.437 0.0620 1.1722 0.5769 2766TIP3 OH2 8540 1.755 3.359 3.022 -0.0600 0.1273 0.0341 2766TIP3 H1 8541 1.774 3.278 2.975 0.9160 0.6362 -0.4773 2766TIP3 H2 8542 1.839 3.385 3.061 -0.0243 1.6176 -0.9579 2767TIP3 OH2 8543 3.887 2.578 0.480 -0.2741 0.0104 0.2137 2767TIP3 H1 8544 3.814 2.537 0.527 -1.3469 1.3005 -0.2592 2767TIP3 H2 8545 3.941 2.617 0.549 -1.6088 1.5312 0.4579 2768TIP3 OH2 8546 3.582 2.264 4.233 0.5915 0.0216 0.2390 2768TIP3 H1 8547 3.625 2.217 4.304 -1.8991 0.3645 2.1219 2768TIP3 H2 8548 3.582 2.356 4.261 -1.1403 0.0544 0.2656 2769TIP3 OH2 8549 0.327 0.629 3.249 0.4463 0.0385 0.0055 2769TIP3 H1 8550 0.350 0.666 3.164 -0.0413 1.7983 0.5893 2769TIP3 H2 8551 0.261 0.689 3.285 -2.5435 -2.8836 -0.0930 2770TIP3 OH2 8552 4.285 3.558 1.374 -0.7829 -0.2644 0.2059 2770TIP3 H1 8553 4.240 3.621 1.317 -0.4482 0.1829 0.4273 2770TIP3 H2 8554 4.378 3.580 1.365 -0.7183 -0.2520 0.8515 2771TIP3 OH2 8555 4.471 2.235 2.921 -0.1179 0.3493 -0.1321 2771TIP3 H1 8556 4.419 2.176 2.867 -1.4775 1.8402 -0.5427 2771TIP3 H2 8557 4.554 2.243 2.874 0.2699 -1.4914 0.1474 2772TIP3 OH2 8558 2.104 2.574 1.088 -0.1231 0.3177 -0.0456 2772TIP3 H1 8559 2.063 2.610 1.009 0.2325 1.2000 0.1592 2772TIP3 H2 8560 2.052 2.497 1.109 -2.8694 2.3786 1.2604 2773TIP3 OH2 8561 2.099 1.693 1.163 0.0772 0.0666 -0.3565 2773TIP3 H1 8562 2.022 1.675 1.109 -0.9072 1.6584 0.4576 2773TIP3 H2 8563 2.109 1.616 1.218 -0.0566 -0.7572 -1.4544 2774TIP3 OH2 8564 1.095 3.191 4.746 -0.4255 -0.2835 -0.0895 2774TIP3 H1 8565 1.107 3.117 4.806 0.4720 0.9959 1.4149 2774TIP3 H2 8566 1.168 3.185 4.685 0.8470 0.4277 1.2836 2775TIP3 OH2 8567 0.774 1.503 1.108 0.0511 -0.1795 0.7615 2775TIP3 H1 8568 0.775 1.596 1.131 -0.3160 0.1068 -0.2826 2775TIP3 H2 8569 0.858 1.488 1.065 0.4485 -0.5380 1.6468 2776TIP3 OH2 8570 1.434 4.704 2.784 -0.0469 0.2858 0.2172 2776TIP3 H1 8571 1.445 4.614 2.814 1.1256 0.7373 1.2173 2776TIP3 H2 8572 1.342 4.710 2.759 -0.0228 -1.3224 -0.3437 2777TIP3 OH2 8573 4.140 1.513 2.479 -0.3015 0.0849 -0.6649 2777TIP3 H1 8574 4.195 1.590 2.496 -1.7414 1.2597 -1.1279 2777TIP3 H2 8575 4.126 1.475 2.566 0.4985 0.2941 -0.4382 2778TIP3 OH2 8576 3.562 0.806 1.303 -0.3036 -0.2232 -0.4310 2778TIP3 H1 8577 3.526 0.786 1.217 -0.1794 1.1751 -0.8452 2778TIP3 H2 8578 3.639 0.749 1.311 -1.3970 -1.7472 -0.4025 2779TIP3 OH2 8579 3.481 0.958 4.463 0.4343 0.2171 0.3871 2779TIP3 H1 8580 3.395 0.929 4.434 0.3311 1.5551 -0.7611 2779TIP3 H2 8581 3.531 0.877 4.475 -0.3558 -0.5135 -0.9618 2780TIP3 OH2 8582 0.335 3.345 1.716 0.0371 0.0187 0.1446 2780TIP3 H1 8583 0.392 3.405 1.764 -0.3923 0.7261 -0.2062 2780TIP3 H2 8584 0.334 3.265 1.769 -0.4176 0.7769 1.3212 2781TIP3 OH2 8585 1.689 2.952 0.938 0.6185 0.3707 0.2888 2781TIP3 H1 8586 1.715 2.896 0.865 -4.4031 -1.4727 -0.4758 2781TIP3 H2 8587 1.625 3.013 0.900 -2.1007 -0.5894 2.8914 2782TIP3 OH2 8588 0.788 1.848 3.398 -0.1687 0.1342 0.1758 2782TIP3 H1 8589 0.814 1.844 3.306 0.3352 -0.6267 0.3457 2782TIP3 H2 8590 0.701 1.887 3.396 -1.1890 -2.0105 -0.8416 2783TIP3 OH2 8591 0.572 3.372 2.989 -0.2640 0.4334 0.6909 2783TIP3 H1 8592 0.502 3.395 3.050 1.6492 2.2107 2.4180 2783TIP3 H2 8593 0.613 3.295 3.027 -0.3340 0.3131 0.5237 2784TIP3 OH2 8594 0.823 3.123 1.890 -0.0630 0.2880 0.3203 2784TIP3 H1 8595 0.767 3.198 1.907 0.0156 0.0492 1.7461 2784TIP3 H2 8596 0.857 3.097 1.976 0.8578 -0.6446 -0.2869 2785TIP3 OH2 8597 2.682 4.004 0.263 0.4588 -0.1227 -0.4564 2785TIP3 H1 8598 2.682 4.026 0.170 1.3374 -0.9384 -0.6630 2785TIP3 H2 8599 2.733 4.074 0.304 -0.4421 0.5771 -0.4761 2786TIP3 OH2 8600 2.286 3.257 3.524 -0.0007 -0.1790 -0.6756 2786TIP3 H1 8601 2.320 3.256 3.614 0.3094 1.2449 -0.7467 2786TIP3 H2 8602 2.348 3.312 3.476 0.1235 -1.3312 -1.9026 2787TIP3 OH2 8603 0.018 0.791 0.722 0.4167 -0.5866 -0.5076 2787TIP3 H1 8604 0.099 0.742 0.735 -0.0521 -1.0681 0.7964 2787TIP3 H2 8605 0.044 0.883 0.729 0.7687 -0.7523 0.6205 2788TIP3 OH2 8606 0.163 1.685 4.814 0.4524 -0.2862 0.2521 2788TIP3 H1 8607 0.109 1.698 4.736 0.3157 0.0584 0.4058 2788TIP3 H2 8608 0.151 1.592 4.835 -0.6410 -0.0690 0.6877 2789TIP3 OH2 8609 3.288 3.249 0.140 0.0916 0.6011 -0.3245 2789TIP3 H1 8610 3.304 3.323 0.082 1.6637 0.2961 -0.3221 2789TIP3 H2 8611 3.281 3.173 0.082 -1.6729 0.7128 -0.3409 2790TIP3 OH2 8612 2.284 1.890 1.148 -0.5141 0.3676 -0.0147 2790TIP3 H1 8613 2.207 1.836 1.165 0.6670 -1.7976 -1.0425 2790TIP3 H2 8614 2.355 1.826 1.137 1.7549 2.2885 2.2457 2791TIP3 OH2 8615 3.774 2.731 3.305 0.5735 0.2186 -0.1228 2791TIP3 H1 8616 3.720 2.796 3.349 1.4655 0.8664 0.0178 2791TIP3 H2 8617 3.839 2.704 3.370 1.4615 0.6724 -0.7996 2792TIP3 OH2 8618 0.342 4.330 3.218 0.8111 0.1521 -0.1591 2792TIP3 H1 8619 0.273 4.293 3.273 0.4527 0.2147 -0.5680 2792TIP3 H2 8620 0.398 4.255 3.198 0.1713 -0.1523 -0.8537 2793TIP3 OH2 8621 3.099 2.403 1.246 0.1807 -0.5216 -0.0916 2793TIP3 H1 8622 3.158 2.477 1.263 -0.2769 -0.0879 -0.3538 2793TIP3 H2 8623 3.028 2.441 1.194 -0.4525 -0.9838 0.4136 2794TIP3 OH2 8624 0.124 0.131 4.789 0.1843 0.1893 0.3888 2794TIP3 H1 8625 0.040 0.138 4.835 0.2089 2.2848 0.1736 2794TIP3 H2 8626 0.129 0.208 4.734 1.1289 -1.2007 -1.6016 2795TIP3 OH2 8627 1.704 4.144 0.389 0.6112 0.3330 -0.3077 2795TIP3 H1 8628 1.685 4.149 0.296 -0.5439 -0.8741 -0.1694 2795TIP3 H2 8629 1.665 4.061 0.418 0.0620 1.1336 1.4285 2796TIP3 OH2 8630 2.835 1.053 3.150 -1.1332 0.6432 0.0833 2796TIP3 H1 8631 2.798 1.121 3.207 -3.3368 0.3037 -0.8559 2796TIP3 H2 8632 2.782 0.975 3.168 -2.0682 0.5887 -2.5701 2797TIP3 OH2 8633 4.636 1.022 3.971 -0.1109 0.4048 -0.5787 2797TIP3 H1 8634 4.613 1.101 4.021 -0.3417 1.0807 -1.6990 2797TIP3 H2 8635 4.587 0.952 4.013 -1.1594 1.1455 -0.5033 2798TIP3 OH2 8636 2.668 1.226 3.348 -0.9196 0.4894 -0.2163 2798TIP3 H1 8637 2.619 1.210 3.268 -0.1693 1.8286 -0.9805 2798TIP3 H2 8638 2.682 1.321 3.349 2.7332 0.0942 -0.7500 2799TIP3 OH2 8639 1.126 2.411 2.134 0.2966 -0.1844 -0.3524 2799TIP3 H1 8640 1.146 2.482 2.195 0.8814 -0.1320 -0.6044 2799TIP3 H2 8641 1.084 2.455 2.060 2.5093 0.2056 -1.4481 2800TIP3 OH2 8642 2.455 0.349 0.390 -0.1279 0.1169 -0.0419 2800TIP3 H1 8643 2.497 0.264 0.377 1.4556 0.9678 -0.6934 2800TIP3 H2 8644 2.509 0.392 0.457 -0.8143 0.6890 0.1566 2801TIP3 OH2 8645 2.292 0.258 2.525 -0.4361 -0.4378 0.3850 2801TIP3 H1 8646 2.282 0.337 2.473 -1.6557 0.5275 1.9862 2801TIP3 H2 8647 2.213 0.255 2.579 0.3084 -1.9163 1.4653 2802TIP3 OH2 8648 2.298 4.011 3.051 -0.0791 -0.6202 0.4105 2802TIP3 H1 8649 2.308 3.970 3.137 -0.8367 -0.3470 0.6347 2802TIP3 H2 8650 2.224 4.071 3.062 -1.4371 -1.9633 -0.9394 2803TIP3 OH2 8651 1.039 4.083 3.249 -0.2832 -0.4532 -0.2114 2803TIP3 H1 8652 1.050 4.014 3.315 0.7195 -1.1467 -1.0764 2803TIP3 H2 8653 0.992 4.152 3.295 -1.4771 -1.7699 0.6550 2804TIP3 OH2 8654 4.811 0.829 0.443 0.2250 0.1952 0.2531 2804TIP3 H1 8655 4.774 0.797 0.526 0.9714 -0.3954 0.3757 2804TIP3 H2 8656 0.061 0.857 0.466 0.1106 0.9049 -0.1715 2805TIP3 OH2 8657 0.155 1.295 1.344 -0.0747 -0.4595 0.6205 2805TIP3 H1 8658 0.224 1.289 1.411 0.0007 1.7083 0.7936 2805TIP3 H2 8659 0.083 1.340 1.388 -0.6144 -0.3871 -0.3244 2806TIP3 OH2 8660 1.466 2.728 2.997 0.3739 0.6928 -0.1249 2806TIP3 H1 8661 1.524 2.779 2.941 0.7504 0.0305 -0.3497 2806TIP3 H2 8662 1.428 2.663 2.939 1.9735 -1.0328 0.6675 2807TIP3 OH2 8663 0.496 3.902 0.161 -0.3297 -0.1043 1.1068 2807TIP3 H1 8664 0.564 3.966 0.180 0.6650 0.6208 -3.6422 2807TIP3 H2 8665 0.422 3.954 0.128 0.6385 -1.1133 -3.2116 2808TIP3 OH2 8666 1.471 1.071 3.118 0.2633 -0.0243 -0.0045 2808TIP3 H1 8667 1.412 1.016 3.170 -1.4605 1.7552 0.0147 2808TIP3 H2 8668 1.548 1.083 3.173 0.6079 -2.1388 0.0910 2809TIP3 OH2 8669 0.217 4.026 3.220 -0.0406 0.4814 -0.1006 2809TIP3 H1 8670 0.159 3.994 3.151 -0.7836 1.7040 -0.0753 2809TIP3 H2 8671 0.303 4.032 3.179 -0.4056 0.8727 -0.8363 2810TIP3 OH2 8672 2.421 3.382 4.157 0.0393 0.0443 -0.2664 2810TIP3 H1 8673 2.398 3.300 4.113 1.2500 -0.8306 0.6615 2810TIP3 H2 8674 2.391 3.371 4.247 -0.1679 0.8005 -0.2328 2811TIP3 OH2 8675 4.383 3.100 2.859 -0.4690 0.0698 0.5799 2811TIP3 H1 8676 4.404 3.175 2.915 0.7443 0.0791 0.1556 2811TIP3 H2 8677 4.461 3.044 2.865 -0.7806 -0.4645 -0.2186 2812TIP3 OH2 8678 3.663 3.810 3.293 -0.1856 -0.1463 0.1660 2812TIP3 H1 8679 3.674 3.731 3.241 0.4493 -0.4963 0.8264 2812TIP3 H2 8680 3.744 3.819 3.343 -0.4215 0.6778 0.4289 2813TIP3 OH2 8681 1.487 4.210 0.622 -0.8616 -0.1870 0.3075 2813TIP3 H1 8682 1.557 4.193 0.560 -0.9338 -0.6467 0.3459 2813TIP3 H2 8683 1.520 4.280 0.678 -0.5655 -0.1760 0.1179 2814TIP3 OH2 8684 1.313 3.997 2.602 -0.3147 0.2839 0.2401 2814TIP3 H1 8685 1.229 4.016 2.644 0.2416 0.3888 1.3444 2814TIP3 H2 8686 1.378 4.039 2.658 0.6126 -1.2548 0.3785 2815TIP3 OH2 8687 1.041 2.361 3.732 -0.5978 0.1363 0.1842 2815TIP3 H1 8688 1.036 2.435 3.793 -0.8947 -0.4191 0.8384 2815TIP3 H2 8689 1.134 2.337 3.732 -0.5077 0.4698 0.0066 2816TIP3 OH2 8690 0.720 3.643 2.423 -0.1217 0.4895 -0.3760 2816TIP3 H1 8691 0.758 3.627 2.509 1.8778 1.1402 -1.0863 2816TIP3 H2 8692 0.741 3.734 2.403 -0.8981 0.4653 -1.4065 2817TIP3 OH2 8693 0.788 0.846 1.679 -0.0435 0.4700 0.4224 2817TIP3 H1 8694 0.804 0.910 1.749 1.0817 0.7640 -0.0751 2817TIP3 H2 8695 0.692 0.841 1.673 -0.1834 0.1715 2.2013 2818TIP3 OH2 8696 4.357 3.668 0.178 -0.1730 0.5310 0.0700 2818TIP3 H1 8697 4.397 3.583 0.159 0.7845 0.7172 1.1240 2818TIP3 H2 8698 4.363 3.676 0.273 0.4286 2.0877 -0.0714 2819TIP3 OH2 8699 3.332 2.458 2.063 0.3875 0.1810 -0.3857 2819TIP3 H1 8700 3.416 2.441 2.018 -0.5677 0.1332 -2.2691 2819TIP3 H2 8701 3.290 2.373 2.067 0.1042 0.3333 -0.1207 2820TIP3 OH2 8702 2.328 1.558 0.578 -0.3994 0.0707 -0.0815 2820TIP3 H1 8703 2.408 1.513 0.607 0.3552 1.1478 -0.4388 2820TIP3 H2 8704 2.325 1.543 0.484 -0.0166 0.9495 -0.2387 2821TIP3 OH2 8705 1.760 1.593 2.577 -0.3243 -0.4506 -0.0598 2821TIP3 H1 8706 1.744 1.577 2.484 -1.4752 0.9164 -0.1307 2821TIP3 H2 8707 1.699 1.663 2.600 0.5066 -0.2027 1.5350 2822TIP3 OH2 8708 4.809 3.541 1.213 -0.1102 0.0348 0.2353 2822TIP3 H1 8709 4.759 3.459 1.208 -0.0121 -0.0295 0.3041 2822TIP3 H2 8710 0.060 3.516 1.192 -0.1653 0.2077 -0.2106 2823TIP3 OH2 8711 4.057 0.617 1.228 0.1229 0.2756 -0.2845 2823TIP3 H1 8712 4.145 0.601 1.262 0.3667 1.6597 -0.2149 2823TIP3 H2 8713 4.057 0.710 1.203 -1.8246 0.7452 1.2366 2824TIP3 OH2 8714 0.390 1.943 2.092 -0.1647 -0.1917 0.1730 2824TIP3 H1 8715 0.370 2.030 2.056 -1.7120 -1.1102 -1.3926 2824TIP3 H2 8716 0.358 1.946 2.182 -0.5863 0.7551 0.0052 2825TIP3 OH2 8717 1.803 4.502 0.689 -0.6238 -0.2319 0.1198 2825TIP3 H1 8718 1.714 4.483 0.719 -0.3252 -1.1993 0.4134 2825TIP3 H2 8719 1.847 4.417 0.688 0.4413 0.2986 0.4298 2826TIP3 OH2 8720 3.198 2.183 1.143 -0.5109 0.1116 0.5975 2826TIP3 H1 8721 3.174 2.275 1.153 0.2426 0.6398 -1.7338 2826TIP3 H2 8722 3.250 2.162 1.221 -1.6401 1.3033 1.7016 2827TIP3 OH2 8723 1.552 0.464 3.246 0.1170 -0.1529 0.1489 2827TIP3 H1 8724 1.602 0.504 3.317 0.2716 -0.0634 -0.0078 2827TIP3 H2 8725 1.513 0.539 3.200 -0.2352 -0.2258 0.3230 2828TIP3 OH2 8726 4.463 1.608 4.345 -0.1673 0.1795 0.0202 2828TIP3 H1 8727 4.511 1.527 4.360 -1.6333 -0.7897 -0.3633 2828TIP3 H2 8728 4.495 1.638 4.259 1.3935 0.7974 0.7689 2829TIP3 OH2 8729 4.660 3.564 4.592 -0.3759 -0.3857 -0.3861 2829TIP3 H1 8730 4.668 3.508 4.515 0.4346 -1.2237 0.2882 2829TIP3 H2 8731 4.604 3.515 4.652 -0.3288 -0.1050 -0.1116 2830TIP3 OH2 8732 3.220 4.643 2.716 -0.0041 0.3141 0.1218 2830TIP3 H1 8733 3.192 4.722 2.762 0.9360 0.3439 0.6665 2830TIP3 H2 8734 3.287 4.605 2.772 0.6736 -0.0285 -0.8875 2831TIP3 OH2 8735 2.661 2.202 0.163 -0.0704 -0.7590 0.2735 2831TIP3 H1 8736 2.689 2.187 0.253 0.6655 -1.2941 -0.0385 2831TIP3 H2 8737 2.731 2.255 0.124 0.4902 -2.0323 -0.4885 2832TIP3 OH2 8738 3.210 3.520 1.295 -0.2844 -0.1819 -0.4145 2832TIP3 H1 8739 3.275 3.565 1.240 0.4426 -2.3361 -1.4562 2832TIP3 H2 8740 3.129 3.570 1.283 0.7089 1.4470 -0.6216 2833TIP3 OH2 8741 1.254 3.539 0.762 -0.3268 0.8289 0.4213 2833TIP3 H1 8742 1.233 3.473 0.829 0.6664 -0.4769 -0.4986 2833TIP3 H2 8743 1.300 3.608 0.811 0.4947 -0.1550 1.1007 2834TIP3 OH2 8744 0.807 2.188 1.617 0.3287 0.6833 -0.1181 2834TIP3 H1 8745 0.735 2.248 1.632 0.7910 1.1343 0.3441 2834TIP3 H2 8746 0.864 2.234 1.555 0.7890 0.8250 0.3965 2835TIP3 OH2 8747 2.787 3.715 0.976 0.2731 -0.4338 -0.0394 2835TIP3 H1 8748 2.847 3.786 0.953 1.1929 -1.7561 -1.9829 2835TIP3 H2 8749 2.786 3.658 0.899 -3.0843 -0.7799 0.1194 2836TIP3 OH2 8750 3.276 4.039 3.061 0.1724 -0.2715 0.0303 2836TIP3 H1 8751 3.263 4.103 3.131 -0.3958 -0.3692 0.0125 2836TIP3 H2 8752 3.313 4.091 2.989 0.6968 -0.1614 0.3752 2837TIP3 OH2 8753 0.290 1.104 0.787 0.4208 0.0825 0.8785 2837TIP3 H1 8754 0.218 1.102 0.724 -0.0523 0.5522 1.3894 2837TIP3 H2 8755 0.258 1.159 0.859 1.5275 0.8390 0.8330 2838TIP3 OH2 8756 4.261 2.754 0.857 -0.1342 -0.0724 0.0431 2838TIP3 H1 8757 4.173 2.775 0.888 -0.0166 0.6338 -0.0860 2838TIP3 H2 8758 4.319 2.810 0.908 0.0729 1.0342 -1.3164 2839TIP3 OH2 8759 4.004 2.654 0.035 -0.0790 -0.4677 -0.8022 2839TIP3 H1 8760 4.095 2.673 0.059 -0.4244 0.1154 0.1401 2839TIP3 H2 8761 3.988 2.707 4.796 -0.1460 0.8867 0.1005 2840TIP3 OH2 8762 2.345 2.946 2.665 0.0694 0.0142 -0.1341 2840TIP3 H1 8763 2.261 2.992 2.659 0.3733 0.5578 -0.2552 2840TIP3 H2 8764 2.383 2.974 2.748 0.9705 1.2323 -0.9236 2841TIP3 OH2 8765 2.009 3.354 4.197 -0.0845 0.1906 0.0549 2841TIP3 H1 8766 2.074 3.313 4.141 -0.8764 0.9419 -1.4547 2841TIP3 H2 8767 1.935 3.293 4.197 -0.6684 0.8857 -0.9547 2842TIP3 OH2 8768 2.594 1.195 0.490 -0.3539 -0.0636 -0.0470 2842TIP3 H1 8769 2.613 1.110 0.530 -0.2657 -0.1026 -0.1707 2842TIP3 H2 8770 2.670 1.213 0.434 -0.0722 0.3959 0.4625 2843TIP3 OH2 8771 2.029 1.432 0.374 -0.8250 0.6206 -0.5522 2843TIP3 H1 8772 2.012 1.465 0.463 -1.1531 1.3618 -0.8820 2843TIP3 H2 8773 2.110 1.474 0.348 -0.0278 -0.5906 -0.1351 2844TIP3 OH2 8774 1.490 2.133 1.964 -0.1300 0.2384 -0.1334 2844TIP3 H1 8775 1.436 2.189 2.020 0.2631 0.5360 -0.0477 2844TIP3 H2 8776 1.428 2.096 1.901 -0.1623 2.1390 -1.3154 2845TIP3 OH2 8777 2.631 2.705 3.462 0.7817 -0.2998 -0.0252 2845TIP3 H1 8778 2.670 2.786 3.496 1.1176 -0.3315 -0.3281 2845TIP3 H2 8779 2.707 2.650 3.440 0.5623 -0.4455 -0.4202 2846TIP3 OH2 8780 1.613 1.927 0.800 -0.2934 0.5193 -0.0835 2846TIP3 H1 8781 1.613 2.006 0.746 -0.5865 0.5611 -0.0259 2846TIP3 H2 8782 1.697 1.884 0.781 0.6723 1.7362 1.1748 2847TIP3 OH2 8783 3.257 2.732 2.095 -0.0476 -0.3082 0.2370 2847TIP3 H1 8784 3.265 2.640 2.067 -1.7872 -0.2729 -0.4688 2847TIP3 H2 8785 3.340 2.772 2.066 -0.6575 -0.8800 -2.6604 2848TIP3 OH2 8786 1.525 4.046 0.937 0.1157 0.4622 -0.3558 2848TIP3 H1 8787 1.567 4.036 1.023 0.3970 1.2502 -0.3919 2848TIP3 H2 8788 1.464 4.118 0.949 -0.5125 -0.0285 -0.5793 2849TIP3 OH2 8789 1.229 0.930 4.765 -0.2340 -0.3296 -0.1586 2849TIP3 H1 8790 1.135 0.948 4.758 0.1919 2.2725 -0.0399 2849TIP3 H2 8791 1.269 0.980 4.694 1.2146 0.0861 0.9107 2850TIP3 OH2 8792 2.052 3.921 3.767 -0.0404 0.1155 -0.0280 2850TIP3 H1 8793 2.102 4.003 3.768 -0.5880 0.4637 1.8549 2850TIP3 H2 8794 2.090 3.869 3.838 0.5160 -1.4489 -1.3892 2851TIP3 OH2 8795 4.724 3.143 2.352 0.0718 0.3787 0.8415 2851TIP3 H1 8796 4.688 3.162 2.265 0.3235 -0.6207 0.5039 2851TIP3 H2 8797 4.665 3.076 2.388 0.1534 0.5563 1.3115 2852TIP3 OH2 8798 1.657 1.092 4.577 0.3200 0.4230 -0.3586 2852TIP3 H1 8799 1.741 1.110 4.620 0.0271 -0.5726 0.6896 2852TIP3 H2 8800 1.679 1.029 4.508 0.3922 -0.1936 0.2113 2853TIP3 OH2 8801 3.478 3.664 1.393 -0.4130 0.1446 -0.5113 2853TIP3 H1 8802 3.416 3.732 1.420 -1.4040 -0.3222 -1.5112 2853TIP3 H2 8803 3.444 3.584 1.432 -0.8831 -0.2343 -1.6332 2854TIP3 OH2 8804 0.236 1.583 0.615 0.1752 -0.0043 -0.2862 2854TIP3 H1 8805 0.261 1.592 0.523 -2.1525 0.8590 -0.9048 2854TIP3 H2 8806 0.209 1.671 0.641 2.3597 0.1587 1.8035 2855TIP3 OH2 8807 2.061 1.592 1.897 0.2203 -0.6233 0.1498 2855TIP3 H1 8808 2.135 1.652 1.890 -0.0757 -0.2051 0.5651 2855TIP3 H2 8809 1.999 1.622 1.831 -0.5693 0.4604 1.3463 2856TIP3 OH2 8810 1.542 0.960 1.192 0.6986 -0.2979 0.2199 2856TIP3 H1 8811 1.624 0.913 1.208 0.2956 -2.5450 -3.2644 2856TIP3 H2 8812 1.558 1.008 1.110 -1.3941 -0.6234 -0.4224 2857TIP3 OH2 8813 1.906 0.310 4.079 -0.0921 0.0566 -0.1782 2857TIP3 H1 8814 1.828 0.288 4.131 1.8058 -1.2303 2.3105 2857TIP3 H2 8815 1.915 0.237 4.018 -0.0272 -0.5532 0.5447 2858TIP3 OH2 8816 3.360 2.843 2.780 -0.2134 -0.7213 -0.4139 2858TIP3 H1 8817 3.436 2.874 2.731 0.0779 -0.1406 0.3776 2858TIP3 H2 8818 3.293 2.911 2.765 0.0714 -0.2354 0.4542 2859TIP3 OH2 8819 3.936 1.599 4.239 -0.2063 0.4037 0.2381 2859TIP3 H1 8820 3.879 1.539 4.287 -0.0883 0.3670 0.3338 2859TIP3 H2 8821 3.972 1.547 4.168 -0.4460 0.4812 0.0604 2860TIP3 OH2 8822 3.632 4.502 4.618 -0.4229 -0.7175 0.4275 2860TIP3 H1 8823 3.704 4.459 4.665 -0.6491 -1.8271 -0.2076 2860TIP3 H2 8824 3.554 4.458 4.651 -0.9029 0.9825 1.6625 2861TIP3 OH2 8825 0.990 3.413 2.509 -0.4360 0.2652 -0.3955 2861TIP3 H1 8826 0.994 3.394 2.603 0.0719 1.1865 -0.2198 2861TIP3 H2 8827 1.022 3.503 2.502 1.0736 -0.3307 -1.6313 2862TIP3 OH2 8828 4.658 2.820 4.097 0.4989 0.0789 -0.3643 2862TIP3 H1 8829 4.612 2.779 4.170 -0.9898 -0.3874 -1.5343 2862TIP3 H2 8830 4.654 2.756 4.027 2.5453 0.2209 -0.6849 2863TIP3 OH2 8831 1.450 1.851 2.985 -0.5402 -0.1613 0.0019 2863TIP3 H1 8832 1.419 1.778 2.932 -1.3789 0.1011 0.1108 2863TIP3 H2 8833 1.538 1.826 3.011 0.1984 0.0332 -2.1243 2864TIP3 OH2 8834 2.217 2.313 2.635 0.3300 -0.4915 -1.0237 2864TIP3 H1 8835 2.226 2.344 2.725 4.0430 -3.8908 0.0625 2864TIP3 H2 8836 2.287 2.358 2.587 -0.5431 0.0143 -1.8709 2865TIP3 OH2 8837 1.741 4.030 4.372 -0.4798 0.7214 -0.6831 2865TIP3 H1 8838 1.734 3.935 4.358 0.6968 0.6268 -0.7490 2865TIP3 H2 8839 1.725 4.042 4.465 -0.1705 0.3952 -0.5848 2866TIP3 OH2 8840 2.308 1.739 4.590 0.0605 -0.1976 0.6666 2866TIP3 H1 8841 2.324 1.666 4.529 1.7027 0.1245 0.6494 2866TIP3 H2 8842 2.252 1.799 4.541 0.7110 -0.3153 -0.2474 2867TIP3 OH2 8843 4.505 0.764 3.072 -0.2875 -0.5278 -0.5690 2867TIP3 H1 8844 4.441 0.708 3.115 -0.6008 -0.4352 -0.9189 2867TIP3 H2 8845 4.483 0.852 3.100 0.0439 -0.5478 -0.2302 2868TIP3 OH2 8846 2.300 0.619 4.185 -0.1502 -0.1869 0.1004 2868TIP3 H1 8847 2.325 0.528 4.165 2.4298 0.4095 0.1892 2868TIP3 H2 8848 2.234 0.611 4.253 -0.9647 -2.0123 -0.8236 2869TIP3 OH2 8849 0.474 0.733 0.597 -0.2437 -0.0609 -0.2146 2869TIP3 H1 8850 0.509 0.822 0.598 1.5202 -0.6818 2.3993 2869TIP3 H2 8851 0.529 0.686 0.536 0.4588 0.0817 0.2972 2870TIP3 OH2 8852 3.235 1.026 3.493 0.1252 -0.4839 0.2930 2870TIP3 H1 8853 3.193 0.957 3.545 -1.6962 -0.4965 -1.0916 2870TIP3 H2 8854 3.289 0.979 3.430 -0.4045 -0.6373 -0.0576 2871TIP3 OH2 8855 4.452 1.778 3.277 -0.4601 0.3641 0.1545 2871TIP3 H1 8856 4.435 1.728 3.198 -1.5031 3.1364 -1.4967 2871TIP3 H2 8857 4.537 1.820 3.261 -0.3475 0.4042 0.8120 2872TIP3 OH2 8858 1.113 2.870 4.597 -0.3165 -0.1903 0.6206 2872TIP3 H1 8859 1.116 2.883 4.692 -0.2126 -1.8688 0.8798 2872TIP3 H2 8860 1.043 2.806 4.584 -0.0828 -0.2509 -0.4013 2873TIP3 OH2 8861 4.735 1.471 1.292 -0.1934 -0.1996 0.3044 2873TIP3 H1 8862 4.640 1.469 1.292 -0.2502 1.2706 -0.6018 2873TIP3 H2 8863 4.759 1.495 1.382 -0.5778 -2.1860 0.9883 2874TIP3 OH2 8864 3.553 0.202 4.700 -0.3131 -0.8627 -0.0679 2874TIP3 H1 8865 3.533 0.255 4.777 0.3682 -1.8284 0.8082 2874TIP3 H2 8866 3.473 0.150 4.686 -1.0690 0.5117 -1.0733 2875TIP3 OH2 8867 1.723 4.139 1.377 0.5493 -0.4226 -0.6026 2875TIP3 H1 8868 1.814 4.130 1.348 0.7844 -0.0796 -0.0029 2875TIP3 H2 8869 1.715 4.232 1.398 1.1321 -0.9899 2.7312 2876TIP3 OH2 8870 0.527 2.589 4.239 -0.0070 -0.5544 -0.6367 2876TIP3 H1 8871 0.504 2.610 4.330 -1.1697 -0.8817 -0.8461 2876TIP3 H2 8872 0.591 2.656 4.215 -1.5671 1.1104 -0.3874 2877TIP3 OH2 8873 2.030 2.115 4.802 -0.4087 -0.0426 -0.5673 2877TIP3 H1 8874 1.961 2.084 4.744 0.1577 -0.9782 -0.7510 2877TIP3 H2 8875 2.104 2.057 4.786 0.1326 0.3824 0.2828 2878TIP3 OH2 8876 1.529 3.651 3.027 -0.2696 0.6373 -0.6482 2878TIP3 H1 8877 1.461 3.716 3.009 -0.4998 1.2824 2.1829 2878TIP3 H2 8878 1.611 3.701 3.026 -0.5015 1.2560 2.1746 2879TIP3 OH2 8879 3.017 0.814 2.346 -0.1621 0.6537 0.2240 2879TIP3 H1 8880 3.112 0.810 2.354 -0.2237 -0.9618 0.4106 2879TIP3 H2 8881 2.985 0.806 2.436 -0.4908 -0.0468 0.0503 2880TIP3 OH2 8882 0.119 4.784 1.148 0.3678 0.2997 0.3570 2880TIP3 H1 8883 0.053 4.789 1.218 -0.2169 -1.7907 0.0151 2880TIP3 H2 8884 0.201 4.770 1.194 0.3854 1.4219 0.7115 2881TIP3 OH2 8885 0.354 0.600 1.285 0.2093 -0.0283 -0.4924 2881TIP3 H1 8886 0.390 0.676 1.239 1.0389 -0.8256 -1.2035 2881TIP3 H2 8887 0.367 0.620 1.378 -1.7117 1.7034 -0.5431 2882TIP3 OH2 8888 2.323 0.474 0.934 0.2246 0.0569 0.0482 2882TIP3 H1 8889 2.358 0.414 0.868 2.2272 0.7954 0.3751 2882TIP3 H2 8890 2.398 0.497 0.989 -0.5019 2.6867 0.0928 2883TIP3 OH2 8891 2.753 3.740 3.272 0.3277 0.3976 -0.4362 2883TIP3 H1 8892 2.773 3.666 3.329 3.0009 0.2187 -1.4657 2883TIP3 H2 8893 2.707 3.700 3.198 1.3173 -0.1953 -0.7514 2884TIP3 OH2 8894 2.655 2.568 0.945 -0.1323 -0.2177 -0.3139 2884TIP3 H1 8895 2.638 2.544 1.036 -0.7760 0.0203 -0.3633 2884TIP3 H2 8896 2.593 2.515 0.895 0.5877 -0.7503 -0.6582 2885TIP3 OH2 8897 0.841 3.536 0.174 -0.1435 -0.1823 0.0156 2885TIP3 H1 8898 0.847 3.570 0.085 2.8316 1.2714 0.6303 2885TIP3 H2 8899 0.887 3.452 0.170 -0.9567 -0.6382 0.0020 2886TIP3 OH2 8900 2.343 3.858 4.561 -0.0005 0.3789 -0.3392 2886TIP3 H1 8901 2.311 3.768 4.573 -0.6930 0.4986 -1.1878 2886TIP3 H2 8902 2.377 3.859 4.472 0.2657 0.8875 -0.2314 2887TIP3 OH2 8903 0.018 1.729 2.432 0.3097 0.0564 0.1866 2887TIP3 H1 8904 0.052 1.643 2.457 0.3329 0.3789 1.3018 2887TIP3 H2 8905 0.056 1.745 2.346 -0.1717 -1.3066 -0.3046 2888TIP3 OH2 8906 0.237 2.598 0.488 0.2157 -0.2000 -0.1860 2888TIP3 H1 8907 0.264 2.689 0.478 -1.2597 0.3802 0.8873 2888TIP3 H2 8908 0.149 2.602 0.524 0.4544 -2.0605 0.7588 2889TIP3 OH2 8909 2.014 4.317 3.812 0.9150 -0.0707 -0.6312 2889TIP3 H1 8910 2.069 4.387 3.777 0.7382 0.0754 -0.6249 2889TIP3 H2 8911 1.964 4.287 3.736 -0.2339 0.9593 -0.3221 2890TIP3 OH2 8912 3.076 3.582 3.029 -0.0776 0.0966 0.1841 2890TIP3 H1 8913 2.987 3.614 3.039 -0.1743 -0.8740 3.0759 2890TIP3 H2 8914 3.067 3.502 2.977 -0.8291 0.2242 0.1077 2891TIP3 OH2 8915 0.610 0.540 3.967 0.1621 0.0702 -0.3063 2891TIP3 H1 8916 0.696 0.535 4.008 0.2075 0.0778 -0.4012 2891TIP3 H2 8917 0.549 0.550 4.040 0.1411 -1.0050 -0.1619 2892TIP3 OH2 8918 3.522 3.282 2.819 0.1362 0.5296 -0.1964 2892TIP3 H1 8919 3.593 3.218 2.828 1.2410 1.7897 0.4212 2892TIP3 H2 8920 3.447 3.242 2.864 0.2661 -1.0421 -1.2934 2893TIP3 OH2 8921 4.105 2.380 1.335 0.1416 -0.4523 0.1184 2893TIP3 H1 8922 4.166 2.327 1.386 0.7307 0.5234 0.4670 2893TIP3 H2 8923 4.155 2.408 1.259 -0.5845 -1.4902 -0.7639 2894TIP3 OH2 8924 4.252 0.801 1.451 -0.6743 0.3151 -0.1204 2894TIP3 H1 8925 4.326 0.813 1.510 0.7846 5.5331 -2.4172 2894TIP3 H2 8926 4.281 0.735 1.388 0.1553 -0.8733 1.4545 2895TIP3 OH2 8927 2.923 0.747 2.596 -0.9213 0.2564 0.2989 2895TIP3 H1 8928 2.835 0.782 2.610 -0.6468 0.9053 0.4429 2895TIP3 H2 8929 2.970 0.767 2.676 -1.2656 -2.1698 1.1951 2896TIP3 OH2 8930 4.274 3.848 1.302 0.3584 0.3112 -0.0281 2896TIP3 H1 8931 4.228 3.898 1.370 -0.4584 0.4709 -0.6766 2896TIP3 H2 8932 4.229 3.871 1.221 0.9626 -0.3037 -0.5539 2897TIP3 OH2 8933 0.602 2.414 0.422 0.5472 -0.0306 0.5329 2897TIP3 H1 8934 0.573 2.325 0.443 0.0985 -0.0068 0.0375 2897TIP3 H2 8935 0.546 2.471 0.475 0.0146 -0.0058 -0.0353 2898TIP3 OH2 8936 1.681 2.871 2.803 0.1815 0.5290 -0.3021 2898TIP3 H1 8937 1.766 2.828 2.801 -1.0473 -2.0574 -0.8937 2898TIP3 H2 8938 1.655 2.876 2.711 -1.2163 -0.7760 -0.0214 2899TIP3 OH2 8939 1.188 1.157 0.403 0.0968 0.2748 0.1055 2899TIP3 H1 8940 1.131 1.234 0.403 -0.0857 0.1498 -0.8816 2899TIP3 H2 8941 1.155 1.104 0.331 0.1148 -0.8111 0.8736 2900TIP3 OH2 8942 3.956 0.158 2.539 0.3832 0.6015 0.2372 2900TIP3 H1 8943 3.970 0.074 2.583 1.7666 0.1113 -1.0586 2900TIP3 H2 8944 3.867 0.184 2.564 -0.8479 -2.1935 -0.8794 2901TIP3 OH2 8945 3.394 0.670 3.304 0.1221 -0.0970 0.7722 2901TIP3 H1 8946 3.303 0.690 3.281 0.4050 0.7202 0.2853 2901TIP3 H2 8947 3.409 0.716 3.387 0.8864 2.1937 -0.5396 2902TIP3 OH2 8948 4.078 0.062 2.054 -0.0087 -0.0068 0.1350 2902TIP3 H1 8949 4.021 0.114 1.997 -0.2134 0.1415 0.4735 2902TIP3 H2 8950 4.028 0.051 2.134 1.1462 1.6488 1.1335 2903TIP3 OH2 8951 0.716 4.712 1.191 -0.5683 -0.3876 -0.2347 2903TIP3 H1 8952 0.798 4.666 1.207 0.0051 0.6309 -0.2229 2903TIP3 H2 8953 0.724 4.746 1.102 -1.0192 -0.3680 -0.2720 2904TIP3 OH2 8954 0.111 3.343 0.684 0.2372 -0.2684 0.4409 2904TIP3 H1 8955 0.176 3.412 0.680 -2.3609 2.4383 1.3719 2904TIP3 H2 8956 0.089 3.325 0.592 0.1351 1.0265 0.1946 2905TIP3 OH2 8957 0.303 2.649 3.450 -0.0597 0.0467 -0.4554 2905TIP3 H1 8958 0.355 2.720 3.487 -0.0348 0.9761 -2.1743 2905TIP3 H2 8959 0.229 2.639 3.510 2.1047 -1.4706 2.1888 2906TIP3 OH2 8960 0.515 2.020 3.167 0.1201 -1.2154 0.2756 2906TIP3 H1 8961 0.420 2.033 3.161 -0.1295 -2.4501 1.1097 2906TIP3 H2 8962 0.544 2.086 3.229 -0.0729 -0.3464 -0.5446 2907TIP3 OH2 8963 2.517 1.308 2.337 -0.1932 -0.4447 0.3892 2907TIP3 H1 8964 2.537 1.391 2.292 -0.6651 -0.9812 -0.8591 2907TIP3 H2 8965 2.586 1.248 2.309 -0.7151 -0.8972 0.0536 2908TIP3 OH2 8966 2.745 0.995 4.627 -0.4787 0.0131 -0.1248 2908TIP3 H1 8967 2.820 1.020 4.682 1.5176 -2.7640 -1.3158 2908TIP3 H2 8968 2.687 0.947 4.687 0.2613 -0.4933 0.2125 2909TIP3 OH2 8969 3.165 1.832 2.795 -0.2689 0.1081 0.0941 2909TIP3 H1 8970 3.261 1.835 2.797 -0.2354 -0.8921 0.5537 2909TIP3 H2 8971 3.139 1.812 2.885 -0.8868 -0.1381 -0.1329 2910TIP3 OH2 8972 3.087 4.097 2.658 0.2885 0.5480 0.3035 2910TIP3 H1 8973 3.081 4.164 2.726 -0.5146 0.0658 0.7239 2910TIP3 H2 8974 3.028 4.028 2.687 3.1061 -1.6270 1.2979 2911TIP3 OH2 8975 3.716 3.096 2.813 -0.4504 -0.4397 0.3785 2911TIP3 H1 8976 3.807 3.111 2.789 -0.6576 -1.1926 -0.9545 2911TIP3 H2 8977 3.719 3.019 2.870 -0.3494 -1.2248 -0.6552 2912TIP3 OH2 8978 3.513 1.613 4.143 -0.0509 -0.4418 -0.3546 2912TIP3 H1 8979 3.475 1.537 4.187 0.0631 0.1141 0.7369 2912TIP3 H2 8980 3.591 1.578 4.099 0.0382 -0.9541 0.1835 2913TIP3 OH2 8981 0.017 3.049 0.697 -0.4613 -0.1102 0.2036 2913TIP3 H1 8982 0.028 3.142 0.679 0.4518 -0.2738 -0.1290 2913TIP3 H2 8983 4.765 3.041 0.729 -1.2319 0.6014 -1.6740 2914TIP3 OH2 8984 1.653 4.379 1.293 0.2950 -0.0181 0.4389 2914TIP3 H1 8985 1.722 4.440 1.319 0.9988 0.2108 -1.7443 2914TIP3 H2 8986 1.573 4.432 1.291 0.5131 0.3184 0.6034 2915TIP3 OH2 8987 3.526 3.610 2.150 -0.1941 -0.1520 -0.1658 2915TIP3 H1 8988 3.475 3.687 2.127 -0.7925 -0.9000 -1.3899 2915TIP3 H2 8989 3.586 3.597 2.076 1.1973 0.2054 0.8548 2916TIP3 OH2 8990 4.423 1.658 3.025 -0.6990 -0.1616 -0.7949 2916TIP3 H1 8991 4.339 1.648 2.981 -1.3182 -0.3248 0.3752 2916TIP3 H2 8992 4.462 1.571 3.024 -1.2244 -0.4198 -0.0561 2917TIP3 OH2 8993 3.928 1.019 0.892 0.0164 -0.0331 0.6315 2917TIP3 H1 8994 3.918 1.094 0.832 2.1918 1.0904 1.5420 2917TIP3 H2 8995 3.885 1.047 0.973 1.0027 0.3762 1.0385 2918TIP3 OH2 8996 4.462 0.771 1.939 -0.0625 -0.0414 -0.1440 2918TIP3 H1 8997 4.497 0.712 1.872 -2.9615 -1.6560 -0.4099 2918TIP3 H2 8998 4.430 0.712 2.008 -0.7968 1.3953 0.7885 2919TIP3 OH2 8999 1.728 1.810 4.214 -0.1857 0.2444 0.2009 2919TIP3 H1 9000 1.720 1.794 4.120 0.6754 -0.5081 0.2416 2919TIP3 H2 9001 1.646 1.854 4.238 -1.9420 -2.5067 -0.2946 2920TIP3 OH2 9002 0.432 1.205 1.311 0.2264 0.0023 -0.2307 2920TIP3 H1 9003 0.435 1.279 1.371 2.4616 -0.8207 0.7676 2920TIP3 H2 9004 0.345 1.210 1.271 -0.7989 1.3929 2.0106 2921TIP3 OH2 9005 1.655 0.548 3.912 0.5252 0.0326 0.3496 2921TIP3 H1 9006 1.720 0.501 3.963 0.2386 -1.5334 -0.6498 2921TIP3 H2 9007 1.705 0.593 3.844 0.6580 -0.2363 0.2696 2922TIP3 OH2 9008 0.052 1.919 4.044 0.1310 0.5246 0.3673 2922TIP3 H1 9009 4.837 1.900 4.121 -0.6591 0.2702 -0.2291 2922TIP3 H2 9010 4.829 1.916 3.971 0.9662 0.2434 -0.3400 2923TIP3 OH2 9011 2.319 0.693 0.486 0.2846 0.4213 -0.0567 2923TIP3 H1 9012 2.247 0.638 0.457 -0.7822 2.5398 -1.6883 2923TIP3 H2 9013 2.279 0.757 0.545 1.2345 0.3342 0.7174 2924TIP3 OH2 9014 0.677 4.352 1.714 -0.6520 0.4115 -0.1689 2924TIP3 H1 9015 0.686 4.264 1.752 2.3016 0.1145 -1.2846 2924TIP3 H2 9016 0.620 4.340 1.638 -0.1775 -0.5915 -0.3864 2925TIP3 OH2 9017 2.203 0.481 3.878 -0.2177 0.3505 -0.1896 2925TIP3 H1 9018 2.264 0.549 3.851 -0.3185 0.2234 -0.7504 2925TIP3 H2 9019 2.235 0.452 3.964 -1.2245 2.3588 0.9424 2926TIP3 OH2 9020 2.046 4.525 3.296 0.2719 0.1478 0.1755 2926TIP3 H1 9021 1.995 4.586 3.349 -0.6117 -0.4454 0.0209 2926TIP3 H2 9022 1.988 4.500 3.225 1.3799 0.7820 -0.9954 2927TIP3 OH2 9023 0.696 2.705 3.918 0.0807 -0.2376 -0.4325 2927TIP3 H1 9024 0.609 2.667 3.927 -0.0148 -0.0731 -0.6722 2927TIP3 H2 9025 0.719 2.693 3.826 0.1108 0.1574 -0.4789 2928TIP3 OH2 9026 2.085 4.624 2.919 0.4542 0.2378 0.0167 2928TIP3 H1 9027 2.017 4.596 2.980 0.0182 0.3950 -0.3976 2928TIP3 H2 9028 2.110 4.712 2.949 -0.2522 0.6019 -0.4448 2929TIP3 OH2 9029 3.296 0.023 3.526 -0.0194 1.0095 -0.2900 2929TIP3 H1 9030 3.293 0.051 3.435 0.8928 -2.1315 -1.4109 2929TIP3 H2 9031 3.217 4.810 3.539 0.0097 1.1640 0.6161 2930TIP3 OH2 9032 2.044 4.826 4.184 -0.0126 -0.0242 0.7188 2930TIP3 H1 9033 2.049 0.024 4.272 -0.9476 0.8492 0.4269 2930TIP3 H2 9034 1.950 4.819 4.166 0.1625 -0.7901 0.0327 2931TIP3 OH2 9035 3.554 4.253 1.435 -0.3366 -0.0457 0.0213 2931TIP3 H1 9036 3.525 4.222 1.521 -0.6213 0.3525 0.0744 2931TIP3 H2 9037 3.488 4.221 1.374 0.2282 -0.9166 -0.1551 2932TIP3 OH2 9038 1.639 3.983 2.503 0.2414 -0.2234 0.6269 2932TIP3 H1 9039 1.651 4.075 2.527 2.5979 -0.6956 1.5382 2932TIP3 H2 9040 1.544 3.972 2.496 -0.1080 2.1789 0.8227 2933TIP3 OH2 9041 0.504 3.006 4.187 -0.0015 0.4268 0.0851 2933TIP3 H1 9042 0.418 2.965 4.197 -0.3438 1.2596 0.6986 2933TIP3 H2 9043 0.567 2.937 4.209 -0.5478 0.1193 0.7129 2934TIP3 OH2 9044 0.965 2.724 3.563 -0.5752 0.2062 0.4558 2934TIP3 H1 9045 1.046 2.674 3.554 -0.2950 0.6360 0.6156 2934TIP3 H2 9046 0.898 2.657 3.579 -0.1725 -0.1056 0.8629 2935TIP3 OH2 9047 1.160 4.493 1.829 -0.3806 0.3949 -0.4971 2935TIP3 H1 9048 1.075 4.537 1.825 -0.7833 -0.1073 1.3346 2935TIP3 H2 9049 1.219 4.560 1.863 -0.9227 -0.2708 1.9667 2936TIP3 OH2 9050 0.439 3.942 2.157 -0.1797 0.5831 -0.2661 2936TIP3 H1 9051 0.387 4.008 2.204 0.3467 0.3273 0.6873 2936TIP3 H2 9052 0.462 3.985 2.074 2.5769 2.7522 1.4486 2937TIP3 OH2 9053 1.953 0.317 3.401 0.5128 -0.3879 0.5204 2937TIP3 H1 9054 2.044 0.290 3.387 0.7648 0.9063 -0.5310 2937TIP3 H2 9055 1.950 0.350 3.490 1.4844 1.0394 0.0570 2938TIP3 OH2 9056 3.886 2.124 1.093 -0.2873 0.0544 -0.8640 2938TIP3 H1 9057 3.963 2.069 1.088 -0.1998 0.1677 -0.7674 2938TIP3 H2 9058 3.813 2.063 1.101 -0.1197 -0.0367 0.1896 2939TIP3 OH2 9059 2.140 1.278 3.846 0.1493 0.1355 0.2252 2939TIP3 H1 9060 2.083 1.355 3.854 -0.3097 -0.2764 1.0687 2939TIP3 H2 9061 2.155 1.250 3.936 1.8816 0.3528 0.0467 2940TIP3 OH2 9062 2.501 1.983 0.062 0.1843 -0.1167 -0.2983 2940TIP3 H1 9063 2.559 1.936 0.003 -1.0692 -2.2823 0.0987 2940TIP3 H2 9064 2.551 2.061 0.087 1.4912 -0.0854 -2.6753 2941TIP3 OH2 9065 2.354 3.443 2.888 0.2890 -0.2185 -0.0274 2941TIP3 H1 9066 2.273 3.406 2.925 0.7890 0.4556 1.8377 2941TIP3 H2 9067 2.328 3.530 2.858 -0.1534 -0.8233 -1.4901 2942TIP3 OH2 9068 4.671 3.421 1.563 0.2579 -0.4713 -0.0013 2942TIP3 H1 9069 4.676 3.516 1.553 0.4505 -0.4962 -0.1304 2942TIP3 H2 9070 4.748 3.398 1.616 1.8183 -0.8962 -2.3065 2943TIP3 OH2 9071 0.475 0.233 1.190 0.2181 0.5899 -0.0898 2943TIP3 H1 9072 0.414 0.197 1.126 2.1878 0.1007 -1.8419 2943TIP3 H2 9073 0.553 0.253 1.138 2.9529 -2.2351 2.5275 2944TIP3 OH2 9074 4.160 0.037 3.175 -0.0945 0.0138 0.1120 2944TIP3 H1 9075 4.213 0.049 3.254 -2.6990 -0.4845 2.0514 2944TIP3 H2 9076 4.132 0.125 3.152 0.9938 0.2070 -0.5501 2945TIP3 OH2 9077 0.825 3.264 4.712 0.0438 0.7902 0.5282 2945TIP3 H1 9078 0.918 3.243 4.699 0.0729 1.2784 -0.1061 2945TIP3 H2 9079 0.826 3.352 4.750 -0.1625 0.8901 0.3066 2946TIP3 OH2 9080 0.397 2.448 2.035 -0.0695 -0.2337 0.5853 2946TIP3 H1 9081 0.370 2.479 1.948 -1.2985 0.8942 1.3286 2946TIP3 H2 9082 0.434 2.526 2.078 0.8407 -0.8603 0.9730 2947TIP3 OH2 9083 3.686 4.242 0.458 -0.3077 -0.3695 -0.0173 2947TIP3 H1 9084 3.780 4.247 0.443 -0.5879 -0.6726 -2.1831 2947TIP3 H2 9085 3.648 4.233 0.371 -2.3407 -0.4544 0.8185 2948TIP3 OH2 9086 1.709 4.363 3.387 -0.0428 -0.0108 -0.2834 2948TIP3 H1 9087 1.776 4.323 3.332 0.4710 -0.5297 0.6743 2948TIP3 H2 9088 1.737 4.454 3.396 -0.0940 0.0601 -0.8132 2949TIP3 OH2 9089 2.948 3.208 4.476 -0.0614 0.0825 -0.8548 2949TIP3 H1 9090 2.987 3.191 4.390 -0.7005 -1.0230 -0.9555 2949TIP3 H2 9091 2.877 3.143 4.482 1.5009 -1.5369 1.5160 2950TIP3 OH2 9092 1.924 4.719 2.367 -0.1577 -0.1863 -0.1949 2950TIP3 H1 9093 1.856 4.768 2.412 -2.1631 -2.2806 -0.7320 2950TIP3 H2 9094 2.002 4.729 2.421 -0.4221 3.4357 -0.2726 2951TIP3 OH2 9095 0.001 1.448 4.071 0.0500 0.0678 -0.4011 2951TIP3 H1 9096 0.063 1.449 4.144 0.5178 0.0298 -0.7850 2951TIP3 H2 9097 0.047 1.398 4.003 -0.2105 0.4499 -0.8612 2952TIP3 OH2 9098 2.375 4.066 2.368 0.0677 0.1443 0.3239 2952TIP3 H1 9099 2.365 3.971 2.372 -0.3059 0.1172 -0.7953 2952TIP3 H2 9100 2.461 4.083 2.407 0.4335 -0.7156 -0.0788 2953TIP3 OH2 9101 2.404 4.126 4.363 -0.1748 -0.4793 -0.8938 2953TIP3 H1 9102 2.319 4.124 4.408 1.2674 -1.0630 2.0643 2953TIP3 H2 9103 2.420 4.035 4.339 -0.6761 -0.2558 -2.1441 2954TIP3 OH2 9104 1.938 1.511 2.802 0.1142 0.2160 0.1578 2954TIP3 H1 9105 2.013 1.560 2.836 -0.1187 0.0689 0.9098 2954TIP3 H2 9106 1.893 1.572 2.744 1.8567 -0.2675 -1.8424 2955TIP3 OH2 9107 4.533 1.972 0.312 -0.1910 0.0284 0.3838 2955TIP3 H1 9108 4.443 1.955 0.338 -0.9502 0.6776 -1.6627 2955TIP3 H2 9109 4.567 1.886 0.287 0.0714 -0.3536 1.9233 2956TIP3 OH2 9110 3.005 1.071 0.282 -0.1051 -0.2702 0.3600 2956TIP3 H1 9111 3.050 1.118 0.211 0.0430 0.7551 1.1094 2956TIP3 H2 9112 2.920 1.048 0.245 -1.5914 3.5187 0.9118 2957TIP3 OH2 9113 1.836 1.083 4.033 0.1030 -0.5274 -0.6723 2957TIP3 H1 9114 1.825 0.988 4.027 0.4466 -0.5626 -0.7627 2957TIP3 H2 9115 1.861 1.099 4.123 0.3651 -0.5572 -0.7387 2958TIP3 OH2 9116 0.672 2.883 2.181 0.0882 0.1410 0.4974 2958TIP3 H1 9117 0.618 2.929 2.246 -0.5504 0.4706 -0.2496 2958TIP3 H2 9118 0.762 2.895 2.212 -0.0753 1.7679 0.4043 2959TIP3 OH2 9119 0.763 1.847 3.092 0.7231 -0.0923 -0.1029 2959TIP3 H1 9120 0.785 1.919 3.033 -1.8394 0.4309 -0.5421 2959TIP3 H2 9121 0.701 1.885 3.154 1.5061 -1.2517 1.4592 2960TIP3 OH2 9122 0.275 0.907 3.678 -0.4098 0.2662 -0.0061 2960TIP3 H1 9123 0.259 0.814 3.692 -2.5538 0.4958 -0.5465 2960TIP3 H2 9124 0.351 0.927 3.732 -0.8311 -1.4799 1.3171 2961TIP3 OH2 9125 3.718 0.322 4.491 -0.0979 0.6732 0.0820 2961TIP3 H1 9126 3.646 0.287 4.543 -0.4409 1.9743 0.5283 2961TIP3 H2 9127 3.686 0.319 4.401 0.1668 -0.7964 0.0132 2962TIP3 OH2 9128 3.246 1.307 4.473 0.1974 0.2662 0.3265 2962TIP3 H1 9129 3.218 1.288 4.563 0.5952 -0.4625 0.3036 2962TIP3 H2 9130 3.198 1.386 4.449 0.0196 0.4159 1.1503 2963TIP3 OH2 9131 3.876 1.936 1.690 -0.3945 -0.2071 -0.1999 2963TIP3 H1 9132 3.801 1.880 1.671 0.0226 -0.4958 -1.0673 2963TIP3 H2 9133 3.945 1.904 1.631 0.0928 0.7026 -0.1405 2964TIP3 OH2 9134 2.373 0.176 3.019 -0.4204 -0.5182 -0.7785 2964TIP3 H1 9135 2.373 0.178 2.924 1.1335 -1.2952 -0.8301 2964TIP3 H2 9136 2.443 0.115 3.042 -0.7105 -0.2900 0.8593 2965TIP3 OH2 9137 4.071 4.365 3.975 0.1556 0.0267 0.2370 2965TIP3 H1 9138 4.096 4.324 4.058 0.3545 -1.5451 -0.5457 2965TIP3 H2 9139 3.976 4.372 3.980 0.2879 1.6290 1.3002 2966TIP3 OH2 9140 0.333 2.096 2.716 0.4913 0.1310 -0.5096 2966TIP3 H1 9141 0.274 2.027 2.687 2.7864 -1.2701 -2.2455 2966TIP3 H2 9142 0.401 2.050 2.766 0.8534 1.4858 0.3190 2967TIP3 OH2 9143 1.320 4.502 4.774 0.3961 0.5503 0.3834 2967TIP3 H1 9144 1.296 4.412 4.751 -1.1442 1.4772 -2.0852 2967TIP3 H2 9145 1.393 4.523 4.715 0.9256 0.8471 1.1344 2968TIP3 OH2 9146 1.111 0.164 3.152 0.8922 0.7415 0.2780 2968TIP3 H1 9147 1.157 0.086 3.120 -0.7538 -0.2792 0.2780 2968TIP3 H2 9148 1.041 0.129 3.206 -0.1539 2.2201 -0.0728 2969TIP3 OH2 9149 0.751 0.502 1.382 0.2904 0.3495 0.1542 2969TIP3 H1 9150 0.827 0.460 1.341 0.4270 0.1531 0.5985 2969TIP3 H2 9151 0.723 0.568 1.319 0.6352 0.2054 -0.1545 2970TIP3 OH2 9152 2.284 2.026 4.740 -0.4668 -0.3334 0.0149 2970TIP3 H1 9153 2.311 1.983 4.659 -0.8631 1.5851 -1.2167 2970TIP3 H2 9154 2.352 2.003 4.803 -0.5031 -2.4231 -0.6429 2971TIP3 OH2 9155 3.457 4.461 1.895 -0.3301 -0.1185 0.4868 2971TIP3 H1 9156 3.541 4.439 1.936 -0.1806 1.2368 0.9497 2971TIP3 H2 9157 3.419 4.527 1.953 -1.0806 0.3129 -0.4789 2972TIP3 OH2 9158 2.293 1.235 0.645 -0.4665 -0.3848 -0.1490 2972TIP3 H1 9159 2.283 1.142 0.623 -1.2609 -0.0884 -1.0994 2972TIP3 H2 9160 2.304 1.278 0.561 -1.4207 0.5391 0.1811 2973TIP3 OH2 9161 4.116 3.992 3.523 0.1007 0.2392 -0.2420 2973TIP3 H1 9162 4.121 4.058 3.592 0.7426 1.1985 -1.1844 2973TIP3 H2 9163 4.206 3.965 3.508 0.1112 0.8725 -1.4671 2974TIP3 OH2 9164 2.227 4.136 3.793 -0.2051 0.0298 -0.4536 2974TIP3 H1 9165 2.289 4.191 3.746 0.8083 0.7201 1.5538 2974TIP3 H2 9166 2.159 4.196 3.825 0.6561 0.1253 1.3439 2975TIP3 OH2 9167 4.557 0.891 4.437 -0.7772 0.1892 -0.0030 2975TIP3 H1 9168 4.538 0.822 4.502 -1.2194 -0.2698 -0.6022 2975TIP3 H2 9169 4.647 0.875 4.410 -0.6607 0.2541 0.3439 2976TIP3 OH2 9170 0.092 0.158 3.411 0.8049 0.0400 0.0437 2976TIP3 H1 9171 0.128 0.244 3.389 2.0195 0.3822 2.9119 2976TIP3 H2 9172 0.163 0.097 3.390 0.9219 0.0524 0.3946 2977TIP3 OH2 9173 1.525 3.735 1.316 -0.1622 0.1449 0.5513 2977TIP3 H1 9174 1.572 3.698 1.391 0.6777 -1.0376 -0.5214 2977TIP3 H2 9175 1.433 3.721 1.337 0.1006 -1.3673 0.8007 2978TIP3 OH2 9176 4.643 4.473 1.321 -0.1077 -0.6437 -0.3459 2978TIP3 H1 9177 4.722 4.454 1.372 0.0789 -0.6515 -0.6313 2978TIP3 H2 9178 4.654 4.422 1.240 -0.0887 -0.1249 -0.6755 2979TIP3 OH2 9179 1.891 1.239 0.876 -0.2451 -0.8936 0.0317 2979TIP3 H1 9180 1.954 1.308 0.856 1.6237 -1.9929 1.7184 2979TIP3 H2 9181 1.926 1.162 0.832 -0.5584 -1.4451 0.7314 2980TIP3 OH2 9182 1.171 1.513 3.792 -0.6050 0.0219 0.2945 2980TIP3 H1 9183 1.116 1.590 3.778 1.0999 1.3218 0.4060 2980TIP3 H2 9184 1.252 1.533 3.745 -0.3958 -2.0397 -0.2795 2981TIP3 OH2 9185 2.674 3.066 4.649 -0.5360 -0.0141 0.1370 2981TIP3 H1 9186 2.691 3.094 4.560 -0.9272 -0.9555 -0.2508 2981TIP3 H2 9187 2.654 3.146 4.697 -2.0722 0.3356 -1.0164 2982TIP3 OH2 9188 2.059 2.378 1.887 -0.8443 0.0411 -0.3638 2982TIP3 H1 9189 2.052 2.374 1.791 -0.1120 3.5287 -0.6948 2982TIP3 H2 9190 2.152 2.361 1.904 -0.3474 2.2420 -0.6158 2983TIP3 OH2 9191 1.012 0.863 4.362 0.0254 -0.2140 -0.5225 2983TIP3 H1 9192 1.047 0.777 4.342 0.1163 -0.2288 -0.2988 2983TIP3 H2 9193 0.927 0.846 4.404 -0.4483 -0.1685 -1.4461 2984TIP3 OH2 9194 4.360 1.371 3.792 0.5247 -0.0578 -0.3482 2984TIP3 H1 9195 4.356 1.440 3.858 0.7977 -2.4132 2.3260 2984TIP3 H2 9196 4.272 1.333 3.790 0.7829 -0.6619 -0.6010 2985TIP3 OH2 9197 3.112 0.020 2.852 0.5479 -0.4765 0.2069 2985TIP3 H1 9198 3.058 4.805 2.910 -0.0383 -0.7684 -0.5961 2985TIP3 H2 9199 3.145 0.090 2.908 0.7390 -1.2578 1.1075 2986TIP3 OH2 9200 3.332 2.592 2.691 0.1282 -0.1909 0.3219 2986TIP3 H1 9201 3.356 2.625 2.605 -0.1760 -1.5037 -0.3075 2986TIP3 H2 9202 3.339 2.667 2.749 0.0014 0.8089 -0.9117 2987TIP3 OH2 9203 3.017 4.371 4.601 0.2794 0.1102 0.5664 2987TIP3 H1 9204 2.982 4.460 4.612 1.8787 0.6837 1.4572 2987TIP3 H2 9205 3.037 4.365 4.507 -0.9065 0.2468 0.2908 2988TIP3 OH2 9206 2.716 1.047 2.697 0.4876 -0.1027 0.6299 2988TIP3 H1 9207 2.713 0.962 2.742 0.3125 0.1830 1.1634 2988TIP3 H2 9208 2.809 1.069 2.692 0.4167 0.9309 2.9033 2989TIP3 OH2 9209 4.680 2.333 1.287 0.1116 -0.3790 0.0232 2989TIP3 H1 9210 4.652 2.271 1.219 -1.2825 -0.2706 0.4752 2989TIP3 H2 9211 4.732 2.398 1.240 -0.1372 -0.7550 -0.7970 2990TIP3 OH2 9212 4.048 1.854 3.353 -0.1877 -0.4438 -0.4105 2990TIP3 H1 9213 3.988 1.908 3.405 0.3232 -0.5871 0.3422 2990TIP3 H2 9214 4.129 1.905 3.350 0.2447 -1.0850 0.1610 2991TIP3 OH2 9215 4.503 3.727 1.339 0.5779 -0.5771 -0.7570 2991TIP3 H1 9216 4.551 3.748 1.259 0.4382 2.5444 -0.1612 2991TIP3 H2 9217 4.437 3.796 1.346 -0.6391 -1.8249 1.1070 2992TIP3 OH2 9218 3.453 1.702 0.372 -0.1537 0.0456 0.0417 2992TIP3 H1 9219 3.420 1.757 0.443 1.3499 0.7821 0.2157 2992TIP3 H2 9220 3.547 1.694 0.390 0.1045 -0.4481 -1.4127 2993TIP3 OH2 9221 4.033 0.628 3.213 -0.5881 0.3185 -0.3033 2993TIP3 H1 9222 3.964 0.675 3.260 -1.4178 -2.1482 1.1670 2993TIP3 H2 9223 3.986 0.566 3.157 0.4417 -0.2392 -0.5883 2994TIP3 OH2 9224 4.333 3.409 2.108 0.1948 -0.0421 0.2164 2994TIP3 H1 9225 4.307 3.371 2.192 0.6075 -1.1290 -0.1380 2994TIP3 H2 9226 4.404 3.470 2.130 -0.1354 0.1672 0.7272 2995TIP3 OH2 9227 1.267 4.403 1.265 0.8325 0.0172 -0.3073 2995TIP3 H1 9228 1.171 4.403 1.268 0.7768 0.0932 -1.4568 2995TIP3 H2 9229 1.290 4.314 1.239 0.9143 0.6745 -2.7444 2996TIP3 OH2 9230 1.673 0.827 1.521 -0.4483 -0.2601 0.1522 2996TIP3 H1 9231 1.708 0.816 1.433 0.6015 -2.4090 0.7653 2996TIP3 H2 9232 1.730 0.893 1.561 -1.0796 0.9107 -0.7999 2997TIP3 OH2 9233 0.054 3.973 4.152 -0.5407 0.0557 -0.1539 2997TIP3 H1 9234 4.827 4.039 4.174 0.2307 0.6092 0.5322 2997TIP3 H2 9235 0.034 3.899 4.208 -1.4328 -0.3206 -0.9541 2998TIP3 OH2 9236 4.629 4.620 3.122 0.2973 -0.4244 0.2512 2998TIP3 H1 9237 4.705 4.584 3.076 0.7283 1.2609 -0.4064 2998TIP3 H2 9238 4.662 4.698 3.166 -1.5493 1.9900 -2.3271 2999TIP3 OH2 9239 0.991 3.654 2.199 -0.2132 0.0249 0.0103 2999TIP3 H1 9240 0.899 3.658 2.172 -0.3415 2.5938 0.4725 2999TIP3 H2 9241 0.987 3.655 2.295 0.3188 -3.8033 0.2055 3000TIP3 OH2 9242 2.151 4.513 2.125 -0.3762 0.2592 0.6354 3000TIP3 H1 9243 2.069 4.464 2.121 -0.1801 -0.1732 1.6596 3000TIP3 H2 9244 2.145 4.564 2.205 0.3005 0.3199 0.6556 3001TIP3 OH2 9245 2.007 1.109 1.882 0.0064 -0.4533 0.1069 3001TIP3 H1 9246 2.031 1.195 1.847 1.7967 -0.9848 -0.0966 3001TIP3 H2 9247 2.058 1.101 1.963 -1.8820 -0.4200 1.3464 3002TIP3 OH2 9248 1.372 0.970 4.097 -0.1077 -0.4869 -0.1408 3002TIP3 H1 9249 1.340 1.054 4.065 -0.5739 -0.4591 0.3834 3002TIP3 H2 9250 1.405 0.988 4.185 1.9456 -0.3923 -0.8822 3003TIP3 OH2 9251 0.568 0.331 3.804 -0.2050 -0.0541 -0.3526 3003TIP3 H1 9252 0.566 0.406 3.863 1.7078 1.1794 -1.7697 3003TIP3 H2 9253 0.620 0.265 3.852 -0.2338 0.2382 0.0881 3004TIP3 OH2 9254 0.679 2.671 1.683 -0.0490 -0.4205 -0.3151 3004TIP3 H1 9255 0.708 2.693 1.772 -1.0614 -0.4949 0.0458 3004TIP3 H2 9256 0.665 2.755 1.641 -0.1555 -0.3822 -0.2042 3005TIP3 OH2 9257 2.352 4.732 4.701 -0.2882 -0.0700 0.3194 3005TIP3 H1 9258 2.257 4.725 4.700 -0.2819 -0.1459 0.1530 3005TIP3 H2 9259 2.375 4.744 4.793 -0.3297 -1.6981 0.5573 3006TIP3 OH2 9260 3.160 4.614 0.100 -0.9488 0.3993 -0.1206 3006TIP3 H1 9261 3.193 4.548 0.161 -0.4093 -0.5612 -1.4008 3006TIP3 H2 9262 3.175 4.698 0.144 0.1193 -0.2145 0.7296 3007TIP3 OH2 9263 1.997 2.329 2.483 0.4174 -0.1204 -0.1691 3007TIP3 H1 9264 2.060 2.328 2.554 0.8624 -1.5048 -0.5522 3007TIP3 H2 9265 2.035 2.388 2.418 0.6964 0.0398 0.1360 3008TIP3 OH2 9266 1.496 1.881 1.448 -0.1645 -0.4907 0.5457 3008TIP3 H1 9267 1.438 1.956 1.461 -0.9083 -1.1181 0.8986 3008TIP3 H2 9268 1.510 1.878 1.353 0.3685 0.4480 0.5793 3009TIP3 OH2 9269 0.301 4.069 0.898 0.6458 0.4106 -0.4209 3009TIP3 H1 9270 0.275 4.153 0.860 0.5765 0.9322 0.7312 3009TIP3 H2 9271 0.361 4.031 0.834 -1.5610 -0.0379 -2.3277 3010TIP3 OH2 9272 1.180 1.732 0.682 -0.3660 -0.0440 0.8845 3010TIP3 H1 9273 1.189 1.826 0.697 0.7912 -0.3575 2.3046 3010TIP3 H2 9274 1.267 1.703 0.657 -0.6762 -0.7783 0.6253 3011TIP3 OH2 9275 2.813 2.150 4.670 -0.0686 -0.2802 0.2856 3011TIP3 H1 9276 2.859 2.227 4.703 1.2090 -0.8806 -0.0540 3011TIP3 H2 9277 2.740 2.186 4.619 -0.6665 0.6771 1.7538 3012TIP3 OH2 9278 4.000 3.348 4.344 0.4403 0.3209 -0.1298 3012TIP3 H1 9279 4.049 3.354 4.262 1.2505 -0.2565 0.2914 3012TIP3 H2 9280 3.939 3.421 4.341 0.5054 0.3555 -1.2113 3013TIP3 OH2 9281 0.467 1.252 0.437 -0.2251 0.5460 0.1969 3013TIP3 H1 9282 0.381 1.242 0.397 -0.1687 0.1277 0.1832 3013TIP3 H2 9283 0.467 1.191 0.510 0.2561 0.1560 -0.1275 3014TIP3 OH2 9284 1.225 1.789 0.322 -0.0508 -0.2802 -0.1721 3014TIP3 H1 9285 1.130 1.801 0.324 -0.0081 0.0928 -0.3049 3014TIP3 H2 9286 1.261 1.869 0.361 0.2271 -0.1443 -0.6994 3015TIP3 OH2 9287 1.312 0.070 2.369 -0.3462 -0.2336 -0.3246 3015TIP3 H1 9288 1.303 0.139 2.304 1.0107 0.4028 0.1183 3015TIP3 H2 9289 1.224 0.035 2.380 -1.1211 1.5781 -0.4144 3016TIP3 OH2 9290 0.394 2.731 0.166 -0.4145 -0.3254 -0.3859 3016TIP3 H1 9291 0.324 2.698 0.109 -0.4471 -2.5881 0.8285 3016TIP3 H2 9292 0.458 2.660 0.168 -0.0391 0.0185 1.7380 3017TIP3 OH2 9293 0.188 2.644 3.206 0.4425 -0.2177 0.4220 3017TIP3 H1 9294 0.103 2.662 3.246 0.1799 -2.6628 1.1444 3017TIP3 H2 9295 0.244 2.619 3.279 1.5530 0.4975 -0.1553 3018TIP3 OH2 9296 4.258 3.341 2.986 0.2711 0.7518 0.1617 3018TIP3 H1 9297 4.318 3.368 2.917 1.0486 1.3634 1.0362 3018TIP3 H2 9298 4.201 3.417 2.999 -0.4223 0.3296 -0.3746 3019TIP3 OH2 9299 0.081 2.886 2.059 -0.0247 0.4289 0.3242 3019TIP3 H1 9300 4.835 2.870 2.099 0.6591 1.4985 2.3199 3019TIP3 H2 9301 0.078 2.838 1.976 -1.5414 -1.8393 1.5818 3020TIP3 OH2 9302 3.405 0.981 3.928 -0.0444 -0.7735 0.2105 3020TIP3 H1 9303 3.443 1.008 4.012 -1.2421 -0.8595 0.8046 3020TIP3 H2 9304 3.322 0.939 3.951 -0.1907 -1.1927 -0.9931 3021TIP3 OH2 9305 0.341 3.365 3.147 -0.3228 -0.0528 0.3257 3021TIP3 H1 9306 0.386 3.309 3.211 0.3993 -0.0282 -0.1472 3021TIP3 H2 9307 0.269 3.312 3.115 -1.3377 0.2917 1.8915 3022TIP3 OH2 9308 2.608 4.443 2.508 0.1033 -0.1445 -0.2743 3022TIP3 H1 9309 2.644 4.359 2.481 -1.5565 -0.6180 -1.1382 3022TIP3 H2 9310 2.593 4.491 2.427 0.9815 0.9878 0.2020 3023TIP3 OH2 9311 1.996 4.408 2.691 -0.4765 -0.1098 0.3424 3023TIP3 H1 9312 2.072 4.395 2.635 -0.0411 -0.1571 0.9432 3023TIP3 H2 9313 2.010 4.494 2.732 -0.5595 -0.2821 0.7399 3024TIP3 OH2 9314 0.011 3.496 1.767 0.1135 0.0303 -0.1216 3024TIP3 H1 9315 4.791 3.570 1.781 -0.5399 -0.6125 0.6676 3024TIP3 H2 9316 0.093 3.522 1.808 -0.2221 0.1931 0.4587 3025TIP3 OH2 9317 2.091 3.567 3.721 0.0963 -0.0066 0.4135 3025TIP3 H1 9318 2.127 3.652 3.745 0.2521 0.2103 -0.5755 3025TIP3 H2 9319 2.168 3.513 3.702 0.0668 -0.7367 2.1335 3026TIP3 OH2 9320 3.520 2.200 0.773 -0.0532 -1.1852 -0.5948 3026TIP3 H1 9321 3.476 2.174 0.853 -2.3802 -0.7400 -1.6421 3026TIP3 H2 9322 3.602 2.240 0.802 -0.7093 -1.2844 1.5188 3027TIP3 OH2 9323 1.631 1.913 2.055 -0.3406 -0.3279 0.0606 3027TIP3 H1 9324 1.641 1.890 2.148 0.2948 0.7122 0.2702 3027TIP3 H2 9325 1.594 2.002 2.056 -0.8740 -0.5332 -0.6905 3028TIP3 OH2 9326 3.833 1.325 2.966 -0.7235 -0.4727 -0.6145 3028TIP3 H1 9327 3.818 1.232 2.976 -2.6599 0.0102 1.8635 3028TIP3 H2 9328 3.864 1.355 3.051 -1.0266 1.2785 -1.0629 3029TIP3 OH2 9329 3.160 2.852 1.755 0.0957 -0.1825 0.5673 3029TIP3 H1 9330 3.249 2.847 1.720 -0.4213 -0.8674 -0.7150 3029TIP3 H2 9331 3.154 2.940 1.793 0.2863 1.1879 -2.2978 3030TIP3 OH2 9332 4.288 1.873 0.324 0.4663 -0.3880 0.1756 3030TIP3 H1 9333 4.209 1.924 0.342 -0.7011 -1.5473 -1.4563 3030TIP3 H2 9334 4.293 1.810 0.396 1.5354 1.4298 1.8270 3031TIP3 OH2 9335 0.062 4.431 2.290 -0.2170 0.4159 -0.5871 3031TIP3 H1 9336 0.011 4.479 2.355 -0.0842 0.1962 -0.3179 3031TIP3 H2 9337 0.134 4.490 2.268 0.2814 0.1141 0.1858 3032TIP3 OH2 9338 1.580 2.844 4.576 -0.3986 0.0950 0.7408 3032TIP3 H1 9339 1.511 2.777 4.571 -0.6753 0.3616 0.9456 3032TIP3 H2 9340 1.553 2.911 4.513 -0.6620 0.5005 1.2764 3033TIP3 OH2 9341 2.804 2.776 2.384 0.2219 0.6444 -0.1531 3033TIP3 H1 9342 2.893 2.765 2.349 -0.2013 1.4207 -1.5419 3033TIP3 H2 9343 2.782 2.867 2.365 -0.7188 0.5801 0.5707 3034TIP3 OH2 9344 0.115 0.127 2.882 0.0358 -0.0379 0.2242 3034TIP3 H1 9345 0.209 0.132 2.867 -0.1460 0.9243 -0.7593 3034TIP3 H2 9346 0.076 0.168 2.804 -1.2607 -2.1080 -0.2869 3035TIP3 OH2 9347 0.500 0.513 2.472 0.2380 1.0013 0.2477 3035TIP3 H1 9348 0.567 0.522 2.540 0.6062 -2.5519 0.5012 3035TIP3 H2 9349 0.417 0.513 2.519 0.4935 -1.4817 0.8345 3036TIP3 OH2 9350 1.637 3.744 1.052 0.1740 0.3536 0.2838 3036TIP3 H1 9351 1.717 3.797 1.047 -0.6316 1.5434 -0.9203 3036TIP3 H2 9352 1.605 3.757 1.141 0.2187 1.5992 0.1394 3037TIP3 OH2 9353 4.297 2.075 4.695 0.0694 0.5893 0.8919 3037TIP3 H1 9354 4.370 2.134 4.710 1.4647 -0.5465 -0.9798 3037TIP3 H2 9355 4.316 1.999 4.749 0.6347 0.0427 -0.0454 3038TIP3 OH2 9356 1.481 3.892 0.216 -0.0286 0.0025 0.1135 3038TIP3 H1 9357 1.525 3.873 0.298 -2.2568 -1.4867 1.0716 3038TIP3 H2 9358 1.387 3.889 0.237 -0.6674 0.5316 -2.2728 3039TIP3 OH2 9359 2.442 3.951 4.804 0.7349 -0.4513 0.1052 3039TIP3 H1 9360 2.535 3.952 4.822 0.6638 0.1348 0.4505 3039TIP3 H2 9361 2.434 3.900 4.723 1.4986 0.6626 -0.7000 3040TIP3 OH2 9362 0.119 2.441 0.151 -0.4195 -0.0181 0.5392 3040TIP3 H1 9363 0.081 2.464 0.236 -0.3932 -1.1166 0.8725 3040TIP3 H2 9364 0.206 2.408 0.173 -0.8943 -1.5571 0.2575 3041TIP3 OH2 9365 3.478 2.198 3.520 -0.3537 0.3098 -0.2131 3041TIP3 H1 9366 3.485 2.157 3.607 1.6700 2.4251 0.7360 3041TIP3 H2 9367 3.563 2.181 3.479 -0.4017 1.3578 -0.7871 3042TIP3 OH2 9368 0.136 3.618 2.950 0.0070 0.3301 0.0897 3042TIP3 H1 9369 0.074 3.567 3.002 -2.8108 1.5672 -1.7872 3042TIP3 H2 9370 0.213 3.628 3.006 -1.0930 -2.0772 2.2221 3043TIP3 OH2 9371 3.079 1.446 0.742 0.1266 0.1724 -0.1938 3043TIP3 H1 9372 3.053 1.355 0.728 -2.8389 1.1228 -1.8275 3043TIP3 H2 9373 2.997 1.496 0.734 1.6925 3.0318 0.1943 3044TIP3 OH2 9374 1.559 1.363 4.488 0.0281 0.0810 0.7791 3044TIP3 H1 9375 1.502 1.408 4.550 -1.0110 -0.4631 0.2401 3044TIP3 H2 9376 1.554 1.271 4.514 -1.4683 -0.3570 -0.8739 3045TIP3 OH2 9377 0.850 3.522 1.505 -0.2284 -0.0483 -0.2422 3045TIP3 H1 9378 0.803 3.452 1.551 0.1149 -0.7823 -0.9928 3045TIP3 H2 9379 0.847 3.497 1.413 -0.1512 0.9655 -0.5370 3046TIP3 OH2 9380 2.991 3.527 1.001 0.1621 0.1596 0.0569 3046TIP3 H1 9381 2.907 3.550 1.041 -0.1902 -0.1614 -0.4799 3046TIP3 H2 9382 3.003 3.434 1.021 1.3692 0.6731 1.8455 3047TIP3 OH2 9383 4.700 0.495 1.301 0.1962 0.1064 0.5193 3047TIP3 H1 9384 4.758 0.442 1.356 -1.2390 -1.7908 0.2900 3047TIP3 H2 9385 4.748 0.504 1.218 0.9813 0.2133 0.9766 3048TIP3 OH2 9386 3.146 3.168 3.164 -0.1506 0.4830 0.0686 3048TIP3 H1 9387 3.153 3.096 3.226 -0.1911 0.5114 0.1060 3048TIP3 H2 9388 3.202 3.236 3.199 -0.0184 0.4250 -0.0307 3049TIP3 OH2 9389 4.551 4.834 2.295 0.0407 0.0634 0.4894 3049TIP3 H1 9390 4.517 0.082 2.273 0.9255 0.7049 1.5645 3049TIP3 H2 9391 4.474 4.784 2.323 -0.2972 0.9228 1.1425 3050TIP3 OH2 9392 2.333 0.452 0.142 0.3576 0.6352 -0.0640 3050TIP3 H1 9393 2.259 0.498 0.183 -2.1067 -0.9772 -2.3704 3050TIP3 H2 9394 2.382 0.416 0.215 -0.5858 2.5265 1.6067 3051TIP3 OH2 9395 3.377 2.729 0.335 -0.0624 -0.6280 0.5487 3051TIP3 H1 9396 3.370 2.694 0.424 -0.0676 0.6942 1.0834 3051TIP3 H2 9397 3.351 2.820 0.342 1.7960 0.0431 -0.4287 3052TIP3 OH2 9398 3.436 1.275 0.185 0.3916 0.2472 0.2958 3052TIP3 H1 9399 3.494 1.241 0.253 -0.2689 0.3621 0.9346 3052TIP3 H2 9400 3.393 1.351 0.226 1.2009 1.3373 -0.8117 3053TIP3 OH2 9401 2.220 1.908 0.535 0.7502 0.4169 0.3030 3053TIP3 H1 9402 2.247 1.837 0.477 1.1832 1.9148 -1.4245 3053TIP3 H2 9403 2.301 1.940 0.574 0.4693 -0.5249 1.7147 3054TIP3 OH2 9404 4.708 3.843 3.912 0.6594 0.3409 -0.0891 3054TIP3 H1 9405 4.684 3.931 3.939 1.1809 0.5885 -0.4062 3054TIP3 H2 9406 4.643 3.819 3.846 -2.5142 -1.4463 3.3160 3055TIP3 OH2 9407 2.158 0.550 0.749 0.4167 -0.4600 -0.6988 3055TIP3 H1 9408 2.077 0.529 0.796 -0.1886 -0.3594 -1.6844 3055TIP3 H2 9409 2.227 0.516 0.806 -0.1629 1.3351 1.1901 3056TIP3 OH2 9410 2.443 4.802 1.819 0.3275 0.6409 0.5186 3056TIP3 H1 9411 2.399 4.741 1.878 -1.4091 1.2333 -0.1027 3056TIP3 H2 9412 2.499 0.016 1.877 0.1983 -0.1036 1.3486 3057TIP3 OH2 9413 4.069 4.316 0.803 0.0001 0.7096 -0.3771 3057TIP3 H1 9414 4.147 4.362 0.834 -1.2135 1.0418 2.3885 3057TIP3 H2 9415 3.999 4.381 0.806 -0.9331 -0.2770 -0.2321 3058TIP3 OH2 9416 1.274 3.792 4.545 0.1789 0.2469 0.1429 3058TIP3 H1 9417 1.264 3.730 4.617 1.0146 0.7383 0.6903 3058TIP3 H2 9418 1.186 3.799 4.507 0.2231 -1.9271 -0.4977 3059TIP3 OH2 9419 0.312 2.914 2.832 0.6062 -0.1673 0.2696 3059TIP3 H1 9420 0.260 2.991 2.809 0.2780 -0.3144 0.5143 3059TIP3 H2 9421 0.294 2.899 2.925 -0.9025 -1.7056 -0.2036 3060TIP3 OH2 9422 1.090 1.125 4.421 0.5771 -0.0039 0.1649 3060TIP3 H1 9423 1.085 1.033 4.394 1.6955 0.3832 -1.4625 3060TIP3 H2 9424 1.173 1.131 4.469 -1.0627 -0.5286 3.3687 3061TIP3 OH2 9425 2.419 4.066 1.761 0.2358 -0.8119 0.4599 3061TIP3 H1 9426 2.330 4.063 1.797 0.2273 -1.5807 0.3832 3061TIP3 H2 9427 2.423 4.151 1.716 0.4095 0.4551 2.6764 3062TIP3 OH2 9428 1.864 3.735 2.097 0.2182 0.4046 -0.2342 3062TIP3 H1 9429 1.861 3.649 2.140 2.0781 0.1370 -0.5685 3062TIP3 H2 9430 1.875 3.797 2.169 -1.1479 0.4019 0.0098 3063TIP3 OH2 9431 3.652 2.994 3.161 -0.2270 -0.0601 0.0786 3063TIP3 H1 9432 3.641 3.083 3.194 -0.6099 -0.0299 -0.1256 3063TIP3 H2 9433 3.563 2.960 3.154 -0.0657 -0.5886 0.5026 3064TIP3 OH2 9434 3.064 2.912 0.251 -0.0746 0.1338 -0.1029 3064TIP3 H1 9435 3.009 2.863 0.189 0.4818 0.0553 -0.5490 3064TIP3 H2 9436 3.053 2.866 0.334 -0.4207 -0.0830 -0.2638 3065TIP3 OH2 9437 2.506 3.784 2.216 -0.1198 0.0146 -0.0442 3065TIP3 H1 9438 2.417 3.749 2.223 -0.0745 -0.3282 -1.0965 3065TIP3 H2 9439 2.496 3.869 2.174 0.0364 0.0733 0.0336 3066TIP3 OH2 9440 0.818 0.668 3.463 0.0547 -0.3353 -0.2700 3066TIP3 H1 9441 0.855 0.580 3.466 0.4270 -0.1891 -0.4855 3066TIP3 H2 9442 0.845 0.702 3.378 -0.4695 -0.1766 -0.3696 3067TIP3 OH2 9443 3.903 2.535 2.175 -0.5459 -0.2266 -0.1766 3067TIP3 H1 9444 3.913 2.558 2.083 0.7022 2.7200 0.5822 3067TIP3 H2 9445 3.813 2.504 2.183 -0.8696 0.0454 -2.2536 3068TIP3 OH2 9446 4.246 2.406 2.207 0.4978 0.4985 0.5085 3068TIP3 H1 9447 4.238 2.345 2.133 2.7856 2.0039 -1.1181 3068TIP3 H2 9448 4.303 2.362 2.269 1.6530 0.6964 -0.3836 3069TIP3 OH2 9449 0.745 1.886 0.206 -0.0696 0.0409 0.3110 3069TIP3 H1 9450 0.674 1.928 0.254 -0.0461 -0.0939 0.4630 3069TIP3 H2 9451 0.705 1.857 0.125 -0.5379 -1.3374 1.0139 3070TIP3 OH2 9452 2.236 2.029 3.734 0.0357 0.5352 -0.4247 3070TIP3 H1 9453 2.225 1.946 3.688 -1.7248 -0.2813 1.2898 3070TIP3 H2 9454 2.313 2.017 3.789 1.3068 1.0155 -2.0344 3071TIP3 OH2 9455 4.043 1.388 2.755 0.1731 0.3887 0.1352 3071TIP3 H1 9456 4.081 1.306 2.722 0.1345 0.4144 0.0285 3071TIP3 H2 9457 3.990 1.360 2.831 -0.2662 0.2442 -0.2163 3072TIP3 OH2 9458 2.125 2.258 4.573 0.3749 0.3436 0.3222 3072TIP3 H1 9459 2.096 2.236 4.662 -0.7856 -2.2317 -0.6004 3072TIP3 H2 9460 2.200 2.200 4.557 -1.4132 -1.6141 -1.4503 3073TIP3 OH2 9461 4.470 1.149 0.067 -0.2247 -0.1633 -0.6590 3073TIP3 H1 9462 4.404 1.197 0.016 -0.1217 2.6127 1.5898 3073TIP3 H2 9463 4.420 1.086 0.119 -0.7022 -0.4119 -1.4014 3074TIP3 OH2 9464 3.364 1.344 2.610 0.0670 0.1333 -0.2604 3074TIP3 H1 9465 3.444 1.362 2.660 0.6038 0.1450 -1.1078 3074TIP3 H2 9466 3.330 1.263 2.648 1.2628 -0.6612 -0.8263 3075TIP3 OH2 9467 1.222 3.249 1.984 -0.1247 -0.3517 0.1524 3075TIP3 H1 9468 1.303 3.273 2.029 -0.3754 0.0449 0.4007 3075TIP3 H2 9469 1.152 3.287 2.038 -0.3966 1.2189 -1.2026 3076TIP3 OH2 9470 0.160 2.342 4.406 -0.1162 -0.4736 -0.4271 3076TIP3 H1 9471 0.209 2.371 4.329 0.6660 -0.5128 0.0531 3076TIP3 H2 9472 0.171 2.412 4.469 0.7819 -1.2571 0.3094 3077TIP3 OH2 9473 1.249 2.750 3.172 0.2140 0.1550 1.0452 3077TIP3 H1 9474 1.214 2.839 3.168 -0.3951 -0.1113 0.0950 3077TIP3 H2 9475 1.328 2.753 3.118 -0.2693 -0.0753 0.3167 3078TIP3 OH2 9476 2.393 1.678 1.852 -0.1234 0.6286 0.3806 3078TIP3 H1 9477 2.484 1.709 1.858 0.0333 0.4241 -0.7126 3078TIP3 H2 9478 2.389 1.634 1.768 -1.1169 0.1962 0.6471 3079TIP3 OH2 9479 2.448 0.058 1.176 0.1025 0.4648 -0.4849 3079TIP3 H1 9480 2.355 0.052 1.152 -0.3969 0.5476 1.3079 3079TIP3 H2 9481 2.494 0.016 1.103 -1.5034 -1.7863 -0.3068 3080TIP3 OH2 9482 3.854 4.468 2.645 -0.0787 0.3210 0.0813 3080TIP3 H1 9483 3.784 4.404 2.654 -0.8969 1.0772 -0.7028 3080TIP3 H2 9484 3.912 4.432 2.578 -0.7845 0.5797 -0.6973 3081TIP3 OH2 9485 1.431 2.241 0.666 0.1182 0.3888 0.9241 3081TIP3 H1 9486 1.509 2.188 0.652 0.6248 1.4036 -0.4349 3081TIP3 H2 9487 1.465 2.331 0.673 -0.9625 1.0173 -1.0219 3082TIP3 OH2 9488 3.968 4.536 3.447 -0.2113 -0.3564 0.0619 3082TIP3 H1 9489 3.988 4.446 3.421 2.1138 0.1290 -0.0475 3082TIP3 H2 9490 3.970 4.534 3.543 0.7048 -0.2565 0.0474 3083TIP3 OH2 9491 1.839 2.874 0.730 -0.5471 -0.1736 -0.7011 3083TIP3 H1 9492 1.908 2.918 0.780 -0.9433 -2.1187 1.7569 3083TIP3 H2 9493 1.883 2.841 0.652 1.0197 -0.2627 0.1758 3084TIP3 OH2 9494 2.360 2.499 0.854 -0.5109 0.0473 -0.0187 3084TIP3 H1 9495 2.362 2.450 0.936 0.4017 -0.3959 -0.2976 3084TIP3 H2 9496 2.303 2.574 0.873 -0.0869 0.1040 1.1115 3085TIP3 OH2 9497 0.092 1.847 2.927 -0.1625 -0.2424 -0.1988 3085TIP3 H1 9498 0.023 1.912 2.932 0.1528 0.0232 1.0395 3085TIP3 H2 9499 0.109 1.837 2.833 1.4487 3.2802 -0.4626 3086TIP3 OH2 9500 2.732 3.638 2.125 0.0549 0.3022 -0.3190 3086TIP3 H1 9501 2.653 3.638 2.180 -0.2091 0.4371 -0.6922 3086TIP3 H2 9502 2.700 3.664 2.038 0.3882 -0.4258 -0.6590 3087TIP3 OH2 9503 4.633 3.439 4.322 -0.3107 -0.4080 0.0027 3087TIP3 H1 9504 4.566 3.383 4.282 0.3329 -1.4679 0.3635 3087TIP3 H2 9505 4.644 3.510 4.260 -0.3239 -1.2949 -1.0539 3088TIP3 OH2 9506 0.773 2.580 2.117 0.2919 0.4995 0.3957 3088TIP3 H1 9507 0.685 2.618 2.118 -0.2305 -0.6340 -0.5088 3088TIP3 H2 9508 0.811 2.604 2.201 -0.4263 2.0433 0.3048 3089TIP3 OH2 9509 3.862 4.427 4.764 0.1362 0.0998 0.2969 3089TIP3 H1 9510 3.941 4.441 4.712 1.1341 -0.3467 1.6357 3089TIP3 H2 9511 3.894 4.420 0.016 -1.4777 0.3098 0.9174 3090TIP3 OH2 9512 3.611 2.659 4.171 0.0771 0.0809 -0.2385 3090TIP3 H1 9513 3.645 2.611 4.247 -0.8188 -0.7468 -0.3366 3090TIP3 H2 9514 3.659 2.622 4.097 -0.6756 -0.7549 -0.3233 3091TIP3 OH2 9515 1.360 2.806 1.884 -0.2732 -0.1316 -0.0288 3091TIP3 H1 9516 1.309 2.731 1.853 0.8216 -0.1721 -1.8512 3091TIP3 H2 9517 1.313 2.883 1.851 -2.1078 0.1691 2.8897 3092TIP3 OH2 9518 2.840 1.621 2.920 -0.1513 0.2183 0.6928 3092TIP3 H1 9519 2.750 1.605 2.890 -0.2442 0.5121 0.8134 3092TIP3 H2 9520 2.863 1.706 2.884 0.0578 0.1699 0.7114 3093TIP3 OH2 9521 3.425 3.021 0.990 0.2536 0.0996 0.0938 3093TIP3 H1 9522 3.408 3.079 1.064 -1.9385 1.5284 -1.4456 3093TIP3 H2 9523 3.459 3.078 0.921 -1.3930 -0.4886 -1.2653 3094TIP3 OH2 9524 2.933 0.556 3.211 0.0858 0.5503 0.1726 3094TIP3 H1 9525 2.947 0.462 3.217 0.3452 0.4807 -1.2173 3094TIP3 H2 9526 2.945 0.588 3.301 0.0031 -0.7233 0.6594 3095TIP3 OH2 9527 1.395 1.392 2.629 0.2859 -0.1691 0.5646 3095TIP3 H1 9528 1.359 1.430 2.549 0.3056 -0.3125 0.4883 3095TIP3 H2 9529 1.394 1.298 2.614 1.8748 -0.1302 0.0562 3096TIP3 OH2 9530 3.983 4.786 2.982 0.4636 0.3416 -0.7438 3096TIP3 H1 9531 4.054 4.783 3.046 -0.7725 -0.0111 0.6574 3096TIP3 H2 9532 3.953 0.038 2.983 0.6776 0.4202 -1.1110 3097TIP3 OH2 9533 3.618 1.908 1.379 -0.3203 -0.0009 -0.6930 3097TIP3 H1 9534 3.660 1.843 1.436 -2.4966 -0.5785 0.3705 3097TIP3 H2 9535 3.652 1.992 1.410 -1.4796 -0.2906 1.5913 3098TIP3 OH2 9536 3.500 1.163 3.316 -0.5656 0.3149 -0.3203 3098TIP3 H1 9537 3.467 1.179 3.404 -0.3659 -0.2951 -0.1293 3098TIP3 H2 9538 3.463 1.079 3.291 0.2577 -0.0428 -0.3796 3099TIP3 OH2 9539 1.845 1.715 1.740 0.4545 -0.6633 -0.2485 3099TIP3 H1 9540 1.761 1.757 1.761 0.8924 -0.6374 1.6257 3099TIP3 H2 9541 1.887 1.776 1.678 -0.6473 -0.3961 -0.7662 3100TIP3 OH2 9542 2.779 4.731 1.157 -0.4797 -0.0014 0.2892 3100TIP3 H1 9543 2.870 4.716 1.129 -0.3768 0.1844 0.5228 3100TIP3 H2 9544 2.744 4.790 1.091 -0.6060 -0.5271 -0.1194 3101TIP3 OH2 9545 1.749 4.051 4.640 -0.2820 -0.2120 -0.2323 3101TIP3 H1 9546 1.801 4.131 4.640 -0.1540 -0.2909 -1.1835 3101TIP3 H2 9547 1.702 4.053 4.724 1.0051 0.0002 0.5056 3102TIP3 OH2 9548 0.972 1.079 2.423 -0.2679 0.0203 0.5957 3102TIP3 H1 9549 1.057 1.056 2.384 -0.5404 0.1585 -0.0952 3102TIP3 H2 9550 0.931 1.136 2.358 -0.7933 0.1454 1.0338 3103TIP3 OH2 9551 4.753 0.981 3.132 -0.1521 0.2295 0.0390 3103TIP3 H1 9552 4.821 1.042 3.160 0.1897 -0.1509 0.0571 3103TIP3 H2 9553 4.671 1.019 3.164 0.2459 -0.3856 1.9569 3104TIP3 OH2 9554 2.011 4.336 1.866 -0.0952 0.1819 -0.3410 3104TIP3 H1 9555 2.055 4.256 1.895 1.7043 0.2701 -2.5411 3104TIP3 H2 9556 1.971 4.313 1.783 -0.5649 1.2487 -0.4326 3105TIP3 OH2 9557 4.582 2.465 4.120 -0.4049 0.3089 0.3454 3105TIP3 H1 9558 4.624 2.402 4.178 -0.1516 -0.2095 -0.3970 3105TIP3 H2 9559 4.492 2.435 4.112 -0.4974 0.5000 0.6242 3106TIP3 OH2 9560 3.697 0.537 3.257 0.0542 0.1236 -0.3751 3106TIP3 H1 9561 3.628 0.599 3.234 -0.3310 -0.7282 -1.6205 3106TIP3 H2 9562 3.669 0.500 3.341 0.3229 1.6392 0.4170 3107TIP3 OH2 9563 1.148 1.221 3.806 0.0873 0.3573 0.5829 3107TIP3 H1 9564 1.234 1.218 3.764 0.5139 0.2978 1.4277 3107TIP3 H2 9565 1.126 1.314 3.810 -0.8108 0.2700 -1.4156 3108TIP3 OH2 9566 1.855 1.228 1.558 -0.1614 0.5976 0.3599 3108TIP3 H1 9567 1.927 1.239 1.497 -1.5763 0.3701 -1.4337 3108TIP3 H2 9568 1.838 1.316 1.593 0.1198 0.8837 -0.2205 3109TIP3 OH2 9569 3.244 2.289 3.685 -0.4459 0.6319 -0.4205 3109TIP3 H1 9570 3.309 2.322 3.748 -0.2502 -1.8378 0.7707 3109TIP3 H2 9571 3.167 2.343 3.702 0.3106 1.5480 0.3005 3110TIP3 OH2 9572 1.690 0.389 0.804 0.0422 -0.5244 0.2535 3110TIP3 H1 9573 1.666 0.315 0.750 1.1911 -0.5090 -0.2995 3110TIP3 H2 9574 1.781 0.407 0.782 -0.0110 0.6185 0.8772 3111TIP3 OH2 9575 4.693 1.897 3.241 0.6914 -0.1942 -0.7869 3111TIP3 H1 9576 4.736 1.885 3.325 1.0073 -0.9327 -1.0449 3111TIP3 H2 9577 4.721 1.983 3.211 -0.4981 0.6661 0.4777 3112TIP3 OH2 9578 3.541 4.791 0.160 0.0545 0.3709 0.1917 3112TIP3 H1 9579 3.503 4.738 0.090 -0.6585 2.6836 -1.2745 3112TIP3 H2 9580 3.469 0.005 0.193 0.9523 1.2740 0.8025 3113TIP3 OH2 9581 4.342 2.918 1.045 0.0934 0.2904 0.0599 3113TIP3 H1 9582 4.374 2.982 1.108 -2.2319 0.6375 0.9982 3113TIP3 H2 9583 4.289 2.858 1.097 2.4365 -2.7080 -0.7053 3114TIP3 OH2 9584 2.394 4.404 4.380 -0.5281 0.1683 0.2938 3114TIP3 H1 9585 2.304 4.427 4.358 -0.3014 -0.9479 -2.1335 3114TIP3 H2 9586 2.394 4.308 4.386 0.4823 0.1561 0.3104 3115TIP3 OH2 9587 0.563 3.325 3.955 -0.4120 0.0182 0.1592 3115TIP3 H1 9588 0.507 3.391 3.995 -0.8029 0.2726 -0.7861 3115TIP3 H2 9589 0.627 3.375 3.905 1.3608 -0.2231 2.0444 3116TIP3 OH2 9590 3.915 2.903 0.607 -0.2787 0.0659 -0.7894 3116TIP3 H1 9591 3.961 2.896 0.524 -0.0649 0.7668 -0.7366 3116TIP3 H2 9592 3.959 2.975 0.653 0.6348 -1.3018 0.5900 3117TIP3 OH2 9593 3.253 0.340 0.582 -0.4249 0.5518 0.3212 3117TIP3 H1 9594 3.166 0.345 0.545 -0.5842 1.1593 0.7717 3117TIP3 H2 9595 3.298 0.419 0.552 -0.3907 0.7943 0.9767 3118TIP3 OH2 9596 1.732 1.202 1.850 0.2735 -0.3318 0.1584 3118TIP3 H1 9597 1.742 1.120 1.802 1.8082 -1.2843 2.0082 3118TIP3 H2 9598 1.782 1.266 1.798 -0.4876 -0.6329 -1.0037 3119TIP3 OH2 9599 2.979 0.252 2.743 -0.1450 0.0345 0.0095 3119TIP3 H1 9600 3.027 0.327 2.706 -0.1697 -0.5040 -1.1422 3119TIP3 H2 9601 3.047 0.198 2.784 0.0788 -0.0644 -0.4768 3120TIP3 OH2 9602 2.944 2.085 2.981 -0.4604 0.4554 0.2286 3120TIP3 H1 9603 2.903 2.150 3.038 -2.1208 0.8546 -1.3607 3120TIP3 H2 9604 2.973 2.016 3.041 -1.4206 1.2288 1.6323 3121TIP3 OH2 9605 4.050 4.368 2.466 0.0409 -0.1202 0.5491 3121TIP3 H1 9606 4.090 4.436 2.520 1.8414 0.2498 -1.1171 3121TIP3 H2 9607 4.096 4.287 2.491 0.5201 -0.0357 -0.0237 3122TIP3 OH2 9608 3.881 3.066 3.426 0.0389 -0.1597 0.1134 3122TIP3 H1 9609 3.800 3.014 3.433 -0.2889 0.2543 -0.5134 3122TIP3 H2 9610 3.900 3.068 3.332 0.2566 0.5292 0.1691 3123TIP3 OH2 9611 3.364 2.695 4.730 -0.3823 -0.0243 0.1094 3123TIP3 H1 9612 3.371 2.755 4.804 1.2499 -1.2581 1.0139 3123TIP3 H2 9613 3.312 2.743 4.665 -0.0145 1.9372 1.1974 3124TIP3 OH2 9614 0.926 3.971 1.286 0.2553 0.8794 -0.0469 3124TIP3 H1 9615 0.945 4.048 1.340 1.2883 0.9321 -0.4452 3124TIP3 H2 9616 0.921 3.899 1.349 0.0252 1.1570 0.2585 3125TIP3 OH2 9617 2.621 3.336 1.004 0.4811 0.2185 -0.3059 3125TIP3 H1 9618 2.608 3.417 1.053 0.8285 0.3077 -0.3606 3125TIP3 H2 9619 2.546 3.333 0.944 -0.8443 -0.7092 1.3203 3126TIP3 OH2 9620 0.731 0.116 2.681 -0.2111 0.1888 -0.8181 3126TIP3 H1 9621 0.764 0.148 2.597 1.5493 0.3451 -0.1038 3126TIP3 H2 9622 0.763 0.179 2.745 0.8944 -1.4119 0.2915 3127TIP3 OH2 9623 1.462 0.532 0.816 -0.4281 -0.0855 0.5244 3127TIP3 H1 9624 1.413 0.542 0.734 -1.1108 -0.7088 0.8471 3127TIP3 H2 9625 1.516 0.454 0.802 -0.2851 0.0141 0.5317 3128TIP3 OH2 9626 4.612 2.137 2.274 -0.3321 0.1834 -0.0795 3128TIP3 H1 9627 4.642 2.225 2.252 0.0795 0.8828 2.8859 3128TIP3 H2 9628 4.531 2.151 2.323 0.4363 -0.9717 1.5851 3129TIP3 OH2 9629 3.951 2.052 3.571 -0.4590 -0.1563 0.4822 3129TIP3 H1 9630 3.995 2.137 3.569 1.8241 -1.2259 1.7629 3129TIP3 H2 9631 3.985 2.009 3.649 -0.1933 -2.9343 -1.0453 3130TIP3 OH2 9632 0.494 2.968 1.773 0.1154 0.3015 0.1903 3130TIP3 H1 9633 0.478 3.041 1.834 -0.4637 -0.5453 1.0816 3130TIP3 H2 9634 0.423 2.906 1.791 1.7699 -1.4540 0.9512 3131TIP3 OH2 9635 4.262 2.137 1.435 -0.7032 0.5058 0.0807 3131TIP3 H1 9636 4.287 2.196 1.507 -0.8470 -0.3082 0.8175 3131TIP3 H2 9637 4.188 2.087 1.470 0.2819 -1.0835 0.0078 3132TIP3 OH2 9638 4.016 2.059 2.402 0.0742 0.2192 0.0995 3132TIP3 H1 9639 4.012 2.152 2.380 -1.9848 -0.0160 -0.7930 3132TIP3 H2 9640 4.088 2.025 2.348 0.1675 1.1044 -0.3547 3133TIP3 OH2 9641 4.821 1.914 1.875 0.1116 0.6418 -0.4609 3133TIP3 H1 9642 4.802 1.839 1.930 -0.6385 1.3525 0.2860 3133TIP3 H2 9643 4.823 1.879 1.786 -0.2468 -0.2454 -0.1297 3134TIP3 OH2 9644 3.389 4.379 2.635 -0.1638 -0.6106 0.0293 3134TIP3 H1 9645 3.484 4.376 2.644 -0.0436 1.2046 -0.2937 3134TIP3 H2 9646 3.375 4.403 2.544 -0.8585 0.9625 0.5188 3135TIP3 OH2 9647 0.751 4.420 3.915 -0.0697 0.0275 0.4779 3135TIP3 H1 9648 0.676 4.450 3.863 -0.4867 -0.2601 0.9153 3135TIP3 H2 9649 0.739 4.325 3.922 2.2201 -0.6658 -2.5172 3136TIP3 OH2 9650 0.967 2.322 1.420 0.2600 -0.0322 0.8044 3136TIP3 H1 9651 1.060 2.343 1.427 0.0645 2.2583 -1.8503 3136TIP3 H2 9652 0.926 2.403 1.390 -2.3653 -1.4165 0.3537 3137TIP3 OH2 9653 4.285 3.246 4.423 0.1604 -0.0681 0.0213 3137TIP3 H1 9654 4.256 3.158 4.399 -1.5873 0.2604 0.8084 3137TIP3 H2 9655 4.222 3.304 4.382 -0.0374 0.7030 1.3562 3138TIP3 OH2 9656 1.669 1.737 0.321 -0.7140 0.4949 0.1926 3138TIP3 H1 9657 1.700 1.825 0.298 1.9649 -0.6534 -1.0914 3138TIP3 H2 9658 1.736 1.678 0.285 -1.2278 -1.9865 2.9260 3139TIP3 OH2 9659 3.559 1.011 2.277 0.0335 0.3807 -0.1076 3139TIP3 H1 9660 3.529 1.095 2.241 0.7563 0.9740 0.6467 3139TIP3 H2 9661 3.654 1.015 2.271 0.0489 -0.8997 -1.1721 3140TIP3 OH2 9662 3.240 0.964 1.181 -0.5475 0.0823 -0.6892 3140TIP3 H1 9663 3.197 0.961 1.267 1.3726 -1.4423 0.2862 3140TIP3 H2 9664 3.217 0.881 1.139 -1.3445 0.7521 -1.6334 3141TIP3 OH2 9665 0.427 0.281 3.255 0.3522 0.4253 0.0343 3141TIP3 H1 9666 0.460 0.318 3.337 1.0043 0.2784 -0.1528 3141TIP3 H2 9667 0.380 0.202 3.281 1.8864 -0.4905 0.1583 3142TIP3 OH2 9668 4.671 4.561 1.050 0.5152 -0.4777 0.1199 3142TIP3 H1 9669 4.628 4.587 1.131 -0.1057 -0.5838 -0.1728 3142TIP3 H2 9670 4.616 4.492 1.014 1.0855 -0.8205 -0.1171 3143TIP3 OH2 9671 1.222 2.545 1.861 -0.2214 -0.1134 -0.4559 3143TIP3 H1 9672 1.213 2.477 1.794 -0.4802 0.5331 -1.0816 3143TIP3 H2 9673 1.134 2.557 1.896 -0.2237 0.0800 -0.5257 3144TIP3 OH2 9674 0.688 1.735 3.656 -0.2739 -0.1758 0.5061 3144TIP3 H1 9675 0.652 1.648 3.673 -0.1686 -0.1948 0.6371 3144TIP3 H2 9676 0.726 1.729 3.569 0.5842 -0.5459 0.8917 3145TIP3 OH2 9677 1.881 2.404 1.170 0.0088 0.0407 -0.3724 3145TIP3 H1 9678 1.819 2.474 1.192 -0.1014 0.7058 -2.5494 3145TIP3 H2 9679 1.840 2.358 1.097 1.5546 -0.2291 -1.1138 3146TIP3 OH2 9680 2.675 1.290 4.611 0.3171 -0.1068 0.4105 3146TIP3 H1 9681 2.769 1.310 4.607 -0.0610 1.8100 -3.1910 3146TIP3 H2 9682 2.662 1.224 4.542 -0.9690 -0.5962 1.0871 3147TIP3 OH2 9683 2.154 3.353 1.650 -0.0150 -0.3782 -0.9011 3147TIP3 H1 9684 2.081 3.344 1.711 0.4086 0.2692 -0.2771 3147TIP3 H2 9685 2.231 3.364 1.706 0.7166 -1.9866 -1.5337 3148TIP3 OH2 9686 1.089 4.076 2.762 -0.1092 0.3787 0.5284 3148TIP3 H1 9687 1.007 4.027 2.749 1.1655 -1.7983 0.1542 3148TIP3 H2 9688 1.096 4.086 2.857 -0.7355 0.4594 0.5692 3149TIP3 OH2 9689 1.188 2.543 3.552 -0.5732 0.5780 0.2866 3149TIP3 H1 9690 1.117 2.512 3.496 -1.0044 -0.4193 1.3523 3149TIP3 H2 9691 1.267 2.531 3.500 -1.0306 0.3438 -0.3694 3150TIP3 OH2 9692 0.561 1.427 2.616 -0.2389 -0.2017 0.3342 3150TIP3 H1 9693 0.483 1.447 2.564 0.5096 -1.6622 -1.4473 3150TIP3 H2 9694 0.567 1.332 2.615 1.0679 -0.1506 1.2237 3151TIP3 OH2 9695 3.787 3.171 1.612 -0.3097 0.3875 0.2666 3151TIP3 H1 9696 3.792 3.259 1.648 -1.7645 -0.0401 1.6412 3151TIP3 H2 9697 3.694 3.159 1.591 0.1784 -0.1318 -1.7845 3152TIP3 OH2 9698 2.527 1.513 3.679 -0.0727 -0.1526 0.0257 3152TIP3 H1 9699 2.599 1.520 3.617 0.4992 1.7003 0.8067 3152TIP3 H2 9700 2.459 1.465 3.632 -0.7690 3.4188 -3.1792 3153TIP3 OH2 9701 0.018 3.698 0.932 0.0380 0.2803 0.2470 3153TIP3 H1 9702 0.096 3.698 0.988 0.1248 2.4188 0.2132 3153TIP3 H2 9703 0.043 3.647 0.855 1.1382 0.3212 0.5685 3154TIP3 OH2 9704 2.685 4.012 2.718 -0.0405 -0.3915 0.6345 3154TIP3 H1 9705 2.719 3.924 2.735 -1.3927 -1.1067 -0.2159 3154TIP3 H2 9706 2.600 4.014 2.763 -0.2641 0.2839 0.1918 3155TIP3 OH2 9707 1.760 4.479 1.918 -0.1038 0.9577 -0.3654 3155TIP3 H1 9708 1.852 4.457 1.932 -0.1227 0.3749 -1.1128 3155TIP3 H2 9709 1.754 4.507 1.827 -0.9536 -0.7663 -0.8976 3156TIP3 OH2 9710 3.036 3.264 4.804 0.6807 0.0301 -0.0510 3156TIP3 H1 9711 3.023 3.266 4.709 0.2257 -2.0484 -0.0818 3156TIP3 H2 9712 3.106 3.327 4.820 1.9792 -0.8342 -2.0005 3157TIP3 OH2 9713 2.134 0.976 3.306 0.1312 -0.5552 0.1168 3157TIP3 H1 9714 2.110 1.055 3.257 -1.0280 -0.8932 0.1241 3157TIP3 H2 9715 2.119 0.998 3.397 0.9081 -0.4157 0.2225 3158TIP3 OH2 9716 4.140 1.465 1.671 0.1703 0.1797 0.1843 3158TIP3 H1 9717 4.160 1.473 1.577 3.0938 0.8777 0.7732 3158TIP3 H2 9718 4.179 1.382 1.697 -0.0346 0.3128 0.9238 3159TIP3 OH2 9719 2.281 2.444 1.391 0.0744 0.3154 -0.3576 3159TIP3 H1 9720 2.205 2.440 1.450 -0.0401 0.1036 -0.5178 3159TIP3 H2 9721 2.318 2.357 1.394 -0.0373 0.2528 -0.7372 3160TIP3 OH2 9722 0.714 2.961 2.915 -0.3197 -0.0443 0.2017 3160TIP3 H1 9723 0.708 2.870 2.945 0.0194 0.2637 1.2286 3160TIP3 H2 9724 0.675 3.012 2.985 1.8193 0.8178 0.8203 3161TIP3 OH2 9725 4.017 1.184 0.287 -0.9961 -0.2840 0.2001 3161TIP3 H1 9726 4.093 1.165 0.232 -1.0207 -1.1191 0.4510 3161TIP3 H2 9727 3.985 1.099 0.314 -2.5640 0.0250 -0.6043 3162TIP3 OH2 9728 0.406 0.782 2.426 0.4211 0.0422 -0.3310 3162TIP3 H1 9729 0.422 0.836 2.503 2.1592 -1.2487 0.2869 3162TIP3 H2 9730 0.433 0.694 2.453 0.3496 -0.5806 -2.1660 3163TIP3 OH2 9731 4.309 0.613 0.114 -0.1578 -0.1485 0.3750 3163TIP3 H1 9732 4.402 0.607 0.138 0.0518 0.1282 -0.3436 3163TIP3 H2 9733 4.264 0.562 0.182 0.6676 -1.6563 -0.1524 3164TIP3 OH2 9734 0.917 2.004 2.746 -0.0732 -0.0718 0.4071 3164TIP3 H1 9735 0.985 1.937 2.737 0.1288 0.3890 -2.4117 3164TIP3 H2 9736 0.903 2.011 2.841 -0.5298 -4.4184 0.8566 3165TIP3 OH2 9737 3.795 2.857 2.910 0.6668 -0.7270 -0.0380 3165TIP3 H1 9738 3.765 2.792 2.974 0.8604 0.1816 1.0232 3165TIP3 H2 9739 3.846 2.808 2.847 -0.8791 -1.9133 -0.4194 3166TIP3 OH2 9740 3.240 2.289 3.394 0.0271 -0.8855 -0.8657 3166TIP3 H1 9741 3.186 2.214 3.418 1.1318 -0.7285 2.7756 3166TIP3 H2 9742 3.312 2.289 3.458 1.9490 1.3798 -2.7876 3167TIP3 OH2 9743 2.294 1.750 0.795 -0.3664 0.0539 -0.0004 3167TIP3 H1 9744 2.337 1.709 0.870 -1.3653 -0.9115 0.0617 3167TIP3 H2 9745 2.304 1.688 0.724 -0.1333 0.6089 -0.4626 3168TIP3 OH2 9746 4.265 4.477 1.198 0.0875 0.0570 0.0303 3168TIP3 H1 9747 4.247 4.431 1.280 -1.2025 1.0471 0.3339 3168TIP3 H2 9748 4.288 4.566 1.226 1.6173 -0.1032 -0.5951 3169TIP3 OH2 9749 2.589 2.743 1.839 0.9652 -0.2568 0.1968 3169TIP3 H1 9750 2.677 2.761 1.806 0.8755 -0.1345 0.0242 3169TIP3 H2 9751 2.581 2.648 1.839 1.2172 -0.2815 0.5239 3170TIP3 OH2 9752 3.801 1.957 4.013 -0.3758 0.7423 0.0806 3170TIP3 H1 9753 3.773 1.984 4.101 -0.3581 -1.3500 0.7801 3170TIP3 H2 9754 3.733 1.897 3.983 -1.5652 3.1056 -2.3614 3171TIP3 OH2 9755 0.695 0.316 1.025 0.5187 0.1780 0.2442 3171TIP3 H1 9756 0.725 0.288 0.938 0.7062 -0.5808 0.5475 3171TIP3 H2 9757 0.772 0.312 1.080 0.2379 -0.1171 0.6260 3172TIP3 OH2 9758 0.345 1.201 0.030 -0.3079 -0.3390 0.0042 3172TIP3 H1 9759 0.275 1.253 4.830 -0.7860 -0.6476 0.4522 3172TIP3 H2 9760 0.412 1.266 0.053 -0.8413 0.0734 0.4368 3173TIP3 OH2 9761 3.533 2.957 2.309 0.4191 0.3236 -0.4381 3173TIP3 H1 9762 3.591 2.884 2.290 2.0282 1.1565 0.9643 3173TIP3 H2 9763 3.583 3.035 2.284 0.1574 1.0822 1.2404 3174TIP3 OH2 9764 1.161 2.897 3.767 -0.1819 -0.7961 -0.3186 3174TIP3 H1 9765 1.180 2.873 3.676 1.2098 -1.0597 0.0209 3174TIP3 H2 9766 1.219 2.970 3.785 -0.6866 -0.5347 0.2773 3175TIP3 OH2 9767 0.263 1.831 1.294 -0.1971 0.3983 -0.4735 3175TIP3 H1 9768 0.282 1.741 1.269 -1.1507 0.5880 -2.0076 3175TIP3 H2 9769 0.191 1.858 1.237 1.0208 2.6138 -1.1099 3176TIP3 OH2 9770 4.468 1.436 0.532 0.0524 0.3286 -0.2830 3176TIP3 H1 9771 4.556 1.451 0.497 0.6123 0.3417 1.0910 3176TIP3 H2 9772 4.482 1.386 0.612 -1.2643 -0.4719 -0.5169 3177TIP3 OH2 9773 4.069 4.821 2.710 -0.1034 -0.0940 -0.3210 3177TIP3 H1 9774 4.021 4.800 2.790 -0.8421 -1.7694 -1.1540 3177TIP3 H2 9775 4.152 0.020 2.741 -0.3450 -0.7555 1.2253 3178TIP3 OH2 9776 0.768 1.229 3.840 -0.2207 0.2127 -0.6960 3178TIP3 H1 9777 0.835 1.172 3.878 -0.0022 2.0453 1.9956 3178TIP3 H2 9778 0.815 1.283 3.777 0.6061 0.5411 0.1690 3179TIP3 OH2 9779 4.177 2.418 0.579 0.6988 0.6770 0.3275 3179TIP3 H1 9780 4.114 2.375 0.521 -0.0409 0.4194 1.2936 3179TIP3 H2 9781 4.157 2.512 0.571 -1.0307 0.5205 1.9130 3180TIP3 OH2 9782 3.598 3.999 0.871 -0.6151 -0.4675 -0.7748 3180TIP3 H1 9783 3.647 4.052 0.808 -0.1133 -1.3337 -1.1347 3180TIP3 H2 9784 3.574 4.060 0.941 2.0176 -0.2300 0.0171 3181TIP3 OH2 9785 4.400 3.324 1.626 0.4591 -0.5909 0.5076 3181TIP3 H1 9786 4.488 3.349 1.598 0.7868 0.4868 2.3357 3181TIP3 H2 9787 4.379 3.385 1.696 -3.0581 1.3021 -1.9104 3182TIP3 OH2 9788 4.186 0.388 1.453 0.0965 0.1963 -0.2183 3182TIP3 H1 9789 4.136 0.461 1.489 -0.9669 -1.3036 1.4884 3182TIP3 H2 9790 4.239 0.357 1.527 0.9206 -0.4485 -1.0598 3183TIP3 OH2 9791 3.882 0.338 0.474 0.1470 0.3383 -0.3300 3183TIP3 H1 9792 3.930 0.406 0.521 -0.8688 0.5990 0.3858 3183TIP3 H2 9793 3.895 0.359 0.381 0.0419 1.3960 -0.1250 3184TIP3 OH2 9794 3.885 1.256 4.136 0.4050 0.3844 -0.0326 3184TIP3 H1 9795 3.924 1.271 4.223 -0.4611 -1.4098 0.7236 3184TIP3 H2 9796 3.952 1.284 4.074 2.1107 -0.7201 1.2310 3185TIP3 OH2 9797 3.224 3.694 0.362 0.2307 -0.2129 0.4121 3185TIP3 H1 9798 3.262 3.781 0.367 -0.3444 0.0560 0.2376 3185TIP3 H2 9799 3.222 3.674 0.268 1.9880 -1.1627 0.5302 3186TIP3 OH2 9800 0.103 4.531 4.122 -0.5842 -0.6317 0.1723 3186TIP3 H1 9801 0.022 4.581 4.131 -0.1793 0.0946 -0.1859 3186TIP3 H2 9802 0.154 4.553 4.199 0.5199 1.2558 -1.0121 3187TIP3 OH2 9803 1.638 1.149 0.976 0.7664 0.3146 -0.2083 3187TIP3 H1 9804 1.593 1.226 1.011 1.3639 0.1139 1.0529 3187TIP3 H2 9805 1.716 1.184 0.934 -0.6057 0.6930 -2.6343 3188TIP3 OH2 9806 1.311 2.810 2.177 0.2806 -0.0435 0.2955 3188TIP3 H1 9807 1.259 2.890 2.168 -1.2748 -0.8274 1.7105 3188TIP3 H2 9808 1.348 2.795 2.090 0.6827 2.2339 0.0129 3189TIP3 OH2 9809 3.161 2.593 0.952 0.1876 0.0318 0.2960 3189TIP3 H1 9810 3.106 2.531 0.999 -0.7183 0.8847 0.3886 3189TIP3 H2 9811 3.201 2.540 0.882 0.3803 -0.9055 1.0917 3190TIP3 OH2 9812 0.994 4.572 3.360 -0.2956 -0.0683 -0.3030 3190TIP3 H1 9813 1.005 4.667 3.362 1.7073 -0.2572 1.1469 3190TIP3 H2 9814 0.903 4.557 3.386 -0.8493 1.4413 -1.2580 3191TIP3 OH2 9815 2.637 2.190 4.194 0.0617 0.2739 -0.4497 3191TIP3 H1 9816 2.665 2.233 4.114 -1.0193 0.1440 -0.9180 3191TIP3 H2 9817 2.547 2.219 4.206 0.6982 1.6274 1.6412 3192TIP3 OH2 9818 3.126 0.747 3.600 -0.3289 -0.1053 -0.1781 3192TIP3 H1 9819 3.090 0.766 3.686 0.1219 -0.1681 0.0266 3192TIP3 H2 9820 3.065 0.788 3.539 0.1590 1.2747 0.2226 3193TIP3 OH2 9821 2.048 0.696 2.222 -0.0961 -0.4133 -0.2852 3193TIP3 H1 9822 2.053 0.772 2.281 0.2782 1.3844 -2.5022 3193TIP3 H2 9823 2.138 0.665 2.215 -0.1457 -0.6495 0.0790 3194TIP3 OH2 9824 4.122 0.056 1.539 -0.6953 -0.3011 -0.0657 3194TIP3 H1 9825 4.070 0.117 1.487 -2.0662 -0.0557 1.5154 3194TIP3 H2 9826 4.112 0.086 1.629 -1.3022 -2.7176 0.7721 3195TIP3 OH2 9827 3.869 1.157 1.917 -0.5153 0.2919 0.6056 3195TIP3 H1 9828 3.910 1.204 1.990 -1.3284 -0.8341 1.8339 3195TIP3 H2 9829 3.823 1.224 1.868 -0.3433 1.0242 1.4209 3196TIP3 OH2 9830 0.220 3.090 4.017 0.3852 -0.2869 0.1219 3196TIP3 H1 9831 0.232 3.082 3.922 -1.2765 0.4508 -0.1936 3196TIP3 H2 9832 0.239 3.003 4.051 0.2998 -0.7601 -0.9850 3197TIP3 OH2 9833 2.757 2.882 1.542 -0.2493 0.3201 0.0119 3197TIP3 H1 9834 2.825 2.922 1.487 -1.0668 1.8480 0.0587 3197TIP3 H2 9835 2.806 2.834 1.610 0.7644 -0.2509 -1.0841 3198TIP3 OH2 9836 0.070 3.660 0.366 -0.6404 0.1164 -0.5725 3198TIP3 H1 9837 0.088 3.743 0.321 0.0961 0.1848 -0.1580 3198TIP3 H2 9838 0.058 3.596 0.295 -1.8260 0.6807 -0.9149 3199TIP3 OH2 9839 3.613 1.252 4.770 -0.0970 -0.2497 0.4154 3199TIP3 H1 9840 3.561 1.305 4.831 -1.2530 -0.9068 0.0443 3199TIP3 H2 9841 3.682 1.214 4.824 -0.9441 -0.6090 1.2892 3200TIP3 OH2 9842 1.267 4.559 1.576 0.1581 0.3956 0.4482 3200TIP3 H1 9843 1.221 4.517 1.649 0.2670 -1.0970 -0.3181 3200TIP3 H2 9844 1.206 4.555 1.503 1.1476 -0.8178 -0.3418 3201TIP3 OH2 9845 4.181 4.599 4.679 0.0307 0.0434 0.6777 3201TIP3 H1 9846 4.191 4.519 4.628 1.4254 1.0059 -0.6313 3201TIP3 H2 9847 4.251 4.595 4.744 1.1614 0.9186 -0.4376 3202TIP3 OH2 9848 1.115 2.239 4.661 0.2701 0.1146 0.4276 3202TIP3 H1 9849 1.033 2.197 4.689 0.1920 -0.6790 -0.8656 3202TIP3 H2 9850 1.141 2.294 4.734 -0.9869 -0.2701 1.1896 3203TIP3 OH2 9851 0.962 0.650 0.972 -0.2092 -0.1624 0.2597 3203TIP3 H1 9852 0.883 0.687 1.010 -0.6141 -1.0109 0.2779 3203TIP3 H2 9853 1.018 0.630 1.047 -0.1492 0.0609 0.2741 3204TIP3 OH2 9854 1.526 4.453 2.397 -0.0706 0.0891 -0.4383 3204TIP3 H1 9855 1.432 4.470 2.410 0.2577 2.5598 -0.8270 3204TIP3 H2 9856 1.538 4.457 2.302 0.4704 -0.0747 -0.3814 3205TIP3 OH2 9857 4.673 3.281 1.325 -0.0142 -0.1684 0.0799 3205TIP3 H1 9858 4.673 3.200 1.376 -1.7871 0.2893 0.9006 3205TIP3 H2 9859 4.646 3.348 1.387 -1.0494 0.6116 -1.1519 3206TIP3 OH2 9860 1.183 4.027 4.257 0.2669 -0.3160 0.6369 3206TIP3 H1 9861 1.196 3.933 4.266 0.5467 -0.2012 1.5962 3206TIP3 H2 9862 1.269 4.061 4.231 0.4556 -0.2122 1.3654 3207TIP3 OH2 9863 2.720 0.198 2.756 0.7080 0.0828 -0.1009 3207TIP3 H1 9864 2.701 0.136 2.686 -0.9059 -0.0474 0.4077 3207TIP3 H2 9865 2.813 0.218 2.746 0.1891 1.4434 -3.3868 3208TIP3 OH2 9866 0.498 4.796 3.485 -0.2629 -0.4261 -0.7745 3208TIP3 H1 9867 0.542 4.759 3.561 -0.1190 -0.7913 -1.0298 3208TIP3 H2 9868 0.565 4.798 3.417 -0.8006 -1.6445 -1.3759 3209TIP3 OH2 9869 4.649 2.856 0.886 1.0126 -0.3049 -0.4104 3209TIP3 H1 9870 4.647 2.788 0.954 0.9131 0.3540 0.2578 3209TIP3 H2 9871 4.597 2.819 0.815 1.1197 -1.0118 -0.1352 3210TIP3 OH2 9872 2.424 1.055 0.161 -0.0922 0.1580 0.3847 3210TIP3 H1 9873 2.329 1.041 0.160 -0.1270 0.4211 0.1234 3210TIP3 H2 9874 2.453 1.012 0.242 -0.5720 0.9695 1.0059 3211TIP3 OH2 9875 4.818 4.590 4.759 -0.4823 -0.9638 1.3933 3211TIP3 H1 9876 4.816 4.583 0.015 -2.9697 -0.2450 1.4662 3211TIP3 H2 9877 4.726 4.596 4.733 0.1703 0.4505 -0.9292 3212TIP3 OH2 9878 2.306 3.611 0.808 0.2040 0.3820 -0.0595 3212TIP3 H1 9879 2.243 3.549 0.846 -0.1283 1.7966 1.8936 3212TIP3 H2 9880 2.379 3.611 0.871 0.7968 0.9783 -0.7361 3213TIP3 OH2 9881 2.215 1.604 0.295 -0.3338 -0.2755 -0.5452 3213TIP3 H1 9882 2.257 1.688 0.279 -0.8270 -0.2136 -1.6978 3213TIP3 H2 9883 2.256 1.544 0.232 -0.1088 -0.8543 0.1428 3214TIP3 OH2 9884 4.493 0.710 2.742 -0.0573 0.0938 0.0132 3214TIP3 H1 9885 4.528 0.680 2.826 0.2526 0.5400 0.0458 3214TIP3 H2 9886 4.464 0.629 2.698 -0.3520 -0.1298 0.6001 3215TIP3 OH2 9887 0.928 2.916 0.169 0.3596 0.3340 0.2981 3215TIP3 H1 9888 0.846 2.900 0.121 0.4169 1.8005 -0.3307 3215TIP3 H2 9889 0.928 2.850 0.239 -0.1397 -1.3110 -1.1756 3216TIP3 OH2 9890 3.149 3.693 0.836 0.5621 -0.4402 0.0554 3216TIP3 H1 9891 3.221 3.732 0.886 0.7602 0.5863 -0.9965 3216TIP3 H2 9892 3.101 3.640 0.901 1.7041 -0.3919 0.9733 3217TIP3 OH2 9893 2.117 1.788 4.176 0.5971 0.0326 0.3688 3217TIP3 H1 9894 2.211 1.785 4.158 0.5187 -0.8617 0.0869 3217TIP3 H2 9895 2.086 1.865 4.128 0.8477 -0.7909 -1.1633 3218TIP3 OH2 9896 2.250 4.114 2.627 0.0553 0.2904 0.3345 3218TIP3 H1 9897 2.259 4.209 2.633 0.2499 0.2958 -0.0058 3218TIP3 H2 9898 2.317 4.088 2.563 0.0342 -0.0802 0.4615 3219TIP3 OH2 9899 3.333 0.138 0.185 -0.6251 0.6105 -0.0389 3219TIP3 H1 9900 3.361 0.229 0.190 -1.4224 0.9065 -0.7052 3219TIP3 H2 9901 3.256 0.140 0.128 -0.5420 -0.5086 -0.2038 3220TIP3 OH2 9902 0.034 4.157 2.717 -0.2065 0.2608 0.3918 3220TIP3 H1 9903 0.061 4.201 2.798 -0.8782 2.6898 -0.6179 3220TIP3 H2 9904 4.782 4.185 2.704 -1.6204 -3.4496 0.9110 3221TIP3 OH2 9905 3.838 4.718 2.521 0.0138 0.0580 0.0343 3221TIP3 H1 9906 3.806 4.761 2.601 -1.7047 -0.6255 -0.2353 3221TIP3 H2 9907 3.877 4.636 2.552 -1.3235 -0.5641 0.1529 3222TIP3 OH2 9908 0.501 1.046 2.335 0.2716 0.4023 0.0383 3222TIP3 H1 9909 0.433 0.982 2.356 -0.4061 1.5240 1.3992 3222TIP3 H2 9910 0.582 1.007 2.369 0.1314 -0.3772 -0.4819 3223TIP3 OH2 9911 2.064 4.710 4.732 0.2576 -0.1077 -0.2193 3223TIP3 H1 9912 2.004 4.637 4.749 0.3829 -0.0071 0.7289 3223TIP3 H2 9913 2.087 4.742 4.819 -1.6132 2.5876 -0.5876 3224TIP3 OH2 9914 4.269 1.074 2.883 -0.1320 0.4583 -0.3870 3224TIP3 H1 9915 4.301 1.139 2.822 -0.7506 1.4307 0.2922 3224TIP3 H2 9916 4.331 1.076 2.956 0.0146 0.0651 -0.4962 3225TIP3 OH2 9917 2.886 2.772 1.762 -0.2321 0.3561 -0.1765 3225TIP3 H1 9918 2.969 2.803 1.726 -0.2315 0.2920 -0.2310 3225TIP3 H2 9919 2.892 2.790 1.856 0.1882 -0.4217 -0.0493 3226TIP3 OH2 9920 2.943 3.652 2.411 -0.2691 -0.4470 -0.3549 3226TIP3 H1 9921 2.988 3.663 2.327 -0.2635 -0.7715 -0.3947 3226TIP3 H2 9922 2.856 3.689 2.395 0.0625 0.4274 -0.1962 3227TIP3 OH2 9923 1.532 0.772 2.930 -0.5710 0.1081 0.4892 3227TIP3 H1 9924 1.608 0.829 2.938 -0.4268 0.0774 -0.5725 3227TIP3 H2 9925 1.497 0.766 3.019 2.3538 -2.1989 1.6631 3228TIP3 OH2 9926 0.436 2.929 3.319 0.3742 -0.5021 0.0077 3228TIP3 H1 9927 0.440 3.021 3.343 -0.1815 -0.8928 1.7370 3228TIP3 H2 9928 0.527 2.900 3.318 0.4605 -0.3129 1.1400 3229TIP3 OH2 9929 2.231 1.057 2.960 0.0003 -0.2025 -0.1662 3229TIP3 H1 9930 2.277 1.030 2.881 1.2139 -0.9232 0.7646 3229TIP3 H2 9931 2.168 0.986 2.977 -0.6823 0.2349 -0.7893 3230TIP3 OH2 9932 2.495 4.412 0.026 -0.3213 0.2133 0.4524 3230TIP3 H1 9933 2.444 4.332 0.019 -2.1258 1.4130 -0.9749 3230TIP3 H2 9934 2.544 4.418 4.783 -3.6120 2.6303 -1.6414 3231TIP3 OH2 9935 3.167 1.492 2.724 0.0253 0.0296 -0.0160 3231TIP3 H1 9936 3.243 1.445 2.691 1.3424 3.7942 -3.1094 3231TIP3 H2 9937 3.195 1.527 2.809 1.1353 0.0219 -0.3690 3232TIP3 OH2 9938 3.593 3.185 1.817 0.1573 0.3322 -0.4023 3232TIP3 H1 9939 3.664 3.215 1.874 -0.0410 3.2190 -1.4953 3232TIP3 H2 9940 3.517 3.236 1.845 -1.7367 -2.9531 1.0026 3233TIP3 OH2 9941 3.098 1.583 4.808 -0.2717 -0.1554 0.4106 3233TIP3 H1 9942 3.094 1.643 0.044 -1.7534 -0.6637 0.7787 3233TIP3 H2 9943 3.084 1.640 4.732 0.2373 0.2268 0.5962 3234TIP3 OH2 9944 1.606 0.901 4.805 0.5299 -0.0718 0.6014 3234TIP3 H1 9945 1.611 0.843 0.042 0.0283 1.2473 1.7015 3234TIP3 H2 9946 1.582 0.986 0.004 -0.8314 0.3802 -1.1572 3235TIP3 OH2 9947 4.485 2.556 3.539 -0.3874 -0.3219 0.0745 3235TIP3 H1 9948 4.393 2.582 3.540 -0.4281 -0.2993 -1.6976 3235TIP3 H2 9949 4.530 2.624 3.590 -1.1709 0.4140 -0.1922 3236TIP3 OH2 9950 4.779 3.284 3.622 0.1928 -0.0450 0.1345 3236TIP3 H1 9951 4.825 3.212 3.579 -0.9799 0.0623 -1.4009 3236TIP3 H2 9952 4.702 3.245 3.661 1.1580 -0.1055 2.0965 3237TIP3 OH2 9953 3.011 4.008 1.934 -0.0466 1.2083 0.4563 3237TIP3 H1 9954 3.036 4.068 2.004 -0.3496 0.4877 1.1992 3237TIP3 H2 9955 2.923 3.980 1.957 -0.8508 2.3019 -1.1574 3238TIP3 OH2 9956 4.372 3.492 4.024 0.6656 0.2437 0.2242 3238TIP3 H1 9957 4.405 3.447 4.101 -1.1649 -0.0493 0.8986 3238TIP3 H2 9958 4.438 3.476 3.956 1.7332 -0.4963 1.3886 3239TIP3 OH2 9959 1.368 4.521 0.946 -0.2648 0.3118 -0.1827 3239TIP3 H1 9960 1.288 4.479 0.913 0.4183 -1.2239 0.0430 3239TIP3 H2 9961 1.339 4.608 0.975 -1.8812 -0.2517 0.0089 3240TIP3 OH2 9962 0.284 3.006 1.161 -0.4257 0.0771 -0.2480 3240TIP3 H1 9963 0.238 3.087 1.140 -0.1996 0.2687 -0.0179 3240TIP3 H2 9964 0.216 2.946 1.189 -0.4697 0.6127 0.8741 3241TIP3 OH2 9965 4.323 2.669 4.290 -0.6103 -0.2336 -0.0450 3241TIP3 H1 9966 4.330 2.588 4.240 1.1391 0.1947 -0.5784 3241TIP3 H2 9967 4.413 2.701 4.297 -1.2627 1.7550 -0.0162 3242TIP3 OH2 9968 0.270 1.201 1.700 -0.5123 -0.3279 0.1486 3242TIP3 H1 9969 0.311 1.205 1.786 -1.1231 0.2840 0.4222 3242TIP3 H2 9970 0.178 1.179 1.718 -0.7225 0.1465 -0.3178 3243TIP3 OH2 9971 3.038 2.807 2.236 0.0092 -0.0841 0.0978 3243TIP3 H1 9972 3.087 2.878 2.279 -0.9101 -0.3307 1.6658 3243TIP3 H2 9973 3.103 2.762 2.182 1.1231 0.6105 0.8025 3244TIP3 OH2 9974 0.773 0.242 0.774 0.0449 0.0529 -0.2207 3244TIP3 H1 9975 0.808 0.331 0.778 -0.7753 0.3410 0.6751 3244TIP3 H2 9976 0.761 0.226 0.680 0.1475 0.9008 -0.3875 3245TIP3 OH2 9977 2.018 2.225 1.339 0.3013 -1.1865 -0.1120 3245TIP3 H1 9978 2.079 2.187 1.277 2.1162 1.3703 -0.0470 3245TIP3 H2 9979 1.981 2.301 1.293 -1.1666 -1.3821 0.6605 3246TIP3 OH2 9980 2.807 3.787 3.729 -0.5482 0.6233 0.8323 3246TIP3 H1 9981 2.801 3.879 3.703 -1.7904 0.2067 -0.5785 3246TIP3 H2 9982 2.888 3.781 3.779 -0.6404 2.5527 1.3190 3247TIP3 OH2 9983 2.978 1.643 0.367 -0.1022 0.2302 -0.4068 3247TIP3 H1 9984 2.899 1.690 0.340 0.9049 1.3152 -1.5875 3247TIP3 H2 9985 3.048 1.684 0.317 1.0428 -1.5384 -0.3107 3248TIP3 OH2 9986 4.367 1.299 3.539 0.2299 -0.4651 -0.5779 3248TIP3 H1 9987 4.407 1.332 3.619 -0.4241 -2.8202 0.7931 3248TIP3 H2 9988 4.325 1.376 3.500 0.3659 0.6957 1.4366 3249TIP3 OH2 9989 0.464 3.257 4.372 0.1956 -0.3730 -0.1243 3249TIP3 H1 9990 0.405 3.320 4.332 -0.3301 -0.8059 -0.0468 3249TIP3 H2 9991 0.457 3.179 4.316 0.6332 -0.4545 -0.0711 3250TIP3 OH2 9992 2.108 1.382 3.268 0.1038 -0.2277 0.8288 3250TIP3 H1 9993 2.203 1.382 3.258 0.0471 1.0813 0.0806 3250TIP3 H2 9994 2.075 1.427 3.190 -1.1313 -0.6521 1.0759 3251TIP3 OH2 9995 1.820 2.921 3.531 -0.2934 0.1401 -0.2063 3251TIP3 H1 9996 1.867 2.931 3.614 1.6070 1.0148 -1.3265 3251TIP3 H2 9997 1.866 2.849 3.487 -1.2926 -0.3244 -0.5079 3252TIP3 OH2 9998 0.822 4.689 0.068 0.0013 -0.2346 0.3340 3252TIP3 H1 9999 0.789 4.703 4.818 -0.5747 -0.5306 0.4990 3252TIP3 H210000 0.850 4.776 0.097 -2.4897 0.4556 0.9289 3253TIP3 OH210001 1.598 4.632 3.122 -0.6692 0.2097 -0.2231 3253TIP3 H110002 1.548 4.663 3.197 -0.8089 0.0388 -0.2466 3253TIP3 H210003 1.602 4.707 3.063 -1.4463 0.0298 -0.5118 3254TIP3 OH210004 1.992 0.548 4.643 -0.0885 0.1394 -0.6614 3254TIP3 H110005 2.060 0.508 4.697 -0.6586 -0.4053 -0.3254 3254TIP3 H210006 1.915 0.491 4.655 -1.2065 1.8159 0.5182 3255TIP3 OH210007 0.053 0.738 2.646 0.4981 0.7511 -0.3039 3255TIP3 H110008 0.098 0.688 2.578 1.2697 -0.9113 1.3609 3255TIP3 H210009 0.007 0.673 2.698 -1.0240 2.0987 0.1321 3256TIP3 OH210010 0.969 1.126 4.032 0.3463 0.9339 0.4496 3256TIP3 H110011 0.991 1.191 4.097 -0.3195 -1.5699 3.4075 3256TIP3 H210012 1.052 1.105 3.989 0.6371 3.2918 -0.2688 3257TIP3 OH210013 2.589 0.905 4.137 -0.0951 -0.0909 -0.1050 3257TIP3 H110014 2.501 0.919 4.171 1.2154 2.0464 2.8422 3257TIP3 H210015 2.628 0.992 4.132 1.7230 -0.9069 -1.8718 3258TIP3 OH210016 1.560 4.209 3.603 0.0290 0.1859 -0.3994 3258TIP3 H110017 1.603 4.125 3.590 0.5266 0.1577 1.1918 3258TIP3 H210018 1.593 4.264 3.532 -0.5069 -1.0158 -1.6147 3259TIP3 OH210019 3.089 0.806 2.042 -0.2298 0.7116 -0.1212 3259TIP3 H110020 3.071 0.774 2.130 -0.1425 2.0335 0.3850 3259TIP3 H210021 3.067 0.732 1.985 2.6742 -1.3314 1.1528 3260TIP3 OH210022 4.162 2.414 0.072 0.3737 0.1354 -0.6909 3260TIP3 H110023 4.098 2.481 0.050 -0.8402 -0.9752 -0.6288 3260TIP3 H210024 4.215 2.405 4.832 1.0589 1.6602 -0.4605 3261TIP3 OH210025 0.592 1.757 1.698 0.0516 0.1781 0.1761 3261TIP3 H110026 0.643 1.832 1.728 -0.9312 0.3302 1.5510 3261TIP3 H210027 0.554 1.720 1.777 -0.7811 -0.8147 -0.6471 3262TIP3 OH210028 3.270 0.053 3.246 -0.4277 0.2650 -0.0159 3262TIP3 H110029 3.336 4.822 3.237 -0.6236 -0.1870 1.6997 3262TIP3 H210030 3.209 0.037 3.174 0.4842 -0.2706 -0.6913 3263TIP3 OH210031 3.017 3.265 3.737 0.4667 0.3992 -0.4179 3263TIP3 H110032 3.104 3.232 3.762 -0.0108 -1.5143 -1.0957 3263TIP3 H210033 3.013 3.252 3.642 -0.3674 0.9745 -0.4689 3264TIP3 OH210034 4.552 1.995 2.615 0.0353 0.4714 -0.0636 3264TIP3 H110035 4.545 1.911 2.568 1.4698 0.0437 0.4209 3264TIP3 H210036 4.523 1.975 2.704 -0.4431 0.7018 -0.1688 3265TIP3 OH210037 4.664 0.514 1.024 -0.2024 -0.2038 -0.1768 3265TIP3 H110038 4.719 0.482 0.953 0.2994 1.8954 -0.8173 3265TIP3 H210039 4.607 0.441 1.045 0.9905 -1.5464 -1.3648 3266TIP3 OH210040 4.155 0.973 1.057 -0.3002 0.4321 -0.0675 3266TIP3 H110041 4.074 1.007 1.019 -1.6168 0.4312 2.5179 3266TIP3 H210042 4.130 0.945 1.144 2.1154 -1.3909 0.1296 3267TIP3 OH210043 0.630 3.148 0.011 -0.0575 0.0757 0.1588 3267TIP3 H110044 0.565 3.217 0.025 1.8118 1.7209 1.4086 3267TIP3 H210045 0.688 3.185 4.782 1.1574 -0.0968 1.0858 3268TIP3 OH210046 1.491 4.290 1.059 -0.6224 0.2231 -0.1817 3268TIP3 H110047 1.453 4.377 1.070 -0.9535 0.3844 -2.2378 3268TIP3 H210048 1.571 4.292 1.111 -1.8526 0.8967 1.7968 3269TIP3 OH210049 0.125 1.698 3.353 0.2221 0.0117 0.1148 3269TIP3 H110050 0.075 1.756 3.411 -1.8136 -1.4428 -0.0593 3269TIP3 H210051 0.158 1.756 3.284 -1.1400 1.0886 0.3152 3270TIP3 OH210052 3.375 4.394 3.240 0.7819 0.1586 0.4945 3270TIP3 H110053 3.412 4.409 3.328 0.9950 0.3029 0.3814 3270TIP3 H210054 3.322 4.316 3.250 1.8997 -0.6319 0.4372 3271TIP3 OH210055 3.693 0.895 1.625 -0.3111 0.0454 -0.0933 3271TIP3 H110056 3.738 0.930 1.548 -1.2925 2.1085 0.1994 3271TIP3 H210057 3.745 0.819 1.650 0.8746 0.1837 -1.9155 3272TIP3 OH210058 4.777 2.647 3.321 0.4001 0.0718 0.0107 3272TIP3 H110059 4.706 2.588 3.295 1.8075 -1.9131 0.4649 3272TIP3 H210060 4.793 2.627 3.413 2.9425 -1.1701 -0.5880 3273TIP3 OH210061 4.836 3.733 3.317 0.0449 -0.0341 0.0649 3273TIP3 H110062 0.008 3.752 3.410 -0.2957 0.0232 0.0939 3273TIP3 H210063 4.828 3.818 3.276 -0.0966 -0.0694 0.0196 3274TIP3 OH210064 1.719 1.040 3.230 -0.2635 0.1420 0.2651 3274TIP3 H110065 1.790 1.103 3.242 -0.4749 0.8728 -1.8965 3274TIP3 H210066 1.708 0.999 3.316 3.0319 -0.3011 0.5881 3275TIP3 OH210067 3.834 3.280 1.268 -0.1222 -0.4759 -1.0914 3275TIP3 H110068 3.744 3.249 1.254 -0.7422 0.5446 0.3468 3275TIP3 H210069 3.880 3.205 1.307 -1.7233 0.3351 2.8285 3276TIP3 OH210070 0.471 1.652 3.005 0.1779 -0.4029 -0.0690 3276TIP3 H110071 0.381 1.630 2.981 -0.6242 1.5247 0.8942 3276TIP3 H210072 0.497 1.719 2.942 0.6277 -0.3465 0.1733 3277TIP3 OH210073 2.463 2.372 3.405 0.5965 0.1917 0.3046 3277TIP3 H110074 2.429 2.283 3.408 0.7175 0.1635 1.3108 3277TIP3 H210075 2.544 2.366 3.355 0.5916 -0.2571 0.3521 3278TIP3 OH210076 1.848 2.964 4.611 1.1881 0.3065 -0.3376 3278TIP3 H110077 1.894 2.995 4.690 2.4017 -0.2609 -0.7877 3278TIP3 H210078 1.767 2.925 4.644 1.6102 0.2132 0.6201 3279TIP3 OH210079 2.283 4.762 1.583 -1.0174 0.1567 -0.7526 3279TIP3 H110080 2.317 4.766 1.672 0.1042 0.1869 -1.1657 3279TIP3 H210081 2.349 4.807 1.530 -0.1006 -2.4977 -2.0484 3280TIP3 OH210082 1.518 3.480 1.060 -0.1451 0.0985 0.1012 3280TIP3 H110083 1.541 3.431 1.139 -0.1796 0.8390 0.5733 3280TIP3 H210084 1.550 3.569 1.076 0.1232 0.1850 -0.8429 3281TIP3 OH210085 1.368 0.800 0.158 0.1291 -0.5666 -0.0352 3281TIP3 H110086 1.316 0.826 0.082 -0.0286 -2.6721 -0.7115 3281TIP3 H210087 1.307 0.802 0.231 0.0832 0.6999 -0.0864 3282TIP3 OH210088 2.411 0.534 2.463 -0.2465 -0.1703 0.0873 3282TIP3 H110089 2.376 0.622 2.471 0.4508 0.1023 0.1863 3282TIP3 H210090 2.415 0.519 2.368 3.8343 1.6564 -0.2043 3283TIP3 OH210091 1.679 1.070 3.776 -0.1119 -0.1064 0.0539 3283TIP3 H110092 1.709 1.104 3.860 1.2990 -0.8693 -0.1129 3283TIP3 H210093 1.629 0.992 3.799 1.3201 -1.0374 0.1665 3284TIP3 OH210094 0.620 3.056 3.952 -0.0673 -0.0479 -0.4814 3284TIP3 H110095 0.567 3.023 4.024 -0.3457 0.1973 -0.5738 3284TIP3 H210096 0.603 3.150 3.949 0.3284 0.0268 -0.5484 3285TIP3 OH210097 3.450 0.698 3.839 -0.3338 0.2111 0.0602 3285TIP3 H110098 3.511 0.624 3.834 -1.4618 -0.7198 -3.7794 3285TIP3 H210099 3.481 0.750 3.913 2.1105 -2.7042 1.3045 3286TIP3 OH210100 3.797 4.172 3.265 0.3365 0.2282 0.1830 3286TIP3 H110101 3.883 4.215 3.261 1.2381 -1.5672 -2.4004 3286TIP3 H210102 3.741 4.224 3.209 0.4063 0.1079 -0.0004 3287TIP3 OH210103 4.041 1.555 1.937 0.8831 0.5713 0.5682 3287TIP3 H110104 4.075 1.532 1.851 1.1411 0.4714 0.6961 3287TIP3 H210105 4.077 1.489 1.996 -0.1327 0.0297 0.5900 3288TIP3 OH210106 2.413 2.127 2.129 -0.9169 0.4113 -0.2253 3288TIP3 H110107 2.460 2.116 2.211 -1.0348 -0.7492 -0.3039 3288TIP3 H210108 2.320 2.124 2.153 -0.9561 -0.4873 -0.4574 3289TIP3 OH210109 1.054 4.298 2.105 -0.2988 -0.4174 0.6308 3289TIP3 H110110 1.150 4.297 2.101 -0.2939 -1.4135 0.7630 3289TIP3 H210111 1.029 4.206 2.114 -1.2822 -0.1975 0.3440 3290TIP3 OH210112 4.747 2.902 0.043 -0.2206 0.0517 0.2753 3290TIP3 H110113 4.655 2.911 0.020 0.3881 0.0438 -2.4834 3290TIP3 H210114 4.792 2.885 4.798 2.2793 -0.0209 1.5239 3291TIP3 OH210115 1.796 4.560 1.467 0.2707 0.8182 -0.1038 3291TIP3 H110116 1.869 4.611 1.501 0.3430 1.7397 -1.5481 3291TIP3 H210117 1.740 4.625 1.424 -0.0449 -0.2125 -1.3075 3292TIP3 OH210118 1.120 2.166 3.479 -0.4404 0.1160 -0.2056 3292TIP3 H110119 1.181 2.195 3.547 0.2131 -0.8989 -0.3334 3292TIP3 H210120 1.036 2.157 3.524 0.0655 -0.9211 0.5914 3293TIP3 OH210121 4.441 3.279 4.205 0.1047 0.2114 0.0713 3293TIP3 H110122 4.460 3.202 4.151 -2.2532 0.4449 -1.2522 3293TIP3 H210123 4.359 3.257 4.250 -0.1511 1.6223 0.3276 3294TIP3 OH210124 2.079 1.502 4.018 -0.7632 0.1760 -0.1206 3294TIP3 H110125 2.163 1.457 4.029 -0.9393 -0.7144 -2.1080 3294TIP3 H210126 2.090 1.584 4.066 0.7122 -0.5549 0.8714 3295TIP3 OH210127 3.912 2.677 1.614 -0.5808 -0.7291 0.6023 3295TIP3 H110128 3.882 2.744 1.675 0.8096 0.8484 -0.3710 3295TIP3 H210129 3.849 2.680 1.542 -0.8082 -0.8295 0.7965 3296TIP3 OH210130 4.330 2.496 4.706 0.2087 0.5313 0.0149 3296TIP3 H110131 4.316 2.587 4.679 1.2816 0.5681 -0.4806 3296TIP3 H210132 4.266 2.446 4.655 0.3081 0.9130 -0.4973 3297TIP3 OH210133 1.433 2.896 2.421 0.5789 0.9061 0.4140 3297TIP3 H110134 1.401 2.843 2.347 2.5393 2.3261 -1.5629 3297TIP3 H210135 1.362 2.892 2.485 -0.7549 -1.2989 -1.0537 3298TIP3 OH210136 1.572 2.238 1.538 -0.3628 -0.1065 0.0390 3298TIP3 H110137 1.575 2.252 1.632 -2.0359 -1.0996 0.2879 3298TIP3 H210138 1.632 2.165 1.522 -1.8565 -1.5894 0.7606 3299TIP3 OH210139 0.099 3.263 4.783 -0.1872 0.0783 -0.1714 3299TIP3 H110140 0.109 3.204 0.019 -0.6523 -0.5502 -0.5982 3299TIP3 H210141 0.027 3.226 4.732 0.5826 0.0955 -1.3088 3300TIP3 OH210142 1.606 4.456 0.019 -0.2007 0.5376 -0.1099 3300TIP3 H110143 1.568 4.458 4.769 -0.6306 0.8436 0.0736 3300TIP3 H210144 1.531 4.470 0.077 0.1482 0.8423 0.2770 3301TIP3 OH210145 0.636 2.335 4.253 0.0572 0.0466 -0.1458 3301TIP3 H110146 0.590 2.266 4.204 -0.6379 0.8422 -0.6450 3301TIP3 H210147 0.580 2.412 4.243 1.1613 0.8661 -0.1774 3302TIP3 OH210148 2.956 3.447 0.161 0.0045 -0.1151 -0.2386 3302TIP3 H110149 2.932 3.474 0.250 0.7573 1.0541 -0.3700 3302TIP3 H210150 3.027 3.506 0.136 0.9665 -1.5236 -0.9918 3303TIP3 OH210151 2.179 2.989 0.214 0.3937 0.2564 0.3793 3303TIP3 H110152 2.111 3.007 0.280 0.1966 0.3202 0.1585 3303TIP3 H210153 2.257 3.033 0.249 0.3436 0.1190 0.6704 3304TIP3 OH210154 4.419 3.434 3.215 0.3182 -0.2491 0.0382 3304TIP3 H110155 4.499 3.467 3.174 0.8397 0.3125 1.4535 3304TIP3 H210156 4.348 3.475 3.165 0.9387 1.0081 0.1357 3305TIP3 OH210157 2.353 2.303 1.102 0.3247 -0.1584 -0.2392 3305TIP3 H110158 2.360 2.242 1.175 1.4486 -0.7645 -0.8320 3305TIP3 H210159 2.260 2.303 1.079 -0.0047 -0.1520 1.0071 3306TIP3 OH210160 0.033 1.032 0.030 -0.0277 0.2705 -0.2614 3306TIP3 H110161 4.790 0.996 4.833 -0.0185 1.3629 -1.4583 3306TIP3 H210162 0.091 1.038 4.793 0.3187 1.7838 0.0923 3307TIP3 OH210163 4.080 3.401 1.243 -0.7044 -0.4089 0.1850 3307TIP3 H110164 4.002 3.355 1.272 -2.3005 2.8158 1.5543 3307TIP3 H210165 4.146 3.380 1.309 -1.7030 0.0171 1.3619 3308TIP3 OH210166 0.338 4.614 3.182 -0.6333 -0.1843 0.2577 3308TIP3 H110167 0.353 4.521 3.197 -2.3015 -0.5706 -0.2300 3308TIP3 H210168 0.274 4.617 3.111 1.7709 1.4323 -2.0399 3309TIP3 OH210169 0.144 4.576 2.061 -0.0106 -0.2964 -0.3472 3309TIP3 H110170 0.054 4.599 2.081 0.0222 -0.6526 0.2340 3309TIP3 H210171 0.139 4.490 2.019 -0.1094 0.5808 -2.2733 3310TIP3 OH210172 2.173 3.211 2.898 0.0632 -0.4358 0.3351 3310TIP3 H110173 2.094 3.168 2.930 -0.9598 -0.4710 -2.0310 3310TIP3 H210174 2.168 3.203 2.803 0.6736 3.3937 -0.1931 3311TIP3 OH210175 0.734 2.704 4.510 0.2053 0.1740 0.0740 3311TIP3 H110176 0.769 2.784 4.471 -1.4198 0.7537 -0.2436 3311TIP3 H210177 0.650 2.689 4.467 -0.5645 -0.4662 1.6802 3312TIP3 OH210178 4.316 4.057 2.715 0.3916 0.2991 -0.7347 3312TIP3 H110179 4.379 4.099 2.774 0.2065 1.3819 -1.2813 3312TIP3 H210180 4.281 3.983 2.766 2.3028 -0.5213 -0.5291 3313TIP3 OH210181 0.600 1.239 4.085 0.3222 0.1994 0.1109 3313TIP3 H110182 0.668 1.237 4.019 -1.8382 -1.7487 -2.2720 3313TIP3 H210183 0.618 1.164 4.142 0.9543 0.5595 0.3885 3314TIP3 OH210184 1.267 4.671 0.155 0.5235 -0.0330 -0.1460 3314TIP3 H110185 1.187 4.644 0.200 0.0515 -0.0866 -0.9969 3314TIP3 H210186 1.277 4.608 0.084 1.5164 -0.2329 0.1638 3315TIP3 OH210187 0.785 0.575 4.189 0.1918 0.1136 0.5162 3315TIP3 H110188 0.877 0.601 4.191 0.1831 0.1299 0.6977 3315TIP3 H210189 0.779 0.503 4.252 -0.2165 1.0932 1.6407 3316TIP3 OH210190 2.369 4.365 2.623 -0.7187 0.3139 -0.1077 3316TIP3 H110191 2.458 4.357 2.588 -0.7917 -1.8907 0.0924 3316TIP3 H210192 2.377 4.426 2.696 0.5776 0.3176 -0.2382 3317TIP3 OH210193 2.569 2.803 4.627 -0.0039 -0.5370 -0.1326 3317TIP3 H110194 2.599 2.789 4.538 0.2534 0.2915 -0.1815 3317TIP3 H210195 2.583 2.896 4.643 -1.3275 -0.3925 0.2948 3318TIP3 OH210196 1.003 1.068 3.340 -0.7105 -0.5128 0.2193 3318TIP3 H110197 1.095 1.078 3.313 -0.8370 -1.4454 -0.5796 3318TIP3 H210198 1.007 1.073 3.436 0.1386 -0.2631 0.1869 3319TIP3 OH210199 1.352 1.351 3.268 0.6617 -0.2701 -0.4416 3319TIP3 H110200 1.443 1.368 3.243 1.5597 -1.5350 1.7192 3319TIP3 H210201 1.308 1.435 3.258 2.0128 0.3300 -1.6776 3320TIP3 OH210202 3.717 1.915 3.627 -0.0442 -0.8459 -0.3323 3320TIP3 H110203 3.717 1.821 3.612 -1.1544 -0.7258 -1.2003 3320TIP3 H210204 3.785 1.949 3.570 -1.1417 -0.9002 -1.7270 3321TIP3 OH210205 2.784 3.326 4.048 0.2541 -0.3109 -0.2183 3321TIP3 H110206 2.839 3.318 3.970 -0.5940 -0.4462 -0.8175 3321TIP3 H210207 2.738 3.243 4.054 0.8110 -0.5613 0.8347 3322TIP3 OH210208 4.026 1.455 0.935 -0.4659 -0.3900 -0.2782 3322TIP3 H110209 4.113 1.482 0.965 -0.7356 0.2370 -0.0475 3322TIP3 H210210 4.043 1.403 0.857 0.1373 -0.5443 -0.0511 3323TIP3 OH210211 2.725 0.804 2.267 0.0804 -0.8728 -0.5225 3323TIP3 H110212 2.698 0.794 2.358 1.1436 -1.4315 -0.2493 3323TIP3 H210213 2.821 0.796 2.270 0.3000 1.0511 -1.4372 3324TIP3 OH210214 4.580 2.697 1.185 -0.1570 -0.5184 0.1198 3324TIP3 H110215 4.584 2.789 1.210 0.4812 0.4538 -3.1333 3324TIP3 H210216 4.499 2.688 1.136 0.6539 -1.2095 -1.1684 3325TIP3 OH210217 0.308 3.333 2.322 -0.1652 -0.3005 -0.3977 3325TIP3 H110218 0.375 3.316 2.255 -0.1489 -0.0172 -0.4521 3325TIP3 H210219 0.328 3.269 2.391 0.6191 0.2518 -0.0856 3326TIP3 OH210220 3.884 3.330 0.969 0.2499 -0.2316 0.6200 3326TIP3 H110221 3.823 3.258 0.958 -1.0353 1.0062 -0.9563 3326TIP3 H210222 3.879 3.352 1.062 -0.5388 -1.1655 0.8118 3327TIP3 OH210223 1.340 2.025 0.423 0.0384 0.1920 -0.4529 3327TIP3 H110224 1.398 1.964 0.468 -1.0450 -1.1614 -0.8044 3327TIP3 H210225 1.370 2.023 0.332 0.2153 0.4312 -0.3980 3328TIP3 OH210226 0.560 1.401 0.950 -0.4120 -0.0024 0.4198 3328TIP3 H110227 0.637 1.413 1.005 0.9621 0.8007 -1.5816 3328TIP3 H210228 0.568 1.469 0.882 -2.5489 -0.3062 -0.2131 3329TIP3 OH210229 2.923 4.141 4.675 0.2460 0.4952 -0.1305 3329TIP3 H110230 2.959 4.229 4.669 1.2857 0.1246 0.4420 3329TIP3 H210231 2.854 4.138 4.607 -1.4441 2.4618 1.3856 3330TIP3 OH210232 0.687 4.382 2.427 -0.3146 -0.7069 0.0948 3330TIP3 H110233 0.638 4.444 2.372 -1.2326 -0.4057 1.2195 3330TIP3 H210234 0.773 4.376 2.385 -0.3971 0.8772 -0.3630 3331TIP3 OH210235 1.800 3.756 4.764 -0.0126 0.5457 -0.2529 3331TIP3 H110236 1.820 3.820 4.833 0.2158 -0.8255 0.9805 3331TIP3 H210237 1.722 3.791 4.721 -0.2220 1.3730 0.7629 3332TIP3 OH210238 2.044 2.592 0.236 0.7705 0.2983 -0.0541 3332TIP3 H110239 2.091 2.664 0.193 0.7433 1.8812 2.3441 3332TIP3 H210240 2.061 2.605 0.330 -1.2209 -1.4224 0.6298 3333TIP3 OH210241 3.332 1.829 0.569 -0.1508 -0.3130 -0.5268 3333TIP3 H110242 3.254 1.802 0.618 -0.0530 0.0051 -0.1970 3333TIP3 H210243 3.375 1.893 0.625 0.9067 -1.2552 -0.2434 3334TIP3 OH210244 1.575 1.184 4.824 0.8553 0.0855 0.2493 3334TIP3 H110245 1.532 1.262 4.788 1.5108 -0.8079 -2.7905 3334TIP3 H210246 1.608 1.138 4.747 -0.9834 -4.1344 1.7306 3335TIP3 OH210247 3.403 2.714 2.450 0.2187 -0.7647 -0.6363 3335TIP3 H110248 3.367 2.646 2.393 -0.5949 -0.0568 -0.9947 3335TIP3 H210249 3.365 2.795 2.417 0.7184 -0.1980 0.1464 3336TIP3 OH210250 0.369 2.403 0.623 0.5919 -0.2907 -0.2246 3336TIP3 H110251 0.377 2.497 0.606 1.6709 -0.1989 0.6723 3336TIP3 H210252 0.288 2.377 0.578 0.2500 1.0703 -0.4338 3337TIP3 OH210253 4.346 4.211 1.964 0.1666 0.3602 0.1902 3337TIP3 H110254 4.317 4.179 2.049 -0.5343 0.9855 0.1996 3337TIP3 H210255 4.302 4.295 1.954 -2.3436 -1.0623 -2.1558 3338TIP3 OH210256 0.116 0.625 3.032 0.3727 0.0985 -0.1549 3338TIP3 H110257 0.184 0.691 3.015 0.1067 -0.0746 -2.1340 3338TIP3 H210258 0.084 0.646 3.119 2.3221 0.7567 0.4539 3339TIP3 OH210259 2.507 0.057 1.453 0.2902 -0.2075 0.3398 3339TIP3 H110260 2.526 0.150 1.461 2.2964 -0.3770 -1.5677 3339TIP3 H210261 2.479 0.046 1.362 4.5923 -2.0159 -1.0168 3340TIP3 OH210262 2.647 4.296 0.854 -0.1606 0.0128 0.6910 3340TIP3 H110263 2.719 4.326 0.798 -1.4475 1.7541 -0.1340 3340TIP3 H210264 2.687 4.230 0.910 2.3087 1.5011 0.8686 3341TIP3 OH210265 2.863 3.208 0.889 0.2320 -0.0963 -0.4674 3341TIP3 H110266 2.792 3.245 0.941 1.0504 -0.3913 0.9151 3341TIP3 H210267 2.821 3.179 0.808 -1.3503 -0.8004 0.5503 3342TIP3 OH210268 3.382 3.704 3.362 0.2345 -0.9435 -0.3781 3342TIP3 H110269 3.474 3.727 3.377 -0.2780 0.9155 0.3001 3342TIP3 H210270 3.370 3.711 3.267 0.8141 -1.3543 -0.4861 3343TIP3 OH210271 3.008 4.698 0.928 0.2532 -0.6296 -0.0748 3343TIP3 H110272 3.035 4.727 0.840 -0.1424 0.8031 0.2608 3343TIP3 H210273 2.933 4.752 0.949 1.4026 0.3134 1.8699 3344TIP3 OH210274 2.333 1.398 1.914 0.4611 -0.4678 -0.6357 3344TIP3 H110275 2.320 1.492 1.922 0.5423 -0.2659 -2.3937 3344TIP3 H210276 2.424 1.383 1.940 0.5787 0.0085 -0.7679 3345TIP3 OH210277 3.616 0.762 0.534 0.3916 0.1141 0.4294 3345TIP3 H110278 3.671 0.832 0.499 -0.1864 0.0616 -0.6221 3345TIP3 H210279 3.629 0.689 0.473 -0.2331 -0.1641 0.6209 3346TIP3 OH210280 3.523 1.559 3.170 -0.3033 -0.3585 -0.3153 3346TIP3 H110281 3.523 1.651 3.142 -1.8079 -0.5075 -0.9151 3346TIP3 H210282 3.455 1.554 3.237 0.7354 -0.7800 0.7549 3347TIP3 OH210283 2.018 0.627 3.601 -0.4786 0.2685 -0.7742 3347TIP3 H110284 2.029 0.631 3.506 -1.0523 0.2525 -0.8463 3347TIP3 H210285 2.033 0.536 3.624 1.2703 0.5663 -0.6291 3348TIP3 OH210286 0.536 2.505 3.381 -0.3459 -0.1465 0.0339 3348TIP3 H110287 0.469 2.573 3.391 -0.6086 -0.1912 -1.2890 3348TIP3 H210288 0.489 2.423 3.398 -0.3331 -0.0971 0.3214 3349TIP3 OH210289 1.252 1.483 1.891 -0.0463 0.7060 0.5814 3349TIP3 H110290 1.262 1.532 1.809 0.0840 -1.1037 -0.5550 3349TIP3 H210291 1.221 1.397 1.863 0.2095 -0.0368 2.4450 3350TIP3 OH210292 0.145 0.821 1.735 -0.1481 -0.5863 -0.1024 3350TIP3 H110293 0.153 0.765 1.658 0.4119 -1.3291 0.4772 3350TIP3 H210294 0.175 0.907 1.706 -0.8870 -0.6045 -0.9671 3351TIP3 OH210295 1.176 3.524 3.210 -0.1245 0.2470 -0.5087 3351TIP3 H110296 1.128 3.591 3.259 1.5404 0.5569 0.7800 3351TIP3 H210297 1.137 3.441 3.239 -1.8363 0.5800 -1.7191 3352TIP3 OH210298 2.380 0.400 3.565 -0.4681 -0.2901 -0.0981 3352TIP3 H110299 2.318 0.327 3.575 -1.7516 0.8463 0.5046 3352TIP3 H210300 2.450 0.364 3.510 -0.2101 -2.4895 1.5324 3353TIP3 OH210301 2.310 3.762 2.463 -0.2253 0.3067 0.0484 3353TIP3 H110302 2.225 3.722 2.445 -0.5967 0.7895 0.6938 3353TIP3 H210303 2.355 3.699 2.520 0.7436 -0.9755 -2.0230 3354TIP3 OH210304 1.236 0.739 3.986 -0.9230 -0.5678 -0.3814 3354TIP3 H110305 1.285 0.813 4.022 -0.4740 -0.9642 -0.1760 3354TIP3 H210306 1.290 0.662 4.005 -2.9161 -1.4321 2.4919 3355TIP3 OH210307 4.444 1.131 3.106 0.0824 0.0905 0.8629 3355TIP3 H110308 4.439 1.070 3.180 -0.4605 0.6964 1.3353 3355TIP3 H210309 4.446 1.218 3.147 -0.1213 0.4243 0.1705 3356TIP3 OH210310 0.352 0.137 3.691 0.3678 -1.0567 -0.0510 3356TIP3 H110311 0.402 0.108 3.767 1.5067 -0.9365 -0.7295 3356TIP3 H210312 0.399 0.099 3.616 0.3560 0.3357 -0.7981 3357TIP3 OH210313 4.654 3.762 0.277 0.1580 -0.3483 -0.1552 3357TIP3 H110314 4.583 3.731 0.333 0.6968 -0.3792 0.5219 3357TIP3 H210315 4.730 3.768 0.335 0.6387 -0.0282 -0.8012 3358TIP3 OH210316 1.269 2.814 3.529 0.3520 0.1449 0.1759 3358TIP3 H110317 1.243 2.722 3.517 -0.9265 0.5712 -0.5065 3358TIP3 H210318 1.360 2.817 3.499 0.2933 -0.8341 -0.1490 3359TIP3 OH210319 4.206 1.662 3.617 -0.0342 -0.4476 0.0217 3359TIP3 H110320 4.118 1.634 3.640 -0.8351 1.1854 -0.9220 3359TIP3 H210321 4.224 1.617 3.534 -0.2228 -0.2967 -0.1010 3360TIP3 OH210322 1.924 2.488 3.769 -0.1587 0.0036 0.0955 3360TIP3 H110323 1.959 2.426 3.834 0.8176 1.0623 0.6032 3360TIP3 H210324 1.990 2.489 3.699 -0.6000 -0.1702 -0.3340 3361TIP3 OH210325 4.690 2.315 3.675 -0.2536 -0.0891 0.5276 3361TIP3 H110326 4.732 2.397 3.648 -0.1156 -0.0329 0.9129 3361TIP3 H210327 4.618 2.343 3.732 -0.6363 -0.2008 0.1038 3362TIP3 OH210328 2.543 2.049 2.604 -0.2240 0.2477 -0.7259 3362TIP3 H110329 2.609 2.060 2.672 -0.9528 0.3350 -0.0179 3362TIP3 H210330 2.513 1.959 2.613 -1.3094 0.6625 0.0015 3363TIP3 OH210331 3.740 3.401 4.048 -0.2562 0.5076 -0.2451 3363TIP3 H110332 3.765 3.310 4.063 -2.2866 -0.1026 -0.2261 3363TIP3 H210333 3.787 3.450 4.114 0.8824 -0.5204 -0.2542 3364TIP3 OH210334 2.584 3.337 3.169 -0.0384 -0.6258 -0.2990 3364TIP3 H110335 2.643 3.321 3.095 -0.4260 -1.6463 -0.4097 3364TIP3 H210336 2.502 3.295 3.143 -0.3254 -0.5880 0.5168 3365TIP3 OH210337 1.938 3.827 3.098 -0.3575 0.2176 0.8999 3365TIP3 H110338 1.845 3.843 3.080 -0.8458 -1.0778 2.0884 3365TIP3 H210339 1.951 3.734 3.079 1.2296 0.8103 -1.2302 3366TIP3 OH210340 3.559 0.231 3.707 -0.0580 -0.0484 -0.3008 3366TIP3 H110341 3.551 0.302 3.772 0.6243 0.3243 -0.6186 3366TIP3 H210342 3.576 0.153 3.760 -0.9948 -0.0254 0.0661 3367TIP3 OH210343 1.679 3.526 0.061 0.3879 0.1037 0.2234 3367TIP3 H110344 1.703 3.599 0.003 -0.1009 -0.2841 -0.4948 3367TIP3 H210345 1.672 3.565 0.148 -0.0300 0.9482 -0.1776 3368TIP3 OH210346 0.381 0.140 2.885 -0.6097 0.1182 0.1387 3368TIP3 H110347 0.387 0.228 2.923 -1.5303 0.2578 -0.0159 3368TIP3 H210348 0.413 0.082 2.954 0.5728 0.6102 0.0317 3369TIP3 OH210349 0.105 1.066 3.923 0.3956 -0.3514 -0.7605 3369TIP3 H110350 0.193 1.099 3.905 -0.0632 0.5463 -1.4264 3369TIP3 H210351 0.093 1.079 4.017 0.2727 1.3191 -0.9772 3370TIP3 OH210352 1.655 2.044 3.470 0.2097 -0.6301 -0.3145 3370TIP3 H110353 1.609 2.017 3.391 1.1955 -0.3784 -0.9923 3370TIP3 H210354 1.709 1.968 3.493 -0.7884 -1.0671 0.6938 3371TIP3 OH210355 0.974 4.614 2.408 0.2903 -0.3755 -0.3403 3371TIP3 H110356 0.962 4.701 2.369 2.1321 -0.0232 -0.2502 3371TIP3 H210357 0.940 4.623 2.498 2.0525 0.8414 0.2686 3372TIP3 OH210358 1.141 0.209 2.060 0.1260 0.4223 -0.0639 3372TIP3 H110359 1.081 0.284 2.057 1.4566 1.5653 0.7590 3372TIP3 H210360 1.213 0.238 2.115 0.2061 -1.8568 1.1544 3373TIP3 OH210361 0.197 3.030 1.626 -0.2955 -0.1286 0.1294 3373TIP3 H110362 0.265 3.078 1.673 -0.4148 -1.0456 1.2895 3373TIP3 H210363 0.230 3.022 1.537 1.1951 -0.7104 0.7145 3374TIP3 OH210364 1.552 0.544 1.168 0.0933 -0.1788 -0.2617 3374TIP3 H110365 1.475 0.566 1.220 0.3672 -0.1548 0.1378 3374TIP3 H210366 1.526 0.467 1.118 -0.0498 -0.4286 0.1932 3375TIP3 OH210367 0.319 0.990 1.533 0.0456 -0.2984 -0.4377 3375TIP3 H110368 0.282 0.997 1.445 -0.5547 -0.2653 -0.1816 3375TIP3 H210369 0.291 1.070 1.577 -1.0637 -1.0769 0.3107 3376TIP3 OH210370 4.109 4.352 3.009 0.1663 -0.1458 0.5250 3376TIP3 H110371 4.170 4.411 2.965 0.7417 -0.9089 0.2642 3376TIP3 H210372 4.022 4.386 2.987 0.4352 -0.5425 -1.3041 3377TIP3 OH210373 4.258 0.818 0.564 0.1508 -0.2469 0.6197 3377TIP3 H110374 4.292 0.857 0.644 0.8082 1.2333 -0.3434 3377TIP3 H210375 4.327 0.758 0.535 0.6481 0.4667 0.2951 3378TIP3 OH210376 1.270 1.092 3.318 0.3606 -0.1446 0.7740 3378TIP3 H110377 1.331 1.033 3.361 1.1727 0.6722 0.7487 3378TIP3 H210378 1.314 1.177 3.316 0.5068 -0.2017 -1.9203 3379TIP3 OH210379 2.148 1.350 4.615 -0.4508 0.4235 -0.0113 3379TIP3 H110380 2.175 1.263 4.587 0.0734 1.0222 -1.4558 3379TIP3 H210381 2.214 1.409 4.577 -1.0756 1.4922 0.5191 3380TIP3 OH210382 4.239 3.375 3.676 -0.2771 0.1121 -0.2021 3380TIP3 H110383 4.166 3.438 3.678 -0.8225 -0.4979 -0.5829 3380TIP3 H210384 4.311 3.422 3.719 -0.6821 0.9802 -0.4310 3381TIP3 OH210385 4.646 0.976 1.743 0.1817 0.4776 -0.5290 3381TIP3 H110386 4.669 0.885 1.727 1.6611 0.7496 -0.1436 3381TIP3 H210387 4.551 0.977 1.749 0.2190 -1.3747 1.4560 3382TIP3 OH210388 2.837 4.472 0.686 -0.3281 -0.2883 0.6071 3382TIP3 H110389 2.767 4.436 0.630 -0.2436 -1.2666 1.1243 3382TIP3 H210390 2.826 4.567 0.679 0.2870 -0.3285 -1.8628 3383TIP3 OH210391 4.787 3.063 1.074 -0.0264 1.1038 0.1949 3383TIP3 H110392 4.713 3.058 1.136 -0.0223 3.5732 0.5268 3383TIP3 H210393 4.757 3.016 0.997 -1.2666 0.5833 0.9582 3384TIP3 OH210394 1.032 4.229 4.805 -0.3348 -0.5154 0.0389 3384TIP3 H110395 0.992 4.223 4.718 -2.1986 -0.7533 0.8856 3384TIP3 H210396 1.127 4.229 4.787 -0.6564 0.9290 -2.0804 3385TIP3 OH210397 4.409 2.517 1.929 0.1733 -0.3459 0.5377 3385TIP3 H110398 4.339 2.567 1.887 0.2831 0.0064 0.7659 3385TIP3 H210399 4.369 2.482 2.009 0.4763 0.5683 1.1162 3386TIP3 OH210400 4.423 1.803 2.088 -0.2435 -0.2235 -0.3918 3386TIP3 H110401 4.403 1.723 2.040 -1.0060 0.2816 -0.9474 3386TIP3 H210402 4.510 1.828 2.058 -0.2468 -0.5252 -0.6605 3387TIP3 OH210403 3.906 4.186 2.043 -0.2803 -0.3637 -0.0602 3387TIP3 H110404 3.880 4.095 2.053 -0.0812 -0.1915 2.5683 3387TIP3 H210405 3.898 4.224 2.130 -1.1865 2.3964 -1.2127 3388TIP3 OH210406 3.639 0.315 2.561 0.2697 0.6238 0.1952 3388TIP3 H110407 3.610 0.391 2.612 0.1761 -1.1739 3.0685 3388TIP3 H210408 3.558 0.267 2.542 0.3761 0.9444 -1.1430 3389TIP3 OH210409 3.057 4.315 1.086 0.2459 -0.4109 -0.1000 3389TIP3 H110410 3.062 4.388 1.024 0.3291 0.6531 1.1010 3389TIP3 H210411 2.963 4.303 1.101 0.2040 -0.9892 -0.7681 3390TIP3 OH210412 3.815 1.182 0.696 0.4631 -0.2316 -0.1141 3390TIP3 H110413 3.739 1.177 0.639 1.5563 -1.5518 -1.5171 3390TIP3 H210414 3.870 1.251 0.658 0.2551 0.3223 0.5619 3391TIP3 OH210415 1.866 0.904 2.034 -0.1765 -0.4113 0.4100 3391TIP3 H110416 1.824 0.936 2.114 0.5763 -0.8031 0.9703 3391TIP3 H210417 1.906 0.982 1.995 0.6761 -0.4443 1.1776 3392TIP3 OH210418 2.950 1.187 4.014 -0.3849 0.9943 0.0045 3392TIP3 H110419 2.958 1.136 3.933 2.0735 0.8348 0.2682 3392TIP3 H210420 3.040 1.196 4.045 -1.3327 -0.2928 3.5679 3393TIP3 OH210421 0.501 2.754 4.726 0.1468 -0.3442 -0.1597 3393TIP3 H110422 0.428 2.705 4.764 1.3872 0.0029 2.9461 3393TIP3 H210423 0.466 2.842 4.713 -0.4205 -0.5650 -0.1641 3394TIP3 OH210424 0.980 1.020 2.700 -0.2285 -0.3104 0.0142 3394TIP3 H110425 0.931 1.054 2.625 -3.6924 -1.3701 1.6139 3394TIP3 H210426 1.048 0.965 2.661 0.5701 2.1530 -2.3636 3395TIP3 OH210427 2.073 0.684 3.346 0.4572 -0.4940 -0.0416 3395TIP3 H110428 2.070 0.773 3.311 1.1289 -0.6544 -0.5263 3395TIP3 H210429 1.989 0.645 3.322 -0.3716 0.3973 1.2643 3396TIP3 OH210430 1.126 1.647 2.169 0.1299 0.5356 -0.0796 3396TIP3 H110431 1.115 1.695 2.251 0.6772 0.2795 0.1510 3396TIP3 H210432 1.064 1.687 2.109 -0.3356 0.6710 0.4864 3397TIP3 OH210433 0.932 3.922 3.031 0.7960 0.5399 0.0412 3397TIP3 H110434 0.988 3.961 3.098 -0.4748 0.1790 1.3521 3397TIP3 H210435 0.958 3.830 3.028 1.3215 0.6987 -0.4731 3398TIP3 OH210436 4.630 0.844 2.519 0.4028 -0.2589 0.1987 3398TIP3 H110437 4.596 0.802 2.598 1.1693 0.8260 1.1468 3398TIP3 H210438 4.725 0.840 2.529 0.5024 0.0942 -0.5663 3399TIP3 OH210439 3.806 0.815 2.440 -0.4419 0.1242 -0.5827 3399TIP3 H110440 3.780 0.829 2.531 -0.6322 -0.4204 -0.5465 3399TIP3 H210441 3.856 0.734 2.441 -0.6497 -0.0159 -0.9998 3400TIP3 OH210442 0.532 2.204 1.017 -0.0757 0.2833 -0.2485 3400TIP3 H110443 0.474 2.279 1.005 0.9143 1.1358 0.0732 3400TIP3 H210444 0.605 2.220 0.956 -1.1495 -1.8448 -2.2144 3401TIP3 OH210445 3.048 2.429 0.154 -0.3566 0.3213 -0.2028 3401TIP3 H110446 3.076 2.390 0.237 -0.0219 2.2871 0.6593 3401TIP3 H210447 3.118 2.491 0.132 -1.0132 0.6746 -1.3403 3402TIP3 OH210448 0.798 2.498 3.521 -0.0816 0.2451 0.8612 3402TIP3 H110449 0.767 2.429 3.579 -0.3832 -1.0126 -0.7216 3402TIP3 H210450 0.722 2.521 3.467 0.6350 0.0714 -0.2678 3403TIP3 OH210451 3.985 3.317 4.615 -0.0118 -0.4306 0.1653 3403TIP3 H110452 4.002 3.301 4.522 -2.1278 -1.9328 -0.0361 3403TIP3 H210453 3.977 3.412 4.622 0.8327 -0.2457 -1.0211 3404TIP3 OH210454 2.284 4.726 1.006 0.2140 -0.4947 1.0118 3404TIP3 H110455 2.341 4.650 0.992 -2.4306 -2.5026 0.2379 3404TIP3 H210456 2.295 4.779 0.927 -1.4905 -2.7133 -0.8652 3405TIP3 OH210457 3.611 2.311 0.152 0.4710 0.3643 -0.4076 3405TIP3 H110458 3.537 2.363 0.183 0.8088 0.6538 -0.0743 3405TIP3 H210459 3.583 2.279 0.066 -0.6973 -0.8845 0.3956 3406TIP3 OH210460 0.730 4.174 0.715 0.2983 -0.1756 -0.4773 3406TIP3 H110461 0.724 4.236 0.643 2.7663 0.7602 -0.0002 3406TIP3 H210462 0.755 4.091 0.673 -0.1016 -0.1084 -0.8535 3407TIP3 OH210463 4.092 4.119 2.590 0.1737 -0.0939 0.1451 3407TIP3 H110464 4.109 4.051 2.525 0.0068 0.3207 -0.3353 3407TIP3 H210465 4.165 4.111 2.652 0.3638 -0.4526 -0.1226 3408TIP3 OH210466 2.742 1.138 3.601 0.1178 0.0768 -0.7065 3408TIP3 H110467 2.708 1.151 3.513 2.3379 0.7418 -1.5330 3408TIP3 H210468 2.742 1.226 3.639 -0.7099 -0.1889 -0.0577 3409TIP3 OH210469 0.229 3.594 1.871 -0.9980 0.6132 -0.0309 3409TIP3 H110470 0.200 3.575 1.960 -0.2848 -1.7025 -0.2036 3409TIP3 H210471 0.325 3.586 1.875 -0.9067 1.1670 -0.8571 3410TIP3 OH210472 3.841 0.919 4.539 0.4494 -0.1337 0.3471 3410TIP3 H110473 3.773 0.895 4.602 -1.0601 1.2775 -0.6536 3410TIP3 H210474 3.893 0.986 4.583 0.1463 -0.0105 0.5184 3411TIP3 OH210475 1.874 2.200 2.036 0.5192 -0.2237 -0.5229 3411TIP3 H110476 1.839 2.133 1.977 0.7818 -0.7881 -0.0483 3411TIP3 H210477 1.913 2.265 1.978 -0.7251 0.0982 -1.0435 3412TIP3 OH210478 4.522 1.050 3.574 -0.7785 0.2698 -0.9938 3412TIP3 H110479 4.510 1.003 3.491 1.3854 0.4004 -1.4355 3412TIP3 H210480 4.502 1.141 3.553 -1.5834 0.1086 -0.9898 3413TIP3 OH210481 1.804 4.666 1.093 -0.0195 -0.3308 -0.0219 3413TIP3 H110482 1.791 4.582 1.049 0.0844 -0.7027 0.6428 3413TIP3 H210483 1.756 4.729 1.039 1.0529 -0.5749 -1.2839 3414TIP3 OH210484 3.131 3.966 4.073 0.5339 -0.7097 -0.1003 3414TIP3 H110485 3.197 3.898 4.083 1.4115 0.0703 -0.4571 3414TIP3 H210486 3.140 4.021 4.150 -1.5319 -2.0825 1.2170 3415TIP3 OH210487 1.713 1.776 3.062 -0.0424 0.0941 0.3527 3415TIP3 H110488 1.759 1.738 2.988 1.2694 1.9523 0.1486 3415TIP3 H210489 1.758 1.741 3.139 -1.5009 -1.9539 0.3553 3416TIP3 OH210490 0.258 4.808 2.488 0.1043 0.7101 0.5102 3416TIP3 H110491 0.321 0.016 2.543 -0.7481 1.9036 0.5403 3416TIP3 H210492 0.193 4.774 2.550 -0.3526 1.2389 0.3290 3417TIP3 OH210493 2.809 1.292 0.340 0.5052 0.2019 -0.4241 3417TIP3 H110494 2.791 1.296 0.246 -0.3524 -1.3326 -0.3558 3417TIP3 H210495 2.824 1.383 0.365 0.6716 0.6532 -2.0229 3418TIP3 OH210496 0.690 1.885 4.746 -0.0755 0.0370 -0.0638 3418TIP3 H110497 0.710 1.813 4.687 -3.2985 -2.5440 1.6513 3418TIP3 H210498 0.635 1.944 4.693 0.4131 -0.1164 -0.7570 3419TIP3 OH210499 1.484 3.655 1.907 -0.1125 0.5311 -0.2489 3419TIP3 H110500 1.523 3.572 1.935 2.4144 2.3766 2.2210 3419TIP3 H210501 1.430 3.682 1.981 -0.9295 1.1387 -1.0380 3420TIP3 OH210502 4.532 4.129 2.877 0.0385 0.4993 -0.5088 3420TIP3 H110503 4.549 4.199 2.815 -0.2645 -0.3009 -1.5228 3420TIP3 H210504 4.565 4.050 2.834 -0.0842 -0.0559 0.3883 3421TIP3 OH210505 4.206 2.427 3.455 0.1405 0.8143 0.6099 3421TIP3 H110506 4.279 2.366 3.462 -1.0418 -0.7375 -0.1187 3421TIP3 H210507 4.207 2.456 3.363 -0.8187 -0.0991 0.2944 3422TIP3 OH210508 2.397 0.297 0.724 -0.4499 -0.2328 -0.1243 3422TIP3 H110509 2.484 0.278 0.689 -0.6470 -0.0708 -0.7040 3422TIP3 H210510 2.337 0.249 0.667 -0.7017 -0.9671 0.7254 3423TIP3 OH210511 0.192 1.243 0.429 0.0341 0.1875 0.7088 3423TIP3 H110512 0.134 1.171 0.404 -0.7516 0.0182 2.7649 3423TIP3 H210513 0.176 1.311 0.365 0.5001 -1.2831 -1.0638 3424TIP3 OH210514 3.912 2.777 3.830 0.1331 0.0392 0.1345 3424TIP3 H110515 3.916 2.870 3.806 0.4868 -0.0543 -0.1714 3424TIP3 H210516 3.959 2.732 3.760 -1.1872 -0.5181 -0.4407 3425TIP3 OH210517 2.897 0.893 1.084 0.5872 -0.0698 -0.3671 3425TIP3 H110518 2.974 0.884 1.029 -0.5673 0.1107 -2.0968 3425TIP3 H210519 2.870 0.984 1.074 0.8737 0.2253 1.2721 3426TIP3 OH210520 2.867 4.532 4.790 -0.1298 -0.1644 0.3026 3426TIP3 H110521 2.825 4.467 4.734 -1.4820 -0.2914 1.4054 3426TIP3 H210522 2.826 4.615 4.765 0.0317 -0.0626 0.3719 3427TIP3 OH210523 2.750 4.300 2.742 -0.6304 -0.0755 0.2513 3427TIP3 H110524 2.707 4.217 2.717 -0.5676 -0.1958 0.5384 3427TIP3 H210525 2.785 4.334 2.660 -1.1581 -0.0471 0.0374 3428TIP3 OH210526 3.072 2.939 4.709 0.2037 -0.3739 0.4542 3428TIP3 H110527 3.029 2.860 4.675 2.2796 -0.7783 -1.4829 3428TIP3 H210528 3.022 3.011 4.671 0.8663 -0.8227 -1.3890 3429TIP3 OH210529 4.016 2.164 2.937 -0.0265 0.1316 -0.8976 3429TIP3 H110530 4.002 2.111 2.858 0.5097 -1.7688 0.2004 3429TIP3 H210531 3.948 2.135 2.998 2.0862 -1.6772 0.8171 3430TIP3 OH210532 2.335 0.933 2.113 -0.3570 -0.6101 0.4929 3430TIP3 H110533 2.285 1.013 2.128 -2.0997 -1.8939 1.9270 3430TIP3 H210534 2.318 0.911 2.021 -1.6942 -0.5054 0.6984 3431TIP3 OH210535 4.620 3.399 2.374 0.2254 -0.4397 -0.1287 3431TIP3 H110536 4.702 3.426 2.415 0.4981 1.8926 -1.9573 3431TIP3 H210537 4.627 3.304 2.364 2.4891 -0.3482 0.1933 3432TIP3 OH210538 2.944 0.292 4.349 -0.1975 -0.2693 0.0098 3432TIP3 H110539 2.855 0.271 4.321 -0.6939 1.0921 0.4811 3432TIP3 H210540 2.955 0.385 4.327 0.5372 -0.0039 1.4026 3433TIP3 OH210541 3.239 3.001 4.264 0.0204 0.5083 0.0666 3433TIP3 H110542 3.167 3.050 4.224 1.2342 1.7691 -0.6748 3433TIP3 H210543 3.263 2.935 4.198 -0.7060 -0.1780 0.4812 3434TIP3 OH210544 1.804 2.441 1.658 0.1916 0.0657 -0.3495 3434TIP3 H110545 1.729 2.402 1.704 0.2148 1.2589 0.7697 3434TIP3 H210546 1.764 2.493 1.588 -0.0156 0.4298 0.0330 3435TIP3 OH210547 0.161 3.218 1.000 -0.5884 -0.3565 -0.2060 3435TIP3 H110548 0.126 3.260 0.922 -0.5721 1.8690 0.9132 3435TIP3 H210549 0.084 3.186 1.047 -0.7133 -0.3940 -0.4371 3436TIP3 OH210550 0.010 0.765 3.566 0.2900 -0.0538 0.1648 3436TIP3 H110551 0.057 0.706 3.625 -1.3164 -0.2518 1.3238 3436TIP3 H210552 0.070 0.778 3.492 1.9093 -0.6942 1.3059 3437TIP3 OH210553 2.850 2.041 0.348 0.5219 -0.1224 -0.0232 3437TIP3 H110554 2.768 1.999 0.375 -0.6433 1.6732 -0.6283 3437TIP3 H210555 2.893 2.065 0.430 0.1584 -0.5307 0.2906 3438TIP3 OH210556 3.523 2.080 3.757 -1.0881 -0.2286 1.1559 3438TIP3 H110557 3.558 2.131 3.830 0.5293 0.4630 -0.0631 3438TIP3 H210558 3.591 2.016 3.737 -1.1269 0.1825 -0.3389 3439TIP3 OH210559 4.461 1.518 1.285 -0.1193 -0.3021 -0.0682 3439TIP3 H110560 4.478 1.497 1.194 -1.5512 0.9705 -0.6704 3439TIP3 H210561 4.369 1.496 1.299 0.2158 -1.0254 1.2613 3440TIP3 OH210562 1.725 2.596 2.139 0.1222 -0.2582 -0.0438 3440TIP3 H110563 1.787 2.592 2.065 1.3214 -0.9586 0.9596 3440TIP3 H210564 1.679 2.679 2.126 2.7554 1.3917 0.2736 3441TIP3 OH210565 3.852 2.163 0.223 -0.1044 0.6111 -0.0851 3441TIP3 H110566 3.816 2.098 0.283 0.6033 0.5883 0.3201 3441TIP3 H210567 3.775 2.212 0.192 -0.5511 0.1429 0.2586 3442TIP3 OH210568 0.450 3.348 0.050 0.0928 -0.3103 -0.0193 3442TIP3 H110569 0.395 3.348 4.811 1.0493 0.1756 -0.7201 3442TIP3 H210570 0.461 3.441 0.072 -0.5899 -0.4561 1.0154 3443TIP3 OH210571 1.617 2.308 1.810 0.0544 -0.0914 0.2902 3443TIP3 H110572 1.596 2.228 1.858 1.6490 0.1830 1.4946 3443TIP3 H210573 1.564 2.376 1.851 2.9833 0.6003 3.3336 3444TIP3 OH210574 3.431 2.625 1.511 0.6847 -0.1629 0.5667 3444TIP3 H110575 3.343 2.605 1.544 0.7283 -1.1718 0.1043 3444TIP3 H210576 3.487 2.558 1.550 0.9898 -0.4466 -0.3395 3445TIP3 OH210577 3.465 1.692 3.801 -0.1699 -0.1477 0.2991 3445TIP3 H110578 3.448 1.740 3.720 0.1825 -0.0079 0.3049 3445TIP3 H210579 3.450 1.756 3.871 -0.9049 -0.3882 0.3698 3446TIP3 OH210580 1.081 1.166 0.816 -0.6182 -0.0133 -0.2254 3446TIP3 H110581 1.122 1.197 0.896 -0.9026 1.6831 -0.6968 3446TIP3 H210582 1.036 1.085 0.841 0.2351 -0.1090 1.0431 3447TIP3 OH210583 4.016 1.237 1.171 -0.0547 0.1193 0.4294 3447TIP3 H110584 3.927 1.202 1.164 -0.9699 2.3743 -0.0382 3447TIP3 H210585 4.034 1.273 1.084 1.1578 0.1096 0.6605 3448TIP3 OH210586 3.009 2.132 3.346 -0.4606 0.1136 0.3686 3448TIP3 H110587 2.932 2.097 3.301 -0.0695 0.4532 -0.6056 3448TIP3 H210588 3.077 2.068 3.329 -0.3950 0.0713 0.7883 3449TIP3 OH210589 3.524 4.595 4.087 -1.3623 0.3211 -0.0752 3449TIP3 H110590 3.541 4.565 3.998 0.2024 0.1025 0.2657 3449TIP3 H210591 3.447 4.651 4.079 -0.8223 0.9019 -1.6990 3450TIP3 OH210592 4.057 4.178 4.528 -0.4322 0.3998 0.1256 3450TIP3 H110593 4.055 4.101 4.584 2.3964 -1.0439 -1.4703 3450TIP3 H210594 4.099 4.245 4.581 1.4974 -0.7071 0.1203 3451TIP3 OH210595 3.799 0.657 1.399 0.1672 0.2145 0.1428 3451TIP3 H110596 3.857 0.646 1.474 -0.4922 -1.7935 0.4334 3451TIP3 H210597 3.855 0.642 1.323 0.5918 1.0660 0.2836 3452TIP3 OH210598 0.299 0.037 3.298 -0.6299 -0.4866 -0.7045 3452TIP3 H110599 0.368 0.033 3.365 -0.0943 -0.1382 -1.2336 3452TIP3 H210600 0.297 4.787 3.261 -0.2091 -0.3994 -0.9418 3453TIP3 OH210601 4.235 0.794 4.096 -0.0799 0.5924 -0.2445 3453TIP3 H110602 4.200 0.729 4.035 -0.5560 -0.1412 0.7866 3453TIP3 H210603 4.192 0.876 4.070 -1.5229 -0.0266 0.1137 3454TIP3 OH210604 4.285 1.517 0.972 0.2854 -0.0980 0.1575 3454TIP3 H110605 4.303 1.581 0.903 0.3444 -0.9126 -0.6039 3454TIP3 H210606 4.361 1.459 0.972 0.2359 -0.1784 0.8354 3455TIP3 OH210607 4.181 4.424 3.556 -0.2334 0.6677 0.2622 3455TIP3 H110608 4.269 4.430 3.518 0.2328 0.8475 1.3397 3455TIP3 H210609 4.174 4.500 3.613 -2.0874 2.1324 -1.7576 3456TIP3 OH210610 1.836 3.163 1.606 0.1910 -0.9839 -0.1921 3456TIP3 H110611 1.805 3.073 1.617 1.0332 -1.2302 0.2567 3456TIP3 H210612 1.911 3.156 1.547 -0.8905 -0.3286 -1.7111 3457TIP3 OH210613 1.223 1.401 2.862 -0.1886 -0.3151 -0.0101 3457TIP3 H110614 1.224 1.494 2.838 -0.2457 0.1505 1.6710 3457TIP3 H210615 1.286 1.361 2.802 1.4758 1.1929 0.6468 3458TIP3 OH210616 2.629 3.388 2.881 0.8386 0.0141 0.4593 3458TIP3 H110617 2.639 3.335 2.802 0.5465 1.3586 -0.5059 3458TIP3 H210618 2.535 3.404 2.888 1.0543 1.9553 -0.3595 3459TIP3 OH210619 2.589 3.377 0.265 0.3598 0.4667 -0.0822 3459TIP3 H110620 2.625 3.466 0.268 0.6746 0.3875 -1.0164 3459TIP3 H210621 2.652 3.328 0.211 1.0472 -0.7428 1.7179 3460TIP3 OH210622 1.934 2.766 3.775 -0.0243 0.4723 0.1279 3460TIP3 H110623 1.909 2.677 3.799 -1.6669 0.7016 -0.6135 3460TIP3 H210624 1.854 2.817 3.785 0.7571 1.7732 0.0114 3461TIP3 OH210625 1.120 1.079 0.149 -0.6932 -0.4825 0.0430 3461TIP3 H110626 1.192 1.083 0.086 -1.1067 -0.1884 -0.4227 3461TIP3 H210627 1.060 1.148 0.120 -1.9672 -1.7995 -0.5852 3462TIP3 OH210628 0.195 2.135 4.150 -0.2720 0.1498 0.1507 3462TIP3 H110629 0.157 2.219 4.178 -1.8183 0.2141 -1.8675 3462TIP3 H210630 0.125 2.094 4.098 0.4373 -2.4336 1.1142 3463TIP3 OH210631 0.873 3.401 2.957 -0.4458 -0.8537 -0.3294 3463TIP3 H110632 0.887 3.365 3.044 1.1234 0.7210 0.1286 3463TIP3 H210633 0.782 3.431 2.958 -1.1408 -2.8168 -0.0423 3464TIP3 OH210634 2.096 3.587 1.510 0.5230 0.4806 0.4049 3464TIP3 H110635 2.100 3.505 1.560 0.6561 0.2155 -0.0325 3464TIP3 H210636 2.125 3.563 1.422 0.1922 0.9210 0.1703 3465TIP3 OH210637 1.598 2.859 2.050 0.8502 0.0442 -0.5577 3465TIP3 H110638 1.578 2.942 2.094 0.7747 -0.4462 0.3604 3465TIP3 H210639 1.519 2.840 1.999 1.2935 1.0817 -1.6603 3466TIP3 OH210640 1.530 2.856 3.483 -0.9003 0.7013 0.3193 3466TIP3 H110641 1.560 2.915 3.552 1.5892 -0.0388 -0.0320 3466TIP3 H210642 1.601 2.793 3.473 -3.4408 -2.4629 0.7089 3467TIP3 OH210643 3.955 1.563 3.422 -0.1868 0.4333 -0.1356 3467TIP3 H110644 3.963 1.503 3.348 -1.5931 0.4314 -0.3211 3467TIP3 H210645 3.992 1.645 3.390 2.3167 -0.4414 0.3250 3468TIP3 OH210646 4.329 1.034 3.837 -0.0648 0.0767 0.9514 3468TIP3 H110647 4.284 0.954 3.809 -2.1619 2.0212 -1.7646 3468TIP3 H210648 4.368 1.068 3.757 -2.3754 3.6001 1.1442 3469TIP3 OH210649 0.839 2.063 4.493 -0.2168 -0.0977 -0.4154 3469TIP3 H110650 0.864 2.061 4.586 -0.9244 -1.9676 -0.2252 3469TIP3 H210651 0.765 2.003 4.487 -1.1459 1.1435 -1.9524 3470TIP3 OH210652 3.317 3.575 4.388 -0.3509 -0.1185 -0.6214 3470TIP3 H110653 3.336 3.605 4.477 -2.2174 -0.2388 -0.1425 3470TIP3 H210654 3.365 3.492 4.380 -0.7510 -0.4948 0.5731 3471TIP3 OH210655 2.972 2.521 2.960 -0.3908 0.2356 -0.3698 3471TIP3 H110656 3.024 2.499 2.882 0.6845 2.6184 -0.4268 3471TIP3 H210657 2.886 2.544 2.926 -0.5844 -0.8204 -0.6086 3472TIP3 OH210658 3.428 0.423 4.277 -0.2875 -0.2552 -0.6082 3472TIP3 H110659 3.469 0.503 4.310 0.3315 -0.8929 0.2080 3472TIP3 H210660 3.336 0.445 4.269 0.2246 1.3853 -2.9853 3473TIP3 OH210661 2.537 3.240 1.358 -0.2770 -0.3276 0.1521 3473TIP3 H110662 2.582 3.172 1.408 -0.0254 0.8404 1.5888 3473TIP3 H210663 2.605 3.305 1.341 -1.1195 0.9084 1.3378 3474TIP3 OH210664 4.287 2.083 2.763 -0.1893 0.2296 -0.0897 3474TIP3 H110665 4.208 2.130 2.789 1.1637 1.7432 1.5467 3474TIP3 H210666 4.272 2.059 2.672 -1.6755 2.3614 -0.4743 3475TIP3 OH210667 4.505 3.111 0.876 0.7543 -0.4795 -0.6947 3475TIP3 H110668 4.410 3.114 0.864 0.9566 0.4452 -2.3489 3475TIP3 H210669 4.526 3.018 0.882 -0.1080 -0.7673 -1.8491 3476TIP3 OH210670 0.663 4.770 1.807 0.3021 0.2418 0.2467 3476TIP3 H110671 0.685 0.022 1.785 -1.0483 0.2859 -1.1619 3476TIP3 H210672 0.625 4.734 1.726 1.6674 -1.8960 0.4609 3477TIP3 OH210673 4.754 1.622 4.455 -0.1802 0.6158 0.7065 3477TIP3 H110674 4.701 1.655 4.527 0.5094 0.4151 1.3131 3477TIP3 H210675 4.717 1.535 4.436 1.5890 -0.7545 2.9780 3478TIP3 OH210676 2.133 4.623 1.227 -0.3191 -0.3519 -0.1224 3478TIP3 H110677 2.043 4.658 1.224 0.3253 1.4844 0.6302 3478TIP3 H210678 2.173 4.654 1.146 -0.3721 -1.2497 -0.5014 3479TIP3 OH210679 4.518 3.706 3.300 -0.0715 -0.3746 -0.4187 3479TIP3 H110680 4.465 3.735 3.374 0.4088 0.7268 -0.4845 3479TIP3 H210681 4.608 3.728 3.325 0.2145 -0.9831 -0.8793 3480TIP3 OH210682 2.555 3.970 1.416 -0.1580 -0.1629 -0.0468 3480TIP3 H110683 2.477 4.004 1.373 -0.4931 -1.9334 -0.9424 3480TIP3 H210684 2.548 3.875 1.406 2.0798 -0.3704 -0.1359 3481TIP3 OH210685 1.195 2.526 4.684 0.2270 -0.3812 0.4556 3481TIP3 H110686 1.119 2.523 4.625 -0.6320 0.9413 1.4385 3481TIP3 H210687 1.255 2.587 4.641 0.0528 -0.2206 0.4379 3482TIP3 OH210688 3.364 3.622 1.100 -0.2516 0.0076 0.0446 3482TIP3 H110689 3.388 3.622 1.008 -0.6162 3.6294 -0.2205 3482TIP3 H210690 3.447 3.634 1.146 -0.1800 -0.8435 0.1582 3483TIP3 OH210691 2.014 0.877 2.521 -0.0550 0.4038 0.1810 3483TIP3 H110692 2.092 0.895 2.468 1.0677 0.1176 1.6640 3483TIP3 H210693 1.969 0.962 2.526 -1.6849 -0.0513 -3.3465 3484TIP3 OH210694 2.708 4.025 4.153 -0.4878 -0.2713 -0.2237 3484TIP3 H110695 2.685 3.934 4.134 2.6219 -1.3411 0.5654 3484TIP3 H210696 2.796 4.020 4.191 -0.6951 2.9852 0.9700 3485TIP3 OH210697 1.853 3.665 3.808 0.3560 0.5082 0.0637 3485TIP3 H110698 1.947 3.651 3.820 0.3588 0.4532 -0.0191 3485TIP3 H210699 1.823 3.585 3.763 0.0176 -0.1272 1.3595 3486TIP3 OH210700 1.149 3.424 0.317 -0.2126 0.0532 0.2524 3486TIP3 H110701 1.091 3.378 0.257 0.6492 -0.0653 -0.5062 3486TIP3 H210702 1.234 3.425 0.272 0.6696 -0.7648 1.7976 3487TIP3 OH210703 1.326 2.383 0.107 0.0174 0.5264 -0.1753 3487TIP3 H110704 1.413 2.419 0.125 -0.0048 1.2277 -1.3770 3487TIP3 H210705 1.341 2.311 0.046 0.0429 -1.5152 2.0958 3488TIP3 OH210706 0.200 3.758 2.551 0.3819 -0.2033 -0.3542 3488TIP3 H110707 0.221 3.719 2.465 -0.4255 0.2520 -0.7665 3488TIP3 H210708 0.284 3.789 2.584 0.6075 0.1800 -1.2629 3489TIP3 OH210709 3.461 0.787 2.749 0.2306 -0.8105 0.0301 3489TIP3 H110710 3.466 0.825 2.661 -2.4642 -2.5104 -1.0123 3489TIP3 H210711 3.515 0.844 2.803 2.6111 -0.0979 -2.8202 3490TIP3 OH210712 0.107 4.765 4.600 -0.5014 0.3963 -0.0742 3490TIP3 H110713 0.089 4.828 4.669 0.0903 1.1556 -0.5931 3490TIP3 H210714 0.081 4.680 4.637 0.7304 0.6428 1.4446 3491TIP3 OH210715 4.038 0.897 1.306 0.3683 -1.0770 -0.1874 3491TIP3 H110716 4.087 0.852 1.375 2.1224 1.3006 0.2230 3491TIP3 H210717 3.959 0.929 1.349 1.7198 0.8836 0.9445 3492TIP3 OH210718 2.273 2.963 4.676 -0.6923 -0.0609 0.2978 3492TIP3 H110719 2.251 2.970 4.583 0.9493 -0.2111 -0.1293 3492TIP3 H210720 2.285 2.869 4.691 1.3570 0.1134 0.0500 3493TIP3 OH210721 1.333 0.469 4.482 0.4539 -0.3351 -0.1149 3493TIP3 H110722 1.245 0.454 4.517 0.6807 -1.3952 0.0041 3493TIP3 H210723 1.355 0.558 4.510 -0.0659 -0.5291 0.9409 3494TIP3 OH210724 2.672 1.609 2.645 0.3607 -0.0660 0.0012 3494TIP3 H110725 2.633 1.525 2.621 2.8366 -0.8163 -1.8076 3494TIP3 H210726 2.766 1.592 2.648 1.1628 3.0055 -2.4615 3495TIP3 OH210727 3.890 1.704 0.702 -0.1820 0.2418 0.4619 3495TIP3 H110728 3.818 1.698 0.765 -0.4099 0.9250 0.2728 3495TIP3 H210729 3.962 1.744 0.751 0.2437 -0.8902 0.7896 3496TIP3 OH210730 0.559 2.397 1.670 0.0913 0.1945 0.1883 3496TIP3 H110731 0.610 2.478 1.668 -0.0469 0.3572 1.7946 3496TIP3 H210732 0.487 2.413 1.609 0.4132 1.0342 0.0052 3497TIP3 OH210733 0.283 2.878 3.105 -0.0152 0.1264 0.0886 3497TIP3 H110734 0.244 2.795 3.133 0.1602 -0.8096 -2.1926 3497TIP3 H210735 0.356 2.892 3.167 0.5251 -1.9242 -0.0060 3498TIP3 OH210736 2.627 1.874 0.402 0.0327 -0.6134 -0.1781 3498TIP3 H110737 2.665 1.847 0.318 -0.7113 -0.2104 -0.6629 3498TIP3 H210738 2.533 1.863 0.389 -0.0189 -1.8660 1.0808 3499TIP3 OH210739 2.429 3.133 0.014 -0.4350 0.2557 0.0986 3499TIP3 H110740 2.456 3.042 0.013 0.9206 0.6223 0.9102 3499TIP3 H210741 2.356 3.137 4.791 0.2912 -1.1160 -0.8990 3500TIP3 OH210742 1.140 2.897 0.443 0.1517 0.3592 -0.1704 3500TIP3 H110743 1.073 2.961 0.418 -1.2224 -1.0904 -0.3120 3500TIP3 H210744 1.149 2.908 0.538 1.1903 1.9099 -0.4087 3501TIP3 OH210745 2.694 4.001 0.654 -0.7620 0.2119 0.4570 3501TIP3 H110746 2.718 3.924 0.705 1.7421 -0.2150 -1.1623 3501TIP3 H210747 2.773 4.056 0.655 -0.7444 0.4028 -2.3958 3502TIP3 OH210748 4.544 2.905 4.498 0.8870 -0.1558 0.5847 3502TIP3 H110749 4.532 2.841 4.428 0.1897 0.8255 -0.2270 3502TIP3 H210750 4.608 2.966 4.463 0.8532 0.1030 0.9729 3503TIP3 OH210751 4.170 0.844 2.184 0.2267 0.3332 0.3364 3503TIP3 H110752 4.176 0.878 2.095 1.0635 0.7603 0.5475 3503TIP3 H210753 4.260 0.821 2.208 0.2619 1.6231 1.5913 3504TIP3 OH210754 3.125 2.611 3.147 -0.3110 0.5521 -0.8111 3504TIP3 H110755 3.140 2.695 3.103 -0.8000 1.1758 0.1695 3504TIP3 H210756 3.075 2.560 3.084 -0.0588 1.0220 -1.3994 3505TIP3 OH210757 1.175 1.860 4.027 -0.4997 -0.5216 -0.3082 3505TIP3 H110758 1.260 1.851 3.984 -0.3340 -1.9447 0.2766 3505TIP3 H210759 1.191 1.835 4.118 -2.0021 -3.4696 -0.7209 3506TIP3 OH210760 4.231 2.680 1.139 -0.1366 -0.1561 -0.0041 3506TIP3 H110761 4.226 2.629 1.220 -0.5789 -1.0162 -0.5527 3506TIP3 H210762 4.278 2.624 1.078 -1.1578 -0.1759 -0.8009 3507TIP3 OH210763 1.350 3.827 2.957 0.2214 0.3291 0.7581 3507TIP3 H110764 1.330 3.892 3.024 -0.1405 1.1481 -0.1106 3507TIP3 H210765 1.268 3.819 2.908 -0.1642 -1.7845 1.6427 3508TIP3 OH210766 3.319 3.670 1.845 -0.0049 0.1830 0.0115 3508TIP3 H110767 3.285 3.621 1.920 -0.2210 1.8153 1.0353 3508TIP3 H210768 3.242 3.690 1.792 0.1725 -1.1376 -0.7811 3509TIP3 OH210769 4.026 3.025 4.666 0.3451 -0.0249 -0.6767 3509TIP3 H110770 3.994 2.990 4.583 -0.4866 -0.4284 -0.1950 3509TIP3 H210771 4.030 3.120 4.652 -0.7761 0.0076 -0.8619 3510TIP3 OH210772 0.554 4.678 0.385 0.1091 -0.5691 -0.4506 3510TIP3 H110773 0.613 4.623 0.435 0.5858 1.9399 2.0131 3510TIP3 H210774 0.515 4.737 0.450 1.2320 3.3686 -2.9862 3511TIP3 OH210775 0.968 0.822 4.059 0.3064 0.3120 -0.0264 3511TIP3 H110776 0.942 0.913 4.046 -1.2208 0.0041 0.6700 3511TIP3 H210777 0.999 0.818 4.150 -0.8077 -0.0935 0.3555 3512TIP3 OH210778 0.779 3.342 4.181 -0.1024 -0.3972 0.0086 3512TIP3 H110779 0.731 3.280 4.126 -0.4666 -1.9131 1.9148 3512TIP3 H210780 0.719 3.416 4.191 -0.8579 -0.9811 -0.0329 3513TIP3 OH210781 4.780 0.024 1.387 -0.1964 -0.2569 0.2946 3513TIP3 H110782 4.811 4.804 1.456 -3.2753 -1.4781 0.7799 3513TIP3 H210783 4.793 0.112 1.422 1.6725 -0.7049 0.8274 3514TIP3 OH210784 4.095 3.892 0.629 -0.1127 0.2042 -0.1007 3514TIP3 H110785 4.096 3.932 0.541 1.7083 1.0933 0.2898 3514TIP3 H210786 4.129 3.804 0.616 1.6216 0.8354 -0.1110 3515TIP3 OH210787 4.456 2.489 1.338 -0.7941 0.2671 0.1088 3515TIP3 H110788 4.530 2.432 1.319 -1.2821 -0.1941 -0.4681 3515TIP3 H210789 4.485 2.577 1.311 0.7778 0.7582 3.0395 3516TIP3 OH210790 1.816 1.724 0.695 -0.0043 -0.5565 -0.3345 3516TIP3 H110791 1.895 1.670 0.692 -0.2932 -0.9435 -1.3418 3516TIP3 H210792 1.746 1.666 0.665 -0.2247 0.5244 -2.0199 3517TIP3 OH210793 0.524 0.837 1.622 -0.3187 -0.1688 0.1738 3517TIP3 H110794 0.466 0.795 1.685 -0.6887 1.8134 1.2356 3517TIP3 H210795 0.467 0.893 1.569 0.3570 0.2793 -0.1028 3518TIP3 OH210796 2.956 1.651 3.208 -0.0269 -0.5181 -0.1230 3518TIP3 H110797 2.901 1.587 3.163 1.0735 -1.4983 -0.1313 3518TIP3 H210798 2.952 1.626 3.300 0.5075 -0.6865 -0.1419 3519TIP3 OH210799 4.516 0.257 2.157 -0.1365 0.1018 -0.1520 3519TIP3 H110800 4.462 0.195 2.107 0.2213 -0.5791 0.2911 3519TIP3 H210801 4.600 0.258 2.112 -0.0440 0.0259 0.0153 3520TIP3 OH210802 0.983 0.507 2.723 0.0991 0.2046 -0.2543 3520TIP3 H110803 1.010 0.485 2.812 0.4777 -0.1488 -0.4507 3520TIP3 H210804 1.038 0.451 2.667 -0.7967 -0.2696 -0.6745 3521TIP3 OH210805 0.755 2.713 4.782 -0.1014 0.3038 -0.5735 3521TIP3 H110806 0.660 2.727 4.778 -0.4604 -2.0603 -2.4030 3521TIP3 H210807 0.785 2.728 4.692 0.7625 -1.7899 -0.6827 3522TIP3 OH210808 0.950 1.302 4.657 -0.2700 -0.3398 0.0339 3522TIP3 H110809 0.960 1.387 4.613 -0.2570 -0.8442 -0.9631 3522TIP3 H210810 0.886 1.255 4.604 -1.3968 -0.4279 1.3951 3523TIP3 OH210811 1.820 4.182 2.165 -0.2607 -0.6229 0.1266 3523TIP3 H110812 1.855 4.271 2.172 -0.1933 -0.5178 -1.3111 3523TIP3 H210813 1.863 4.134 2.237 3.0741 -0.5674 -1.6361 3524TIP3 OH210814 3.451 0.991 1.476 -1.0603 0.3448 -0.2706 3524TIP3 H110815 3.484 0.924 1.416 -2.6297 -0.0381 -0.7304 3524TIP3 H210816 3.501 0.977 1.556 -2.2320 -2.2554 0.1008 3525TIP3 OH210817 0.740 4.389 0.037 0.0964 0.4193 -0.4550 3525TIP3 H110818 0.682 4.443 0.091 -0.2974 1.1102 -1.5479 3525TIP3 H210819 0.779 4.451 4.813 0.9378 -0.2805 -0.6410 3526TIP3 OH210820 2.788 2.922 0.104 0.2028 0.3758 -0.6927 3526TIP3 H110821 2.810 2.831 0.086 -1.5066 -0.1831 -0.0896 3526TIP3 H210822 2.788 2.964 0.018 1.7424 0.0157 -0.9008 3527TIP3 OH210823 1.430 1.207 3.760 -0.5196 0.1145 0.8877 3527TIP3 H110824 1.450 1.278 3.700 -1.9785 -0.8163 -0.7833 3527TIP3 H210825 1.516 1.170 3.782 0.1243 1.2203 0.3405 3528TIP3 OH210826 2.672 1.024 1.457 -0.4921 0.4413 0.2543 3528TIP3 H110827 2.760 0.988 1.449 -1.2808 -1.8347 1.0991 3528TIP3 H210828 2.641 1.034 1.367 -0.2012 -1.0060 -0.0338 3529TIP3 OH210829 0.623 0.570 1.123 0.2504 -0.5689 -0.4457 3529TIP3 H110830 0.528 0.576 1.130 0.2631 -1.6964 1.8178 3529TIP3 H210831 0.639 0.482 1.089 0.4679 -0.6551 -0.1318 3530TIP3 OH210832 0.057 0.049 0.553 -0.1981 -0.1137 0.5000 3530TIP3 H110833 4.828 0.007 0.500 0.3962 0.3061 -0.6367 3530TIP3 H210834 0.095 0.115 0.495 0.6114 0.2370 1.3997 3531TIP3 OH210835 4.103 4.400 2.068 0.0088 0.3956 0.1155 3531TIP3 H110836 4.031 4.348 2.032 -0.4815 0.6397 0.7245 3531TIP3 H210837 4.065 4.486 2.085 0.8951 1.0601 -1.1557 3532TIP3 OH210838 2.429 3.119 2.865 -0.1962 -0.3299 0.5042 3532TIP3 H110839 2.493 3.098 2.933 1.0327 0.3573 -0.4000 3532TIP3 H210840 2.382 3.196 2.899 1.5359 1.0450 -0.0783 3533TIP3 OH210841 0.879 0.677 1.936 0.0006 -0.2874 0.2788 3533TIP3 H110842 0.960 0.711 1.900 -0.3614 0.1574 -0.1363 3533TIP3 H210843 0.828 0.755 1.958 -0.8903 -0.5312 -0.7999 3534TIP3 OH210844 1.713 3.887 3.791 0.2624 0.5619 0.1964 3534TIP3 H110845 1.759 3.926 3.717 1.7347 0.7733 1.1653 3534TIP3 H210846 1.768 3.813 3.816 -0.9329 -0.3332 0.2423 3535TIP3 OH210847 4.704 3.062 4.351 -0.0267 0.5853 0.2350 3535TIP3 H110848 4.709 3.151 4.386 1.7811 0.0528 1.4766 3535TIP3 H210849 4.755 3.065 4.270 -0.0545 0.7125 0.2227 3536TIP3 OH210850 4.837 2.132 3.545 -0.1034 -0.5916 -0.3725 3536TIP3 H110851 4.775 2.191 3.588 0.1925 0.1898 -1.0069 3536TIP3 H210852 0.037 2.184 3.475 0.4327 -1.4287 -0.7131 3537TIP3 OH210853 1.876 3.058 0.314 -0.0191 0.1365 0.0648 3537TIP3 H110854 1.856 2.972 0.349 0.5315 0.1397 0.3916 3537TIP3 H210855 1.847 3.119 0.381 -1.3465 0.2628 -0.5938 3538TIP3 OH210856 1.152 2.950 0.036 0.2082 -0.4505 0.4472 3538TIP3 H110857 1.219 2.913 0.094 0.4564 0.3242 0.6674 3538TIP3 H210858 1.072 2.950 0.088 0.3204 -0.2233 0.6247 3539TIP3 OH210859 1.880 1.048 0.143 0.2107 -0.3771 0.5529 3539TIP3 H110860 1.802 1.053 0.199 -1.6107 0.3591 -1.8629 3539TIP3 H210861 1.915 1.137 0.142 -1.0817 0.1687 -1.1123 3540TIP3 OH210862 3.325 1.798 4.724 -0.5546 -0.8068 1.0012 3540TIP3 H110863 3.351 1.735 4.790 0.8460 -2.5238 -1.0376 3540TIP3 H210864 3.263 1.751 4.668 -0.9948 0.2832 0.5292 3541TIP3 OH210865 4.592 4.156 1.114 -0.0807 0.3118 0.6660 3541TIP3 H110866 4.589 4.063 1.136 0.2088 -0.2651 -1.4860 3541TIP3 H210867 4.665 4.191 1.165 -0.4970 -0.5124 1.8661 3542TIP3 OH210868 1.087 0.870 1.894 -0.0917 -0.2304 0.0446 3542TIP3 H110869 1.010 0.927 1.896 -0.7171 -1.0765 0.4793 3542TIP3 H210870 1.146 0.912 1.831 -1.0941 0.1825 -0.6454 3543TIP3 OH210871 0.715 2.817 1.903 0.3563 -0.0847 0.1476 3543TIP3 H110872 0.665 2.896 1.885 -0.2142 0.1799 2.5429 3543TIP3 H210873 0.706 2.803 1.997 1.5296 -2.2774 0.0211 3544TIP3 OH210874 3.615 3.645 3.541 -0.0315 -0.8445 -0.6282 3544TIP3 H110875 3.686 3.707 3.558 -1.8862 1.4510 -0.6944 3544TIP3 H210876 3.604 3.597 3.623 -1.6396 2.3594 1.2178 3545TIP3 OH210877 1.585 4.496 0.446 0.1009 0.4623 -0.2400 3545TIP3 H110878 1.534 4.450 0.380 -1.5182 -1.7051 2.3251 3545TIP3 H210879 1.521 4.550 0.492 0.4430 -0.7071 1.7144 3546TIP3 OH210880 0.363 1.924 4.007 0.1846 -0.1686 0.3037 3546TIP3 H110881 0.416 2.002 4.022 1.2201 -0.6770 -0.5531 3546TIP3 H210882 0.280 1.942 4.052 0.1280 1.6889 -0.4623 3547TIP3 OH210883 4.110 3.509 0.327 -0.1194 0.0527 0.2418 3547TIP3 H110884 4.114 3.492 0.232 -1.3458 0.2873 0.1228 3547TIP3 H210885 4.016 3.515 0.345 0.0504 -1.2998 1.7202 3548TIP3 OH210886 1.032 4.108 3.925 -0.2380 -0.2990 0.1431 3548TIP3 H110887 1.083 4.171 3.875 -0.1854 -0.5044 -0.0635 3548TIP3 H210888 1.070 4.110 4.013 -0.6377 0.4110 0.3101 3549TIP3 OH210889 1.760 3.328 1.162 0.4422 -0.6391 -0.3640 3549TIP3 H110890 1.713 3.267 1.219 -0.1370 0.1893 0.0790 3549TIP3 H210891 1.788 3.276 1.087 -2.0800 -0.9780 -1.1629 3550TIP3 OH210892 2.071 4.138 3.136 -0.1769 0.1881 0.1550 3550TIP3 H110893 2.060 4.148 3.231 -0.9880 -0.8309 0.1854 3550TIP3 H210894 2.047 4.047 3.118 -0.7428 0.5635 -1.1273 3551TIP3 OH210895 1.366 1.126 0.622 0.0267 -0.5033 0.1303 3551TIP3 H110896 1.299 1.155 0.560 -0.5167 1.2321 1.4431 3551TIP3 H210897 1.323 1.132 0.708 1.2802 -1.2034 0.8417 3552TIP3 OH210898 2.463 4.706 3.047 -0.2131 -0.0019 -0.2117 3552TIP3 H110899 2.430 4.656 2.972 0.6625 0.2210 -0.7593 3552TIP3 H210900 2.558 4.706 3.036 -0.0755 0.1065 0.8606 3553TIP3 OH210901 0.415 2.260 3.882 -0.6026 0.1453 0.0698 3553TIP3 H110902 0.388 2.342 3.841 0.0868 -0.0407 -0.7769 3553TIP3 H210903 0.413 2.196 3.811 -1.2011 -0.5931 0.7346 3554TIP3 OH210904 4.009 2.602 3.620 0.6525 0.3340 0.0727 3554TIP3 H110905 3.927 2.560 3.596 -0.7870 2.0803 1.6416 3554TIP3 H210906 4.067 2.587 3.545 -1.7248 0.7590 -1.9445 3555TIP3 OH210907 2.223 2.837 0.622 -0.6743 0.0343 -0.2455 3555TIP3 H110908 2.248 2.759 0.572 -1.1332 0.8872 -1.8531 3555TIP3 H210909 2.301 2.892 0.620 -0.2600 -0.4597 1.1204 3556TIP3 OH210910 3.866 3.089 4.395 0.1365 -0.2892 0.4378 3556TIP3 H110911 3.775 3.113 4.376 0.6854 1.1651 -0.4439 3556TIP3 H210912 3.913 3.172 4.397 1.3813 -0.9872 1.3809 3557TIP3 OH210913 1.772 1.999 1.117 -0.0628 -0.7736 0.4695 3557TIP3 H110914 1.819 1.942 1.055 0.4520 -1.0495 1.1046 3557TIP3 H210915 1.700 1.945 1.149 0.2120 -0.9491 0.7985 3558TIP3 OH210916 1.686 4.598 3.497 0.2170 -0.6924 -0.1122 3558TIP3 H110917 1.660 4.542 3.570 2.1079 -0.1637 1.0352 3558TIP3 H210918 1.605 4.612 3.448 -1.3997 -0.1086 2.5150 3559TIP3 OH210919 0.892 1.354 2.688 0.3341 -0.5470 0.0641 3559TIP3 H110920 0.877 1.435 2.736 0.2111 -0.4568 -0.1235 3559TIP3 H210921 0.808 1.309 2.690 0.5922 -1.0015 0.7762 3560TIP3 OH210922 4.368 1.756 4.540 0.2759 -0.5007 0.0328 3560TIP3 H110923 4.413 1.734 4.458 2.5575 1.9695 0.4741 3560TIP3 H210924 4.289 1.802 4.511 1.0882 0.4079 -0.8318 3561TIP3 OH210925 2.194 2.800 3.415 0.7108 -0.5433 0.1561 3561TIP3 H110926 2.178 2.801 3.509 3.0289 0.0564 0.6015 3561TIP3 H210927 2.252 2.725 3.401 1.6932 0.3077 -0.5064 3562TIP3 OH210928 1.001 1.651 4.108 0.2674 0.1873 -0.9035 3562TIP3 H110929 1.057 1.696 4.045 0.3428 0.7645 -0.4329 3562TIP3 H210930 0.938 1.603 4.054 0.8673 -0.0195 -1.4227 3563TIP3 OH210931 3.992 3.804 0.371 0.5103 0.5673 0.3273 3563TIP3 H110932 3.908 3.789 0.327 -0.5890 1.6399 1.9328 3563TIP3 H210933 4.024 3.716 0.390 -2.0003 0.0075 2.7097 3564TIP3 OH210934 3.519 2.140 1.071 -0.0352 0.0262 -0.1730 3564TIP3 H110935 3.453 2.113 1.135 0.1824 0.6886 0.3415 3564TIP3 H210936 3.564 2.059 1.048 -2.6103 -0.9175 -2.4343 3565TIP3 OH210937 2.348 3.311 2.046 -0.1176 0.1607 0.1798 3565TIP3 H110938 2.430 3.290 2.091 -0.0759 -1.8911 -0.7453 3565TIP3 H210939 2.374 3.336 1.958 -0.3245 2.4201 0.7157 3566TIP3 OH210940 3.860 0.596 4.802 0.0236 0.5079 -0.0379 3566TIP3 H110941 3.869 0.506 4.769 1.0581 1.0772 -1.4422 3566TIP3 H210942 3.927 0.645 4.754 -1.4208 2.2956 -0.3098 3567TIP3 OH210943 2.921 2.809 1.015 0.0868 0.3884 0.1969 3567TIP3 H110944 2.986 2.866 1.057 0.5150 0.4427 -0.5087 3567TIP3 H210945 2.970 2.730 0.992 -0.5476 -0.3442 1.3237 3568TIP3 OH210946 0.511 1.387 0.158 0.3181 0.1089 -1.1891 3568TIP3 H110947 0.530 1.480 0.150 -2.1706 0.7055 -0.7495 3568TIP3 H210948 0.537 1.365 0.248 0.8022 0.3805 -1.2590 3569TIP3 OH210949 0.235 4.816 1.985 -0.0041 0.5685 -0.2039 3569TIP3 H110950 0.219 4.723 2.001 0.9399 0.5936 1.0391 3569TIP3 H210951 0.295 0.004 2.055 1.4650 1.6089 -1.7614 3570TIP3 OH210952 4.391 4.739 0.443 -0.7765 0.2794 -0.2721 3570TIP3 H110953 4.427 4.716 0.357 0.0409 0.7031 -0.0475 3570TIP3 H210954 4.299 4.713 0.437 -0.7652 0.4145 -1.3233 3571TIP3 OH210955 3.707 3.863 4.578 0.1613 -0.1951 -0.0379 3571TIP3 H110956 3.628 3.854 4.633 -0.1329 -0.0347 -0.4319 3571TIP3 H210957 3.770 3.907 4.635 0.1238 -0.7357 0.4371 3572TIP3 OH210958 2.726 1.243 0.070 -0.2169 -0.1500 0.7319 3572TIP3 H110959 2.712 1.151 0.092 -0.7676 -0.0802 0.6746 3572TIP3 H210960 2.743 1.243 4.815 1.5013 -0.3768 1.0010 3573TIP3 OH210961 2.418 1.739 2.149 -0.1790 -0.1821 0.1320 3573TIP3 H110962 2.362 1.743 2.071 -0.6545 2.9708 0.5164 3573TIP3 H210963 2.426 1.830 2.177 2.1353 -0.9578 2.2800 3574TIP3 OH210964 4.006 2.277 0.407 0.0708 0.2179 0.3130 3574TIP3 H110965 3.967 2.225 0.477 -0.4124 0.6993 0.4046 3574TIP3 H210966 3.965 2.244 0.327 -0.2459 0.4716 0.3724 3575TIP3 OH210967 0.291 1.331 1.017 -0.6757 -0.2734 -0.0445 3575TIP3 H110968 0.378 1.363 0.994 0.1753 -0.2682 2.8284 3575TIP3 H210969 0.232 1.402 0.993 0.3247 0.4716 -0.3395 3576TIP3 OH210970 1.141 2.183 1.974 -0.5517 0.0312 -0.6182 3576TIP3 H110971 1.171 2.238 2.046 -0.8308 0.0544 -0.5197 3576TIP3 H210972 1.081 2.120 2.016 0.5351 -0.9973 -0.5479 3577TIP3 OH210973 1.772 0.534 3.382 -0.1069 -0.0559 0.5729 3577TIP3 H110974 1.782 0.545 3.287 0.6330 1.1605 0.7741 3577TIP3 H210975 1.814 0.450 3.401 -0.6909 -0.5503 -0.2302 3578TIP3 OH210976 1.276 0.170 3.755 -0.2441 -0.0434 -0.1792 3578TIP3 H110977 1.242 0.094 3.803 0.0500 0.6168 1.1086 3578TIP3 H210978 1.357 0.193 3.800 -0.7891 1.5888 0.0276 3579TIP3 OH210979 3.910 4.607 3.704 0.3598 -0.1925 1.0029 3579TIP3 H110980 3.815 4.594 3.707 0.3272 0.1120 2.4017 3579TIP3 H210981 3.939 4.584 3.793 1.8640 -2.0919 0.0727 3580TIP3 OH210982 1.928 1.900 0.923 -0.6994 0.4192 0.3013 3580TIP3 H110983 2.020 1.921 0.907 -1.3572 1.0290 -3.5130 3580TIP3 H210984 1.913 1.818 0.876 -2.1558 0.3857 0.7598 3581TIP3 OH210985 3.316 1.712 4.398 0.4463 -0.3453 -0.2804 3581TIP3 H110986 3.284 1.642 4.342 0.9962 0.3079 -1.4556 3581TIP3 H210987 3.410 1.693 4.409 0.0502 -1.3872 1.8450 3582TIP3 OH210988 0.914 0.879 0.783 -0.1417 -0.5010 -0.2261 3582TIP3 H110989 0.983 0.858 0.845 1.6966 -0.2303 -2.0529 3582TIP3 H210990 0.833 0.853 0.826 0.8597 1.1534 2.8975 3583TIP3 OH210991 2.676 0.239 4.230 -0.0156 -0.5049 -0.0867 3583TIP3 H110992 2.672 0.300 4.156 -0.0706 -0.7694 -0.3042 3583TIP3 H210993 2.601 0.181 4.217 -1.2935 0.7517 1.3385 3584TIP3 OH210994 0.610 0.089 0.297 -0.6110 0.5751 0.3609 3584TIP3 H110995 0.689 0.087 0.244 -0.9633 2.3196 -0.2915 3584TIP3 H210996 0.589 4.835 0.312 0.6311 0.0729 -0.8055 3585TIP3 OH210997 2.275 1.705 0.013 0.5751 0.2818 -0.2021 3585TIP3 H110998 2.332 1.704 4.775 1.4632 1.9068 0.3869 3585TIP3 H210999 2.222 1.783 0.002 -1.6103 -1.1888 -0.7271 3586TIP3 OH211000 4.485 2.817 0.677 -0.3964 -0.0037 -0.0277 3586TIP3 H111001 4.418 2.886 0.680 0.7684 1.2643 -1.5414 3586TIP3 H211002 4.466 2.768 0.597 0.6499 0.5919 -0.6662 3587TIP3 OH211003 0.468 3.796 0.436 0.5594 0.1884 -0.5766 3587TIP3 H111004 0.486 3.702 0.435 1.9334 0.3650 1.0786 3587TIP3 H211005 0.466 3.822 0.344 -1.4586 -1.6942 -1.1428 3588TIP3 OH211006 4.305 2.795 0.080 0.3622 0.0474 0.3247 3588TIP3 H111007 4.298 2.890 0.071 -1.3503 -0.1532 -0.9184 3588TIP3 H211008 4.364 2.768 0.011 -0.4259 0.0758 -0.3790 3589TIP3 OH211009 2.381 3.438 1.786 0.6899 0.9147 0.0074 3589TIP3 H111010 2.357 3.523 1.822 0.5343 1.2495 -0.8722 3589TIP3 H211011 2.432 3.458 1.707 1.3149 0.1956 0.2084 3590TIP3 OH211012 4.081 3.355 1.693 -0.4111 -0.3037 0.3360 3590TIP3 H111013 4.059 3.431 1.640 0.9503 -1.4547 -2.0482 3590TIP3 H211014 4.153 3.384 1.749 -1.1656 0.6403 0.8455 3591TIP3 OH211015 1.796 0.703 3.758 0.3899 0.1733 0.3647 3591TIP3 H111016 1.878 0.688 3.709 0.4041 -0.6679 0.6229 3591TIP3 H211017 1.804 0.792 3.792 0.3452 0.8108 -1.2237 3592TIP3 OH211018 0.843 1.582 1.727 0.7520 -0.5697 0.9485 3592TIP3 H111019 0.856 1.508 1.668 -0.0246 0.9353 -1.2482 3592TIP3 H211020 0.872 1.658 1.677 -1.1707 0.9476 1.9810 3593TIP3 OH211021 0.068 2.142 3.823 -0.1210 -0.1893 -0.1521 3593TIP3 H111022 0.045 2.227 3.861 -0.5554 0.1411 -1.1344 3593TIP3 H211023 4.836 2.123 3.762 0.0753 -1.1743 -0.0888 3594TIP3 OH211024 1.711 0.638 4.253 -0.1503 0.1702 0.0720 3594TIP3 H111025 1.698 0.544 4.268 1.4206 -0.0194 0.3936 3594TIP3 H211026 1.723 0.645 4.158 0.4979 -0.0677 0.1313 3595TIP3 OH211027 1.615 0.820 1.826 -0.8434 -0.3640 -0.0297 3595TIP3 H111028 1.685 0.885 1.822 -1.5754 0.4104 -1.0524 3595TIP3 H211029 1.596 0.799 1.735 -2.0820 -0.3844 0.2091 3596TIP3 OH211030 3.706 1.422 0.947 0.1269 0.4824 -0.3680 3596TIP3 H111031 3.660 1.426 0.863 -1.3954 -0.0376 0.4053 3596TIP3 H211032 3.799 1.427 0.924 -0.1712 -1.2504 -2.1980 3597TIP3 OH211033 4.587 1.788 1.288 0.2785 -0.5454 0.3316 3597TIP3 H111034 4.542 1.856 1.338 0.2830 -0.3420 0.0630 3597TIP3 H211035 4.556 1.706 1.326 -0.5167 -0.4153 0.0020 3598TIP3 OH211036 3.737 4.095 4.186 -0.1122 -0.3307 -0.0244 3598TIP3 H111037 3.763 4.014 4.143 -1.0301 0.1650 -1.6194 3598TIP3 H211038 3.748 4.162 4.118 -0.7575 0.6345 0.7972 3599TIP3 OH211039 2.220 2.824 4.273 1.3323 0.1906 -0.2130 3599TIP3 H111040 2.309 2.835 4.241 0.4579 1.1072 -2.5699 3599TIP3 H211041 2.165 2.831 4.195 -0.7467 -1.6552 0.9402 3600TIP3 OH211042 3.317 3.232 1.120 0.1668 0.3966 0.5901 3600TIP3 H111043 3.272 3.223 1.036 -0.7762 0.0380 1.1155 3600TIP3 H211044 3.285 3.316 1.155 0.1849 0.3174 0.7980 3601TIP3 OH211045 2.419 4.694 4.380 -0.4333 0.1154 0.0392 3601TIP3 H111046 2.407 4.698 4.475 0.4311 -0.2751 0.1775 3601TIP3 H211047 2.384 4.609 4.355 -1.2499 0.4793 -0.0968 3602TIP3 OH211048 1.333 0.561 3.540 -0.1853 -0.2113 -0.1426 3602TIP3 H111049 1.360 0.469 3.537 0.1305 -0.1200 -0.1299 3602TIP3 H211050 1.412 0.608 3.568 -1.0855 -0.2542 2.8221 3603TIP3 OH211051 0.683 1.903 2.630 -0.2851 -0.0456 -0.6293 3603TIP3 H111052 0.735 1.969 2.677 -0.7458 0.5141 -0.9105 3603TIP3 H211053 0.677 1.936 2.541 -2.2426 0.5782 -0.3174 3604TIP3 OH211054 1.295 0.829 1.225 -0.0285 -0.1063 0.4087 3604TIP3 H111055 1.390 0.834 1.232 -0.0097 0.0367 0.0730 3604TIP3 H211056 1.274 0.738 1.244 0.2816 -0.4130 -0.6450 3605TIP3 OH211057 2.621 4.351 0.533 -0.4715 0.7508 -0.1065 3605TIP3 H111058 2.604 4.354 0.439 -2.4321 1.8786 0.2516 3605TIP3 H211059 2.580 4.269 0.562 -0.8363 0.9474 -0.0631 3606TIP3 OH211060 1.181 4.542 0.705 0.1183 0.0977 0.1419 3606TIP3 H111061 1.184 4.466 0.762 2.0376 1.6938 2.3794 3606TIP3 H211062 1.272 4.569 0.696 -0.5084 2.3093 -0.2282 3607TIP3 OH211063 2.968 1.722 0.981 -0.3336 0.0420 0.1292 3607TIP3 H111064 3.022 1.789 1.022 0.6899 0.5712 -1.9650 3607TIP3 H211065 2.900 1.771 0.935 0.7344 -0.2416 -1.8724 3608TIP3 OH211066 3.091 1.700 4.558 -0.1668 -0.2366 -0.0256 3608TIP3 H111067 3.167 1.724 4.505 0.3980 2.0395 1.7017 3608TIP3 H211068 3.023 1.764 4.534 -0.4982 -0.3091 0.6908 3609TIP3 OH211069 3.082 3.422 2.306 0.2282 0.2123 0.1733 3609TIP3 H111070 3.155 3.484 2.307 0.8325 -0.4818 0.0506 3609TIP3 H211071 3.015 3.463 2.360 1.2736 0.1898 1.5468 3610TIP3 OH211072 3.707 1.363 1.837 0.3582 -0.3564 0.0766 3610TIP3 H111073 3.613 1.355 1.822 0.2786 -0.4978 0.6187 3610TIP3 H211074 3.715 1.434 1.901 0.4687 -1.6011 1.4962 3611TIP3 OH211075 2.787 4.718 3.677 0.0493 -0.2581 0.1398 3611TIP3 H111076 2.805 4.627 3.654 1.1643 -0.0353 0.0826 3611TIP3 H211077 2.846 4.769 3.621 -0.9311 0.5286 -0.2093 3612TIP3 OH211078 3.376 0.349 3.904 -0.1669 -0.5239 0.4508 3612TIP3 H111079 3.338 0.437 3.909 -0.5631 -0.5590 -1.1964 3612TIP3 H211080 3.319 0.302 3.843 1.4477 -1.1463 -0.6654 3613TIP3 OH211081 2.973 0.535 4.560 -0.0166 -0.1601 -0.2189 3613TIP3 H111082 3.018 0.560 4.479 1.2759 1.5165 0.9578 3613TIP3 H211083 2.882 0.562 4.546 0.8132 3.1541 0.0401 3614TIP3 OH211084 2.350 3.753 0.193 0.4217 -0.2133 -0.2434 3614TIP3 H111085 2.431 3.779 0.149 0.2824 0.2916 -0.2130 3614TIP3 H211086 2.340 3.660 0.172 -0.2763 0.2621 -2.2960 3615TIP3 OH211087 2.725 2.890 3.839 0.0296 -0.5449 -0.2447 3615TIP3 H111088 2.762 2.975 3.813 1.1235 -1.7430 -3.0603 3615TIP3 H211089 2.637 2.890 3.801 0.2257 -0.8247 -0.7194 3616TIP3 OH211090 2.948 1.612 3.506 0.3023 -0.4392 0.1871 3616TIP3 H111091 2.981 1.549 3.571 -0.1201 -0.7802 0.0759 3616TIP3 H211092 2.994 1.693 3.526 1.4526 -0.9851 -0.1657 3617TIP3 OH211093 1.741 4.246 3.082 0.5071 0.3608 0.6764 3617TIP3 H111094 1.673 4.181 3.099 -0.0334 1.0914 1.3648 3617TIP3 H211095 1.738 4.260 2.988 0.0952 -0.0324 0.6255 3618TIP3 OH211096 1.742 2.903 3.874 -1.3609 0.1772 0.2526 3618TIP3 H111097 1.781 2.958 3.941 -1.4366 -0.1900 0.6003 3618TIP3 H211098 1.659 2.872 3.912 -2.0267 0.9867 -0.4917 3619TIP3 OH211099 1.080 1.384 1.015 -0.4738 -0.3534 0.2890 3619TIP3 H111100 1.161 1.337 0.996 0.2496 -0.0419 2.3505 3619TIP3 H211101 1.043 1.337 1.090 -1.1248 0.7450 0.6759 3620TIP3 OH211102 1.337 4.736 3.984 0.3841 0.0298 -0.1153 3620TIP3 H111103 1.371 4.790 4.056 0.9655 -0.2744 -0.1532 3620TIP3 H211104 1.245 4.760 3.978 0.6636 1.1467 -0.2331 3621TIP3 OH211105 0.207 4.525 3.856 -0.1359 -0.1915 -0.1525 3621TIP3 H111106 0.139 4.577 3.812 -0.8514 -1.9364 -1.2225 3621TIP3 H211107 0.180 4.522 3.948 -0.8006 0.2133 -0.3322 3622TIP3 OH211108 0.732 2.277 2.528 -0.1906 -0.0085 -0.3946 3622TIP3 H111109 0.810 2.234 2.564 -1.1010 -0.2295 1.4415 3622TIP3 H211110 0.672 2.285 2.603 -0.9612 2.4274 -1.1898 3623TIP3 OH211111 2.276 2.998 1.181 -0.0056 0.6938 0.0801 3623TIP3 H111112 2.197 3.045 1.152 -1.2150 -0.3034 1.6224 3623TIP3 H211113 2.243 2.915 1.215 1.9813 -0.9240 -1.6651 3624TIP3 OH211114 1.206 1.041 2.271 -0.2377 -0.0215 -0.4321 3624TIP3 H111115 1.216 1.114 2.210 0.1901 -1.1361 -1.7440 3624TIP3 H211116 1.214 0.962 2.216 0.8281 -1.0770 1.1341 3625TIP3 OH211117 1.554 0.897 4.309 0.2996 -0.2147 -0.0079 3625TIP3 H111118 1.644 0.919 4.336 0.5724 -0.1259 -0.9472 3625TIP3 H211119 1.561 0.808 4.274 0.3889 0.4173 -1.6919 3626TIP3 OH211120 2.370 1.509 1.623 0.2034 -0.0294 0.6575 3626TIP3 H111121 2.304 1.452 1.662 -0.0800 -1.2520 -1.4478 3626TIP3 H211122 2.439 1.450 1.594 0.5085 0.8081 -0.4132 3627TIP3 OH211123 3.044 1.982 1.061 -0.3764 -0.2606 -0.4993 3627TIP3 H111124 3.092 2.055 1.101 -0.1879 -0.2190 -0.8026 3627TIP3 H211125 2.961 2.020 1.034 -1.9044 -0.9384 2.7005 3628TIP3 OH211126 4.470 4.162 3.156 -0.1928 0.2134 -0.1412 3628TIP3 H111127 4.535 4.216 3.201 -0.5207 -0.0223 0.6338 3628TIP3 H211128 4.498 4.162 3.065 -0.2277 1.7299 -0.1627 3629TIP3 OH211129 1.867 2.274 4.468 -0.5352 -0.2177 0.0021 3629TIP3 H111130 1.877 2.341 4.400 0.0099 -0.9992 -0.6995 3629TIP3 H211131 1.955 2.263 4.504 -0.9203 0.6066 1.2648 3630TIP3 OH211132 2.618 1.695 0.674 -0.0999 0.0634 -0.2344 3630TIP3 H111133 2.538 1.723 0.628 0.5850 0.3583 -1.2681 3630TIP3 H211134 2.609 1.600 0.682 -1.9431 0.3477 2.3426 3631TIP3 OH211135 3.753 0.906 1.908 0.0897 -0.0189 -0.0875 3631TIP3 H111136 3.811 0.982 1.908 -0.4765 0.4421 -1.6281 3631TIP3 H211137 3.702 0.914 1.827 -1.9630 -0.5472 1.0804 3632TIP3 OH211138 1.552 1.425 0.989 -0.2783 -0.5286 0.1153 3632TIP3 H111139 1.476 1.473 1.019 0.4354 0.7683 -0.0901 3632TIP3 H211140 1.546 1.427 0.893 0.6477 0.7017 0.0522 3633TIP3 OH211141 0.511 1.948 2.897 0.0249 0.1745 0.3804 3633TIP3 H111142 0.582 1.904 2.851 -0.3704 -0.8279 0.7212 3633TIP3 H211143 0.546 1.966 2.984 0.2726 0.7841 0.1635 3634TIP3 OH211144 1.534 0.861 3.897 0.5366 0.3539 -0.5248 3634TIP3 H111145 1.567 0.774 3.918 1.7017 0.4815 -1.6785 3634TIP3 H211146 1.470 0.880 3.966 1.3200 -0.8023 0.5651 3635TIP3 OH211147 0.193 2.172 1.017 0.1602 0.7361 -0.4746 3635TIP3 H111148 0.273 2.124 1.038 0.3103 1.2265 0.1049 3635TIP3 H211149 0.176 2.225 1.095 -0.7280 0.6410 -0.5887 3636TIP3 OH211150 1.316 2.263 3.661 -0.1789 -0.2310 0.0770 3636TIP3 H111151 1.340 2.227 3.746 0.1904 1.2280 0.6181 3636TIP3 H211152 1.360 2.348 3.657 -2.2376 0.8788 -0.4811 3637TIP3 OH211153 2.731 4.193 0.042 0.4349 0.3981 0.1041 3637TIP3 H111154 2.693 4.260 4.822 -1.1708 -0.1511 0.4800 3637TIP3 H211155 2.826 4.198 0.025 0.1762 1.4909 -1.2201 3638TIP3 OH211156 4.377 0.333 4.242 0.5236 -0.2125 -0.5953 3638TIP3 H111157 4.399 0.241 4.233 1.4623 -0.0053 -0.5000 3638TIP3 H211158 4.293 0.342 4.198 0.6157 -1.0330 -0.9519 3639TIP3 OH211159 0.075 1.468 0.255 0.0418 -0.1549 0.2313 3639TIP3 H111160 4.822 1.466 0.284 0.1529 -2.5935 0.6582 3639TIP3 H211161 0.072 1.446 0.162 0.1248 1.3351 -0.1474 3640TIP3 OH211162 1.243 4.491 2.914 -0.2775 -0.2475 0.1918 3640TIP3 H111163 1.294 4.488 2.994 1.1649 -1.4591 -0.7207 3640TIP3 H211164 1.291 4.437 2.852 -1.9578 -0.3124 -1.1580 3641TIP3 OH211165 0.811 1.658 2.380 -0.1160 0.0534 0.2889 3641TIP3 H111166 0.882 1.723 2.384 0.4980 -0.6307 0.7288 3641TIP3 H211167 0.854 1.575 2.397 -0.8783 -0.4966 -0.3889 3642TIP3 OH211168 2.784 0.268 3.740 -0.3743 -0.3195 0.6576 3642TIP3 H111169 2.808 0.337 3.801 -0.0001 -0.8808 1.1505 3642TIP3 H211170 2.717 0.217 3.786 -1.4766 0.3558 -0.1307 3643TIP3 OH211171 0.867 3.823 1.887 0.0219 0.7728 -0.7089 3643TIP3 H111172 0.904 3.870 1.812 -1.2811 0.6524 -1.4484 3643TIP3 H211173 0.890 3.732 1.871 -1.3057 0.5744 -1.6363 3644TIP3 OH211174 2.569 0.474 2.669 0.3189 0.5552 -0.3883 3644TIP3 H111175 2.630 0.548 2.664 0.0849 0.7281 -0.6741 3644TIP3 H211176 2.508 0.488 2.597 1.4744 -0.9917 -1.7556 3645TIP3 OH211177 0.889 4.688 2.634 -0.5735 0.4751 -0.4275 3645TIP3 H111178 0.835 4.763 2.657 0.8278 0.6810 2.6987 3645TIP3 H211179 0.900 4.640 2.716 2.2939 -0.6171 -1.3209 3646TIP3 OH211180 2.649 4.421 3.277 0.1967 0.8031 0.5792 3646TIP3 H111181 2.641 4.438 3.183 -1.0635 1.9146 0.8526 3646TIP3 H211182 2.656 4.507 3.317 -0.7868 0.4472 1.6073 3647TIP3 OH211183 3.013 0.030 4.267 -0.3936 0.3823 0.2924 3647TIP3 H111184 2.969 0.114 4.279 1.0291 1.0163 1.3948 3647TIP3 H211185 2.992 0.004 4.178 0.3613 2.6655 -0.6222 3648TIP3 OH211186 0.387 0.676 2.985 -0.1143 0.6208 0.1156 3648TIP3 H111187 0.449 0.741 2.951 2.4238 -1.0812 1.1726 3648TIP3 H211188 0.408 0.595 2.938 -2.1836 0.1659 -0.1130 3649TIP3 OH211189 0.954 2.552 4.539 0.2122 0.0251 -0.4974 3649TIP3 H111190 0.870 2.598 4.546 -0.2236 -0.9998 2.1046 3649TIP3 H211191 0.932 2.467 4.501 -0.1460 -0.6319 1.1117 3650TIP3 OH211192 2.670 4.693 4.686 -0.2204 -0.2418 -0.2622 3650TIP3 H111193 2.638 4.782 4.673 -1.4133 -0.1918 2.3094 3650TIP3 H211194 2.591 4.638 4.676 -0.7179 -0.4100 3.2102 3651TIP3 OH211195 1.475 2.952 0.367 0.9229 -0.6412 -0.2391 3651TIP3 H111196 1.456 3.042 0.393 -2.2343 -1.5321 1.0556 3651TIP3 H211197 1.515 2.912 0.444 -0.2132 -0.9869 0.2001 3652TIP3 OH211198 1.834 3.087 0.028 -0.1422 0.2017 -0.3063 3652TIP3 H111199 1.841 3.179 0.003 0.9018 0.9712 2.3892 3652TIP3 H211200 1.851 3.087 0.122 -1.4793 -2.6152 0.0378 3653TIP3 OH211201 1.110 3.863 1.077 0.0128 -0.1235 -0.1517 3653TIP3 H111202 1.066 3.780 1.057 -2.1429 0.6052 1.2476 3653TIP3 H211203 1.047 3.912 1.129 2.4394 1.1112 1.8351 3654TIP3 OH211204 3.689 0.340 3.488 0.2303 -0.6636 0.2173 3654TIP3 H111205 3.637 0.290 3.551 -0.9122 -0.8593 -0.8321 3654TIP3 H211206 3.647 0.324 3.404 -0.8324 2.7805 -0.0948 3655TIP3 OH211207 2.461 3.073 2.256 -0.4879 0.0795 0.5711 3655TIP3 H111208 2.487 3.159 2.287 -0.9595 -0.5901 3.0043 3655TIP3 H211209 2.457 3.082 2.161 1.4776 2.1547 0.6139 3656TIP3 OH211210 0.587 4.415 2.963 0.7088 -0.4694 0.5792 3656TIP3 H111211 0.526 4.429 2.890 -0.6951 -2.0894 1.3780 3656TIP3 H211212 0.654 4.483 2.951 0.2327 -0.3159 -1.8818 3657TIP3 OH211213 2.883 1.581 0.637 -0.2276 -0.4205 -0.1692 3657TIP3 H111214 2.804 1.635 0.629 -1.3702 -2.0392 -0.1966 3657TIP3 H211215 2.945 1.619 0.574 -0.8183 1.1126 0.1345 3658TIP3 OH211216 2.291 3.756 1.095 -0.2654 0.3318 -0.3812 3658TIP3 H111217 2.199 3.779 1.082 -0.8853 -1.8381 -0.2505 3658TIP3 H211218 2.339 3.833 1.067 -2.0748 1.0066 -1.8414 3659TIP3 OH211219 2.080 3.132 1.496 -0.8685 -0.7533 -0.1338 3659TIP3 H111220 2.140 3.066 1.529 -0.5509 0.2165 1.3482 3659TIP3 H211221 2.116 3.215 1.528 -0.7849 0.2637 -2.6270 3660TIP3 OH211222 4.004 2.615 2.984 0.0499 0.4774 0.4168 3660TIP3 H111223 4.047 2.554 3.044 0.0231 -0.3157 -0.3466 3660TIP3 H211224 3.913 2.585 2.982 0.5934 -1.3754 -2.1911 3661TIP3 OH211225 3.377 3.633 4.637 0.0586 -0.3210 0.3213 3661TIP3 H111226 3.301 3.682 4.605 -0.7846 -1.7715 -0.0492 3661TIP3 H211227 3.410 3.683 4.710 -0.6753 0.8480 -0.1218 3662TIP3 OH211228 1.726 3.741 4.386 -0.2585 0.2018 -0.5832 3662TIP3 H111229 1.819 3.721 4.382 -0.0784 1.1814 -2.2837 3662TIP3 H211230 1.708 3.752 4.480 1.8022 2.0503 -0.3103 3663TIP3 OH211231 1.733 0.051 3.245 -0.0496 -0.3109 0.0570 3663TIP3 H111232 1.692 4.810 3.212 -0.5492 -0.4089 0.9158 3663TIP3 H211233 1.772 0.091 3.167 -0.4302 -1.0108 -0.5027 3664TIP3 OH211234 2.578 2.034 1.619 0.4163 -0.1283 0.3619 3664TIP3 H111235 2.580 2.032 1.715 -0.2504 0.8792 0.4085 3664TIP3 H211236 2.664 2.066 1.594 0.3274 0.3606 0.6624 3665TIP3 OH211237 4.604 2.730 0.190 0.5706 -0.6209 -0.3363 3665TIP3 H111238 4.576 2.664 0.126 -0.4374 0.7245 -1.3321 3665TIP3 H211239 4.675 2.777 0.147 0.1976 -0.0104 -0.3053 3666TIP3 OH211240 3.386 3.367 1.873 0.2253 0.1781 -0.0526 3666TIP3 H111241 3.336 3.402 1.947 2.0774 -0.0594 1.3730 3666TIP3 H211242 3.460 3.427 1.864 1.2818 -1.1050 -0.1769 3667TIP3 OH211243 1.815 1.466 1.681 0.3222 0.2358 0.4590 3667TIP3 H111244 1.721 1.471 1.702 0.7567 0.8028 2.4605 3667TIP3 H211245 1.848 1.554 1.696 0.9015 0.5000 -1.9778 3668TIP3 OH211246 4.342 4.395 3.883 -0.3870 0.0619 -0.4665 3668TIP3 H111247 4.346 4.488 3.864 1.2394 0.1230 0.0317 3668TIP3 H211248 4.250 4.378 3.905 -0.2449 2.0620 2.0314 3669TIP3 OH211249 1.177 1.050 1.349 -0.0503 0.0293 0.5649 3669TIP3 H111250 1.235 0.976 1.332 0.4915 0.5898 -0.1120 3669TIP3 H211251 1.235 1.118 1.384 -0.1958 0.7391 -0.5208 3670TIP3 OH211252 1.238 1.821 4.695 -0.9871 -0.4523 0.4537 3670TIP3 H111253 1.318 1.821 4.747 -2.3435 -0.6144 2.6463 3670TIP3 H211254 1.247 1.744 4.638 0.0087 -1.0242 1.3377 3671TIP3 OH211255 4.498 4.688 0.700 0.0322 -0.3542 -0.0474 3671TIP3 H111256 4.496 4.733 0.615 -0.8879 -1.5035 -0.6732 3671TIP3 H211257 4.573 4.628 0.693 1.3325 1.1066 0.8303 3672TIP3 OH211258 0.977 4.507 2.862 -0.6877 -0.2162 -0.1448 3672TIP3 H111259 1.067 4.526 2.889 -0.6408 -0.6852 0.0237 3672TIP3 H211260 0.987 4.459 2.780 -0.8145 0.6602 -0.6920 3673TIP3 OH211261 1.427 4.704 4.583 -0.0296 0.0627 0.2149 3673TIP3 H111262 1.508 4.710 4.532 -0.6915 -0.3436 -0.8901 3673TIP3 H211263 1.413 4.794 4.614 0.3980 0.3102 -0.2795 3674TIP3 OH211264 4.576 2.477 2.488 -0.0440 0.4331 -0.0096 3674TIP3 H111265 4.656 2.495 2.438 1.6758 0.4749 2.5872 3674TIP3 H211266 4.523 2.556 2.478 0.2107 0.4173 -1.7424 3675TIP3 OH211267 0.617 4.632 2.324 0.1895 -0.8027 0.2647 3675TIP3 H111268 0.659 4.645 2.239 -2.3043 -2.8065 -1.4120 3675TIP3 H211269 0.537 4.685 2.319 1.1891 1.1202 2.4856 3676TIP3 OH211270 4.471 4.370 1.025 0.3497 -0.2581 0.5268 3676TIP3 H111271 4.504 4.283 1.047 2.4535 0.3795 0.0652 3676TIP3 H211272 4.411 4.391 1.097 1.5150 -1.1880 1.8261 3677TIP3 OH211273 2.517 3.622 3.128 0.2637 0.4450 0.0483 3677TIP3 H111274 2.544 3.532 3.106 -0.6160 0.7693 -2.8624 3677TIP3 H211275 2.517 3.668 3.044 0.6418 3.1967 1.4488 3678TIP3 OH211276 3.567 4.327 3.067 0.0818 0.1085 0.4379 3678TIP3 H111277 3.491 4.322 3.125 0.9253 -1.2597 1.5023 3678TIP3 H211278 3.609 4.410 3.090 -0.6060 0.4495 0.4703 3679TIP3 OH211279 3.769 2.581 3.929 0.5195 -0.2231 -0.1214 3679TIP3 H111280 3.817 2.649 3.882 -0.5263 1.1471 0.7175 3679TIP3 H211281 3.692 2.564 3.876 -0.8646 1.6066 1.1886 3680TIP3 OH211282 0.624 2.674 1.027 0.2460 0.1354 0.2851 3680TIP3 H111283 0.531 2.692 1.041 0.3458 0.1886 0.9031 3680TIP3 H211284 0.626 2.589 0.984 -0.0355 -0.4588 1.4196 3681TIP3 OH211285 2.038 0.916 1.225 -0.1049 -0.0928 -0.7514 3681TIP3 H111286 2.110 0.868 1.266 0.1276 0.3613 -0.6342 3681TIP3 H211287 2.077 0.958 1.148 -0.4672 -0.6669 -1.2608 3682TIP3 OH211288 2.830 4.786 0.160 -0.3696 -0.3532 -0.3581 3682TIP3 H111289 2.866 4.711 0.207 -1.7348 0.0539 1.4379 3682TIP3 H211290 2.774 4.748 0.092 0.1899 -0.9427 -0.4989 3683TIP3 OH211291 3.169 2.853 2.998 0.6083 0.0085 -0.3429 3683TIP3 H111292 3.221 2.920 3.042 0.8173 -0.7829 0.6295 3683TIP3 H211293 3.220 2.830 2.920 0.9115 0.4095 -0.2664 3684TIP3 OH211294 0.532 1.350 3.497 -0.1376 -0.3828 -0.2399 3684TIP3 H111295 0.522 1.268 3.450 -2.1555 -1.1639 1.3580 3684TIP3 H211296 0.490 1.415 3.441 0.0544 -0.7441 -0.8077 3685TIP3 OH211297 4.823 2.578 1.217 0.4642 0.2607 -0.4294 3685TIP3 H111298 4.745 2.631 1.206 0.3434 0.1092 -0.3163 3685TIP3 H211299 0.044 2.607 1.149 -0.0406 -0.2568 -1.1067 3686TIP3 OH211300 3.197 1.222 3.087 0.5262 -0.5115 0.3315 3686TIP3 H111301 3.148 1.141 3.074 -1.9705 0.7864 0.9284 3686TIP3 H211302 3.282 1.206 3.046 0.0501 -3.3133 0.2404 3687TIP3 OH211303 4.183 0.413 4.464 -0.3411 0.1104 0.0355 3687TIP3 H111304 4.217 0.444 4.548 -1.8857 0.4381 0.5665 3687TIP3 H211305 4.230 0.331 4.449 1.3239 0.9866 0.2738 3688TIP3 OH211306 4.594 0.728 3.431 0.0880 -0.3597 0.1223 3688TIP3 H111307 4.660 0.705 3.497 -0.0244 -0.6851 0.1254 3688TIP3 H211308 4.519 0.672 3.452 0.2706 -0.9173 -0.6519 3689TIP3 OH211309 1.642 3.104 3.682 -0.6815 0.0984 0.1636 3689TIP3 H111310 1.704 3.150 3.625 -1.1952 -0.4688 -0.8950 3689TIP3 H211311 1.689 3.094 3.765 0.3213 0.4346 -0.3402 3690TIP3 OH211312 4.668 1.886 3.860 0.4381 -0.2179 0.4727 3690TIP3 H111313 4.609 1.959 3.844 1.5115 0.3164 -1.3592 3690TIP3 H211314 4.628 1.813 3.813 1.8976 0.5193 -2.0913 3691TIP3 OH211315 3.321 2.560 1.250 -0.6506 0.0434 0.3324 3691TIP3 H111316 3.302 2.570 1.343 -0.2935 1.9309 0.2422 3691TIP3 H211317 3.404 2.512 1.247 -0.4436 0.3529 1.0042 3692TIP3 OH211318 4.604 3.234 0.658 0.3000 0.9530 -0.6560 3692TIP3 H111319 4.556 3.173 0.714 0.7743 0.5097 -0.7242 3692TIP3 H211320 4.621 3.310 0.714 -2.2624 2.0427 -1.2023 3693TIP3 OH211321 2.479 4.004 2.086 -0.3948 -0.6359 -0.3766 3693TIP3 H111322 2.423 4.067 2.131 1.5614 1.3955 -0.6149 3693TIP3 H211323 2.533 4.057 2.028 1.1057 -2.5899 -0.8837 3694TIP3 OH211324 2.098 0.613 1.059 0.0014 0.4103 -0.1314 3694TIP3 H111325 2.160 0.580 0.995 -0.0009 0.4248 -0.1413 3694TIP3 H211326 2.152 0.649 1.129 0.0115 1.5261 -0.6994 3695TIP3 OH211327 3.517 3.589 0.612 -0.2867 0.3604 -0.2362 3695TIP3 H111328 3.453 3.536 0.564 -0.0513 -0.1133 -0.0394 3695TIP3 H211329 3.588 3.528 0.632 -0.8052 0.2867 1.5622 3696TIP3 OH211330 0.035 3.692 4.770 -0.2913 -0.1707 0.0461 3696TIP3 H111331 0.029 3.787 4.781 -0.5534 -0.2497 0.6397 3696TIP3 H211332 4.814 3.672 4.698 0.3370 0.1987 -0.5824 3697TIP3 OH211333 4.690 3.955 2.714 0.1518 -0.2383 -0.1109 3697TIP3 H111334 4.741 3.874 2.718 0.7093 0.1630 1.3986 3697TIP3 H211335 4.755 4.024 2.720 -0.4403 0.3045 0.1033 3698TIP3 OH211336 3.122 2.257 1.765 -0.5750 -0.3261 -0.3262 3698TIP3 H111337 3.094 2.348 1.765 -1.0008 -0.4165 -2.0174 3698TIP3 H211338 3.136 2.236 1.672 0.4313 -1.7073 0.0898 3699TIP3 OH211339 3.341 2.676 3.598 -0.4305 -0.4241 0.6835 3699TIP3 H111340 3.264 2.627 3.571 -0.9063 -0.7337 2.4861 3699TIP3 H211341 3.385 2.698 3.516 -2.1407 -0.6910 -0.3556 3700TIP3 OH211342 1.661 3.193 2.687 0.1322 0.3825 0.1704 3700TIP3 H111343 1.705 3.270 2.651 0.7769 -0.0195 0.0795 3700TIP3 H211344 1.674 3.200 2.782 -2.3875 1.9467 0.4784 3701TIP3 OH211345 0.600 1.218 2.130 0.5252 -0.8557 0.3723 3701TIP3 H111346 0.572 1.171 2.209 0.5211 -0.7634 0.4262 3701TIP3 H211347 0.526 1.210 2.070 -0.1351 0.4474 0.9629 3702TIP3 OH211348 4.381 3.844 4.171 -0.6659 0.3640 0.1282 3702TIP3 H111349 4.460 3.791 4.166 0.2675 1.7096 -0.0792 3702TIP3 H211350 4.396 3.904 4.244 -3.1354 -1.7804 2.6661 3703TIP3 OH211351 3.056 3.815 3.818 -0.0328 -0.2533 0.3491 3703TIP3 H111352 3.062 3.879 3.889 0.2919 -1.7346 1.7142 3703TIP3 H211353 3.134 3.831 3.765 -0.3660 0.9894 0.2059 3704TIP3 OH211354 1.902 3.190 0.985 -0.0613 0.1107 -0.0506 3704TIP3 H111355 1.974 3.145 0.942 -1.8610 -3.3628 0.1549 3704TIP3 H211356 1.853 3.232 0.915 -0.4795 -1.7197 -0.9260 3705TIP3 OH211357 1.777 0.656 2.133 -0.3917 0.0551 0.0589 3705TIP3 H111358 1.786 0.739 2.086 0.0369 0.9400 1.6356 3705TIP3 H211359 1.859 0.645 2.179 -0.0055 -1.8449 -0.9647 3706TIP3 OH211360 4.398 0.085 0.808 0.2595 0.2592 -0.4841 3706TIP3 H111361 4.330 0.049 0.865 1.9741 1.1501 2.3023 3706TIP3 H211362 4.442 0.007 0.772 0.3296 -0.4114 0.9653 3707TIP3 OH211363 4.394 0.777 4.691 0.2708 -1.1601 -0.2141 3707TIP3 H111364 4.372 0.712 4.757 1.3541 -0.9118 0.4177 3707TIP3 H211365 4.319 0.836 4.689 1.7646 1.2445 3.8198 3708TIP3 OH211366 4.181 3.040 3.897 -0.0303 0.8882 -0.0140 3708TIP3 H111367 4.087 3.049 3.883 0.1396 0.3045 -1.7344 3708TIP3 H211368 4.189 2.964 3.955 -0.6369 1.5090 0.9180 3709TIP3 OH211369 1.170 2.491 3.106 -0.1619 -0.3214 -0.4240 3709TIP3 H111370 1.199 2.559 3.167 -2.5718 -0.1646 0.6536 3709TIP3 H211371 1.218 2.413 3.132 0.6370 0.3300 0.0858 3710TIP3 OH211372 1.324 2.449 4.395 0.5119 0.5130 0.7556 3710TIP3 H111373 1.365 2.424 4.478 1.5446 -2.1904 -0.4534 3710TIP3 H211374 1.251 2.388 4.386 -0.3213 1.5669 0.2017 3711TIP3 OH211375 0.062 2.076 2.225 -0.8170 0.3504 0.0981 3711TIP3 H111376 0.101 2.128 2.296 -1.1104 1.1543 -0.3131 3711TIP3 H211377 4.811 2.060 2.255 -1.2791 1.6110 -0.5436 3712TIP3 OH211378 3.034 4.053 1.227 -0.3190 0.0480 0.0369 3712TIP3 H111379 3.025 4.143 1.196 -0.3998 0.7827 2.0102 3712TIP3 H211380 2.962 4.043 1.290 0.0525 -1.2059 0.2864 3713TIP3 OH211381 4.321 4.396 3.246 -0.0843 -0.7189 -0.4634 3713TIP3 H111382 4.333 4.473 3.190 0.2658 -1.2782 -1.1698 3713TIP3 H211383 4.360 4.324 3.197 0.0724 -1.2576 0.4257 3714TIP3 OH211384 3.741 2.873 0.869 -0.1122 -0.4485 0.3972 3714TIP3 H111385 3.741 2.779 0.885 -0.5571 -0.2391 1.7685 3714TIP3 H211386 3.675 2.886 0.801 -0.8533 -1.0249 0.9857 3715TIP3 OH211387 2.247 0.683 2.646 0.0591 0.2244 0.0960 3715TIP3 H111388 2.200 0.763 2.623 0.9731 0.5823 -0.5746 3715TIP3 H211389 2.197 0.613 2.606 1.1461 0.7616 -2.3655 3716TIP3 OH211390 2.079 3.573 3.040 -0.3046 -0.1089 0.1652 3716TIP3 H111391 2.047 3.508 3.103 0.0836 -0.4154 0.0501 3716TIP3 H211392 2.162 3.604 3.078 0.3208 -0.8554 -0.5580 3717TIP3 OH211393 1.511 4.001 1.259 0.2776 -0.2538 0.1800 3717TIP3 H111394 1.590 4.047 1.288 1.5747 -1.7628 -0.7705 3717TIP3 H211395 1.523 3.911 1.292 -0.9821 -0.5297 -0.0918 3718TIP3 OH211396 4.498 1.761 1.639 -0.0438 -0.1577 -0.1676 3718TIP3 H111397 4.497 1.679 1.688 -1.8060 -0.5127 -0.7072 3718TIP3 H211398 4.460 1.826 1.699 0.0153 -0.0611 -0.2334 3719TIP3 OH211399 2.353 1.693 1.439 -0.0002 0.0770 0.2414 3719TIP3 H111400 2.302 1.768 1.468 0.5683 0.4229 0.3673 3719TIP3 H211401 2.352 1.633 1.513 1.0581 0.7567 0.8401 3720TIP3 OH211402 0.756 4.162 3.823 0.2521 -0.2237 0.4366 3720TIP3 H111403 0.772 4.157 3.729 1.4679 2.1213 0.4587 3720TIP3 H211404 0.835 4.126 3.863 0.0401 -0.5463 0.5687 3721TIP3 OH211405 4.771 0.399 1.834 -0.2368 -0.2556 -0.7861 3721TIP3 H111406 0.018 0.356 1.842 -0.2522 -0.1296 0.1678 3721TIP3 H211407 4.721 0.343 1.775 -0.2650 -1.5828 0.4265 3722TIP3 OH211408 0.881 1.144 2.118 -0.1816 0.1262 0.0840 3722TIP3 H111409 0.935 1.208 2.072 -0.7586 0.6686 0.1396 3722TIP3 H211410 0.792 1.182 2.115 -0.2336 0.1964 1.6557 3723TIP3 OH211411 0.666 2.207 0.760 -0.4618 -0.7881 -0.4133 3723TIP3 H111412 0.753 2.215 0.722 -0.3015 -0.4819 0.0079 3723TIP3 H211413 0.607 2.204 0.685 -0.3213 1.7691 -0.7256 3724TIP3 OH211414 2.333 4.542 0.489 0.5556 0.9396 -0.7327 3724TIP3 H111415 2.253 4.539 0.437 -1.4386 0.0129 2.1420 3724TIP3 H211416 2.314 4.490 0.566 3.9644 0.7295 0.1453 3725TIP3 OH211417 0.609 0.976 0.380 0.0767 0.1046 0.8761 3725TIP3 H111418 0.582 1.033 0.452 -0.6115 0.7469 0.1402 3725TIP3 H211419 0.545 0.993 0.311 1.7291 0.8911 -0.5608 3726TIP3 OH211420 3.978 1.610 3.769 0.2618 -0.1053 -0.1128 3726TIP3 H111421 3.944 1.535 3.720 -0.6773 -0.2109 0.6768 3726TIP3 H211422 3.901 1.651 3.807 1.0173 -0.7172 2.2391 3727TIP3 OH211423 1.001 2.342 2.909 -0.3971 -0.1031 0.4606 3727TIP3 H111424 1.088 2.358 2.944 0.7735 0.5167 -2.4993 3727TIP3 H211425 1.006 2.256 2.867 -0.5563 0.7381 -1.3959 3728TIP3 OH211426 4.721 2.052 2.931 0.0744 0.2961 -0.0067 3728TIP3 H111427 4.725 2.122 2.997 -0.2938 -1.1471 1.6302 3728TIP3 H211428 4.630 2.022 2.933 0.2696 -0.3533 -0.5205 3729TIP3 OH211429 3.244 0.044 4.408 0.0005 0.0167 -0.2925 3729TIP3 H111430 3.311 4.820 4.379 0.2772 1.2116 -2.4327 3729TIP3 H211431 3.172 0.033 4.346 -1.2982 -0.3550 1.2218 3730TIP3 OH211432 1.049 0.714 2.972 -0.2671 0.1555 -0.1195 3730TIP3 H111433 1.122 0.697 2.912 -0.1071 -1.0015 0.3814 3730TIP3 H211434 0.978 0.743 2.914 -0.3737 -1.7362 -1.0078 3731TIP3 OH211435 1.758 4.838 4.173 0.0457 -0.1708 0.2165 3731TIP3 H111436 1.757 0.094 4.188 2.1641 -0.3181 1.6557 3731TIP3 H211437 1.758 4.829 4.078 -0.1209 1.2702 0.0574 3732TIP3 OH211438 1.675 4.709 1.735 0.1682 0.1523 0.1487 3732TIP3 H111439 1.699 4.706 1.828 1.4378 -1.3804 -0.1765 3732TIP3 H211440 1.580 4.699 1.734 0.2557 -1.0577 1.2539 3733TIP3 OH211441 1.803 1.578 3.948 0.0865 -0.0186 -0.0749 3733TIP3 H111442 1.839 1.550 3.864 -1.1534 -2.3142 0.0894 3733TIP3 H211443 1.866 1.547 4.013 0.1352 0.1566 -0.0353 3734TIP3 OH211444 3.748 2.159 3.425 -0.4312 -0.2656 -0.1700 3734TIP3 H111445 3.831 2.144 3.470 -0.3399 -0.6298 -0.4509 3734TIP3 H211446 3.736 2.081 3.371 -0.7371 -0.0188 -0.4635 3735TIP3 OH211447 3.708 3.368 0.659 -0.0903 -0.6407 -0.2455 3735TIP3 H111448 3.752 3.438 0.706 -2.5279 2.8917 -2.7055 3735TIP3 H211449 3.759 3.358 0.578 -1.5187 0.7749 -1.3832 3736TIP3 OH211450 4.302 3.048 0.292 0.1067 -0.0567 0.2587 3736TIP3 H111451 4.291 3.060 0.197 -0.2795 2.6175 0.5647 3736TIP3 H211452 4.393 3.072 0.309 -1.1033 4.9480 1.1124 3737TIP3 OH211453 0.259 0.968 4.714 0.2480 0.4433 -0.3778 3737TIP3 H111454 0.305 1.038 4.761 0.3656 1.1392 -1.4943 3737TIP3 H211455 0.290 0.975 4.624 1.8453 -2.3589 -0.1697 3738TIP3 OH211456 2.593 0.606 3.156 -0.3118 0.2531 0.1543 3738TIP3 H111457 2.608 0.574 3.245 -0.9407 0.1380 0.2236 3738TIP3 H211458 2.612 0.531 3.100 1.2236 0.6438 0.0884 3739TIP3 OH211459 0.801 2.193 1.230 0.8899 0.0706 -0.4642 3739TIP3 H111460 0.863 2.221 1.298 0.4340 -2.1593 0.9873 3739TIP3 H211461 0.735 2.262 1.228 2.0512 1.2371 -0.2119 3740TIP3 OH211462 1.460 0.174 0.826 0.0287 -0.5736 -0.2734 3740TIP3 H111463 1.371 0.139 0.827 -0.7339 1.2433 1.1413 3740TIP3 H211464 1.482 0.182 0.733 -0.9502 -1.7888 -0.6297 3741TIP3 OH211465 2.431 3.285 3.771 -0.6608 -0.1206 0.2790 3741TIP3 H111466 2.422 3.217 3.838 -0.0810 -0.2151 0.2689 3741TIP3 H211467 2.508 3.335 3.798 -1.2737 0.7464 0.4682 3742TIP3 OH211468 3.842 1.505 1.638 0.4186 -0.1519 0.7741 3742TIP3 H111469 3.782 1.484 1.709 0.7966 1.7737 1.7277 3742TIP3 H211470 3.929 1.485 1.673 0.4759 -1.4174 -0.0256 3743TIP3 OH211471 1.428 4.433 3.097 -0.4304 -0.0896 -0.2667 3743TIP3 H111472 1.453 4.344 3.072 1.1035 -0.2003 1.4690 3743TIP3 H211473 1.510 4.481 3.101 -1.0939 1.0381 0.2496 3744TIP3 OH211474 1.902 1.138 2.491 0.1747 -0.3579 -0.0913 3744TIP3 H111475 1.881 1.188 2.570 -1.6535 0.0976 -0.8203 3744TIP3 H211476 1.992 1.163 2.469 1.2055 -1.3957 2.4789 3745TIP3 OH211477 3.078 2.670 2.468 -0.4865 0.0890 0.2295 3745TIP3 H111478 3.094 2.705 2.380 -3.7868 -0.1800 -0.6127 3745TIP3 H211479 3.131 2.590 2.473 0.8620 0.8659 -0.9124 3746TIP3 OH211480 1.705 1.998 0.235 0.9840 0.1565 0.3232 3746TIP3 H111481 1.733 2.084 0.266 0.7631 0.3007 0.1270 3746TIP3 H211482 1.669 2.015 0.148 0.6090 -0.0812 0.4312 3747TIP3 OH211483 3.775 3.959 2.130 -0.6631 0.8265 -0.4066 3747TIP3 H111484 3.699 3.955 2.187 -0.0165 0.7549 0.4616 3747TIP3 H211485 3.812 3.870 2.133 0.7029 1.3925 0.9337 3748TIP3 OH211486 0.912 0.738 2.596 0.0227 -0.2666 -0.3034 3748TIP3 H111487 0.978 0.807 2.593 -1.2001 0.9345 -0.8617 3748TIP3 H211488 0.961 0.659 2.620 1.6334 0.5791 -0.6224 3749TIP3 OH211489 4.308 3.048 1.601 -0.1935 0.2787 -1.1503 3749TIP3 H111490 4.365 3.057 1.677 -1.8710 0.3809 0.1594 3749TIP3 H211491 4.318 3.131 1.554 -1.2752 1.4405 0.5491 3750TIP3 OH211492 4.208 1.925 3.675 0.5515 0.3028 0.0703 3750TIP3 H111493 4.170 1.940 3.761 2.5933 -0.0812 1.0903 3750TIP3 H211494 4.202 1.830 3.662 2.0885 0.0749 0.7553 3751TIP3 OH211495 3.161 2.563 3.416 -0.5297 -0.1637 0.2188 3751TIP3 H111496 3.165 2.468 3.420 -2.0495 -0.2683 -0.1177 3751TIP3 H211497 3.165 2.584 3.323 -0.1896 0.1057 0.2913 3752TIP3 OH211498 3.545 3.702 3.978 0.2386 0.0696 -0.3009 3752TIP3 H111499 3.544 3.757 3.900 -0.4285 -1.2042 -1.2184 3752TIP3 H211500 3.609 3.744 4.036 -0.0805 1.6700 -1.0449 3753POT POT11501 1.710 1.546 4.365 0.1486 -0.0248 -0.1609 3754POT POT11502 2.546 4.250 4.115 0.3703 -0.1215 0.0971 3755POT POT11503 4.194 3.082 3.078 -0.1808 -0.1227 -0.1944 3756POT POT11504 1.015 0.610 3.897 0.1024 0.0361 0.1751 3757POT POT11505 1.091 2.448 0.282 -0.1916 0.0005 0.0330 3758POT POT11506 4.748 0.980 3.721 0.1880 -0.1899 0.0832 3759POT POT11507 3.479 3.844 1.730 -0.3041 0.0399 -0.3311 3760POT POT11508 0.386 1.967 1.493 0.3072 -0.2353 0.2583 3761POT POT11509 0.542 0.658 3.402 -0.1069 -0.1069 -0.2127 3762POT POT11510 1.615 3.252 3.221 -0.3769 -0.2331 -0.5119 3763CLA CLA11511 4.339 1.184 1.737 0.1027 0.1428 -0.5289 3764CLA CLA11512 3.752 0.180 3.020 -0.3023 -0.1471 0.4095 3765CLA CLA11513 3.862 4.747 1.022 0.2694 -0.3377 -0.4809 3766CLA CLA11514 1.455 4.079 3.113 -0.2650 -0.1006 -0.2937 3767CLA CLA11515 3.589 4.546 3.793 -0.2225 0.0443 0.2971 3768CLA CLA11516 4.746 1.970 4.727 0.0835 0.2130 -0.1815 3769CLA CLA11517 0.766 0.076 3.927 -0.0170 0.1642 0.1049 3770CLA CLA11518 1.654 0.305 4.224 -0.1706 -0.4697 0.3026 3771CLA CLA11519 2.928 0.754 3.864 0.1877 0.0154 -0.0661 3772CLA CLA11520 3.584 0.577 0.300 0.1121 0.2121 0.5219 3773CLA CLA11521 0.012 2.560 3.596 -0.3818 0.0236 -0.2930 4.83853 4.83853 4.83853