diff --git a/ensemble_md/data/CB7-10/complex/complex.gro b/ensemble_md/data/CB7-10/complex/complex.gro new file mode 100644 index 00000000..da0a3b00 --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/complex.gro @@ -0,0 +1,8292 @@ +Complex of CB7 and 10.acpype with solvent in water t= 2340.00000 step= 1170000 + 8289 + 1HOS O 1 3.431 1.926 2.515 + 1HOS C 2 3.345 1.911 2.429 + 1HOS N 3 3.343 1.972 2.304 + 1HOS C122 4 3.442 2.070 2.257 + 1HOS H 5 3.506 2.098 2.342 + 1HOS H121 6 3.399 2.162 2.215 + 1HOS N120 7 3.540 2.009 2.161 + 1HOS C119 8 3.659 1.948 2.185 + 1HOS O118 9 3.704 1.925 2.295 + 1HOS N117 10 3.721 1.922 2.066 + 1HOS C116 11 3.870 1.899 2.052 + 1HOS H115 12 3.924 1.915 2.147 + 1HOS H114 13 3.916 1.966 1.978 + 1HOS N113 14 3.911 1.766 2.007 + 1HOS C112 15 4.006 1.686 2.061 + 1HOS O111 16 4.037 1.694 2.178 + 1HOS N110 17 4.059 1.606 1.963 + 1HOS C109 18 4.163 1.502 1.970 + 1HOS H108 19 4.209 1.479 1.873 + 1HOS H107 20 4.243 1.532 2.039 + 1HOS N106 21 4.118 1.375 2.027 + 1HOS C105 22 4.096 1.350 2.163 + 1HOS O104 23 4.117 1.412 2.257 + 1HOS N103 24 4.053 1.223 2.171 + 1HOS C102 25 4.063 1.132 2.286 + 1HOS H101 26 4.123 1.174 2.368 + 1HOS H100 27 4.116 1.041 2.255 + 1HOS N99 28 3.933 1.095 2.331 + 1HOS C98 29 3.872 1.152 2.436 + 1HOS O97 30 3.904 1.258 2.485 + 1HOS N96 31 3.779 1.066 2.481 + 1HOS C95 32 3.715 1.074 2.617 + 1HOS H94 33 3.782 1.134 2.679 + 1HOS H93 34 3.715 0.969 2.649 + 1HOS N92 35 3.578 1.131 2.614 + 1HOS C91 36 3.542 1.249 2.665 + 1HOS O90 37 3.621 1.332 2.711 + 1HOS N89 38 3.408 1.260 2.663 + 1HOS C88 39 3.328 1.352 2.741 + 1HOS H87 40 3.245 1.294 2.783 + 1HOS H86 41 3.395 1.388 2.820 + 1HOS N85 42 3.260 1.454 2.663 + 1HOS C84 43 3.283 1.586 2.657 + 1HOS O83 44 3.379 1.637 2.710 + 1HOS N82 45 3.187 1.645 2.592 + 1HOS C81 46 3.180 1.791 2.574 + 1HOS H80 47 3.071 1.807 2.575 + 1HOS H79 48 3.243 1.826 2.658 + 1HOS N78 49 3.238 1.841 2.445 + 1HOS C77 50 3.139 1.850 2.336 + 1HOS H76 51 3.045 1.895 2.369 + 1HOS N75 52 3.116 1.732 2.248 + 1HOS C74 53 3.164 1.750 2.128 + 1HOS O73 54 3.139 1.669 2.036 + 1HOS N72 55 3.229 1.868 2.119 + 1HOS C71 56 3.218 1.944 2.241 + 1HOS H70 57 3.169 2.041 2.221 + 1HOS C69 58 3.275 1.931 1.994 + 1HOS H68 59 3.228 1.878 1.910 + 1HOS H67 60 3.244 2.037 2.000 + 1HOS N66 61 3.421 1.917 1.971 + 1HOS C65 62 3.515 2.022 2.017 + 1HOS H64 63 3.490 2.123 1.982 + 1HOS C63 64 3.643 1.966 1.951 + 1HOS H62 65 3.686 2.034 1.876 + 1HOS N61 66 3.595 1.849 1.874 + 1HOS C60 67 3.672 1.784 1.773 + 1HOS H59 68 3.723 1.865 1.719 + 1HOS H58 69 3.611 1.728 1.700 + 1HOS N57 70 3.771 1.691 1.830 + 1HOS C56 71 3.897 1.740 1.867 + 1HOS H55 72 3.935 1.828 1.813 + 1HOS C54 73 3.989 1.621 1.842 + 1HOS H53 74 4.049 1.640 1.751 + 1HOS N52 75 3.888 1.511 1.821 + 1HOS C51 76 3.928 1.372 1.772 + 1HOS H50 77 4.021 1.385 1.715 + 1HOS H49 78 3.850 1.347 1.698 + 1HOS N48 79 3.952 1.268 1.874 + 1HOS C47 80 4.083 1.256 1.940 + 1HOS H46 81 4.164 1.229 1.872 + 1HOS C45 82 4.050 1.151 2.050 + 1HOS H44 83 4.122 1.068 2.047 + 1HOS N43 84 3.913 1.112 2.017 + 1HOS C42 85 3.864 0.975 2.043 + 1HOS H41 86 3.951 0.908 2.044 + 1HOS H40 87 3.786 0.937 1.975 + 1HOS N39 88 3.796 0.979 2.170 + 1HOS C38 89 3.873 0.966 2.293 + 1HOS H37 90 3.948 0.887 2.285 + 1HOS C36 91 3.768 0.947 2.401 + 1HOS H35 92 3.781 0.860 2.468 + 1HOS N34 93 3.643 0.938 2.318 + 1HOS C33 94 3.518 0.906 2.375 + 1HOS H32 95 3.529 0.827 2.451 + 1HOS H31 96 3.450 0.865 2.298 + 1HOS N30 97 3.442 1.016 2.436 + 1HOS C29 98 3.463 1.047 2.575 + 1HOS H28 99 3.468 0.948 2.623 + 1HOS C27 100 3.347 1.134 2.610 + 1HOS H26 101 3.282 1.089 2.686 + 1HOS N25 102 3.281 1.151 2.479 + 1HOS C24 103 3.149 1.196 2.471 + 1HOS H23 104 3.100 1.164 2.564 + 1HOS H22 105 3.097 1.162 2.380 + 1HOS N21 106 3.155 1.338 2.469 + 1HOS C20 107 3.135 1.416 2.591 + 1HOS H19 108 3.080 1.356 2.666 + 1HOS C18 109 3.084 1.555 2.541 + 1HOS H17 110 2.983 1.585 2.573 + 1HOS N16 111 3.081 1.536 2.394 + 1HOS C15 112 3.020 1.629 2.297 + 1HOS H14 113 2.995 1.568 2.209 + 1HOS H13 114 2.939 1.671 2.358 + 1HOS C12 115 3.124 1.408 2.360 + 1HOS O11 116 3.129 1.361 2.248 + 1HOS C10 117 3.326 1.066 2.390 + 1HOS O9 118 3.275 1.036 2.289 + 1HOS C8 119 3.665 0.952 2.184 + 1HOS O7 120 3.574 0.952 2.106 + 1HOS C6 121 3.861 1.182 1.914 + 1HOS O5 122 3.754 1.164 1.860 + 1HOS C4 123 3.765 1.563 1.794 + 1HOS O3 124 3.661 1.506 1.759 + 1HOS C2 125 3.462 1.820 1.889 + 1HOS O1 126 3.399 1.736 1.834 + 2MOL C1 127 3.920 1.562 2.424 + 2MOL H1 128 3.995 1.569 2.344 + 2MOL H2 129 3.952 1.496 2.504 + 2MOL C2 130 3.678 1.519 2.444 + 2MOL H3 131 3.689 1.438 2.516 + 2MOL H4 132 3.586 1.511 2.386 + 2MOL C3 133 3.895 1.701 2.485 + 2MOL H5 134 3.983 1.738 2.539 + 2MOL H6 135 3.861 1.766 2.405 + 2MOL C4 136 3.649 1.656 2.516 + 2MOL H7 137 3.618 1.720 2.433 + 2MOL H8 138 3.571 1.651 2.592 + 2MOL C5 139 3.754 1.857 2.630 + 2MOL H9 140 3.718 1.921 2.549 + 2MOL H10 141 3.855 1.883 2.661 + 2MOL C6 142 3.662 1.879 2.748 + 2MOL H11 143 3.721 1.907 2.836 + 2MOL H12 144 3.592 1.797 2.763 + 2MOL N1 145 3.795 1.512 2.353 + 2MOL H13 146 3.782 1.563 2.264 + 2MOL H14 147 3.813 1.416 2.319 + 2MOL N2 148 3.775 1.717 2.585 + 2MOL H15 149 3.783 1.659 2.671 + 2MOL N3 150 3.578 2.001 2.735 + 2MOL H16 151 3.518 2.005 2.651 + 2MOL H17 152 3.641 2.083 2.726 + 2MOL H18 153 3.524 2.018 2.822 + 3SOL OW 154 0.339 0.559 1.316 + 3SOL HW1 155 0.265 0.500 1.298 + 3SOL HW2 156 0.417 0.505 1.301 + 4SOL OW 157 3.812 0.278 0.969 + 4SOL HW1 158 3.743 0.345 0.973 + 4SOL HW2 159 3.765 0.196 0.953 + 5SOL OW 160 3.485 4.268 1.224 + 5SOL HW1 161 3.567 4.298 1.185 + 5SOL HW2 162 3.510 4.190 1.274 + 6SOL OW 163 2.072 2.797 3.839 + 6SOL HW1 164 2.018 2.721 3.818 + 6SOL HW2 165 2.148 2.789 3.782 + 7SOL OW 166 0.683 0.477 0.550 + 7SOL HW1 167 0.639 0.560 0.570 + 7SOL HW2 168 0.651 0.453 0.463 + 8SOL OW 169 -0.016 1.771 1.365 + 8SOL HW1 170 0.025 1.767 1.451 + 8SOL HW2 171 0.047 1.730 1.306 + 9SOL OW 172 2.199 2.319 3.083 + 9SOL HW1 173 2.290 2.295 3.062 + 9SOL HW2 174 2.163 2.350 3.000 + 10SOL OW 175 2.188 1.488 0.902 + 10SOL HW1 176 2.223 1.399 0.896 + 10SOL HW2 177 2.112 1.479 0.961 + 11SOL OW 178 0.151 0.718 3.198 + 11SOL HW1 179 0.226 0.708 3.256 + 11SOL HW2 180 0.081 0.750 3.255 + 12SOL OW 181 3.087 4.012 1.754 + 12SOL HW1 182 3.080 4.016 1.849 + 12SOL HW2 183 3.041 4.089 1.722 + 13SOL OW 184 1.318 1.708 1.069 + 13SOL HW1 185 1.380 1.674 1.134 + 13SOL HW2 186 1.323 1.645 0.997 + 14SOL OW 187 0.876 4.001 1.676 + 14SOL HW1 188 0.878 3.912 1.643 + 14SOL HW2 189 0.783 4.025 1.674 + 15SOL OW 190 2.413 3.784 3.549 + 15SOL HW1 191 2.366 3.753 3.472 + 15SOL HW2 192 2.485 3.722 3.560 + 16SOL OW 193 2.526 1.994 2.037 + 16SOL HW1 194 2.468 2.012 2.111 + 16SOL HW2 195 2.582 1.923 2.067 + 17SOL OW 196 4.226 0.496 3.075 + 17SOL HW1 197 4.170 0.568 3.046 + 17SOL HW2 198 4.283 0.478 3.000 + 18SOL OW 199 2.214 2.759 0.397 + 18SOL HW1 200 2.153 2.831 0.379 + 18SOL HW2 201 2.257 2.785 0.478 + 19SOL OW 202 3.998 2.279 3.976 + 19SOL HW1 203 3.939 2.280 4.051 + 19SOL HW2 204 4.041 2.194 3.980 + 20SOL OW 205 0.382 2.336 1.936 + 20SOL HW1 206 0.308 2.286 1.902 + 20SOL HW2 207 0.371 2.424 1.900 + 21SOL OW 208 0.791 0.231 3.709 + 21SOL HW1 209 0.821 0.193 3.626 + 21SOL HW2 210 0.697 0.216 3.710 + 22SOL OW 211 2.661 1.972 1.579 + 22SOL HW1 212 2.574 1.950 1.545 + 22SOL HW2 213 2.667 1.924 1.662 + 23SOL OW 214 4.221 3.271 2.870 + 23SOL HW1 215 4.295 3.218 2.841 + 23SOL HW2 216 4.234 3.356 2.827 + 24SOL OW 217 3.904 2.914 3.551 + 24SOL HW1 218 3.984 2.866 3.570 + 24SOL HW2 219 3.930 3.006 3.553 + 25SOL OW 220 2.027 4.072 0.452 + 25SOL HW1 221 2.093 4.045 0.516 + 25SOL HW2 222 2.029 4.004 0.385 + 26SOL OW 223 3.443 1.300 2.208 + 26SOL HW1 224 3.423 1.250 2.129 + 26SOL HW2 225 3.362 1.349 2.226 + 27SOL OW 226 3.659 0.407 0.584 + 27SOL HW1 227 3.703 0.323 0.576 + 27SOL HW2 228 3.597 0.409 0.510 + 28SOL OW 229 3.397 2.374 1.928 + 28SOL HW1 230 3.397 2.299 1.868 + 28SOL HW2 231 3.348 2.442 1.881 + 29SOL OW 232 0.182 0.257 2.231 + 29SOL HW1 233 0.156 0.328 2.289 + 29SOL HW2 234 0.160 0.177 2.279 + 30SOL OW 235 2.734 3.111 2.782 + 30SOL HW1 236 2.692 3.094 2.698 + 30SOL HW2 237 2.685 3.185 2.819 + 31SOL OW 238 0.308 1.845 3.942 + 31SOL HW1 239 0.375 1.884 3.997 + 31SOL HW2 240 0.337 1.755 3.929 + 32SOL OW 241 0.610 0.071 3.964 + 32SOL HW1 242 0.622 -0.009 4.015 + 32SOL HW2 243 0.532 0.055 3.911 + 33SOL OW 244 4.273 1.955 0.298 + 33SOL HW1 245 4.262 2.030 0.356 + 33SOL HW2 246 4.269 1.991 0.209 + 34SOL OW 247 3.886 1.778 0.418 + 34SOL HW1 248 3.813 1.722 0.394 + 34SOL HW2 249 3.890 1.843 0.347 + 35SOL OW 250 1.066 3.440 1.261 + 35SOL HW1 251 1.160 3.452 1.244 + 35SOL HW2 252 1.047 3.501 1.332 + 36SOL OW 253 3.972 1.404 3.714 + 36SOL HW1 254 3.934 1.399 3.802 + 36SOL HW2 255 3.937 1.327 3.669 + 37SOL OW 256 3.072 0.977 0.434 + 37SOL HW1 257 3.162 0.954 0.455 + 37SOL HW2 258 3.055 1.056 0.485 + 38SOL OW 259 2.602 3.656 2.537 + 38SOL HW1 260 2.668 3.658 2.606 + 38SOL HW2 261 2.602 3.745 2.502 + 39SOL OW 262 3.443 4.183 4.139 + 39SOL HW1 263 3.506 4.242 4.181 + 39SOL HW2 264 3.420 4.120 4.207 + 40SOL OW 265 0.803 1.565 3.327 + 40SOL HW1 266 0.863 1.499 3.361 + 40SOL HW2 267 0.847 1.599 3.248 + 41SOL OW 268 2.512 2.178 1.357 + 41SOL HW1 269 2.471 2.141 1.436 + 41SOL HW2 270 2.600 2.141 1.357 + 42SOL OW 271 3.034 0.924 1.170 + 42SOL HW1 272 3.045 0.999 1.228 + 42SOL HW2 273 2.963 0.873 1.210 + 43SOL OW 274 2.477 2.288 3.075 + 43SOL HW1 275 2.488 2.375 3.035 + 43SOL HW2 276 2.560 2.270 3.118 + 44SOL OW 277 1.628 3.340 2.414 + 44SOL HW1 278 1.625 3.269 2.350 + 44SOL HW2 279 1.537 3.364 2.428 + 45SOL OW 280 4.046 0.827 4.055 + 45SOL HW1 281 4.125 0.874 4.027 + 45SOL HW2 282 4.002 0.888 4.114 + 46SOL OW 283 3.277 2.629 3.195 + 46SOL HW1 284 3.190 2.654 3.165 + 46SOL HW2 285 3.325 2.712 3.203 + 47SOL OW 286 1.456 2.078 0.976 + 47SOL HW1 287 1.366 2.068 0.944 + 47SOL HW2 288 1.459 2.028 1.057 + 48SOL OW 289 4.125 0.151 0.373 + 48SOL HW1 290 4.209 0.175 0.412 + 48SOL HW2 291 4.118 0.056 0.387 + 49SOL OW 292 1.245 0.042 1.895 + 49SOL HW1 293 1.231 0.019 1.803 + 49SOL HW2 294 1.340 0.049 1.903 + 50SOL OW 295 1.694 2.138 3.588 + 50SOL HW1 296 1.695 2.232 3.607 + 50SOL HW2 297 1.601 2.115 3.586 + 51SOL OW 298 0.822 3.081 0.649 + 51SOL HW1 299 0.770 3.159 0.631 + 51SOL HW2 300 0.873 3.103 0.727 + 52SOL OW 301 2.403 1.062 4.317 + 52SOL HW1 302 2.469 0.993 4.306 + 52SOL HW2 303 2.407 1.112 4.236 + 53SOL OW 304 4.222 1.152 3.324 + 53SOL HW1 305 4.247 1.073 3.275 + 53SOL HW2 306 4.178 1.207 3.259 + 54SOL OW 307 4.183 0.464 2.289 + 54SOL HW1 308 4.202 0.530 2.223 + 54SOL HW2 309 4.093 0.482 2.316 + 55SOL OW 310 4.043 0.801 1.776 + 55SOL HW1 311 4.042 0.889 1.738 + 55SOL HW2 312 4.134 0.786 1.801 + 56SOL OW 313 2.225 0.255 0.021 + 56SOL HW1 314 2.279 0.207 -0.042 + 56SOL HW2 315 2.214 0.194 0.094 + 57SOL OW 316 1.099 2.783 1.661 + 57SOL HW1 317 1.143 2.707 1.623 + 57SOL HW2 318 1.167 2.825 1.714 + 58SOL OW 319 3.255 3.088 0.630 + 58SOL HW1 320 3.299 3.173 0.622 + 58SOL HW2 321 3.317 3.034 0.678 + 59SOL OW 322 3.475 3.006 0.790 + 59SOL HW1 323 3.455 2.915 0.811 + 59SOL HW2 324 3.449 3.055 0.869 + 60SOL OW 325 0.536 2.189 3.999 + 60SOL HW1 326 0.521 2.188 3.904 + 60SOL HW2 327 0.535 2.096 4.024 + 61SOL OW 328 2.589 4.079 1.741 + 61SOL HW1 329 2.550 4.166 1.741 + 61SOL HW2 330 2.669 4.089 1.689 + 62SOL OW 331 3.569 2.464 0.033 + 62SOL HW1 332 3.611 2.490 0.115 + 62SOL HW2 333 3.641 2.440 -0.025 + 63SOL OW 334 3.309 4.006 3.607 + 63SOL HW1 335 3.267 4.086 3.577 + 63SOL HW2 336 3.361 4.032 3.683 + 64SOL OW 337 2.626 0.953 3.013 + 64SOL HW1 338 2.653 1.016 3.080 + 64SOL HW2 339 2.544 0.989 2.979 + 65SOL OW 340 2.401 0.709 2.865 + 65SOL HW1 341 2.365 0.755 2.940 + 65SOL HW2 342 2.326 0.693 2.808 + 66SOL OW 343 0.334 1.292 1.092 + 66SOL HW1 344 0.274 1.291 1.018 + 66SOL HW2 345 0.379 1.376 1.086 + 67SOL OW 346 3.570 3.148 2.241 + 67SOL HW1 347 3.493 3.162 2.296 + 67SOL HW2 348 3.585 3.053 2.245 + 68SOL OW 349 2.318 2.282 0.225 + 68SOL HW1 350 2.291 2.291 0.316 + 68SOL HW2 351 2.238 2.258 0.178 + 69SOL OW 352 3.844 3.514 1.850 + 69SOL HW1 353 3.880 3.601 1.834 + 69SOL HW2 354 3.860 3.467 1.769 + 70SOL OW 355 0.123 0.982 0.442 + 70SOL HW1 356 0.105 0.888 0.438 + 70SOL HW2 357 0.149 0.997 0.533 + 71SOL OW 358 0.307 2.519 3.451 + 71SOL HW1 359 0.319 2.555 3.364 + 71SOL HW2 360 0.216 2.539 3.474 + 72SOL OW 361 1.305 4.219 0.323 + 72SOL HW1 362 1.377 4.241 0.264 + 72SOL HW2 363 1.346 4.215 0.409 + 73SOL OW 364 1.984 1.697 0.217 + 73SOL HW1 365 2.030 1.740 0.289 + 73SOL HW2 366 1.935 1.626 0.259 + 74SOL OW 367 3.340 2.841 2.348 + 74SOL HW1 368 3.274 2.772 2.355 + 74SOL HW2 369 3.360 2.845 2.254 + 75SOL OW 370 3.110 2.892 1.129 + 75SOL HW1 371 3.198 2.860 1.110 + 75SOL HW2 372 3.052 2.822 1.098 + 76SOL OW 373 0.130 2.130 0.015 + 76SOL HW1 374 0.041 2.100 -0.003 + 76SOL HW2 375 0.120 2.191 0.088 + 77SOL OW 376 2.302 2.115 1.201 + 77SOL HW1 377 2.286 2.170 1.124 + 77SOL HW2 378 2.382 2.151 1.239 + 78SOL OW 379 2.559 2.604 0.244 + 78SOL HW1 380 2.487 2.666 0.234 + 78SOL HW2 381 2.606 2.634 0.321 + 79SOL OW 382 3.133 3.026 2.045 + 79SOL HW1 383 3.080 2.962 2.093 + 79SOL HW2 384 3.085 3.109 2.054 + 80SOL OW 385 2.392 3.405 1.419 + 80SOL HW1 386 2.314 3.376 1.466 + 80SOL HW2 387 2.448 3.443 1.487 + 81SOL OW 388 2.772 2.983 4.020 + 81SOL HW1 389 2.857 2.939 4.013 + 81SOL HW2 390 2.710 2.912 4.036 + 82SOL OW 391 0.137 3.225 3.262 + 82SOL HW1 392 0.181 3.144 3.287 + 82SOL HW2 393 0.114 3.267 3.345 + 83SOL OW 394 2.518 1.414 0.320 + 83SOL HW1 395 2.465 1.358 0.263 + 83SOL HW2 396 2.490 1.392 0.408 + 84SOL OW 397 2.920 2.173 2.241 + 84SOL HW1 398 2.886 2.086 2.266 + 84SOL HW2 399 2.886 2.232 2.309 + 85SOL OW 400 3.649 2.334 0.361 + 85SOL HW1 401 3.569 2.351 0.411 + 85SOL HW2 402 3.624 2.265 0.300 + 86SOL OW 403 2.757 0.960 0.659 + 86SOL HW1 404 2.708 1.005 0.591 + 86SOL HW2 405 2.831 1.017 0.678 + 87SOL OW 406 0.068 0.572 0.855 + 87SOL HW1 407 -0.006 0.520 0.823 + 87SOL HW2 408 0.145 0.528 0.820 + 88SOL OW 409 4.369 2.302 0.943 + 88SOL HW1 410 4.398 2.387 0.977 + 88SOL HW2 411 4.315 2.324 0.867 + 89SOL OW 412 3.933 1.869 0.673 + 89SOL HW1 413 3.878 1.823 0.736 + 89SOL HW2 414 3.907 1.833 0.588 + 90SOL OW 415 1.036 0.311 3.345 + 90SOL HW1 416 1.104 0.310 3.278 + 90SOL HW2 417 1.000 0.399 3.341 + 91SOL OW 418 1.226 4.314 2.898 + 91SOL HW1 419 1.305 4.349 2.937 + 91SOL HW2 420 1.248 4.303 2.805 + 92SOL OW 421 3.541 3.393 2.964 + 92SOL HW1 422 3.587 3.350 3.036 + 92SOL HW2 423 3.592 3.372 2.886 + 93SOL OW 424 4.355 0.205 0.513 + 93SOL HW1 425 4.346 0.195 0.607 + 93SOL HW2 426 4.306 0.284 0.492 + 94SOL OW 427 2.343 4.137 0.347 + 94SOL HW1 428 2.411 4.070 0.360 + 94SOL HW2 429 2.286 4.099 0.280 + 95SOL OW 430 3.481 1.596 2.984 + 95SOL HW1 431 3.471 1.685 3.016 + 95SOL HW2 432 3.485 1.605 2.889 + 96SOL OW 433 3.055 1.679 1.668 + 96SOL HW1 434 3.120 1.749 1.674 + 96SOL HW2 435 3.104 1.598 1.683 + 97SOL OW 436 2.826 0.269 1.178 + 97SOL HW1 437 2.805 0.223 1.096 + 97SOL HW2 438 2.770 0.229 1.244 + 98SOL OW 439 3.702 2.184 3.572 + 98SOL HW1 440 3.609 2.202 3.579 + 98SOL HW2 441 3.707 2.096 3.536 + 99SOL OW 442 0.860 0.525 2.084 + 99SOL HW1 443 0.940 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HW2 5595 -0.047 1.697 0.056 + 1817SOL OW 5596 0.363 2.809 0.165 + 1817SOL HW1 5597 0.337 2.721 0.139 + 1817SOL HW2 5598 0.426 2.796 0.235 + 1818SOL OW 5599 2.179 0.912 0.835 + 1818SOL HW1 5600 2.122 0.900 0.759 + 1818SOL HW2 5601 2.267 0.891 0.804 + 1819SOL OW 5602 0.278 3.735 2.898 + 1819SOL HW1 5603 0.301 3.826 2.918 + 1819SOL HW2 5604 0.315 3.719 2.811 + 1820SOL OW 5605 0.110 3.222 0.384 + 1820SOL HW1 5606 0.119 3.130 0.408 + 1820SOL HW2 5607 0.113 3.222 0.288 + 1821SOL OW 5608 0.136 4.203 1.210 + 1821SOL HW1 5609 0.163 4.211 1.119 + 1821SOL HW2 5610 0.193 4.134 1.246 + 1822SOL OW 5611 3.402 3.238 1.581 + 1822SOL HW1 5612 3.369 3.178 1.514 + 1822SOL HW2 5613 3.374 3.198 1.664 + 1823SOL OW 5614 3.169 4.126 3.870 + 1823SOL HW1 5615 3.133 4.110 3.782 + 1823SOL HW2 5616 3.256 4.087 3.868 + 1824SOL OW 5617 3.743 3.416 0.745 + 1824SOL HW1 5618 3.766 3.341 0.691 + 1824SOL HW2 5619 3.712 3.379 0.827 + 1825SOL OW 5620 1.235 2.163 1.157 + 1825SOL HW1 5621 1.175 2.135 1.225 + 1825SOL HW2 5622 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5731 2.419 0.462 2.157 + 1862SOL HW1 5732 2.395 0.452 2.249 + 1862SOL HW2 5733 2.379 0.545 2.131 + 1863SOL OW 5734 1.008 0.006 3.154 + 1863SOL HW1 5735 1.058 -0.050 3.094 + 1863SOL HW2 5736 1.016 0.094 3.117 + 1864SOL OW 5737 3.660 0.411 2.602 + 1864SOL HW1 5738 3.709 0.370 2.531 + 1864SOL HW2 5739 3.571 0.420 2.567 + 1865SOL OW 5740 1.377 1.276 0.496 + 1865SOL HW1 5741 1.390 1.256 0.404 + 1865SOL HW2 5742 1.302 1.335 0.498 + 1866SOL OW 5743 4.224 0.920 2.603 + 1866SOL HW1 5744 4.288 0.906 2.673 + 1866SOL HW2 5745 4.220 1.015 2.593 + 1867SOL OW 5746 2.021 0.115 1.409 + 1867SOL HW1 5747 2.101 0.164 1.392 + 1867SOL HW2 5748 2.048 0.023 1.409 + 1868SOL OW 5749 2.987 0.587 4.257 + 1868SOL HW1 5750 3.073 0.551 4.278 + 1868SOL HW2 5751 2.925 0.531 4.304 + 1869SOL OW 5752 1.698 0.400 3.010 + 1869SOL HW1 5753 1.678 0.481 3.056 + 1869SOL HW2 5754 1.633 0.337 3.043 + 1870SOL OW 5755 2.693 2.042 3.592 + 1870SOL HW1 5756 2.670 2.094 3.515 + 1870SOL HW2 5757 2.670 2.098 3.666 + 1871SOL OW 5758 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1898SOL HW1 5840 1.089 1.660 3.481 + 1898SOL HW2 5841 1.093 1.524 3.415 + 1899SOL OW 5842 2.521 0.643 0.657 + 1899SOL HW1 5843 2.536 0.668 0.748 + 1899SOL HW2 5844 2.607 0.647 0.616 + 1900SOL OW 5845 3.068 4.212 1.455 + 1900SOL HW1 5846 3.059 4.240 1.363 + 1900SOL HW2 5847 3.066 4.293 1.505 + 1901SOL OW 5848 2.291 0.640 0.460 + 1901SOL HW1 5849 2.368 0.680 0.498 + 1901SOL HW2 5850 2.301 0.546 0.478 + 1902SOL OW 5851 3.811 2.595 3.681 + 1902SOL HW1 5852 3.793 2.505 3.711 + 1902SOL HW2 5853 3.802 2.648 3.760 + 1903SOL OW 5854 3.804 1.080 0.289 + 1903SOL HW1 5855 3.898 1.081 0.270 + 1903SOL HW2 5856 3.793 1.143 0.360 + 1904SOL OW 5857 1.190 3.986 3.442 + 1904SOL HW1 5858 1.100 4.011 3.463 + 1904SOL HW2 5859 1.183 3.935 3.361 + 1905SOL OW 5860 1.723 2.378 3.714 + 1905SOL HW1 5861 1.813 2.391 3.743 + 1905SOL HW2 5862 1.685 2.466 3.713 + 1906SOL OW 5863 0.358 3.981 3.535 + 1906SOL HW1 5864 0.416 3.933 3.594 + 1906SOL HW2 5865 0.414 4.047 3.495 + 1907SOL OW 5866 0.899 3.184 0.880 + 1907SOL HW1 5867 0.994 3.191 0.876 + 1907SOL HW2 5868 0.881 3.145 0.965 + 1908SOL OW 5869 3.337 1.984 4.322 + 1908SOL HW1 5870 3.275 1.974 4.251 + 1908SOL HW2 5871 3.331 1.901 4.371 + 1909SOL OW 5872 0.245 4.013 3.909 + 1909SOL HW1 5873 0.302 3.981 3.839 + 1909SOL HW2 5874 0.161 3.971 3.893 + 1910SOL OW 5875 3.263 3.196 1.841 + 1910SOL HW1 5876 3.189 3.152 1.883 + 1910SOL HW2 5877 3.312 3.234 1.913 + 1911SOL OW 5878 3.164 1.335 3.770 + 1911SOL HW1 5879 3.108 1.323 3.693 + 1911SOL HW2 5880 3.211 1.252 3.778 + 1912SOL OW 5881 1.434 3.390 0.276 + 1912SOL HW1 5882 1.471 3.304 0.298 + 1912SOL HW2 5883 1.502 3.433 0.224 + 1913SOL OW 5884 3.399 0.874 1.437 + 1913SOL HW1 5885 3.324 0.865 1.494 + 1913SOL HW2 5886 3.395 0.964 1.404 + 1914SOL OW 5887 1.900 0.730 4.226 + 1914SOL HW1 5888 1.873 0.741 4.317 + 1914SOL HW2 5889 1.849 0.656 4.194 + 1915SOL OW 5890 3.498 0.243 2.167 + 1915SOL HW1 5891 3.475 0.175 2.104 + 1915SOL HW2 5892 3.593 0.236 2.176 + 1916SOL OW 5893 1.802 3.746 3.880 + 1916SOL HW1 5894 1.796 3.819 3.819 + 1916SOL HW2 5895 1.800 3.786 3.967 + 1917SOL OW 5896 3.634 2.308 2.355 + 1917SOL HW1 5897 3.725 2.301 2.385 + 1917SOL HW2 5898 3.640 2.331 2.263 + 1918SOL OW 5899 1.529 1.690 2.610 + 1918SOL HW1 5900 1.518 1.724 2.521 + 1918SOL HW2 5901 1.609 1.637 2.606 + 1919SOL OW 5902 3.667 0.155 1.514 + 1919SOL HW1 5903 3.615 0.082 1.546 + 1919SOL HW2 5904 3.606 0.207 1.461 + 1920SOL OW 5905 2.372 1.761 1.839 + 1920SOL HW1 5906 2.324 1.683 1.812 + 1920SOL HW2 5907 2.339 1.781 1.927 + 1921SOL OW 5908 3.739 1.573 2.837 + 1921SOL HW1 5909 3.727 1.593 2.930 + 1921SOL HW2 5910 3.708 1.483 2.827 + 1922SOL OW 5911 1.695 1.305 0.081 + 1922SOL HW1 5912 1.708 1.287 0.175 + 1922SOL HW2 5913 1.604 1.282 0.064 + 1923SOL OW 5914 0.164 3.687 0.385 + 1923SOL HW1 5915 0.258 3.697 0.373 + 1923SOL HW2 5916 0.128 3.686 0.296 + 1924SOL OW 5917 1.669 2.292 0.352 + 1924SOL HW1 5918 1.574 2.294 0.352 + 1924SOL HW2 5919 1.694 2.321 0.264 + 1925SOL OW 5920 0.846 2.219 2.042 + 1925SOL HW1 5921 0.865 2.129 2.069 + 1925SOL HW2 5922 0.835 2.267 2.124 + 1926SOL OW 5923 0.492 3.968 3.800 + 1926SOL HW1 5924 0.525 3.880 3.817 + 1926SOL HW2 5925 0.557 4.008 3.742 + 1927SOL OW 5926 1.529 3.033 1.542 + 1927SOL HW1 5927 1.553 3.121 1.569 + 1927SOL HW2 5928 1.509 2.987 1.624 + 1928SOL OW 5929 2.899 0.253 2.124 + 1928SOL HW1 5930 2.908 0.315 2.196 + 1928SOL HW2 5931 2.982 0.259 2.077 + 1929SOL OW 5932 2.807 4.176 0.160 + 1929SOL HW1 5933 2.902 4.168 0.158 + 1929SOL HW2 5934 2.782 4.192 0.069 + 1930SOL OW 5935 3.057 2.722 0.028 + 1930SOL HW1 5936 3.116 2.670 -0.026 + 1930SOL HW2 5937 3.025 2.661 0.094 + 1931SOL OW 5938 3.212 3.536 2.315 + 1931SOL HW1 5939 3.151 3.463 2.325 + 1931SOL HW2 5940 3.207 3.559 2.222 + 1932SOL OW 5941 4.214 2.973 0.439 + 1932SOL HW1 5942 4.264 2.897 0.408 + 1932SOL HW2 5943 4.265 3.049 0.412 + 1933SOL OW 5944 2.699 0.600 2.269 + 1933SOL HW1 5945 2.686 0.585 2.175 + 1933SOL HW2 5946 2.620 0.647 2.297 + 1934SOL OW 5947 2.526 3.897 1.480 + 1934SOL HW1 5948 2.499 3.979 1.440 + 1934SOL HW2 5949 2.516 3.911 1.574 + 1935SOL OW 5950 2.425 4.139 1.352 + 1935SOL HW1 5951 2.391 4.204 1.414 + 1935SOL HW2 5952 2.434 4.186 1.270 + 1936SOL OW 5953 1.244 2.790 1.900 + 1936SOL HW1 5954 1.191 2.839 1.962 + 1936SOL HW2 5955 1.237 2.699 1.928 + 1937SOL OW 5956 4.350 4.089 2.562 + 1937SOL HW1 5957 4.365 3.995 2.569 + 1937SOL HW2 5958 4.300 4.112 2.640 + 1938SOL OW 5959 3.469 1.077 3.912 + 1938SOL HW1 5960 3.425 1.155 3.946 + 1938SOL HW2 5961 3.428 1.062 3.827 + 1939SOL OW 5962 2.990 2.450 2.209 + 1939SOL HW1 5963 2.969 2.359 2.229 + 1939SOL HW2 5964 3.075 2.446 2.166 + 1940SOL OW 5965 2.671 1.311 2.924 + 1940SOL HW1 5966 2.590 1.336 2.969 + 1940SOL HW2 5967 2.649 1.228 2.882 + 1941SOL OW 5968 3.736 0.966 3.845 + 1941SOL HW1 5969 3.767 0.920 3.923 + 1941SOL HW2 5970 3.656 1.010 3.872 + 1942SOL OW 5971 2.911 3.772 2.034 + 1942SOL HW1 5972 2.917 3.867 2.020 + 1942SOL HW2 5973 2.921 3.761 2.129 + 1943SOL OW 5974 3.272 1.327 0.107 + 1943SOL HW1 5975 3.192 1.324 0.159 + 1943SOL HW2 5976 3.322 1.399 0.145 + 1944SOL OW 5977 1.800 1.931 1.199 + 1944SOL HW1 5978 1.817 1.901 1.288 + 1944SOL HW2 5979 1.858 2.007 1.188 + 1945SOL OW 5980 1.659 0.285 0.099 + 1945SOL HW1 5981 1.640 0.229 0.174 + 1945SOL HW2 5982 1.576 0.330 0.081 + 1946SOL OW 5983 0.404 1.060 0.828 + 1946SOL HW1 5984 0.368 1.130 0.775 + 1946SOL HW2 5985 0.423 0.990 0.766 + 1947SOL OW 5986 3.782 0.145 0.563 + 1947SOL HW1 5987 3.827 0.167 0.481 + 1947SOL HW2 5988 3.692 0.127 0.536 + 1948SOL OW 5989 3.858 2.681 1.030 + 1948SOL HW1 5990 3.871 2.618 0.959 + 1948SOL HW2 5991 3.821 2.758 0.988 + 1949SOL OW 5992 4.096 3.842 3.467 + 1949SOL HW1 5993 4.102 3.769 3.529 + 1949SOL HW2 5994 4.148 3.911 3.507 + 1950SOL OW 5995 1.685 3.534 3.761 + 1950SOL HW1 5996 1.722 3.590 3.830 + 1950SOL HW2 5997 1.756 3.474 3.739 + 1951SOL OW 5998 0.110 1.452 0.174 + 1951SOL HW1 5999 0.174 1.396 0.130 + 1951SOL HW2 6000 0.027 1.408 0.161 + 1952SOL OW 6001 3.788 2.349 3.793 + 1952SOL HW1 6002 3.774 2.294 3.716 + 1952SOL HW2 6003 3.856 2.303 3.843 + 1953SOL OW 6004 3.411 0.951 0.055 + 1953SOL HW1 6005 3.353 0.999 -0.004 + 1953SOL HW2 6006 3.388 0.859 0.041 + 1954SOL OW 6007 1.612 1.468 3.756 + 1954SOL HW1 6008 1.668 1.430 3.823 + 1954SOL HW2 6009 1.523 1.460 3.790 + 1955SOL OW 6010 4.041 2.962 4.333 + 1955SOL HW1 6011 4.135 2.945 4.341 + 1955SOL HW2 6012 4.005 2.942 4.419 + 1956SOL OW 6013 2.433 0.550 1.309 + 1956SOL HW1 6014 2.440 0.556 1.213 + 1956SOL HW2 6015 2.351 0.595 1.330 + 1957SOL OW 6016 0.201 2.652 2.086 + 1957SOL HW1 6017 0.223 2.745 2.083 + 1957SOL HW2 6018 0.153 2.636 2.004 + 1958SOL OW 6019 3.699 2.905 1.509 + 1958SOL HW1 6020 3.740 2.879 1.427 + 1958SOL HW2 6021 3.672 2.996 1.495 + 1959SOL OW 6022 1.018 2.200 0.646 + 1959SOL HW1 6023 1.110 2.227 0.639 + 1959SOL HW2 6024 1.005 2.185 0.740 + 1960SOL OW 6025 0.711 4.086 0.169 + 1960SOL HW1 6026 0.636 4.145 0.169 + 1960SOL HW2 6027 0.786 4.143 0.154 + 1961SOL OW 6028 1.439 3.201 3.726 + 1961SOL HW1 6029 1.395 3.286 3.725 + 1961SOL HW2 6030 1.526 3.219 3.691 + 1962SOL OW 6031 0.681 1.628 0.037 + 1962SOL HW1 6032 0.666 1.684 -0.039 + 1962SOL HW2 6033 0.640 1.674 0.110 + 1963SOL OW 6034 4.219 2.760 2.262 + 1963SOL HW1 6035 4.173 2.721 2.188 + 1963SOL HW2 6036 4.299 2.796 2.224 + 1964SOL OW 6037 3.624 4.311 3.158 + 1964SOL HW1 6038 3.712 4.342 3.137 + 1964SOL HW2 6039 3.639 4.238 3.218 + 1965SOL OW 6040 2.830 0.717 1.003 + 1965SOL HW1 6041 2.844 0.632 0.963 + 1965SOL HW2 6042 2.823 0.699 1.097 + 1966SOL OW 6043 3.052 2.522 3.624 + 1966SOL HW1 6044 3.056 2.583 3.550 + 1966SOL HW2 6045 3.142 2.489 3.632 + 1967SOL OW 6046 1.722 1.017 4.372 + 1967SOL HW1 6047 1.760 1.094 4.329 + 1967SOL HW2 6048 1.795 0.956 4.381 + 1968SOL OW 6049 2.360 2.654 3.881 + 1968SOL HW1 6050 2.444 2.643 3.927 + 1968SOL HW2 6051 2.383 2.695 3.798 + 1969SOL OW 6052 0.093 1.255 0.900 + 1969SOL HW1 6053 0.061 1.172 0.934 + 1969SOL HW2 6054 0.122 1.236 0.811 + 1970SOL OW 6055 3.430 3.141 3.100 + 1970SOL HW1 6056 3.519 3.108 3.095 + 1970SOL HW2 6057 3.436 3.217 3.158 + 1971SOL OW 6058 3.906 1.601 4.335 + 1971SOL HW1 6059 3.852 1.672 4.370 + 1971SOL HW2 6060 3.880 1.596 4.243 + 1972SOL OW 6061 3.699 0.914 0.691 + 1972SOL HW1 6062 3.737 0.867 0.618 + 1972SOL HW2 6063 3.614 0.871 0.706 + 1973SOL OW 6064 0.745 2.151 3.703 + 1973SOL HW1 6065 0.817 2.095 3.674 + 1973SOL HW2 6066 0.754 2.230 3.649 + 1974SOL OW 6067 2.382 1.553 2.259 + 1974SOL HW1 6068 2.328 1.628 2.285 + 1974SOL HW2 6069 2.426 1.526 2.340 + 1975SOL OW 6070 2.635 0.938 4.353 + 1975SOL HW1 6071 2.583 0.862 4.379 + 1975SOL HW2 6072 2.726 0.910 4.364 + 1976SOL OW 6073 3.880 2.672 4.303 + 1976SOL HW1 6074 3.882 2.580 4.275 + 1976SOL HW2 6075 3.806 2.677 4.364 + 1977SOL OW 6076 3.425 0.189 3.247 + 1977SOL HW1 6077 3.506 0.145 3.221 + 1977SOL HW2 6078 3.370 0.185 3.169 + 1978SOL OW 6079 0.801 2.894 4.151 + 1978SOL HW1 6080 0.748 2.876 4.228 + 1978SOL HW2 6081 0.864 2.822 4.147 + 1979SOL OW 6082 3.042 3.609 0.221 + 1979SOL HW1 6083 2.977 3.543 0.244 + 1979SOL HW2 6084 3.064 3.651 0.304 + 1980SOL OW 6085 2.883 3.005 4.280 + 1980SOL HW1 6086 2.906 2.926 4.232 + 1980SOL HW2 6087 2.805 2.982 4.330 + 1981SOL OW 6088 2.291 1.107 3.741 + 1981SOL HW1 6089 2.366 1.163 3.723 + 1981SOL HW2 6090 2.269 1.069 3.656 + 1982SOL OW 6091 0.472 3.522 1.854 + 1982SOL HW1 6092 0.532 3.482 1.792 + 1982SOL HW2 6093 0.498 3.489 1.939 + 1983SOL OW 6094 3.450 2.264 4.065 + 1983SOL HW1 6095 3.505 2.338 4.040 + 1983SOL HW2 6096 3.360 2.298 4.060 + 1984SOL OW 6097 0.061 0.753 0.648 + 1984SOL HW1 6098 0.029 0.709 0.569 + 1984SOL HW2 6099 0.039 0.694 0.719 + 1985SOL OW 6100 2.582 1.854 3.780 + 1985SOL HW1 6101 2.581 1.907 3.700 + 1985SOL HW2 6102 2.491 1.825 3.790 + 1986SOL OW 6103 0.436 1.900 3.552 + 1986SOL HW1 6104 0.366 1.902 3.487 + 1986SOL HW2 6105 0.437 1.989 3.588 + 1987SOL OW 6106 2.343 2.818 0.619 + 1987SOL HW1 6107 2.295 2.864 0.688 + 1987SOL HW2 6108 2.404 2.883 0.585 + 1988SOL OW 6109 3.600 3.110 0.129 + 1988SOL HW1 6110 3.686 3.123 0.168 + 1988SOL HW2 6111 3.542 3.168 0.179 + 1989SOL OW 6112 1.326 0.185 1.621 + 1989SOL HW1 6113 1.301 0.093 1.617 + 1989SOL HW2 6114 1.346 0.201 1.714 + 1990SOL OW 6115 1.405 3.227 1.037 + 1990SOL HW1 6116 1.413 3.310 1.086 + 1990SOL HW2 6117 1.494 3.192 1.036 + 1991SOL OW 6118 0.933 2.282 4.186 + 1991SOL HW1 6119 1.003 2.267 4.250 + 1991SOL HW2 6120 0.892 2.364 4.214 + 1992SOL OW 6121 3.787 3.914 3.962 + 1992SOL HW1 6122 3.780 3.990 4.019 + 1992SOL HW2 6123 3.697 3.894 3.936 + 1993SOL OW 6124 1.628 1.410 1.051 + 1993SOL HW1 6125 1.560 1.344 1.039 + 1993SOL HW2 6126 1.611 1.445 1.139 + 1994SOL OW 6127 4.085 3.227 1.041 + 1994SOL HW1 6128 4.152 3.185 1.095 + 1994SOL HW2 6129 4.107 3.320 1.043 + 1995SOL OW 6130 0.460 0.087 3.444 + 1995SOL HW1 6131 0.454 0.002 3.400 + 1995SOL HW2 6132 0.528 0.134 3.395 + 1996SOL OW 6133 2.039 2.670 1.024 + 1996SOL HW1 6134 1.949 2.664 1.057 + 1996SOL HW2 6135 2.032 2.639 0.933 + 1997SOL OW 6136 0.780 4.363 2.021 + 1997SOL HW1 6137 0.835 4.436 2.049 + 1997SOL HW2 6138 0.838 4.308 1.968 + 1998SOL OW 6139 3.315 3.343 4.231 + 1998SOL HW1 6140 3.273 3.420 4.268 + 1998SOL HW2 6141 3.246 3.277 4.225 + 1999SOL OW 6142 1.861 3.363 0.134 + 1999SOL HW1 6143 1.935 3.317 0.094 + 1999SOL HW2 6144 1.809 3.294 0.176 + 2000SOL OW 6145 3.823 3.560 1.217 + 2000SOL HW1 6146 3.856 3.501 1.285 + 2000SOL HW2 6147 3.745 3.516 1.182 + 2001SOL OW 6148 1.978 0.877 3.985 + 2001SOL HW1 6149 1.966 0.801 4.043 + 2001SOL HW2 6150 1.935 0.949 4.031 + 2002SOL OW 6151 0.742 0.320 4.001 + 2002SOL HW1 6152 0.685 0.246 3.980 + 2002SOL HW2 6153 0.825 0.280 4.026 + 2003SOL OW 6154 3.567 0.055 2.498 + 2003SOL HW1 6155 3.542 -0.036 2.514 + 2003SOL HW2 6156 3.640 0.070 2.558 + 2004SOL OW 6157 2.347 0.339 0.466 + 2004SOL HW1 6158 2.383 0.262 0.509 + 2004SOL HW2 6159 2.399 0.350 0.387 + 2005SOL OW 6160 1.299 0.888 1.596 + 2005SOL HW1 6161 1.262 0.895 1.508 + 2005SOL HW2 6162 1.246 0.947 1.649 + 2006SOL OW 6163 4.126 -0.002 0.691 + 2006SOL HW1 6164 4.032 0.011 0.690 + 2006SOL HW2 6165 4.159 0.056 0.759 + 2007SOL OW 6166 1.666 2.930 4.303 + 2007SOL HW1 6167 1.582 2.974 4.287 + 2007SOL HW2 6168 1.691 2.895 4.217 + 2008SOL OW 6169 2.531 4.355 2.972 + 2008SOL HW1 6170 2.454 4.388 2.924 + 2008SOL HW2 6171 2.494 4.299 3.040 + 2009SOL OW 6172 3.653 3.827 3.322 + 2009SOL HW1 6173 3.622 3.743 3.290 + 2009SOL HW2 6174 3.674 3.813 3.414 + 2010SOL OW 6175 2.268 1.779 2.344 + 2010SOL HW1 6176 2.304 1.828 2.418 + 2010SOL HW2 6177 2.173 1.792 2.350 + 2011SOL OW 6178 0.104 3.490 4.044 + 2011SOL HW1 6179 0.179 3.455 3.996 + 2011SOL HW2 6180 0.104 3.584 4.022 + 2012SOL OW 6181 2.098 3.890 2.513 + 2012SOL HW1 6182 2.126 3.819 2.571 + 2012SOL HW2 6183 2.166 3.895 2.446 + 2013SOL OW 6184 4.175 1.105 0.627 + 2013SOL HW1 6185 4.154 1.066 0.542 + 2013SOL HW2 6186 4.182 1.198 0.609 + 2014SOL OW 6187 1.255 0.786 2.334 + 2014SOL HW1 6188 1.308 0.781 2.413 + 2014SOL HW2 6189 1.200 0.864 2.345 + 2015SOL OW 6190 1.520 2.153 1.987 + 2015SOL HW1 6191 1.471 2.078 1.953 + 2015SOL HW2 6192 1.599 2.156 1.933 + 2016SOL OW 6193 2.957 1.099 2.190 + 2016SOL HW1 6194 2.951 1.069 2.099 + 2016SOL HW2 6195 3.046 1.133 2.197 + 2017SOL OW 6196 2.906 2.933 1.331 + 2017SOL HW1 6197 2.924 2.901 1.419 + 2017SOL HW2 6198 2.946 2.869 1.273 + 2018SOL OW 6199 3.246 1.121 4.308 + 2018SOL HW1 6200 3.254 1.182 4.382 + 2018SOL HW2 6201 3.159 1.083 4.317 + 2019SOL OW 6202 1.406 3.249 3.107 + 2019SOL HW1 6203 1.403 3.307 3.183 + 2019SOL HW2 6204 1.455 3.172 3.137 + 2020SOL OW 6205 3.608 3.137 4.209 + 2020SOL HW1 6206 3.656 3.059 4.181 + 2020SOL HW2 6207 3.618 3.140 4.304 + 2021SOL OW 6208 3.223 3.658 1.904 + 2021SOL HW1 6209 3.303 3.606 1.917 + 2021SOL HW2 6210 3.248 3.747 1.932 + 2022SOL OW 6211 1.621 3.490 1.148 + 2022SOL HW1 6212 1.691 3.529 1.096 + 2022SOL HW2 6213 1.649 3.500 1.239 + 2023SOL OW 6214 0.537 3.553 0.998 + 2023SOL HW1 6215 0.563 3.636 1.039 + 2023SOL HW2 6216 0.599 3.489 1.033 + 2024SOL OW 6217 3.395 3.496 1.694 + 2024SOL HW1 6218 3.360 3.411 1.668 + 2024SOL HW2 6219 3.439 3.529 1.615 + 2025SOL OW 6220 1.972 3.791 1.784 + 2025SOL HW1 6221 2.003 3.847 1.713 + 2025SOL HW2 6222 1.959 3.850 1.858 + 2026SOL OW 6223 2.113 1.960 3.794 + 2026SOL HW1 6224 2.018 1.967 3.803 + 2026SOL HW2 6225 2.147 2.027 3.852 + 2027SOL OW 6226 0.399 1.466 4.157 + 2027SOL HW1 6227 0.387 1.499 4.067 + 2027SOL HW2 6228 0.480 1.415 4.153 + 2028SOL OW 6229 1.819 2.741 0.672 + 2028SOL HW1 6230 1.858 2.664 0.629 + 2028SOL HW2 6231 1.786 2.707 0.755 + 2029SOL OW 6232 2.881 2.832 0.587 + 2029SOL HW1 6233 2.963 2.787 0.568 + 2029SOL HW2 6234 2.870 2.894 0.515 + 2030SOL OW 6235 2.921 3.829 1.393 + 2030SOL HW1 6236 2.972 3.839 1.473 + 2030SOL HW2 6237 2.832 3.812 1.423 + 2031SOL OW 6238 3.419 2.655 4.291 + 2031SOL HW1 6239 3.457 2.711 4.358 + 2031SOL HW2 6240 3.433 2.566 4.323 + 2032SOL OW 6241 0.890 0.066 2.305 + 2032SOL HW1 6242 0.946 -0.008 2.324 + 2032SOL HW2 6243 0.950 0.137 2.282 + 2033SOL OW 6244 1.381 1.934 3.000 + 2033SOL HW1 6245 1.379 1.849 2.956 + 2033SOL HW2 6246 1.471 1.965 2.987 + 2034SOL OW 6247 4.190 1.314 1.086 + 2034SOL HW1 6248 4.246 1.245 1.051 + 2034SOL HW2 6249 4.115 1.318 1.027 + 2035SOL OW 6250 2.312 1.759 3.867 + 2035SOL HW1 6251 2.218 1.766 3.881 + 2035SOL HW2 6252 2.322 1.687 3.805 + 2036SOL OW 6253 3.515 3.332 4.033 + 2036SOL HW1 6254 3.460 3.360 4.107 + 2036SOL HW2 6255 3.548 3.246 4.059 + 2037SOL OW 6256 0.553 2.156 0.432 + 2037SOL HW1 6257 0.474 2.128 0.478 + 2037SOL HW2 6258 0.624 2.105 0.473 + 2038SOL OW 6259 2.206 2.932 0.811 + 2038SOL HW1 6260 2.132 2.993 0.816 + 2038SOL HW2 6261 2.216 2.899 0.901 + 2039SOL OW 6262 1.099 1.309 0.864 + 2039SOL HW1 6263 1.046 1.298 0.944 + 2039SOL HW2 6264 1.120 1.219 0.838 + 2040SOL OW 6265 1.251 0.526 0.237 + 2040SOL HW1 6266 1.332 0.530 0.289 + 2040SOL HW2 6267 1.275 0.473 0.160 + 2041SOL OW 6268 2.883 0.426 2.329 + 2041SOL HW1 6269 2.815 0.491 2.311 + 2041SOL HW2 6270 2.846 0.372 2.400 + 2042SOL OW 6271 1.705 0.284 3.969 + 2042SOL HW1 6272 1.650 0.229 3.913 + 2042SOL HW2 6273 1.712 0.236 4.052 + 2043SOL OW 6274 1.992 2.916 2.287 + 2043SOL HW1 6275 1.965 3.000 2.250 + 2043SOL HW2 6276 2.043 2.874 2.218 + 2044SOL OW 6277 2.077 2.678 2.795 + 2044SOL HW1 6278 2.047 2.748 2.737 + 2044SOL HW2 6279 2.025 2.689 2.875 + 2045SOL OW 6280 0.373 1.983 1.652 + 2045SOL HW1 6281 0.416 2.064 1.625 + 2045SOL HW2 6282 0.317 1.959 1.578 + 2046SOL OW 6283 2.659 0.031 0.421 + 2046SOL HW1 6284 2.634 0.051 0.331 + 2046SOL HW2 6285 2.667 -0.065 0.423 + 2047SOL OW 6286 3.743 3.629 1.509 + 2047SOL HW1 6287 3.661 3.581 1.495 + 2047SOL HW2 6288 3.806 3.560 1.531 + 2048SOL OW 6289 3.127 1.393 2.974 + 2048SOL HW1 6290 3.174 1.424 3.051 + 2048SOL HW2 6291 3.045 1.443 2.974 + 2049SOL OW 6292 0.657 1.126 2.194 + 2049SOL HW1 6293 0.600 1.145 2.119 + 2049SOL HW2 6294 0.625 1.043 2.229 + 2050SOL OW 6295 2.589 0.609 3.024 + 2050SOL HW1 6296 2.512 0.665 3.024 + 2050SOL HW2 6297 2.644 0.644 2.953 + 2051SOL OW 6298 2.256 0.940 4.001 + 2051SOL HW1 6299 2.165 0.918 3.980 + 2051SOL HW2 6300 2.298 0.952 3.916 + 2052SOL OW 6301 1.660 2.601 0.351 + 2052SOL HW1 6302 1.746 2.636 0.326 + 2052SOL HW2 6303 1.631 2.552 0.274 + 2053SOL OW 6304 3.345 4.032 3.197 + 2053SOL HW1 6305 3.370 4.075 3.278 + 2053SOL HW2 6306 3.260 3.993 3.216 + 2054SOL OW 6307 4.344 3.025 3.067 + 2054SOL HW1 6308 4.411 3.061 3.125 + 2054SOL HW2 6309 4.357 3.071 2.984 + 2055SOL OW 6310 2.926 1.641 4.045 + 2055SOL HW1 6311 2.930 1.709 3.978 + 2055SOL HW2 6312 3.012 1.600 4.044 + 2056SOL OW 6313 2.535 2.332 1.748 + 2056SOL HW1 6314 2.478 2.255 1.750 + 2056SOL HW2 6315 2.475 2.407 1.752 + 2057SOL OW 6316 2.625 3.618 1.347 + 2057SOL HW1 6317 2.565 3.575 1.285 + 2057SOL HW2 6318 2.577 3.696 1.375 + 2058SOL OW 6319 0.648 3.939 2.807 + 2058SOL HW1 6320 0.618 3.994 2.879 + 2058SOL HW2 6321 0.567 3.902 2.771 + 2059SOL OW 6322 0.891 1.722 1.628 + 2059SOL HW1 6323 0.882 1.650 1.566 + 2059SOL HW2 6324 0.812 1.774 1.616 + 2060SOL OW 6325 3.195 2.011 3.068 + 2060SOL HW1 6326 3.226 2.023 3.158 + 2060SOL HW2 6327 3.176 1.918 3.061 + 2061SOL OW 6328 3.074 0.357 3.084 + 2061SOL HW1 6329 3.103 0.433 3.034 + 2061SOL HW2 6330 3.146 0.293 3.073 + 2062SOL OW 6331 3.663 1.633 2.131 + 2062SOL HW1 6332 3.696 1.675 2.052 + 2062SOL HW2 6333 3.580 1.594 2.105 + 2063SOL OW 6334 3.036 0.080 1.570 + 2063SOL HW1 6335 2.990 0.118 1.645 + 2063SOL HW2 6336 3.076 0.155 1.526 + 2064SOL OW 6337 1.131 1.385 1.469 + 2064SOL HW1 6338 1.204 1.428 1.513 + 2064SOL HW2 6339 1.112 1.441 1.394 + 2065SOL OW 6340 3.747 3.303 3.119 + 2065SOL HW1 6341 3.732 3.220 3.164 + 2065SOL HW2 6342 3.841 3.318 3.126 + 2066SOL OW 6343 3.311 3.706 2.983 + 2066SOL HW1 6344 3.293 3.649 3.058 + 2066SOL HW2 6345 3.397 3.744 3.002 + 2067SOL OW 6346 2.659 1.004 2.612 + 2067SOL HW1 6347 2.717 0.985 2.538 + 2067SOL HW2 6348 2.704 1.073 2.661 + 2068SOL OW 6349 2.749 3.796 1.755 + 2068SOL HW1 6350 2.805 3.827 1.826 + 2068SOL HW2 6351 2.775 3.848 1.679 + 2069SOL OW 6352 1.576 2.803 1.279 + 2069SOL HW1 6353 1.500 2.756 1.313 + 2069SOL HW2 6354 1.544 2.892 1.261 + 2070SOL OW 6355 0.406 2.566 3.870 + 2070SOL HW1 6356 0.432 2.654 3.895 + 2070SOL HW2 6357 0.440 2.555 3.781 + 2071SOL OW 6358 1.700 0.765 2.341 + 2071SOL HW1 6359 1.785 0.806 2.359 + 2071SOL HW2 6360 1.680 0.788 2.250 + 2072SOL OW 6361 1.231 4.345 3.385 + 2072SOL HW1 6362 1.167 4.362 3.316 + 2072SOL HW2 6363 1.182 4.297 3.451 + 2073SOL OW 6364 1.099 1.426 3.720 + 2073SOL HW1 6365 1.014 1.432 3.764 + 2073SOL HW2 6366 1.089 1.481 3.642 + 2074SOL OW 6367 3.505 1.844 3.057 + 2074SOL HW1 6368 3.454 1.917 3.094 + 2074SOL HW2 6369 3.594 1.859 3.088 + 2075SOL OW 6370 2.514 1.187 2.095 + 2075SOL HW1 6371 2.497 1.134 2.173 + 2075SOL HW2 6372 2.599 1.229 2.113 + 2076SOL OW 6373 2.494 0.553 3.623 + 2076SOL HW1 6374 2.573 0.526 3.670 + 2076SOL HW2 6375 2.498 0.649 3.622 + 2077SOL OW 6376 3.445 0.655 2.667 + 2077SOL HW1 6377 3.524 0.653 2.720 + 2077SOL HW2 6378 3.421 0.563 2.657 + 2078SOL OW 6379 1.639 3.523 2.131 + 2078SOL HW1 6380 1.546 3.509 2.113 + 2078SOL HW2 6381 1.645 3.615 2.157 + 2079SOL OW 6382 1.454 0.960 2.750 + 2079SOL HW1 6383 1.493 0.963 2.662 + 2079SOL HW2 6384 1.520 0.996 2.807 + 2080SOL OW 6385 3.982 2.867 0.219 + 2080SOL HW1 6386 4.015 2.792 0.268 + 2080SOL HW2 6387 3.901 2.892 0.264 + 2081SOL OW 6388 3.168 1.385 1.429 + 2081SOL HW1 6389 3.243 1.441 1.411 + 2081SOL HW2 6390 3.092 1.437 1.401 + 2082SOL OW 6391 3.154 0.299 2.277 + 2082SOL HW1 6392 3.227 0.293 2.339 + 2082SOL HW2 6393 3.194 0.286 2.191 + 2083SOL OW 6394 3.447 3.329 0.233 + 2083SOL HW1 6395 3.364 3.287 0.211 + 2083SOL HW2 6396 3.434 3.421 0.212 + 2084SOL OW 6397 3.484 2.727 0.516 + 2084SOL HW1 6398 3.468 2.814 0.480 + 2084SOL HW2 6399 3.514 2.675 0.442 + 2085SOL OW 6400 3.516 2.707 1.334 + 2085SOL HW1 6401 3.568 2.638 1.375 + 2085SOL HW2 6402 3.574 2.783 1.332 + 2086SOL OW 6403 1.367 2.762 1.453 + 2086SOL HW1 6404 1.404 2.681 1.486 + 2086SOL HW2 6405 1.380 2.826 1.523 + 2087SOL OW 6406 1.296 3.708 4.288 + 2087SOL HW1 6407 1.310 3.625 4.334 + 2087SOL HW2 6408 1.351 3.771 4.334 + 2088SOL OW 6409 1.160 2.948 4.075 + 2088SOL HW1 6410 1.209 3.015 4.027 + 2088SOL HW2 6411 1.091 2.997 4.120 + 2089SOL OW 6412 0.327 0.379 4.220 + 2089SOL HW1 6413 0.322 0.335 4.135 + 2089SOL HW2 6414 0.237 0.380 4.252 + 2090SOL OW 6415 1.206 1.155 2.033 + 2090SOL HW1 6416 1.195 1.224 1.968 + 2090SOL HW2 6417 1.125 1.158 2.085 + 2091SOL OW 6418 2.653 3.399 1.536 + 2091SOL HW1 6419 2.733 3.415 1.587 + 2091SOL HW2 6420 2.660 3.460 1.462 + 2092SOL OW 6421 2.782 2.116 1.294 + 2092SOL HW1 6422 2.804 2.043 1.352 + 2092SOL HW2 6423 2.762 2.075 1.210 + 2093SOL OW 6424 2.005 1.532 2.121 + 2093SOL HW1 6425 1.953 1.462 2.160 + 2093SOL HW2 6426 1.973 1.612 2.163 + 2094SOL OW 6427 0.150 2.216 0.282 + 2094SOL HW1 6428 0.159 2.304 0.319 + 2094SOL HW2 6429 0.177 2.158 0.353 + 2095SOL OW 6430 4.087 2.579 2.002 + 2095SOL HW1 6431 4.048 2.523 1.934 + 2095SOL HW2 6432 4.070 2.668 1.972 + 2096SOL OW 6433 0.986 1.885 3.927 + 2096SOL HW1 6434 0.992 1.980 3.924 + 2096SOL HW2 6435 0.967 1.859 3.837 + 2097SOL OW 6436 0.345 2.194 0.987 + 2097SOL HW1 6437 0.308 2.277 1.017 + 2097SOL HW2 6438 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6955 4.334 2.100 1.109 + 2270SOL HW1 6956 4.254 2.060 1.075 + 2270SOL HW2 6957 4.351 2.174 1.050 + 2271SOL OW 6958 1.613 0.264 1.426 + 2271SOL HW1 6959 1.672 0.268 1.502 + 2271SOL HW2 6960 1.664 0.219 1.359 + 2272SOL OW 6961 4.392 2.398 1.311 + 2272SOL HW1 6962 4.414 2.462 1.379 + 2272SOL HW2 6963 4.305 2.423 1.282 + 2273SOL OW 6964 0.572 3.941 1.239 + 2273SOL HW1 6965 0.618 4.020 1.211 + 2273SOL HW2 6966 0.628 3.869 1.208 + 2274SOL OW 6967 0.649 4.304 1.561 + 2274SOL HW1 6968 0.661 4.368 1.491 + 2274SOL HW2 6969 0.637 4.358 1.640 + 2275SOL OW 6970 1.210 1.732 0.702 + 2275SOL HW1 6971 1.137 1.678 0.671 + 2275SOL HW2 6972 1.286 1.699 0.656 + 2276SOL OW 6973 1.295 3.437 3.722 + 2276SOL HW1 6974 1.234 3.475 3.785 + 2276SOL HW2 6975 1.364 3.502 3.712 + 2277SOL OW 6976 1.603 1.300 2.599 + 2277SOL HW1 6977 1.632 1.217 2.635 + 2277SOL HW2 6978 1.551 1.341 2.669 + 2278SOL OW 6979 2.463 0.271 1.298 + 2278SOL HW1 6980 2.447 0.365 1.296 + 2278SOL HW2 6981 2.445 0.246 1.389 + 2279SOL OW 6982 0.629 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HW2 7200 1.439 2.878 0.745 + 2352SOL OW 7201 2.229 4.048 1.080 + 2352SOL HW1 7202 2.167 3.976 1.073 + 2352SOL HW2 7203 2.259 4.063 0.990 + 2353SOL OW 7204 4.198 4.265 4.026 + 2353SOL HW1 7205 4.214 4.330 3.958 + 2353SOL HW2 7206 4.285 4.229 4.045 + 2354SOL OW 7207 3.730 1.530 1.129 + 2354SOL HW1 7208 3.722 1.435 1.125 + 2354SOL HW2 7209 3.813 1.549 1.085 + 2355SOL OW 7210 4.046 3.405 4.180 + 2355SOL HW1 7211 3.995 3.422 4.259 + 2355SOL HW2 7212 4.088 3.488 4.159 + 2356SOL OW 7213 1.733 2.351 0.777 + 2356SOL HW1 7214 1.801 2.340 0.844 + 2356SOL HW2 7215 1.657 2.384 0.825 + 2357SOL OW 7216 3.498 1.082 2.974 + 2357SOL HW1 7217 3.584 1.042 2.985 + 2357SOL HW2 7218 3.511 1.175 2.995 + 2358SOL OW 7219 4.167 0.207 3.370 + 2358SOL HW1 7220 4.213 0.280 3.411 + 2358SOL HW2 7221 4.104 0.247 3.311 + 2359SOL OW 7222 1.829 2.042 1.484 + 2359SOL HW1 7223 1.898 2.106 1.468 + 2359SOL HW2 7224 1.876 1.958 1.490 + 2360SOL OW 7225 1.888 2.666 0.230 + 2360SOL HW1 7226 1.871 2.758 0.209 + 2360SOL HW2 7227 1.977 2.651 0.200 + 2361SOL OW 7228 2.819 1.265 2.426 + 2361SOL HW1 7229 2.813 1.170 2.433 + 2361SOL HW2 7230 2.805 1.297 2.515 + 2362SOL OW 7231 1.615 2.553 2.346 + 2362SOL HW1 7232 1.701 2.569 2.385 + 2362SOL HW2 7233 1.628 2.475 2.291 + 2363SOL OW 7234 3.056 0.661 3.087 + 2363SOL HW1 7235 3.045 0.754 3.065 + 2363SOL HW2 7236 2.972 0.635 3.125 + 2364SOL OW 7237 2.487 3.661 2.839 + 2364SOL HW1 7238 2.548 3.659 2.912 + 2364SOL HW2 7239 2.537 3.625 2.766 + 2365SOL OW 7240 1.943 3.456 2.782 + 2365SOL HW1 7241 2.036 3.473 2.795 + 2365SOL HW2 7242 1.930 3.462 2.687 + 2366SOL OW 7243 0.537 0.836 4.158 + 2366SOL HW1 7244 0.597 0.867 4.225 + 2366SOL HW2 7245 0.588 0.774 4.105 + 2367SOL OW 7246 2.731 1.728 2.500 + 2367SOL HW1 7247 2.761 1.737 2.590 + 2367SOL HW2 7248 2.746 1.814 2.460 + 2368SOL OW 7249 3.350 3.831 2.548 + 2368SOL HW1 7250 3.371 3.748 2.590 + 2368SOL HW2 7251 3.372 3.897 2.614 + 2369SOL OW 7252 3.782 1.842 0.106 + 2369SOL HW1 7253 3.833 1.913 0.145 + 2369SOL HW2 7254 3.703 1.836 0.160 + 2370SOL OW 7255 0.979 2.456 2.807 + 2370SOL HW1 7256 0.982 2.360 2.807 + 2370SOL HW2 7257 0.969 2.479 2.900 + 2371SOL OW 7258 1.768 3.869 1.190 + 2371SOL HW1 7259 1.702 3.897 1.127 + 2371SOL HW2 7260 1.772 3.939 1.255 + 2372SOL OW 7261 3.210 1.501 0.566 + 2372SOL HW1 7262 3.178 1.554 0.638 + 2372SOL HW2 7263 3.220 1.413 0.602 + 2373SOL OW 7264 3.704 0.656 3.943 + 2373SOL HW1 7265 3.627 0.676 3.996 + 2373SOL HW2 7266 3.762 0.608 4.002 + 2374SOL OW 7267 0.670 2.583 3.177 + 2374SOL HW1 7268 0.607 2.515 3.200 + 2374SOL HW2 7269 0.633 2.663 3.215 + 2375SOL OW 7270 1.266 3.939 0.989 + 2375SOL HW1 7271 1.263 3.852 0.950 + 2375SOL HW2 7272 1.210 3.992 0.933 + 2376SOL OW 7273 4.283 3.964 0.180 + 2376SOL HW1 7274 4.326 4.049 0.192 + 2376SOL HW2 7275 4.215 3.962 0.247 + 2377SOL OW 7276 4.003 4.243 3.401 + 2377SOL HW1 7277 3.984 4.335 3.422 + 2377SOL HW2 7278 3.934 4.194 3.445 + 2378SOL OW 7279 1.595 4.120 1.573 + 2378SOL HW1 7280 1.572 4.212 1.561 + 2378SOL HW2 7281 1.678 4.110 1.525 + 2379SOL OW 7282 0.108 0.331 3.131 + 2379SOL HW1 7283 0.075 0.272 3.063 + 2379SOL HW2 7284 0.044 0.402 3.134 + 2380SOL OW 7285 3.740 4.089 3.328 + 2380SOL HW1 7286 3.711 4.000 3.312 + 2380SOL HW2 7287 3.833 4.089 3.307 + 2381SOL OW 7288 0.907 4.179 4.213 + 2381SOL HW1 7289 0.974 4.247 4.214 + 2381SOL HW2 7290 0.948 4.105 4.259 + 2382SOL OW 7291 0.546 0.039 3.148 + 2382SOL HW1 7292 0.618 -0.005 3.193 + 2382SOL HW2 7293 0.475 -0.025 3.149 + 2383SOL OW 7294 2.001 4.242 -0.007 + 2383SOL HW1 7295 1.922 4.293 0.009 + 2383SOL HW2 7296 2.066 4.276 0.054 + 2384SOL OW 7297 0.342 0.098 1.151 + 2384SOL HW1 7298 0.369 0.124 1.239 + 2384SOL HW2 7299 0.395 0.020 1.132 + 2385SOL OW 7300 3.002 0.412 1.326 + 2385SOL HW1 7301 2.921 0.397 1.277 + 2385SOL HW2 7302 3.067 0.355 1.285 + 2386SOL OW 7303 1.801 4.168 1.999 + 2386SOL HW1 7304 1.706 4.175 1.996 + 2386SOL HW2 7305 1.831 4.249 2.039 + 2387SOL OW 7306 3.369 2.864 3.117 + 2387SOL HW1 7307 3.446 2.862 3.062 + 2387SOL HW2 7308 3.349 2.957 3.127 + 2388SOL OW 7309 2.674 3.682 0.746 + 2388SOL HW1 7310 2.711 3.638 0.822 + 2388SOL HW2 7311 2.579 3.679 0.760 + 2389SOL OW 7312 1.807 1.375 2.221 + 2389SOL HW1 7313 1.738 1.428 2.182 + 2389SOL HW2 7314 1.789 1.286 2.192 + 2390SOL OW 7315 0.620 3.382 0.099 + 2390SOL HW1 7316 0.553 3.317 0.119 + 2390SOL HW2 7317 0.601 3.456 0.157 + 2391SOL OW 7318 2.360 2.495 0.484 + 2391SOL HW1 7319 2.378 2.583 0.516 + 2391SOL HW2 7320 2.273 2.502 0.444 + 2392SOL OW 7321 2.268 3.505 0.956 + 2392SOL HW1 7322 2.290 3.413 0.969 + 2392SOL HW2 7323 2.255 3.540 1.044 + 2393SOL OW 7324 3.732 1.051 1.452 + 2393SOL HW1 7325 3.773 1.127 1.413 + 2393SOL HW2 7326 3.687 1.008 1.379 + 2394SOL OW 7327 2.436 1.699 0.396 + 2394SOL HW1 7328 2.471 1.617 0.361 + 2394SOL HW2 7329 2.500 1.765 0.370 + 2395SOL OW 7330 4.307 0.986 4.022 + 2395SOL HW1 7331 4.261 1.070 4.009 + 2395SOL HW2 7332 4.348 0.995 4.108 + 2396SOL OW 7333 3.886 1.012 4.195 + 2396SOL HW1 7334 3.797 0.986 4.174 + 2396SOL HW2 7335 3.886 1.026 4.289 + 2397SOL OW 7336 1.194 4.056 0.636 + 2397SOL HW1 7337 1.147 4.046 0.719 + 2397SOL HW2 7338 1.125 4.077 0.572 + 2398SOL OW 7339 0.081 1.457 3.481 + 2398SOL HW1 7340 0.113 1.400 3.551 + 2398SOL HW2 7341 -0.014 1.446 3.481 + 2399SOL OW 7342 3.693 3.447 2.426 + 2399SOL HW1 7343 3.633 3.449 2.351 + 2399SOL HW2 7344 3.758 3.514 2.407 + 2400SOL OW 7345 1.383 2.262 3.531 + 2400SOL HW1 7346 1.409 2.337 3.478 + 2400SOL HW2 7347 1.384 2.295 3.621 + 2401SOL OW 7348 0.143 3.549 4.351 + 2401SOL HW1 7349 0.113 3.629 4.393 + 2401SOL HW2 7350 0.093 3.543 4.270 + 2402SOL OW 7351 2.995 0.113 3.414 + 2402SOL HW1 7352 3.044 0.177 3.361 + 2402SOL HW2 7353 2.936 0.071 3.352 + 2403SOL OW 7354 1.542 4.150 3.836 + 2403SOL HW1 7355 1.545 4.246 3.836 + 2403SOL HW2 7356 1.502 4.127 3.752 + 2404SOL OW 7357 1.122 3.820 2.404 + 2404SOL HW1 7358 1.101 3.825 2.497 + 2404SOL HW2 7359 1.042 3.789 2.362 + 2405SOL OW 7360 0.205 2.868 3.770 + 2405SOL HW1 7361 0.279 2.923 3.796 + 2405SOL HW2 7362 0.194 2.884 3.677 + 2406SOL OW 7363 2.123 0.627 0.713 + 2406SOL HW1 7364 2.093 0.635 0.622 + 2406SOL HW2 7365 2.218 0.625 0.706 + 2407SOL OW 7366 3.303 0.440 0.359 + 2407SOL HW1 7367 3.302 0.387 0.279 + 2407SOL HW2 7368 3.304 0.530 0.328 + 2408SOL OW 7369 2.119 2.029 0.551 + 2408SOL HW1 7370 2.104 2.119 0.523 + 2408SOL HW2 7371 2.051 2.011 0.616 + 2409SOL OW 7372 1.389 2.450 2.769 + 2409SOL HW1 7373 1.351 2.438 2.682 + 2409SOL HW2 7374 1.354 2.378 2.821 + 2410SOL OW 7375 4.065 1.529 2.689 + 2410SOL HW1 7376 4.132 1.534 2.620 + 2410SOL HW2 7377 4.077 1.442 2.727 + 2411SOL OW 7378 0.783 4.280 3.298 + 2411SOL HW1 7379 0.854 4.336 3.266 + 2411SOL HW2 7380 0.824 4.195 3.311 + 2412SOL OW 7381 3.192 2.502 1.715 + 2412SOL HW1 7382 3.113 2.466 1.755 + 2412SOL HW2 7383 3.200 2.589 1.754 + 2413SOL OW 7384 1.393 0.550 3.975 + 2413SOL HW1 7385 1.373 0.594 3.892 + 2413SOL HW2 7386 1.361 0.460 3.963 + 2414SOL OW 7387 0.430 0.294 3.899 + 2414SOL HW1 7388 0.337 0.273 3.911 + 2414SOL HW2 7389 0.469 0.277 3.985 + 2415SOL OW 7390 4.384 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2433SOL HW1 7445 4.286 1.811 0.415 + 2433SOL HW2 7446 4.190 1.761 0.521 + 2434SOL OW 7447 2.712 0.879 2.015 + 2434SOL HW1 7448 2.667 0.915 2.091 + 2434SOL HW2 7449 2.799 0.920 2.017 + 2435SOL OW 7450 1.837 2.322 4.142 + 2435SOL HW1 7451 1.852 2.415 4.159 + 2435SOL HW2 7452 1.837 2.281 4.228 + 2436SOL OW 7453 0.843 2.292 1.254 + 2436SOL HW1 7454 0.893 2.256 1.181 + 2436SOL HW2 7455 0.752 2.267 1.236 + 2437SOL OW 7456 1.432 1.509 3.124 + 2437SOL HW1 7457 1.460 1.560 3.048 + 2437SOL HW2 7458 1.337 1.503 3.115 + 2438SOL OW 7459 3.205 2.390 4.045 + 2438SOL HW1 7460 3.130 2.354 4.092 + 2438SOL HW2 7461 3.209 2.482 4.071 + 2439SOL OW 7462 3.899 2.488 2.689 + 2439SOL HW1 7463 3.978 2.487 2.743 + 2439SOL HW2 7464 3.919 2.549 2.618 + 2440SOL OW 7465 1.033 2.669 1.164 + 2440SOL HW1 7466 1.059 2.741 1.223 + 2440SOL HW2 7467 0.964 2.623 1.212 + 2441SOL OW 7468 2.932 3.480 2.827 + 2441SOL HW1 7469 3.024 3.495 2.809 + 2441SOL HW2 7470 2.899 3.435 2.749 + 2442SOL OW 7471 4.377 3.928 3.817 + 2442SOL HW1 7472 4.424 3.981 3.753 + 2442SOL HW2 7473 4.293 3.973 3.827 + 2443SOL OW 7474 1.615 1.659 3.369 + 2443SOL HW1 7475 1.628 1.596 3.440 + 2443SOL HW2 7476 1.533 1.632 3.327 + 2444SOL OW 7477 1.286 0.094 1.004 + 2444SOL HW1 7478 1.333 0.101 0.921 + 2444SOL HW2 7479 1.234 0.014 0.996 + 2445SOL OW 7480 3.507 4.042 1.365 + 2445SOL HW1 7481 3.415 4.033 1.393 + 2445SOL HW2 7482 3.557 4.022 1.444 + 2446SOL OW 7483 3.165 2.153 0.085 + 2446SOL HW1 7484 3.233 2.217 0.108 + 2446SOL HW2 7485 3.213 2.079 0.047 + 2447SOL OW 7486 3.671 3.900 2.796 + 2447SOL HW1 7487 3.622 3.906 2.878 + 2447SOL HW2 7488 3.693 3.807 2.787 + 2448SOL OW 7489 4.076 2.722 4.137 + 2448SOL HW1 7490 4.018 2.714 4.213 + 2448SOL HW2 7491 4.160 2.688 4.168 + 2449SOL OW 7492 1.640 3.664 0.446 + 2449SOL HW1 7493 1.546 3.650 0.433 + 2449SOL HW2 7494 1.678 3.576 0.442 + 2450SOL OW 7495 0.823 2.819 0.507 + 2450SOL HW1 7496 0.740 2.780 0.535 + 2450SOL HW2 7497 0.828 2.901 0.555 + 2451SOL OW 7498 1.350 3.729 0.336 + 2451SOL HW1 7499 1.297 3.651 0.352 + 2451SOL HW2 7500 1.356 3.772 0.421 + 2452SOL OW 7501 0.130 3.531 3.037 + 2452SOL HW1 7502 0.199 3.480 3.080 + 2452SOL HW2 7503 0.176 3.605 2.998 + 2453SOL OW 7504 1.126 0.762 0.223 + 2453SOL HW1 7505 1.095 0.802 0.304 + 2453SOL HW2 7506 1.152 0.674 0.248 + 2454SOL OW 7507 1.974 3.607 0.169 + 2454SOL HW1 7508 2.009 3.560 0.245 + 2454SOL HW2 7509 1.931 3.540 0.117 + 2455SOL OW 7510 4.174 3.743 0.747 + 2455SOL HW1 7511 4.094 3.699 0.719 + 2455SOL HW2 7512 4.232 3.671 0.774 + 2456SOL OW 7513 0.188 1.537 1.774 + 2456SOL HW1 7514 0.204 1.468 1.710 + 2456SOL HW2 7515 0.274 1.577 1.788 + 2457SOL OW 7516 2.472 2.846 4.241 + 2457SOL HW1 7517 2.401 2.898 4.204 + 2457SOL HW2 7518 2.523 2.818 4.165 + 2458SOL OW 7519 0.915 3.685 3.063 + 2458SOL HW1 7520 0.979 3.614 3.070 + 2458SOL HW2 7521 0.896 3.691 2.970 + 2459SOL OW 7522 3.699 1.591 0.367 + 2459SOL HW1 7523 3.612 1.607 0.403 + 2459SOL HW2 7524 3.692 1.509 0.320 + 2460SOL OW 7525 1.739 0.872 3.084 + 2460SOL HW1 7526 1.751 0.908 2.997 + 2460SOL HW2 7527 1.674 0.929 3.125 + 2461SOL OW 7528 3.123 1.760 3.127 + 2461SOL HW1 7529 3.134 1.793 3.216 + 2461SOL HW2 7530 3.158 1.671 3.130 + 2462SOL OW 7531 2.989 2.832 2.183 + 2462SOL HW1 7532 3.004 2.792 2.268 + 2462SOL HW2 7533 2.952 2.762 2.129 + 2463SOL OW 7534 3.625 2.897 3.017 + 2463SOL HW1 7535 3.629 2.922 2.925 + 2463SOL HW2 7536 3.714 2.912 3.050 + 2464SOL OW 7537 2.670 0.097 4.294 + 2464SOL HW1 7538 2.718 0.016 4.272 + 2464SOL HW2 7539 2.691 0.157 4.223 + 2465SOL OW 7540 3.770 1.948 3.074 + 2465SOL HW1 7541 3.754 2.038 3.102 + 2465SOL HW2 7542 3.841 1.955 3.010 + 2466SOL OW 7543 2.208 0.676 3.360 + 2466SOL HW1 7544 2.126 0.695 3.406 + 2466SOL HW2 7545 2.212 0.580 3.355 + 2467SOL OW 7546 1.061 4.080 3.004 + 2467SOL HW1 7547 1.139 4.133 2.988 + 2467SOL HW2 7548 1.074 4.001 2.952 + 2468SOL OW 7549 3.641 2.497 1.106 + 2468SOL HW1 7550 3.593 2.509 1.187 + 2468SOL HW2 7551 3.731 2.521 1.128 + 2469SOL OW 7552 2.142 2.133 4.246 + 2469SOL HW1 7553 2.122 2.057 4.300 + 2469SOL HW2 7554 2.227 2.163 4.279 + 2470SOL OW 7555 0.434 3.961 0.565 + 2470SOL HW1 7556 0.448 3.911 0.485 + 2470SOL HW2 7557 0.395 4.043 0.535 + 2471SOL OW 7558 2.069 2.320 0.077 + 2471SOL HW1 7559 2.095 2.412 0.071 + 2471SOL HW2 7560 2.095 2.283 -0.008 + 2472SOL OW 7561 3.162 4.141 4.157 + 2472SOL HW1 7562 3.240 4.191 4.183 + 2472SOL HW2 7563 3.162 4.144 4.062 + 2473SOL OW 7564 0.875 1.925 2.464 + 2473SOL HW1 7565 0.871 2.020 2.479 + 2473SOL HW2 7566 0.805 1.890 2.519 + 2474SOL OW 7567 0.131 1.395 2.676 + 2474SOL HW1 7568 0.169 1.480 2.695 + 2474SOL HW2 7569 0.194 1.332 2.712 + 2475SOL OW 7570 1.860 0.042 2.048 + 2475SOL HW1 7571 1.911 0.068 1.971 + 2475SOL HW2 7572 1.814 0.122 2.075 + 2476SOL OW 7573 2.242 0.917 1.539 + 2476SOL HW1 7574 2.206 0.975 1.472 + 2476SOL HW2 7575 2.177 0.917 1.609 + 2477SOL OW 7576 1.614 3.763 2.230 + 2477SOL HW1 7577 1.672 3.762 2.305 + 2477SOL HW2 7578 1.528 3.783 2.266 + 2478SOL OW 7579 0.970 0.622 1.862 + 2478SOL HW1 7580 0.927 0.597 1.944 + 2478SOL HW2 7581 1.026 0.696 1.886 + 2479SOL OW 7582 1.590 3.200 2.687 + 2479SOL HW1 7583 1.526 3.176 2.620 + 2479SOL HW2 7584 1.577 3.294 2.700 + 2480SOL OW 7585 2.493 1.335 1.448 + 2480SOL HW1 7586 2.490 1.350 1.353 + 2480SOL HW2 7587 2.587 1.334 1.469 + 2481SOL OW 7588 2.959 3.845 0.039 + 2481SOL HW1 7589 2.955 3.787 0.115 + 2481SOL HW2 7590 2.868 3.851 0.009 + 2482SOL OW 7591 4.202 0.405 1.335 + 2482SOL HW1 7592 4.119 0.441 1.306 + 2482SOL HW2 7593 4.231 0.464 1.405 + 2483SOL OW 7594 4.043 0.732 1.117 + 2483SOL HW1 7595 4.106 0.663 1.139 + 2483SOL HW2 7596 3.966 0.684 1.084 + 2484SOL OW 7597 1.500 2.815 3.265 + 2484SOL HW1 7598 1.483 2.752 3.335 + 2484SOL HW2 7599 1.479 2.766 3.184 + 2485SOL OW 7600 3.988 0.783 2.567 + 2485SOL HW1 7601 4.012 0.691 2.555 + 2485SOL HW2 7602 4.070 0.831 2.553 + 2486SOL OW 7603 0.779 0.265 1.535 + 2486SOL HW1 7604 0.748 0.290 1.622 + 2486SOL HW2 7605 0.873 0.254 1.545 + 2487SOL OW 7606 1.418 1.247 2.354 + 2487SOL HW1 7607 1.377 1.327 2.321 + 2487SOL HW2 7608 1.495 1.279 2.402 + 2488SOL OW 7609 1.680 2.860 3.594 + 2488SOL HW1 7610 1.732 2.933 3.560 + 2488SOL HW2 7611 1.687 2.792 3.527 + 2489SOL OW 7612 2.086 3.827 0.978 + 2489SOL HW1 7613 2.058 3.779 1.056 + 2489SOL HW2 7614 2.074 3.765 0.906 + 2490SOL OW 7615 3.676 0.531 2.068 + 2490SOL HW1 7616 3.753 0.584 2.051 + 2490SOL HW2 7617 3.684 0.457 2.008 + 2491SOL OW 7618 2.487 2.525 4.139 + 2491SOL HW1 7619 2.446 2.550 4.222 + 2491SOL HW2 7620 2.488 2.429 4.141 + 2492SOL OW 7621 1.258 3.469 0.046 + 2492SOL HW1 7622 1.322 3.440 0.111 + 2492SOL HW2 7623 1.231 3.389 0.001 + 2493SOL OW 7624 2.264 2.740 2.438 + 2493SOL HW1 7625 2.238 2.787 2.517 + 2493SOL HW2 7626 2.312 2.805 2.386 + 2494SOL OW 7627 0.311 0.907 2.280 + 2494SOL HW1 7628 0.364 0.834 2.249 + 2494SOL HW2 7629 0.295 0.961 2.203 + 2495SOL OW 7630 0.512 2.700 1.564 + 2495SOL HW1 7631 0.481 2.612 1.540 + 2495SOL HW2 7632 0.566 2.686 1.641 + 2496SOL OW 7633 0.597 1.121 1.002 + 2496SOL HW1 7634 0.515 1.100 0.958 + 2496SOL HW2 7635 0.658 1.143 0.932 + 2497SOL OW 7636 2.427 1.096 2.379 + 2497SOL HW1 7637 2.444 1.109 2.472 + 2497SOL HW2 7638 2.350 1.149 2.360 + 2498SOL OW 7639 0.656 1.955 3.084 + 2498SOL HW1 7640 0.726 1.900 3.119 + 2498SOL HW2 7641 0.699 2.006 3.014 + 2499SOL OW 7642 0.511 0.510 3.087 + 2499SOL HW1 7643 0.448 0.446 3.120 + 2499SOL HW2 7644 0.591 0.492 3.135 + 2500SOL OW 7645 2.730 4.013 2.725 + 2500SOL HW1 7646 2.751 3.924 2.754 + 2500SOL HW2 7647 2.710 4.059 2.806 + 2501SOL OW 7648 3.998 1.947 2.874 + 2501SOL HW1 7649 4.076 1.974 2.826 + 2501SOL HW2 7650 4.022 1.865 2.917 + 2502SOL OW 7651 2.991 2.665 3.102 + 2502SOL HW1 7652 2.932 2.661 3.177 + 2502SOL HW2 7653 2.933 2.662 3.026 + 2503SOL OW 7654 1.456 3.742 1.325 + 2503SOL HW1 7655 1.537 3.690 1.331 + 2503SOL HW2 7656 1.484 3.832 1.340 + 2504SOL OW 7657 1.249 0.302 3.186 + 2504SOL HW1 7658 1.306 0.378 3.194 + 2504SOL HW2 7659 1.301 0.229 3.220 + 2505SOL OW 7660 1.744 0.651 1.210 + 2505SOL HW1 7661 1.680 0.694 1.153 + 2505SOL HW2 7662 1.746 0.560 1.179 + 2506SOL OW 7663 1.862 2.267 1.705 + 2506SOL HW1 7664 1.797 2.211 1.663 + 2506SOL HW2 7665 1.910 2.306 1.632 + 2507SOL OW 7666 1.577 0.213 2.131 + 2507SOL HW1 7667 1.660 0.242 2.170 + 2507SOL HW2 7668 1.520 0.290 2.137 + 2508SOL OW 7669 2.862 2.558 4.159 + 2508SOL HW1 7670 2.914 2.478 4.149 + 2508SOL HW2 7671 2.820 2.548 4.244 + 2509SOL OW 7672 1.986 1.039 2.559 + 2509SOL HW1 7673 1.943 0.982 2.496 + 2509SOL HW2 7674 2.075 1.005 2.565 + 2510SOL OW 7675 2.239 3.118 0.439 + 2510SOL HW1 7676 2.324 3.129 0.397 + 2510SOL HW2 7677 2.248 3.161 0.524 + 2511SOL OW 7678 2.417 2.479 0.056 + 2511SOL HW1 7679 2.371 2.422 0.118 + 2511SOL HW2 7680 2.453 2.549 0.111 + 2512SOL OW 7681 3.236 0.695 0.270 + 2512SOL HW1 7682 3.220 0.786 0.296 + 2512SOL HW2 7683 3.292 0.702 0.193 + 2513SOL OW 7684 2.769 1.003 1.001 + 2513SOL HW1 7685 2.818 0.923 1.019 + 2513SOL HW2 7686 2.736 1.031 1.087 + 2514SOL OW 7687 2.068 1.165 3.907 + 2514SOL HW1 7688 2.157 1.144 3.879 + 2514SOL HW2 7689 2.049 1.250 3.867 + 2515SOL OW 7690 1.108 2.218 2.740 + 2515SOL HW1 7691 1.154 2.237 2.822 + 2515SOL HW2 7692 1.092 2.124 2.742 + 2516SOL OW 7693 0.939 0.917 1.734 + 2516SOL HW1 7694 0.932 0.930 1.640 + 2516SOL HW2 7695 0.863 0.863 1.756 + 2517SOL OW 7696 0.588 3.362 2.086 + 2517SOL HW1 7697 0.600 3.345 2.179 + 2517SOL HW2 7698 0.659 3.423 2.063 + 2518SOL OW 7699 3.851 2.780 3.955 + 2518SOL HW1 7700 3.828 2.836 4.029 + 2518SOL HW2 7701 3.940 2.750 3.974 + 2519SOL OW 7702 2.639 3.392 2.877 + 2519SOL HW1 7703 2.613 3.476 2.914 + 2519SOL HW2 7704 2.735 3.397 2.873 + 2520SOL OW 7705 1.625 4.170 2.639 + 2520SOL HW1 7706 1.701 4.142 2.587 + 2520SOL HW2 7707 1.555 4.182 2.575 + 2521SOL OW 7708 3.891 2.503 1.829 + 2521SOL HW1 7709 3.804 2.508 1.870 + 2521SOL HW2 7710 3.875 2.520 1.736 + 2522SOL OW 7711 1.839 1.700 1.007 + 2522SOL HW1 7712 1.800 1.686 0.921 + 2522SOL HW2 7713 1.793 1.775 1.043 + 2523SOL OW 7714 1.410 2.652 3.050 + 2523SOL HW1 7715 1.391 2.563 3.082 + 2523SOL HW2 7716 1.423 2.642 2.956 + 2524SOL OW 7717 4.156 2.031 3.992 + 2524SOL HW1 7718 4.250 2.012 4.002 + 2524SOL HW2 7719 4.128 1.978 3.918 + 2525SOL OW 7720 0.323 3.346 3.097 + 2525SOL HW1 7721 0.240 3.320 3.138 + 2525SOL HW2 7722 0.389 3.334 3.165 + 2526SOL OW 7723 0.942 4.178 1.880 + 2526SOL HW1 7724 0.900 4.113 1.823 + 2526SOL HW2 7725 1.020 4.133 1.913 + 2527SOL OW 7726 1.850 0.464 0.224 + 2527SOL HW1 7727 1.773 0.423 0.184 + 2527SOL HW2 7728 1.844 0.442 0.317 + 2528SOL OW 7729 1.563 3.771 3.309 + 2528SOL HW1 7730 1.563 3.710 3.235 + 2528SOL HW2 7731 1.470 3.781 3.332 + 2529SOL OW 7732 2.068 3.582 3.841 + 2529SOL HW1 7733 1.978 3.607 3.864 + 2529SOL HW2 7734 2.111 3.665 3.818 + 2530SOL OW 7735 2.576 0.909 2.242 + 2530SOL HW1 7736 2.550 0.965 2.316 + 2530SOL HW2 7737 2.504 0.847 2.233 + 2531SOL OW 7738 3.857 0.009 0.775 + 2531SOL HW1 7739 3.779 -0.046 0.785 + 2531SOL HW2 7740 3.837 0.065 0.699 + 2532SOL OW 7741 1.857 0.678 0.896 + 2532SOL HW1 7742 1.949 0.671 0.918 + 2532SOL HW2 7743 1.841 0.606 0.834 + 2533SOL OW 7744 4.321 1.428 1.655 + 2533SOL HW1 7745 4.410 1.455 1.677 + 2533SOL HW2 7746 4.328 1.390 1.567 + 2534SOL OW 7747 1.959 1.098 3.004 + 2534SOL HW1 7748 2.013 1.040 2.951 + 2534SOL HW2 7749 1.948 1.176 2.950 + 2535SOL OW 7750 0.879 2.935 3.794 + 2535SOL HW1 7751 0.822 2.871 3.752 + 2535SOL HW2 7752 0.821 3.010 3.812 + 2536SOL OW 7753 1.982 3.718 1.244 + 2536SOL HW1 7754 1.901 3.755 1.209 + 2536SOL HW2 7755 1.958 3.631 1.274 + 2537SOL OW 7756 2.207 1.236 2.342 + 2537SOL HW1 7757 2.127 1.273 2.380 + 2537SOL HW2 7758 2.245 1.308 2.292 + 2538SOL OW 7759 0.337 1.093 4.133 + 2538SOL HW1 7760 0.336 1.132 4.045 + 2538SOL HW2 7761 0.417 1.041 4.134 + 2539SOL OW 7762 3.022 0.399 0.649 + 2539SOL HW1 7763 2.960 0.339 0.608 + 2539SOL HW2 7764 3.106 0.353 0.643 + 2540SOL OW 7765 4.083 2.872 2.469 + 2540SOL HW1 7766 4.131 2.951 2.493 + 2540SOL HW2 7767 4.138 2.829 2.403 + 2541SOL OW 7768 1.404 2.557 0.502 + 2541SOL HW1 7769 1.398 2.638 0.553 + 2541SOL HW2 7770 1.496 2.554 0.474 + 2542SOL OW 7771 1.812 0.899 2.074 + 2542SOL HW1 7772 1.762 0.831 2.028 + 2542SOL HW2 7773 1.899 0.896 2.035 + 2543SOL OW 7774 0.403 3.839 2.667 + 2543SOL HW1 7775 0.364 3.926 2.669 + 2543SOL HW2 7776 0.409 3.818 2.573 + 2544SOL OW 7777 1.679 2.208 2.538 + 2544SOL HW1 7778 1.667 2.115 2.556 + 2544SOL HW2 7779 1.608 2.250 2.586 + 2545SOL OW 7780 4.144 0.165 1.755 + 2545SOL HW1 7781 4.059 0.124 1.743 + 2545SOL HW2 7782 4.187 0.157 1.670 + 2546SOL OW 7783 2.606 3.129 2.534 + 2546SOL HW1 7784 2.685 3.080 2.511 + 2546SOL HW2 7785 2.575 3.166 2.452 + 2547SOL OW 7786 0.637 1.897 2.632 + 2547SOL HW1 7787 0.624 1.981 2.676 + 2547SOL HW2 7788 0.672 1.840 2.700 + 2548SOL OW 7789 2.686 1.080 1.238 + 2548SOL HW1 7790 2.726 1.112 1.319 + 2548SOL HW2 7791 2.641 1.000 1.264 + 2549SOL OW 7792 0.716 2.908 1.493 + 2549SOL HW1 7793 0.734 2.922 1.586 + 2549SOL HW2 7794 0.658 2.831 1.491 + 2550SOL OW 7795 3.231 0.959 2.946 + 2550SOL HW1 7796 3.167 1.029 2.951 + 2550SOL HW2 7797 3.316 1.003 2.958 + 2551SOL OW 7798 1.985 1.185 0.017 + 2551SOL HW1 7799 2.058 1.156 0.072 + 2551SOL HW2 7800 1.929 1.236 0.075 + 2552SOL OW 7801 2.210 0.885 2.593 + 2552SOL HW1 7802 2.173 0.798 2.608 + 2552SOL HW2 7803 2.304 0.874 2.608 + 2553SOL OW 7804 1.182 3.178 0.861 + 2553SOL HW1 7805 1.232 3.165 0.941 + 2553SOL HW2 7806 1.248 3.183 0.792 + 2554SOL OW 7807 3.809 1.437 0.706 + 2554SOL HW1 7808 3.809 1.347 0.675 + 2554SOL HW2 7809 3.716 1.461 0.709 + 2555SOL OW 7810 2.071 0.270 3.599 + 2555SOL HW1 7811 2.132 0.340 3.623 + 2555SOL HW2 7812 1.988 0.296 3.638 + 2556SOL OW 7813 4.109 2.635 0.354 + 2556SOL HW1 7814 4.065 2.597 0.430 + 2556SOL HW2 7815 4.141 2.559 0.305 + 2557SOL OW 7816 1.805 2.170 1.957 + 2557SOL HW1 7817 1.882 2.196 2.007 + 2557SOL HW2 7818 1.825 2.196 1.867 + 2558SOL OW 7819 0.488 4.241 2.880 + 2558SOL HW1 7820 0.559 4.267 2.820 + 2558SOL HW2 7821 0.533 4.222 2.963 + 2559SOL OW 7822 1.654 3.475 4.203 + 2559SOL HW1 7823 1.711 3.411 4.160 + 2559SOL HW2 7824 1.566 3.446 4.182 + 2560SOL OW 7825 3.837 0.066 2.800 + 2560SOL HW1 7826 3.879 0.009 2.736 + 2560SOL HW2 7827 3.898 0.069 2.873 + 2561SOL OW 7828 2.618 2.923 1.927 + 2561SOL HW1 7829 2.539 2.958 1.885 + 2561SOL HW2 7830 2.586 2.878 2.005 + 2562SOL OW 7831 2.278 3.808 3.293 + 2562SOL HW1 7832 2.195 3.854 3.289 + 2562SOL HW2 7833 2.310 3.808 3.203 + 2563SOL OW 7834 3.859 2.083 1.669 + 2563SOL HW1 7835 3.847 2.174 1.642 + 2563SOL HW2 7836 3.902 2.041 1.594 + 2564SOL OW 7837 2.280 1.289 1.606 + 2564SOL HW1 7838 2.226 1.264 1.530 + 2564SOL HW2 7839 2.370 1.284 1.573 + 2565SOL OW 7840 4.355 0.758 2.816 + 2565SOL HW1 7841 4.310 0.766 2.900 + 2565SOL HW2 7842 4.366 0.664 2.803 + 2566SOL OW 7843 3.704 1.458 1.402 + 2566SOL HW1 7844 3.671 1.480 1.315 + 2566SOL HW2 7845 3.625 1.451 1.456 + 2567SOL OW 7846 0.135 3.933 4.230 + 2567SOL HW1 7847 0.085 4.012 4.214 + 2567SOL HW2 7848 0.226 3.961 4.231 + 2568SOL OW 7849 2.613 0.969 1.787 + 2568SOL HW1 7850 2.645 0.945 1.875 + 2568SOL HW2 7851 2.669 1.042 1.761 + 2569SOL OW 7852 0.603 0.443 0.886 + 2569SOL HW1 7853 0.564 0.397 0.812 + 2569SOL HW2 7854 0.546 0.518 0.901 + 2570SOL OW 7855 3.145 0.255 0.896 + 2570SOL HW1 7856 3.067 0.306 0.918 + 2570SOL HW2 7857 3.180 0.298 0.818 + 2571SOL OW 7858 1.453 4.237 0.596 + 2571SOL HW1 7859 1.479 4.323 0.629 + 2571SOL HW2 7860 1.367 4.221 0.635 + 2572SOL OW 7861 3.441 3.617 0.198 + 2572SOL HW1 7862 3.464 3.697 0.245 + 2572SOL HW2 7863 3.346 3.623 0.185 + 2573SOL OW 7864 2.859 1.845 3.430 + 2573SOL HW1 7865 2.849 1.921 3.488 + 2573SOL HW2 7866 2.773 1.803 3.432 + 2574SOL OW 7867 4.246 1.355 2.816 + 2574SOL HW1 7868 4.314 1.340 2.751 + 2574SOL HW2 7869 4.293 1.376 2.897 + 2575SOL OW 7870 0.957 3.782 0.821 + 2575SOL HW1 7871 0.917 3.723 0.757 + 2575SOL HW2 7872 1.017 3.727 0.871 + 2576SOL OW 7873 1.035 2.626 0.703 + 2576SOL HW1 7874 1.008 2.708 0.662 + 2576SOL HW2 7875 1.105 2.652 0.763 + 2577SOL OW 7876 3.116 2.482 2.805 + 2577SOL HW1 7877 3.170 2.452 2.878 + 2577SOL HW2 7878 3.171 2.472 2.728 + 2578SOL OW 7879 3.668 3.402 0.356 + 2578SOL HW1 7880 3.664 3.360 0.442 + 2578SOL HW2 7881 3.579 3.396 0.322 + 2579SOL OW 7882 0.090 2.139 2.917 + 2579SOL HW1 7883 0.022 2.195 2.955 + 2579SOL HW2 7884 0.066 2.050 2.943 + 2580SOL OW 7885 2.032 3.112 1.511 + 2580SOL HW1 7886 2.009 3.020 1.523 + 2580SOL HW2 7887 2.128 3.112 1.503 + 2581SOL OW 7888 0.755 2.499 2.493 + 2581SOL HW1 7889 0.669 2.541 2.501 + 2581SOL HW2 7890 0.817 2.568 2.518 + 2582SOL OW 7891 2.278 1.826 2.074 + 2582SOL HW1 7892 2.312 1.913 2.093 + 2582SOL HW2 7893 2.238 1.797 2.156 + 2583SOL OW 7894 3.017 1.154 1.340 + 2583SOL HW1 7895 2.958 1.108 1.400 + 2583SOL HW2 7896 3.059 1.221 1.394 + 2584SOL OW 7897 3.968 3.144 4.114 + 2584SOL HW1 7898 3.975 3.084 4.187 + 2584SOL HW2 7899 4.016 3.222 4.143 + 2585SOL OW 7900 2.885 0.817 1.695 + 2585SOL HW1 7901 2.922 0.729 1.688 + 2585SOL HW2 7902 2.868 0.828 1.788 + 2586SOL OW 7903 2.748 4.003 3.376 + 2586SOL HW1 7904 2.822 3.945 3.394 + 2586SOL HW2 7905 2.699 3.959 3.307 + 2587SOL OW 7906 1.832 3.033 1.900 + 2587SOL HW1 7907 1.867 3.073 1.979 + 2587SOL HW2 7908 1.908 3.021 1.843 + 2588SOL OW 7909 0.024 4.311 1.764 + 2588SOL HW1 7910 -0.057 4.290 1.716 + 2588SOL HW2 7911 0.036 4.235 1.822 + 2589SOL OW 7912 0.170 0.118 0.336 + 2589SOL HW1 7913 0.240 0.132 0.400 + 2589SOL HW2 7914 0.090 0.146 0.380 + 2590SOL OW 7915 2.947 1.483 1.240 + 2590SOL HW1 7916 2.920 1.543 1.170 + 2590SOL HW2 7917 2.982 1.407 1.193 + 2591SOL OW 7918 1.082 3.421 0.665 + 2591SOL HW1 7919 0.997 3.444 0.703 + 2591SOL HW2 7920 1.115 3.351 0.721 + 2592SOL OW 7921 3.892 4.186 2.444 + 2592SOL HW1 7922 3.805 4.224 2.433 + 2592SOL HW2 7923 3.877 4.104 2.491 + 2593SOL OW 7924 2.717 2.492 2.120 + 2593SOL HW1 7925 2.711 2.538 2.204 + 2593SOL HW2 7926 2.806 2.456 2.120 + 2594SOL OW 7927 2.101 2.580 0.031 + 2594SOL HW1 7928 2.154 2.660 0.029 + 2594SOL HW2 7929 2.025 2.601 -0.023 + 2595SOL OW 7930 2.290 3.575 2.175 + 2595SOL HW1 7931 2.302 3.515 2.101 + 2595SOL HW2 7932 2.335 3.532 2.247 + 2596SOL OW 7933 2.619 0.391 3.378 + 2596SOL HW1 7934 2.547 0.331 3.361 + 2596SOL HW2 7935 2.577 0.475 3.398 + 2597SOL OW 7936 1.042 3.571 1.599 + 2597SOL HW1 7937 1.128 3.612 1.609 + 2597SOL HW2 7938 0.990 3.636 1.552 + 2598SOL OW 7939 2.939 0.057 3.069 + 2598SOL HW1 7940 2.905 0.140 3.101 + 2598SOL HW2 7941 2.960 0.074 2.977 + 2599SOL OW 7942 0.651 2.780 3.710 + 2599SOL HW1 7943 0.604 2.812 3.787 + 2599SOL HW2 7944 0.654 2.685 3.723 + 2600SOL OW 7945 3.913 0.641 2.037 + 2600SOL HW1 7946 3.942 0.651 1.947 + 2600SOL HW2 7947 3.981 0.684 2.090 + 2601SOL OW 7948 1.304 4.067 1.953 + 2601SOL HW1 7949 1.333 4.068 1.862 + 2601SOL HW2 7950 1.319 3.977 1.982 + 2602SOL OW 7951 1.099 0.851 2.017 + 2602SOL HW1 7952 1.020 0.868 2.069 + 2602SOL HW2 7953 1.146 0.935 2.017 + 2603SOL OW 7954 1.759 0.072 1.294 + 2603SOL HW1 7955 1.748 -0.022 1.297 + 2603SOL HW2 7956 1.854 0.085 1.282 + 2604SOL OW 7957 0.455 0.061 0.786 + 2604SOL HW1 7958 0.505 0.140 0.764 + 2604SOL HW2 7959 0.450 0.012 0.704 + 2605SOL OW 7960 -0.004 2.002 3.544 + 2605SOL HW1 7961 0.064 1.939 3.566 + 2605SOL HW2 7962 0.013 2.076 3.602 + 2606SOL OW 7963 2.128 4.310 3.888 + 2606SOL HW1 7964 2.122 4.382 3.951 + 2606SOL HW2 7965 2.173 4.347 3.812 + 2607SOL OW 7966 0.773 0.859 3.035 + 2607SOL HW1 7967 0.837 0.908 2.985 + 2607SOL HW2 7968 0.737 0.795 2.973 + 2608SOL OW 7969 3.130 0.847 0.731 + 2608SOL HW1 7970 3.198 0.794 0.772 + 2608SOL HW2 7971 3.103 0.798 0.654 + 2609SOL OW 7972 4.111 1.691 1.421 + 2609SOL HW1 7973 4.120 1.610 1.371 + 2609SOL HW2 7974 4.195 1.735 1.411 + 2610SOL OW 7975 0.950 3.184 4.148 + 2610SOL HW1 7976 0.892 3.108 4.138 + 2610SOL HW2 7977 0.929 3.239 4.073 + 2611SOL OW 7978 3.773 4.247 4.014 + 2611SOL HW1 7979 3.696 4.289 4.050 + 2611SOL HW2 7980 3.847 4.290 4.058 + 2612SOL OW 7981 2.433 3.464 2.402 + 2612SOL HW1 7982 2.496 3.523 2.442 + 2612SOL HW2 7983 2.362 3.458 2.466 + 2613SOL OW 7984 1.561 2.601 3.878 + 2613SOL HW1 7985 1.479 2.647 3.856 + 2613SOL HW2 7986 1.552 2.581 3.971 + 2614SOL OW 7987 2.383 2.175 4.307 + 2614SOL HW1 7988 2.469 2.216 4.312 + 2614SOL HW2 7989 2.399 2.091 4.264 + 2615SOL OW 7990 3.955 1.998 0.257 + 2615SOL HW1 7991 4.048 1.976 0.252 + 2615SOL HW2 7992 3.953 2.094 0.253 + 2616SOL OW 7993 0.821 3.424 3.578 + 2616SOL HW1 7994 0.916 3.429 3.568 + 2616SOL HW2 7995 0.806 3.458 3.667 + 2617SOL OW 7996 4.373 4.153 2.049 + 2617SOL HW1 7997 4.304 4.211 2.018 + 2617SOL HW2 7998 4.333 4.105 2.122 + 2618SOL OW 7999 3.932 2.293 1.063 + 2618SOL HW1 8000 3.965 2.347 0.992 + 2618SOL HW2 8001 3.842 2.273 1.038 + 2619SOL OW 8002 0.536 0.965 3.567 + 2619SOL HW1 8003 0.589 0.913 3.627 + 2619SOL HW2 8004 0.448 0.927 3.573 + 2620SOL OW 8005 2.226 3.780 0.394 + 2620SOL HW1 8006 2.142 3.793 0.352 + 2620SOL HW2 8007 2.212 3.804 0.486 + 2621SOL OW 8008 2.813 3.133 1.852 + 2621SOL HW1 8009 2.761 3.201 1.896 + 2621SOL HW2 8010 2.763 3.053 1.865 + 2622SOL OW 8011 1.663 1.068 3.957 + 2622SOL HW1 8012 1.610 0.990 3.944 + 2622SOL HW2 8013 1.711 1.052 4.038 + 2623SOL OW 8014 3.409 3.609 2.710 + 2623SOL HW1 8015 3.376 3.608 2.800 + 2623SOL HW2 8016 3.487 3.554 2.712 + 2624SOL OW 8017 0.413 3.017 0.785 + 2624SOL HW1 8018 0.413 3.101 0.740 + 2624SOL HW2 8019 0.505 2.998 0.802 + 2625SOL OW 8020 0.909 3.158 3.030 + 2625SOL HW1 8021 0.850 3.110 3.088 + 2625SOL HW2 8022 0.947 3.091 2.973 + 2626SOL OW 8023 0.293 1.282 4.330 + 2626SOL HW1 8024 0.291 1.374 4.304 + 2626SOL HW2 8025 0.329 1.236 4.254 + 2627SOL OW 8026 0.216 2.638 1.249 + 2627SOL HW1 8027 0.279 2.687 1.301 + 2627SOL HW2 8028 0.263 2.558 1.225 + 2628SOL OW 8029 3.043 1.146 2.961 + 2628SOL HW1 8030 3.004 1.132 3.048 + 2628SOL HW2 8031 3.056 1.240 2.956 + 2629SOL OW 8032 3.380 0.412 1.883 + 2629SOL HW1 8033 3.376 0.485 1.821 + 2629SOL HW2 8034 3.426 0.343 1.836 + 2630SOL OW 8035 4.002 1.887 4.160 + 2630SOL HW1 8036 4.047 1.803 4.169 + 2630SOL HW2 8037 4.057 1.937 4.101 + 2631SOL OW 8038 4.138 1.997 1.943 + 2631SOL HW1 8039 4.177 1.913 1.967 + 2631SOL HW2 8040 4.112 1.986 1.852 + 2632SOL OW 8041 0.727 1.484 2.192 + 2632SOL HW1 8042 0.646 1.433 2.187 + 2632SOL HW2 8043 0.795 1.421 2.213 + 2633SOL OW 8044 1.058 1.100 3.909 + 2633SOL HW1 8045 0.993 1.114 3.840 + 2633SOL HW2 8046 1.060 1.182 3.957 + 2634SOL OW 8047 0.341 0.411 1.633 + 2634SOL HW1 8048 0.329 0.502 1.609 + 2634SOL HW2 8049 0.267 0.365 1.593 + 2635SOL OW 8050 2.789 3.380 2.627 + 2635SOL HW1 8051 2.774 3.412 2.538 + 2635SOL HW2 8052 2.730 3.305 2.636 + 2636SOL OW 8053 1.162 1.867 3.161 + 2636SOL HW1 8054 1.233 1.889 3.100 + 2636SOL HW2 8055 1.207 1.826 3.235 + 2637SOL OW 8056 3.451 1.994 1.593 + 2637SOL HW1 8057 3.378 1.935 1.609 + 2637SOL HW2 8058 3.514 1.943 1.542 + 2638SOL OW 8059 1.083 4.010 4.342 + 2638SOL HW1 8060 1.135 4.030 4.265 + 2638SOL HW2 8061 1.140 4.032 4.416 + 2639SOL OW 8062 3.940 0.466 0.774 + 2639SOL HW1 8063 3.910 0.379 0.801 + 2639SOL HW2 8064 3.863 0.522 0.785 + 2640SOL OW 8065 1.556 0.866 1.541 + 2640SOL HW1 8066 1.605 0.941 1.574 + 2640SOL HW2 8067 1.464 0.889 1.555 + 2641SOL OW 8068 2.406 1.992 4.099 + 2641SOL HW1 8069 2.419 1.898 4.108 + 2641SOL HW2 8070 2.336 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4.012 + 2651SOL OW 8098 0.078 3.142 2.815 + 2651SOL HW1 8099 0.160 3.130 2.863 + 2651SOL HW2 8100 0.100 3.204 2.745 + 2652SOL OW 8101 2.541 0.771 1.612 + 2652SOL HW1 8102 2.448 0.789 1.624 + 2652SOL HW2 8103 2.585 0.835 1.667 + 2653SOL OW 8104 4.293 3.863 2.761 + 2653SOL HW1 8105 4.276 3.803 2.688 + 2653SOL HW2 8106 4.260 3.816 2.838 + 2654SOL OW 8107 2.601 0.125 3.245 + 2654SOL HW1 8108 2.667 0.190 3.219 + 2654SOL HW2 8109 2.644 0.041 3.232 + 2655SOL OW 8110 2.758 2.572 0.642 + 2655SOL HW1 8111 2.745 2.666 0.631 + 2655SOL HW2 8112 2.707 2.533 0.571 + 2656SOL OW 8113 2.038 1.751 0.472 + 2656SOL HW1 8114 1.997 1.813 0.532 + 2656SOL HW2 8115 2.058 1.675 0.526 + 2657SOL OW 8116 1.007 0.343 1.289 + 2657SOL HW1 8117 1.099 0.319 1.277 + 2657SOL HW2 8118 0.971 0.273 1.344 + 2658SOL OW 8119 0.612 3.588 4.243 + 2658SOL HW1 8120 0.622 3.542 4.327 + 2658SOL HW2 8121 0.564 3.668 4.266 + 2659SOL OW 8122 1.797 0.064 4.362 + 2659SOL HW1 8123 1.780 0.065 4.268 + 2659SOL HW2 8124 1.774 0.152 4.391 + 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8152 2.121 3.039 2.907 + 2669SOL HW1 8153 2.059 3.025 2.979 + 2669SOL HW2 8154 2.203 3.001 2.938 + 2670SOL OW 8155 1.227 0.949 3.753 + 2670SOL HW1 8156 1.215 1.010 3.826 + 2670SOL HW2 8157 1.298 0.987 3.702 + 2671SOL OW 8158 3.082 3.953 3.243 + 2671SOL HW1 8159 3.058 4.030 3.294 + 2671SOL HW2 8160 3.043 3.880 3.291 + 2672SOL OW 8161 2.785 2.996 2.306 + 2672SOL HW1 8162 2.867 3.032 2.341 + 2672SOL HW2 8163 2.809 2.960 2.221 + 2673SOL OW 8164 3.623 0.566 2.332 + 2673SOL HW1 8165 3.619 0.553 2.238 + 2673SOL HW2 8166 3.533 0.560 2.362 + 2674SOL OW 8167 2.819 0.601 3.200 + 2674SOL HW1 8168 2.733 0.607 3.158 + 2674SOL HW2 8169 2.803 0.621 3.292 + 2675SOL OW 8170 0.838 1.560 0.480 + 2675SOL HW1 8171 0.901 1.603 0.422 + 2675SOL HW2 8172 0.752 1.587 0.446 + 2676SOL OW 8173 1.643 1.977 0.234 + 2676SOL HW1 8174 1.684 2.060 0.213 + 2676SOL HW2 8175 1.712 1.912 0.223 + 2677SOL OW 8176 0.637 0.287 1.113 + 2677SOL HW1 8177 0.628 0.362 1.054 + 2677SOL HW2 8178 0.663 0.326 1.196 + 2678SOL OW 8179 1.666 1.722 4.363 + 2678SOL HW1 8180 1.723 1.653 4.328 + 2678SOL HW2 8181 1.699 1.803 4.324 + 2679SOL OW 8182 1.694 1.957 3.978 + 2679SOL HW1 8183 1.697 1.865 4.004 + 2679SOL HW2 8184 1.683 2.005 4.060 + 2680SOL OW 8185 2.730 2.206 2.728 + 2680SOL HW1 8186 2.722 2.279 2.789 + 2680SOL HW2 8187 2.646 2.205 2.681 + 2681SOL OW 8188 3.626 0.411 0.291 + 2681SOL HW1 8189 3.717 0.412 0.262 + 2681SOL HW2 8190 3.575 0.436 0.214 + 2682SOL OW 8191 4.094 1.967 1.008 + 2682SOL HW1 8192 3.999 1.979 1.007 + 2682SOL HW2 8193 4.107 1.872 1.007 + 2683SOL OW 8194 1.078 1.364 0.089 + 2683SOL HW1 8195 1.014 1.422 0.049 + 2683SOL HW2 8196 1.123 1.323 0.016 + 2684SOL OW 8197 0.088 3.010 0.135 + 2684SOL HW1 8198 0.085 2.915 0.126 + 2684SOL HW2 8199 0.053 3.043 0.053 + 2685SOL OW 8200 3.848 1.398 3.184 + 2685SOL HW1 8201 3.857 1.410 3.278 + 2685SOL HW2 8202 3.915 1.334 3.161 + 2686SOL OW 8203 3.461 2.646 0.242 + 2686SOL HW1 8204 3.424 2.734 0.247 + 2686SOL HW2 8205 3.546 2.658 0.199 + 2687SOL OW 8206 0.642 3.502 1.439 + 2687SOL HW1 8207 0.594 3.550 1.372 + 2687SOL HW2 8208 0.698 3.442 1.390 + 2688SOL OW 8209 1.312 3.883 3.094 + 2688SOL HW1 8210 1.329 3.812 3.032 + 2688SOL HW2 8211 1.261 3.843 3.164 + 2689SOL OW 8212 2.131 1.804 1.638 + 2689SOL HW1 8213 2.117 1.876 1.576 + 2689SOL HW2 8214 2.199 1.750 1.597 + 2690SOL OW 8215 1.554 2.506 4.148 + 2690SOL HW1 8216 1.607 2.554 4.212 + 2690SOL HW2 8217 1.618 2.454 4.099 + 2691SOL OW 8218 4.151 3.844 1.583 + 2691SOL HW1 8219 4.237 3.829 1.623 + 2691SOL HW2 8220 4.166 3.912 1.518 + 2692SOL OW 8221 0.215 2.802 4.212 + 2692SOL HW1 8222 0.163 2.822 4.134 + 2692SOL HW2 8223 0.150 2.799 4.283 + 2693SOL OW 8224 3.308 1.095 1.999 + 2693SOL HW1 8225 3.272 1.096 2.088 + 2693SOL HW2 8226 3.342 1.006 1.988 + 2694SOL OW 8227 0.804 3.772 1.220 + 2694SOL HW1 8228 0.856 3.847 1.247 + 2694SOL HW2 8229 0.774 3.793 1.132 + 2695SOL OW 8230 1.980 2.992 0.565 + 2695SOL HW1 8231 1.923 2.932 0.614 + 2695SOL HW2 8232 2.030 3.039 0.632 + 2696SOL OW 8233 2.606 2.117 0.858 + 2696SOL HW1 8234 2.514 2.143 0.851 + 2696SOL HW2 8235 2.653 2.199 0.870 + 2697SOL OW 8236 2.775 2.150 0.376 + 2697SOL HW1 8237 2.705 2.188 0.429 + 2697SOL HW2 8238 2.735 2.133 0.291 + 2698SOL OW 8239 0.286 0.246 2.550 + 2698SOL HW1 8240 0.338 0.315 2.509 + 2698SOL HW2 8241 0.344 0.169 2.550 + 2699SOL OW 8242 1.329 0.674 2.101 + 2699SOL HW1 8243 1.327 0.725 2.182 + 2699SOL HW2 8244 1.237 0.661 2.078 + 2700SOL OW 8245 3.109 1.793 1.028 + 2700SOL HW1 8246 3.169 1.789 1.103 + 2700SOL HW2 8247 3.061 1.875 1.039 + 2701SOL OW 8248 1.218 0.940 2.643 + 2701SOL HW1 8249 1.298 0.960 2.693 + 2701SOL HW2 8250 1.236 0.974 2.555 + 2702SOL OW 8251 1.332 3.812 0.597 + 2702SOL HW1 8252 1.302 3.896 0.632 + 2702SOL HW2 8253 1.337 3.754 0.673 + 2703SOL OW 8254 1.077 1.111 1.353 + 2703SOL HW1 8255 1.091 1.187 1.409 + 2703SOL HW2 8256 1.059 1.146 1.267 + 2704SOL OW 8257 2.824 1.479 1.627 + 2704SOL HW1 8258 2.891 1.537 1.664 + 2704SOL HW2 8259 2.753 1.480 1.692 + 2705SOL OW 8260 0.917 0.159 4.137 + 2705SOL HW1 8261 0.933 0.245 4.174 + 2705SOL HW2 8262 0.996 0.109 4.155 + 2706SOL OW 8263 3.229 1.201 4.061 + 2706SOL HW1 8264 3.241 1.152 4.142 + 2706SOL HW2 8265 3.250 1.291 4.084 + 2707SOL OW 8266 2.543 3.000 0.516 + 2707SOL HW1 8267 2.572 3.057 0.587 + 2707SOL HW2 8268 2.521 3.060 0.445 + 2708SOL OW 8269 0.964 2.893 2.841 + 2708SOL HW1 8270 0.933 2.806 2.865 + 2708SOL HW2 8271 1.052 2.878 2.805 + 2709SOL OW 8272 1.300 0.324 3.816 + 2709SOL HW1 8273 1.204 0.322 3.816 + 2709SOL HW2 8274 1.324 0.331 3.724 + 2710SOL OW 8275 4.269 1.142 3.615 + 2710SOL HW1 8276 4.262 1.157 3.521 + 2710SOL HW2 8277 4.353 1.181 3.639 + 2711SOL OW 8278 0.804 3.653 0.102 + 2711SOL HW1 8279 0.888 3.616 0.128 + 2711SOL HW2 8280 0.824 3.709 0.028 + 2712SOL OW 8281 2.102 2.558 4.019 + 2712SOL HW1 8282 2.169 2.623 3.997 + 2712SOL HW2 8283 2.141 2.474 3.995 + 2713SOL OW 8284 0.708 2.728 2.945 + 2713SOL HW1 8285 0.681 2.672 2.872 + 2713SOL HW2 8286 0.656 2.698 3.020 + 2714CL CL 8287 4.146 1.237 0.160 + 2715CL CL 8288 3.846 2.375 4.239 + 2716CL CL 8289 2.350 1.336 3.050 + 4.37212 4.37212 4.37212 diff --git a/ensemble_md/data/CB7-10/complex/complex.top b/ensemble_md/data/CB7-10/complex/complex.top new file mode 100644 index 00000000..f68e22ac --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/complex.top @@ -0,0 +1,15 @@ +#include "amber03.ff/forcefield.itp" +#include "/ocean/projects/bio230014p/wehs7661/EEXE_experiments/CB7-10/complex/Prep/Topology/itp_files/10atomtypes.itp" +#include "/ocean/projects/bio230014p/wehs7661/EEXE_experiments/CB7-10/complex/Prep/Topology/itp_files/cucurbit_7_uril_GMX.itp" +#include "/ocean/projects/bio230014p/wehs7661/EEXE_experiments/CB7-10/complex/Prep/Topology/itp_files/10_GMX.itp" +#include "amber03.ff/tip3p.itp" +#include "amber03.ff/ions.itp" + +[ system ] +Complex of CB7 and 10.acpype with solvent in water + +[ molecules ] +HOS 1 +MOL 1 +SOL 2711 +CL 3 diff --git a/ensemble_md/data/CB7-10/complex/fixed_weight.mdp b/ensemble_md/data/CB7-10/complex/fixed_weight.mdp new file mode 100644 index 00000000..baa4e137 --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/fixed_weight.mdp @@ -0,0 +1,122 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +nstcomm = 10 + +; Output control +nstlog = 1000 +nstcalcenergy = 10 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +ns_type = grid +pbc = xyz +rlist = 1.3 + +; Electrostatics +coulombtype = PME-switch +rcoulomb_switch = 0.88 +rcoulomb = 0.9 + +; van der Waals +vdw_type = switch +rvdw_switch = 0.85 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 + +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = yes + +; Temperature coupling +tcoupl = nose-hoover +nsttcouple = 10 +tc_grps = System +tau_t = 1.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = shake +shake_tol = 1e-05 + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +sc_sigma = 0.5 +couple_moltype = MOL +couple_lambda0 = vdw-q +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 100 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +; wl-scale = 0.8 +; wl-ratio = 0.7 +; init-wl-delta = 10 + +; expanded ensemble variables +nstexpanded = 100 +lmc_stats = no +lmc_move = metropolized-gibbs +; lmc-weights-equil = wl-delta +; weight-equil-wl-delta = 0.001 +; wl-oneovert = yes + +; lambda-states = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + +coul_lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 +vdw_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.2 0.3 0.4 0.45 0.5 0.55 0.6 0.63 0.66 0.69 0.72 0.75 0.78 0.81 0.84 0.88 0.92 1.0 + +; PULL CODE +pull = yes +pull_ngroups = 2 +pull_ncoords = 1 +pull_group1_name = HOS +pull_group2_name = MOL +pull_pbc_ref_prev_step_com = yes + +pull_coord1_groups = 1 2 +pull_coord1_type = umbrella +pull_coord1_geometry = distance +pull_coord1_dim = Y Y Y +pull_coord1_origin = 0.0 0.0 0.0 +pull_coord1_vec = 0.0 0.0 0.0 +pull_coord1_start = yes +pull_coord1_init = 0 +pull_coord1_rate = 0 +pull_coord1_k = 0 +pull_coord1_kB = 1000 +pull_nstfout = 400000 +pull_nstxout = 1000 +pull_print_ref_value = yes + +restraint_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.01 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 +init_lambda_weights = 0.0 57.88597 112.71883 163.84425 210.48097 253.80261 294.79849 333.90408 370.82669 406.02515 438.53116 468.53751 496.24649 521.58417 544.57404 565.26697 583.7337 599.60651 613.43958 624.70471 633.95947 638.29785 642.44977 646.33551 649.91626 651.54779 652.93359 654.13263 654.94073 655.13086 655.07239 654.66443 653.68683 652.32123 650.72308 649.2381 647.94586 646.599 645.52063 643.99133 diff --git a/ensemble_md/data/CB7-10/complex/itp_files/10_GMX.itp b/ensemble_md/data/CB7-10/complex/itp_files/10_GMX.itp new file mode 100644 index 00000000..64aac06d --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/itp_files/10_GMX.itp @@ -0,0 +1,288 @@ +; 10_GMX.itp created by acpype (Rev: 7268) on Fri May 17 15:26:08 2013 + +[ moleculetype ] +;name nrexcl + MOL 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c3 1 MOL C1 1 0.071800 12.01000 ; qtot 0.072 + 2 hx 1 MOL H1 1 0.190700 1.00800 ; qtot 0.263 + 3 hx 1 MOL H2 1 0.151700 1.00800 ; qtot 0.414 + 4 c3 1 MOL C2 2 0.073800 12.01000 ; qtot 0.488 + 5 hx 1 MOL H3 2 0.150700 1.00800 ; qtot 0.639 + 6 hx 1 MOL H4 2 0.187700 1.00800 ; qtot 0.826 + 7 c3 1 MOL C3 3 0.082800 12.01000 ; qtot 0.909 + 8 hx 1 MOL H5 3 0.169700 1.00800 ; qtot 1.079 + 9 hx 1 MOL H6 3 0.145700 1.00800 ; qtot 1.225 + 10 c3 1 MOL C4 4 0.077800 12.01000 ; qtot 1.302 + 11 hx 1 MOL H7 4 0.143700 1.00800 ; qtot 1.446 + 12 hx 1 MOL H8 4 0.155700 1.00800 ; qtot 1.602 + 13 c3 1 MOL C5 5 0.082800 12.01000 ; qtot 1.685 + 14 hx 1 MOL H9 5 0.140700 1.00800 ; qtot 1.825 + 15 hx 1 MOL H10 5 0.141700 1.00800 ; qtot 1.967 + 16 c3 1 MOL C6 6 0.080800 12.01000 ; qtot 2.048 + 17 hx 1 MOL H11 6 0.142700 1.00800 ; qtot 2.191 + 18 hx 1 MOL H12 6 0.138700 1.00800 ; qtot 2.329 + 19 n4 1 MOL N1 7 -0.769001 14.01000 ; qtot 1.560 + 20 hn 1 MOL H13 7 0.485800 1.00800 ; qtot 2.046 + 21 hn 1 MOL H14 7 0.519801 1.00800 ; qtot 2.566 + 22 n4 1 MOL N2 8 -0.695401 14.01000 ; qtot 1.870 + 23 hn 1 MOL H15 8 0.469800 1.00800 ; qtot 2.340 + 24 n4 1 MOL N3 9 -0.834604 14.01000 ; qtot 1.506 + 25 hn 1 MOL H16 9 0.515801 1.00800 ; qtot 2.021 + 26 hn 1 MOL H17 9 0.488800 1.00800 ; qtot 2.510 + 27 hn 1 MOL H18 9 0.489800 1.00800 ; qtot 3.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.0910e-01 2.8342e+05 ; C1 - H1 + 1 3 1 1.0910e-01 2.8342e+05 ; C1 - H2 + 1 7 1 1.5350e-01 2.5363e+05 ; C1 - C3 + 1 19 1 1.4990e-01 2.4568e+05 ; C1 - N1 + 4 5 1 1.0910e-01 2.8342e+05 ; C2 - H3 + 4 6 1 1.0910e-01 2.8342e+05 ; C2 - H4 + 4 10 1 1.5350e-01 2.5363e+05 ; C2 - C4 + 4 19 1 1.4990e-01 2.4568e+05 ; C2 - N1 + 7 8 1 1.0910e-01 2.8342e+05 ; C3 - H5 + 7 9 1 1.0910e-01 2.8342e+05 ; C3 - H6 + 7 22 1 1.4990e-01 2.4568e+05 ; C3 - N2 + 10 11 1 1.0910e-01 2.8342e+05 ; C4 - H7 + 10 12 1 1.0910e-01 2.8342e+05 ; C4 - H8 + 10 22 1 1.4990e-01 2.4568e+05 ; C4 - N2 + 13 14 1 1.0910e-01 2.8342e+05 ; C5 - H9 + 13 15 1 1.0910e-01 2.8342e+05 ; C5 - H10 + 13 16 1 1.5350e-01 2.5363e+05 ; C5 - C6 + 13 22 1 1.4990e-01 2.4568e+05 ; C5 - N2 + 16 17 1 1.0910e-01 2.8342e+05 ; C6 - H11 + 16 18 1 1.0910e-01 2.8342e+05 ; C6 - H12 + 16 24 1 1.4990e-01 2.4568e+05 ; C6 - N3 + 19 20 1 1.0330e-01 3.0878e+05 ; N1 - H13 + 19 21 1 1.0330e-01 3.0878e+05 ; N1 - H14 + 22 23 1 1.0330e-01 3.0878e+05 ; N2 - H15 + 24 25 1 1.0330e-01 3.0878e+05 ; N3 - H16 + 24 26 1 1.0330e-01 3.0878e+05 ; N3 - H17 + 24 27 1 1.0330e-01 3.0878e+05 ; N3 - H18 + +[ pairs ] +; ai aj funct + 1 5 1 ; C1 - H3 + 1 6 1 ; C1 - H4 + 1 10 1 ; C1 - C4 + 1 13 1 ; C1 - C5 + 1 23 1 ; C1 - H15 + 2 4 1 ; H1 - C2 + 2 8 1 ; H1 - H5 + 2 9 1 ; H1 - H6 + 2 20 1 ; H1 - H13 + 2 21 1 ; H1 - H14 + 2 22 1 ; H1 - N2 + 3 4 1 ; H2 - C2 + 3 8 1 ; H2 - H5 + 3 9 1 ; H2 - H6 + 3 20 1 ; H2 - H13 + 3 21 1 ; H2 - H14 + 3 22 1 ; H2 - N2 + 4 7 1 ; C2 - C3 + 4 13 1 ; C2 - C5 + 4 23 1 ; C2 - H15 + 5 11 1 ; H3 - H7 + 5 12 1 ; H3 - H8 + 5 20 1 ; H3 - H13 + 5 21 1 ; H3 - H14 + 6 11 1 ; H4 - H7 + 6 12 1 ; H4 - H8 + 6 20 1 ; H4 - H13 + 6 21 1 ; H4 - H14 + 7 11 1 ; C3 - H7 + 7 12 1 ; C3 - H8 + 7 14 1 ; C3 - H9 + 7 15 1 ; C3 - H10 + 7 16 1 ; C3 - C6 + 7 20 1 ; C3 - H13 + 7 21 1 ; C3 - H14 + 8 23 1 ; H5 - H15 + 9 23 1 ; H6 - H15 + 10 8 1 ; C4 - H5 + 10 9 1 ; C4 - H6 + 10 14 1 ; C4 - H9 + 10 15 1 ; C4 - H10 + 10 16 1 ; C4 - C6 + 10 20 1 ; C4 - H13 + 10 21 1 ; C4 - H14 + 11 23 1 ; H7 - H15 + 12 23 1 ; H8 - H15 + 13 8 1 ; C5 - H5 + 13 9 1 ; C5 - H6 + 13 11 1 ; C5 - H7 + 13 12 1 ; C5 - H8 + 13 25 1 ; C5 - H16 + 13 26 1 ; C5 - H17 + 13 27 1 ; C5 - H18 + 14 17 1 ; H9 - H11 + 14 18 1 ; H9 - H12 + 14 23 1 ; H9 - H15 + 15 17 1 ; H10 - H11 + 15 18 1 ; H10 - H12 + 15 23 1 ; H10 - H15 + 16 23 1 ; C6 - H15 + 17 25 1 ; H11 - H16 + 17 26 1 ; H11 - H17 + 17 27 1 ; H11 - H18 + 18 25 1 ; H12 - H16 + 18 26 1 ; H12 - H17 + 18 27 1 ; H12 - H18 + 19 8 1 ; N1 - H5 + 19 9 1 ; N1 - H6 + 19 11 1 ; N1 - H7 + 19 12 1 ; N1 - H8 + 19 22 1 ; N1 - N2 + 22 5 1 ; N2 - H3 + 22 6 1 ; N2 - H4 + 22 17 1 ; N2 - H11 + 22 18 1 ; N2 - H12 + 22 24 1 ; N2 - N3 + 24 14 1 ; N3 - H9 + 24 15 1 ; N3 - H10 + +[ angles ] +; ai aj ak funct theta cth + 1 7 8 1 1.1174e+02 3.8510e+02 ; C1 - C3 - H5 + 1 7 9 1 1.1174e+02 3.8510e+02 ; C1 - C3 - H6 + 1 7 22 1 1.1432e+02 5.3932e+02 ; C1 - C3 - N2 + 1 19 4 1 1.1064e+02 5.2585e+02 ; C1 - N1 - C2 + 1 19 20 1 1.1011e+02 3.8652e+02 ; C1 - N1 - H13 + 1 19 21 1 1.1011e+02 3.8652e+02 ; C1 - N1 - H14 + 2 1 3 1 1.1074e+02 3.2669e+02 ; H1 - C1 - H2 + 4 10 11 1 1.1174e+02 3.8510e+02 ; C2 - C4 - H7 + 4 10 12 1 1.1174e+02 3.8510e+02 ; C2 - C4 - H8 + 4 10 22 1 1.1432e+02 5.3932e+02 ; C2 - C4 - N2 + 4 19 20 1 1.1011e+02 3.8652e+02 ; C2 - N1 - H13 + 4 19 21 1 1.1011e+02 3.8652e+02 ; C2 - N1 - H14 + 5 4 6 1 1.1074e+02 3.2669e+02 ; H3 - C2 - H4 + 7 1 2 1 1.1174e+02 3.8510e+02 ; C3 - C1 - H1 + 7 1 3 1 1.1174e+02 3.8510e+02 ; C3 - C1 - H2 + 7 1 19 1 1.1432e+02 5.3932e+02 ; C3 - C1 - N1 + 7 22 10 1 1.1064e+02 5.2585e+02 ; C3 - N2 - C4 + 7 22 13 1 1.1064e+02 5.2585e+02 ; C3 - N2 - C5 + 7 22 23 1 1.1011e+02 3.8652e+02 ; C3 - N2 - H15 + 8 7 9 1 1.1074e+02 3.2669e+02 ; H5 - C3 - H6 + 10 4 5 1 1.1174e+02 3.8510e+02 ; C4 - C2 - H3 + 10 4 6 1 1.1174e+02 3.8510e+02 ; C4 - C2 - H4 + 10 4 19 1 1.1432e+02 5.3932e+02 ; C4 - C2 - N1 + 10 22 13 1 1.1064e+02 5.2585e+02 ; C4 - N2 - C5 + 10 22 23 1 1.1011e+02 3.8652e+02 ; C4 - N2 - H15 + 11 10 12 1 1.1074e+02 3.2669e+02 ; H7 - C4 - H8 + 13 16 17 1 1.1174e+02 3.8510e+02 ; C5 - C6 - H11 + 13 16 18 1 1.1174e+02 3.8510e+02 ; C5 - C6 - H12 + 13 16 24 1 1.1432e+02 5.3932e+02 ; C5 - C6 - N3 + 13 22 23 1 1.1011e+02 3.8652e+02 ; C5 - N2 - H15 + 14 13 15 1 1.1074e+02 3.2669e+02 ; H9 - C5 - H10 + 16 13 14 1 1.1174e+02 3.8510e+02 ; C6 - C5 - H9 + 16 13 15 1 1.1174e+02 3.8510e+02 ; C6 - C5 - H10 + 16 13 22 1 1.1432e+02 5.3932e+02 ; C6 - C5 - N2 + 16 24 25 1 1.1011e+02 3.8652e+02 ; C6 - N3 - H16 + 16 24 26 1 1.1011e+02 3.8652e+02 ; C6 - N3 - H17 + 16 24 27 1 1.1011e+02 3.8652e+02 ; C6 - N3 - H18 + 17 16 18 1 1.1074e+02 3.2669e+02 ; H11 - C6 - H12 + 19 1 2 1 1.0791e+02 4.1020e+02 ; N1 - C1 - H1 + 19 1 3 1 1.0791e+02 4.1020e+02 ; N1 - C1 - H2 + 19 4 5 1 1.0791e+02 4.1020e+02 ; N1 - C2 - H3 + 19 4 6 1 1.0791e+02 4.1020e+02 ; N1 - C2 - H4 + 20 19 21 1 1.0811e+02 3.3907e+02 ; H13 - N1 - H14 + 22 7 8 1 1.0791e+02 4.1020e+02 ; N2 - C3 - H5 + 22 7 9 1 1.0791e+02 4.1020e+02 ; N2 - C3 - H6 + 22 10 11 1 1.0791e+02 4.1020e+02 ; N2 - C4 - H7 + 22 10 12 1 1.0791e+02 4.1020e+02 ; N2 - C4 - H8 + 22 13 14 1 1.0791e+02 4.1020e+02 ; N2 - C5 - H9 + 22 13 15 1 1.0791e+02 4.1020e+02 ; N2 - C5 - H10 + 24 16 17 1 1.0791e+02 4.1020e+02 ; N3 - C6 - H11 + 24 16 18 1 1.0791e+02 4.1020e+02 ; N3 - C6 - H12 + 25 24 26 1 1.0811e+02 3.3907e+02 ; H16 - N3 - H17 + 25 24 27 1 1.0811e+02 3.3907e+02 ; H16 - N3 - H18 + 26 24 27 1 1.0811e+02 3.3907e+02 ; H17 - N3 - H18 + +[ dihedrals ] ; propers +; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet +; i j k l func C0 C1 C2 C3 C4 C5 + 1 7 22 10 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- C3- N2- C4 + 1 7 22 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- C3- N2- C5 + 1 7 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- C3- N2- H15 + 1 19 4 5 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- N1- C2- H3 + 1 19 4 6 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- N1- C2- H4 + 1 19 4 10 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C1- N1- C2- C4 + 2 1 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- C3- H5 + 2 1 7 9 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- C3- H6 + 2 1 7 22 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- C3- N2 + 2 1 19 4 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- N1- C2 + 2 1 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- N1- H13 + 2 1 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H1- C1- N1- H14 + 3 1 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- C3- H5 + 3 1 7 9 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- C3- H6 + 3 1 7 22 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- C3- N2 + 3 1 19 4 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- N1- C2 + 3 1 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- N1- H13 + 3 1 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H2- C1- N1- H14 + 4 10 22 7 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C2- C4- N2- C3 + 4 10 22 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C2- C4- N2- C5 + 4 10 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C2- C4- N2- H15 + 5 4 10 11 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- C2- C4- H7 + 5 4 10 12 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- C2- C4- H8 + 5 4 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- C2- N1- H13 + 5 4 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H3- C2- N1- H14 + 6 4 10 11 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H4- C2- C4- H7 + 6 4 10 12 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H4- C2- C4- H8 + 6 4 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H4- C2- N1- H13 + 6 4 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H4- C2- N1- H14 + 7 1 19 4 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C1- N1- C2 + 7 1 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C1- N1- H13 + 7 1 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C1- N1- H14 + 7 22 10 11 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- N2- C4- H7 + 7 22 10 12 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- N2- C4- H8 + 7 22 13 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- N2- C5- H9 + 7 22 13 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- N2- C5- H10 + 7 22 13 16 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- N2- C5- C6 + 8 7 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H5- C3- N2- H15 + 9 7 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H6- C3- N2- H15 + 10 4 19 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- C2- N1- H13 + 10 4 19 21 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- C2- N1- H14 + 10 22 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- N2- C3- H5 + 10 22 7 9 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- N2- C3- H6 + 10 22 13 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- N2- C5- H9 + 10 22 13 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- N2- C5- H10 + 10 22 13 16 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C4- N2- C5- C6 + 11 10 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H7- C4- N2- H15 + 12 10 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H8- C4- N2- H15 + 13 16 24 25 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- C6- N3- H16 + 13 16 24 26 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- C6- N3- H17 + 13 16 24 27 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- C6- N3- H18 + 13 22 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- N2- C3- H5 + 13 22 7 9 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- N2- C3- H6 + 13 22 10 11 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- N2- C4- H7 + 13 22 10 12 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C5- N2- C4- H8 + 14 13 16 17 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H9- C5- C6- H11 + 14 13 16 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H9- C5- C6- H12 + 14 13 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H9- C5- N2- H15 + 15 13 16 17 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H10- C5- C6- H11 + 15 13 16 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H10- C5- C6- H12 + 15 13 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H10- C5- N2- H15 + 16 13 22 23 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C6- C5- N2- H15 + 17 16 24 25 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H11- C6- N3- H16 + 17 16 24 26 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H11- C6- N3- H17 + 17 16 24 27 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H11- C6- N3- H18 + 18 16 24 25 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H12- C6- N3- H16 + 18 16 24 26 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H12- C6- N3- H17 + 18 16 24 27 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H12- C6- N3- H18 + 19 1 7 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C1- C3- H5 + 19 1 7 9 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C1- C3- H6 + 19 1 7 22 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C1- C3- N2 + 19 4 10 11 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C2- C4- H7 + 19 4 10 12 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C2- C4- H8 + 19 4 10 22 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N1- C2- C4- N2 + 22 10 4 5 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N2- C4- C2- H3 + 22 10 4 6 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N2- C4- C2- H4 + 22 13 16 17 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N2- C5- C6- H11 + 22 13 16 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N2- C5- C6- H12 + 22 13 16 24 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N2- C5- C6- N3 + 24 16 13 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N3- C6- C5- H9 + 24 16 13 15 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N3- C6- C5- H10 diff --git a/ensemble_md/data/CB7-10/complex/itp_files/10atomtypes.itp b/ensemble_md/data/CB7-10/complex/itp_files/10atomtypes.itp new file mode 100644 index 00000000..97027cbc --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/itp_files/10atomtypes.itp @@ -0,0 +1,9 @@ +; 10_GMX.itp created by acpype (Rev: 7268) on Fri May 17 15:26:08 2013 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + n4 n4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + hx hx 0.00000 0.00000 A 1.95998e-01 6.56888e-02 ; 1.10 0.0157 + hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 + diff --git a/ensemble_md/data/CB7-10/complex/itp_files/cucurbit_7_uril_GMX.itp b/ensemble_md/data/CB7-10/complex/itp_files/cucurbit_7_uril_GMX.itp new file mode 100644 index 00000000..5c48e864 --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/itp_files/cucurbit_7_uril_GMX.itp @@ -0,0 +1,1594 @@ +; cucurbit_7_uril_GMX.itp created by acpype (Rev: 7268) on Fri May 17 15:28:18 2013 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + h2 h2 0.00000 0.00000 A 2.29317e-01 6.56888e-02 ; 1.29 0.0157 + +[ moleculetype ] +;name nrexcl + HOS 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 o 1 HOS O 1 -0.574501 16.00000 ; qtot -0.575 + 2 c 1 HOS C 2 0.817001 12.01000 ; qtot 0.243 + 3 n 1 HOS N 3 -0.518801 14.01000 ; qtot -0.276 + 4 c3 1 HOS C122 4 0.285400 12.01000 ; qtot 0.009 + 5 h2 1 HOS H 4 0.123700 1.00800 ; qtot 0.133 + 6 h2 1 HOS H121 4 0.047700 1.00800 ; qtot 0.181 + 7 n 1 HOS N120 5 -0.472800 14.01000 ; qtot -0.292 + 8 c 1 HOS C119 6 0.798501 12.01000 ; qtot 0.506 + 9 o 1 HOS O118 7 -0.578501 16.00000 ; qtot -0.072 + 10 n 1 HOS N117 8 -0.503801 14.01000 ; qtot -0.576 + 11 c3 1 HOS C116 9 0.280400 12.01000 ; qtot -0.296 + 12 h2 1 HOS H115 9 0.123700 1.00800 ; qtot -0.172 + 13 h2 1 HOS H114 9 0.044700 1.00800 ; qtot -0.127 + 14 n 1 HOS N113 10 -0.473800 14.01000 ; qtot -0.601 + 15 c 1 HOS C112 11 0.796501 12.01000 ; qtot 0.195 + 16 o 1 HOS O111 12 -0.591501 16.00000 ; qtot -0.396 + 17 n 1 HOS N110 13 -0.473800 14.01000 ; qtot -0.870 + 18 c3 1 HOS C109 14 0.277400 12.01000 ; qtot -0.593 + 19 h2 1 HOS H108 14 0.043700 1.00800 ; qtot -0.549 + 20 h2 1 HOS H107 14 0.124700 1.00800 ; qtot -0.424 + 21 n 1 HOS N106 15 -0.496800 14.01000 ; qtot -0.921 + 22 c 1 HOS C105 16 0.799501 12.01000 ; qtot -0.121 + 23 o 1 HOS O104 17 -0.576501 16.00000 ; qtot -0.698 + 24 n 1 HOS N103 18 -0.477800 14.01000 ; qtot -1.176 + 25 c3 1 HOS C102 19 0.284400 12.01000 ; qtot -0.891 + 26 h2 1 HOS H101 19 0.126700 1.00800 ; qtot -0.765 + 27 h2 1 HOS H100 19 0.043700 1.00800 ; qtot -0.721 + 28 n 1 HOS N99 20 -0.512801 14.01000 ; qtot -1.234 + 29 c 1 HOS C98 21 0.817001 12.01000 ; qtot -0.417 + 30 o 1 HOS O97 22 -0.575501 16.00000 ; qtot -0.992 + 31 n 1 HOS N96 23 -0.519801 14.01000 ; qtot -1.512 + 32 c3 1 HOS C95 24 0.289400 12.01000 ; qtot -1.223 + 33 h2 1 HOS H94 24 0.121700 1.00800 ; qtot -1.101 + 34 h2 1 HOS H93 24 0.048700 1.00800 ; qtot -1.052 + 35 n 1 HOS N92 25 -0.477800 14.01000 ; qtot -1.530 + 36 c 1 HOS C91 26 0.795501 12.01000 ; qtot -0.735 + 37 o 1 HOS O90 27 -0.592501 16.00000 ; qtot -1.327 + 38 n 1 HOS N89 28 -0.473800 14.01000 ; qtot -1.801 + 39 c3 1 HOS C88 29 0.282400 12.01000 ; qtot -1.518 + 40 h2 1 HOS H87 29 0.044700 1.00800 ; qtot -1.474 + 41 h2 1 HOS H86 29 0.124700 1.00800 ; qtot -1.349 + 42 n 1 HOS N85 30 -0.504801 14.01000 ; qtot -1.854 + 43 c 1 HOS C84 31 0.798501 12.01000 ; qtot -1.055 + 44 o 1 HOS O83 32 -0.581501 16.00000 ; qtot -1.637 + 45 n 1 HOS N82 33 -0.469800 14.01000 ; qtot -2.107 + 46 c3 1 HOS C81 34 0.283400 12.01000 ; qtot -1.823 + 47 h2 1 HOS H80 34 0.047700 1.00800 ; qtot -1.776 + 48 h2 1 HOS H79 34 0.123700 1.00800 ; qtot -1.652 + 49 n 1 HOS N78 35 -0.516801 14.01000 ; qtot -2.169 + 50 c3 1 HOS C77 36 0.238100 12.01000 ; qtot -1.931 + 51 h2 1 HOS H76 36 0.077700 1.00800 ; qtot -1.853 + 52 n 1 HOS N75 37 -0.473800 14.01000 ; qtot -2.327 + 53 c 1 HOS C74 38 0.796501 12.01000 ; qtot -1.530 + 54 o 1 HOS O73 39 -0.591501 16.00000 ; qtot -2.122 + 55 n 1 HOS N72 40 -0.473800 14.01000 ; qtot -2.595 + 56 c3 1 HOS C71 41 0.236100 12.01000 ; qtot -2.359 + 57 h2 1 HOS H70 41 0.076700 1.00800 ; qtot -2.283 + 58 c3 1 HOS C69 42 0.280400 12.01000 ; qtot -2.002 + 59 h2 1 HOS H68 42 0.123700 1.00800 ; qtot -1.879 + 60 h2 1 HOS H67 42 0.044700 1.00800 ; qtot -1.834 + 61 n 1 HOS N66 43 -0.503801 14.01000 ; qtot -2.338 + 62 c3 1 HOS C65 44 0.228100 12.01000 ; qtot -2.110 + 63 h2 1 HOS H64 44 0.076700 1.00800 ; qtot -2.033 + 64 c3 1 HOS C63 45 0.228100 12.01000 ; qtot -1.805 + 65 h2 1 HOS H62 45 0.076700 1.00800 ; qtot -1.728 + 66 n 1 HOS N61 46 -0.472800 14.01000 ; qtot -2.201 + 67 c3 1 HOS C60 47 0.285400 12.01000 ; qtot -1.915 + 68 h2 1 HOS H59 47 0.047700 1.00800 ; qtot -1.868 + 69 h2 1 HOS H58 47 0.123700 1.00800 ; qtot -1.744 + 70 n 1 HOS N57 48 -0.518801 14.01000 ; qtot -2.263 + 71 c3 1 HOS C56 49 0.236100 12.01000 ; qtot -2.027 + 72 h2 1 HOS H55 49 0.076700 1.00800 ; qtot -1.950 + 73 c3 1 HOS C54 50 0.238100 12.01000 ; qtot -1.712 + 74 h2 1 HOS H53 50 0.077700 1.00800 ; qtot -1.634 + 75 n 1 HOS N52 51 -0.516801 14.01000 ; qtot -2.151 + 76 c3 1 HOS C51 52 0.283400 12.01000 ; qtot -1.868 + 77 h2 1 HOS H50 52 0.047700 1.00800 ; qtot -1.820 + 78 h2 1 HOS H49 52 0.123700 1.00800 ; qtot -1.696 + 79 n 1 HOS N48 53 -0.469800 14.01000 ; qtot -2.166 + 80 c3 1 HOS C47 54 0.225100 12.01000 ; qtot -1.941 + 81 h2 1 HOS H46 54 0.076700 1.00800 ; qtot -1.864 + 82 c3 1 HOS C45 55 0.231100 12.01000 ; qtot -1.633 + 83 h2 1 HOS H44 55 0.075700 1.00800 ; qtot -1.557 + 84 n 1 HOS N43 56 -0.504801 14.01000 ; qtot -2.062 + 85 c3 1 HOS C42 57 0.282400 12.01000 ; qtot -1.780 + 86 h2 1 HOS H41 57 0.044700 1.00800 ; qtot -1.735 + 87 h2 1 HOS H40 57 0.124700 1.00800 ; qtot -1.610 + 88 n 1 HOS N39 58 -0.473800 14.01000 ; qtot -2.084 + 89 c3 1 HOS C38 59 0.231100 12.01000 ; qtot -1.853 + 90 h2 1 HOS H37 59 0.075700 1.00800 ; qtot -1.777 + 91 c3 1 HOS C36 60 0.240100 12.01000 ; qtot -1.537 + 92 h2 1 HOS H35 60 0.079700 1.00800 ; qtot -1.458 + 93 n 1 HOS N34 61 -0.477800 14.01000 ; qtot -1.935 + 94 c3 1 HOS C33 62 0.289400 12.01000 ; qtot -1.646 + 95 h2 1 HOS H32 62 0.048700 1.00800 ; qtot -1.597 + 96 h2 1 HOS H31 62 0.121700 1.00800 ; qtot -1.476 + 97 n 1 HOS N30 63 -0.519801 14.01000 ; qtot -1.995 + 98 c3 1 HOS C29 64 0.240100 12.01000 ; qtot -1.755 + 99 h2 1 HOS H28 64 0.079700 1.00800 ; qtot -1.676 + 100 c3 1 HOS C27 65 0.231100 12.01000 ; qtot -1.445 + 101 h2 1 HOS H26 65 0.075700 1.00800 ; qtot -1.369 + 102 n 1 HOS N25 66 -0.512801 14.01000 ; qtot -1.882 + 103 c3 1 HOS C24 67 0.284400 12.01000 ; qtot -1.597 + 104 h2 1 HOS H23 67 0.043700 1.00800 ; qtot -1.554 + 105 h2 1 HOS H22 67 0.126700 1.00800 ; qtot -1.427 + 106 n 1 HOS N21 68 -0.477800 14.01000 ; qtot -1.905 + 107 c3 1 HOS C20 69 0.231100 12.01000 ; qtot -1.674 + 108 h2 1 HOS H19 69 0.075700 1.00800 ; qtot -1.598 + 109 c3 1 HOS C18 70 0.225100 12.01000 ; qtot -1.373 + 110 h2 1 HOS H17 70 0.076700 1.00800 ; qtot -1.296 + 111 n 1 HOS N16 71 -0.496800 14.01000 ; qtot -1.793 + 112 c3 1 HOS C15 72 0.277400 12.01000 ; qtot -1.515 + 113 h2 1 HOS H14 72 0.124700 1.00800 ; qtot -1.391 + 114 h2 1 HOS H13 72 0.043700 1.00800 ; qtot -1.347 + 115 c 1 HOS C12 73 0.799501 12.01000 ; qtot -0.548 + 116 o 1 HOS O11 74 -0.576501 16.00000 ; qtot -1.124 + 117 c 1 HOS C10 75 0.817001 12.01000 ; qtot -0.307 + 118 o 1 HOS O9 76 -0.575501 16.00000 ; qtot -0.883 + 119 c 1 HOS C8 77 0.795501 12.01000 ; qtot -0.087 + 120 o 1 HOS O7 78 -0.592501 16.00000 ; qtot -0.680 + 121 c 1 HOS C6 79 0.798501 12.01000 ; qtot 0.119 + 122 o 1 HOS O5 80 -0.581501 16.00000 ; qtot -0.463 + 123 c 1 HOS C4 81 0.817001 12.01000 ; qtot 0.355 + 124 o 1 HOS O3 82 -0.574501 16.00000 ; qtot -0.220 + 125 c 1 HOS C2 83 0.798501 12.01000 ; qtot 0.579 + 126 o 1 HOS O1 84 -0.578501 16.00000 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.2140e-01 5.4225e+05 ; O - C + 2 3 1 1.3450e-01 4.0016e+05 ; C - N + 2 49 1 1.3450e-01 4.0016e+05 ; C - N78 + 3 4 1 1.4600e-01 2.7665e+05 ; N - C122 + 3 56 1 1.4600e-01 2.7665e+05 ; N - C71 + 4 5 1 1.1000e-01 2.7313e+05 ; C122 - H + 4 6 1 1.1000e-01 2.7313e+05 ; C122 - H121 + 4 7 1 1.4600e-01 2.7665e+05 ; C122 - N120 + 7 8 1 1.3450e-01 4.0016e+05 ; N120 - C119 + 7 62 1 1.4600e-01 2.7665e+05 ; N120 - C65 + 8 9 1 1.2140e-01 5.4225e+05 ; C119 - O118 + 8 10 1 1.3450e-01 4.0016e+05 ; C119 - N117 + 10 11 1 1.4600e-01 2.7665e+05 ; N117 - C116 + 10 64 1 1.4600e-01 2.7665e+05 ; N117 - C63 + 11 12 1 1.1000e-01 2.7313e+05 ; C116 - H115 + 11 13 1 1.1000e-01 2.7313e+05 ; C116 - H114 + 11 14 1 1.4600e-01 2.7665e+05 ; C116 - N113 + 14 15 1 1.3450e-01 4.0016e+05 ; N113 - C112 + 14 71 1 1.4600e-01 2.7665e+05 ; N113 - C56 + 15 16 1 1.2140e-01 5.4225e+05 ; C112 - O111 + 15 17 1 1.3450e-01 4.0016e+05 ; C112 - N110 + 17 18 1 1.4600e-01 2.7665e+05 ; N110 - C109 + 17 73 1 1.4600e-01 2.7665e+05 ; N110 - C54 + 18 19 1 1.1000e-01 2.7313e+05 ; C109 - H108 + 18 20 1 1.1000e-01 2.7313e+05 ; C109 - H107 + 18 21 1 1.4600e-01 2.7665e+05 ; C109 - N106 + 21 22 1 1.3450e-01 4.0016e+05 ; N106 - C105 + 21 80 1 1.4600e-01 2.7665e+05 ; N106 - C47 + 22 23 1 1.2140e-01 5.4225e+05 ; C105 - O104 + 22 24 1 1.3450e-01 4.0016e+05 ; C105 - N103 + 24 25 1 1.4600e-01 2.7665e+05 ; N103 - C102 + 24 82 1 1.4600e-01 2.7665e+05 ; N103 - C45 + 25 26 1 1.1000e-01 2.7313e+05 ; C102 - H101 + 25 27 1 1.1000e-01 2.7313e+05 ; C102 - H100 + 25 28 1 1.4600e-01 2.7665e+05 ; C102 - N99 + 28 29 1 1.3450e-01 4.0016e+05 ; N99 - C98 + 28 89 1 1.4600e-01 2.7665e+05 ; N99 - C38 + 29 30 1 1.2140e-01 5.4225e+05 ; C98 - O97 + 29 31 1 1.3450e-01 4.0016e+05 ; C98 - N96 + 31 32 1 1.4600e-01 2.7665e+05 ; N96 - C95 + 31 91 1 1.4600e-01 2.7665e+05 ; N96 - C36 + 32 33 1 1.1000e-01 2.7313e+05 ; C95 - H94 + 32 34 1 1.1000e-01 2.7313e+05 ; C95 - H93 + 32 35 1 1.4600e-01 2.7665e+05 ; C95 - N92 + 35 36 1 1.3450e-01 4.0016e+05 ; N92 - C91 + 35 98 1 1.4600e-01 2.7665e+05 ; N92 - C29 + 36 37 1 1.2140e-01 5.4225e+05 ; C91 - O90 + 36 38 1 1.3450e-01 4.0016e+05 ; C91 - N89 + 38 39 1 1.4600e-01 2.7665e+05 ; N89 - C88 + 38 100 1 1.4600e-01 2.7665e+05 ; N89 - C27 + 39 40 1 1.1000e-01 2.7313e+05 ; C88 - H87 + 39 41 1 1.1000e-01 2.7313e+05 ; C88 - H86 + 39 42 1 1.4600e-01 2.7665e+05 ; C88 - N85 + 42 43 1 1.3450e-01 4.0016e+05 ; N85 - C84 + 42 107 1 1.4600e-01 2.7665e+05 ; N85 - C20 + 43 44 1 1.2140e-01 5.4225e+05 ; C84 - O83 + 43 45 1 1.3450e-01 4.0016e+05 ; C84 - N82 + 45 46 1 1.4600e-01 2.7665e+05 ; N82 - C81 + 45 109 1 1.4600e-01 2.7665e+05 ; N82 - C18 + 46 47 1 1.1000e-01 2.7313e+05 ; C81 - H80 + 46 48 1 1.1000e-01 2.7313e+05 ; C81 - H79 + 46 49 1 1.4600e-01 2.7665e+05 ; C81 - N78 + 49 50 1 1.4600e-01 2.7665e+05 ; N78 - C77 + 50 51 1 1.1000e-01 2.7313e+05 ; C77 - H76 + 50 52 1 1.4600e-01 2.7665e+05 ; C77 - N75 + 50 56 1 1.5350e-01 2.5363e+05 ; C77 - C71 + 52 53 1 1.3450e-01 4.0016e+05 ; N75 - C74 + 52 112 1 1.4600e-01 2.7665e+05 ; N75 - C15 + 53 54 1 1.2140e-01 5.4225e+05 ; C74 - O73 + 53 55 1 1.3450e-01 4.0016e+05 ; C74 - N72 + 55 56 1 1.4600e-01 2.7665e+05 ; N72 - C71 + 55 58 1 1.4600e-01 2.7665e+05 ; N72 - C69 + 56 57 1 1.1000e-01 2.7313e+05 ; C71 - H70 + 58 59 1 1.1000e-01 2.7313e+05 ; C69 - H68 + 58 60 1 1.1000e-01 2.7313e+05 ; C69 - H67 + 58 61 1 1.4600e-01 2.7665e+05 ; C69 - N66 + 61 62 1 1.4600e-01 2.7665e+05 ; N66 - C65 + 61 125 1 1.3450e-01 4.0016e+05 ; N66 - C2 + 62 63 1 1.1000e-01 2.7313e+05 ; C65 - H64 + 62 64 1 1.5350e-01 2.5363e+05 ; C65 - C63 + 64 65 1 1.1000e-01 2.7313e+05 ; C63 - H62 + 64 66 1 1.4600e-01 2.7665e+05 ; C63 - N61 + 66 67 1 1.4600e-01 2.7665e+05 ; N61 - C60 + 66 125 1 1.3450e-01 4.0016e+05 ; N61 - C2 + 67 68 1 1.1000e-01 2.7313e+05 ; C60 - H59 + 67 69 1 1.1000e-01 2.7313e+05 ; C60 - H58 + 67 70 1 1.4600e-01 2.7665e+05 ; C60 - N57 + 70 71 1 1.4600e-01 2.7665e+05 ; N57 - C56 + 70 123 1 1.3450e-01 4.0016e+05 ; N57 - C4 + 71 72 1 1.1000e-01 2.7313e+05 ; C56 - H55 + 71 73 1 1.5350e-01 2.5363e+05 ; C56 - C54 + 73 74 1 1.1000e-01 2.7313e+05 ; C54 - H53 + 73 75 1 1.4600e-01 2.7665e+05 ; C54 - N52 + 75 76 1 1.4600e-01 2.7665e+05 ; N52 - C51 + 75 123 1 1.3450e-01 4.0016e+05 ; N52 - C4 + 76 77 1 1.1000e-01 2.7313e+05 ; C51 - H50 + 76 78 1 1.1000e-01 2.7313e+05 ; C51 - H49 + 76 79 1 1.4600e-01 2.7665e+05 ; C51 - N48 + 79 80 1 1.4600e-01 2.7665e+05 ; N48 - C47 + 79 121 1 1.3450e-01 4.0016e+05 ; N48 - C6 + 80 81 1 1.1000e-01 2.7313e+05 ; C47 - H46 + 80 82 1 1.5350e-01 2.5363e+05 ; C47 - C45 + 82 83 1 1.1000e-01 2.7313e+05 ; C45 - H44 + 82 84 1 1.4600e-01 2.7665e+05 ; C45 - N43 + 84 85 1 1.4600e-01 2.7665e+05 ; N43 - C42 + 84 121 1 1.3450e-01 4.0016e+05 ; N43 - C6 + 85 86 1 1.1000e-01 2.7313e+05 ; C42 - H41 + 85 87 1 1.1000e-01 2.7313e+05 ; C42 - H40 + 85 88 1 1.4600e-01 2.7665e+05 ; C42 - N39 + 88 89 1 1.4600e-01 2.7665e+05 ; N39 - C38 + 88 119 1 1.3450e-01 4.0016e+05 ; N39 - C8 + 89 90 1 1.1000e-01 2.7313e+05 ; C38 - H37 + 89 91 1 1.5350e-01 2.5363e+05 ; C38 - C36 + 91 92 1 1.1000e-01 2.7313e+05 ; C36 - H35 + 91 93 1 1.4600e-01 2.7665e+05 ; C36 - N34 + 93 94 1 1.4600e-01 2.7665e+05 ; N34 - C33 + 93 119 1 1.3450e-01 4.0016e+05 ; N34 - C8 + 94 95 1 1.1000e-01 2.7313e+05 ; C33 - H32 + 94 96 1 1.1000e-01 2.7313e+05 ; C33 - H31 + 94 97 1 1.4600e-01 2.7665e+05 ; C33 - N30 + 97 98 1 1.4600e-01 2.7665e+05 ; N30 - C29 + 97 117 1 1.3450e-01 4.0016e+05 ; N30 - C10 + 98 99 1 1.1000e-01 2.7313e+05 ; C29 - H28 + 98 100 1 1.5350e-01 2.5363e+05 ; C29 - C27 + 100 101 1 1.1000e-01 2.7313e+05 ; C27 - H26 + 100 102 1 1.4600e-01 2.7665e+05 ; C27 - N25 + 102 103 1 1.4600e-01 2.7665e+05 ; N25 - C24 + 102 117 1 1.3450e-01 4.0016e+05 ; N25 - C10 + 103 104 1 1.1000e-01 2.7313e+05 ; C24 - H23 + 103 105 1 1.1000e-01 2.7313e+05 ; C24 - H22 + 103 106 1 1.4600e-01 2.7665e+05 ; C24 - N21 + 106 107 1 1.4600e-01 2.7665e+05 ; N21 - C20 + 106 115 1 1.3450e-01 4.0016e+05 ; N21 - C12 + 107 108 1 1.1000e-01 2.7313e+05 ; C20 - H19 + 107 109 1 1.5350e-01 2.5363e+05 ; C20 - C18 + 109 110 1 1.1000e-01 2.7313e+05 ; C18 - H17 + 109 111 1 1.4600e-01 2.7665e+05 ; C18 - N16 + 111 112 1 1.4600e-01 2.7665e+05 ; N16 - C15 + 111 115 1 1.3450e-01 4.0016e+05 ; N16 - C12 + 112 113 1 1.1000e-01 2.7313e+05 ; C15 - H14 + 112 114 1 1.1000e-01 2.7313e+05 ; C15 - H13 + 115 116 1 1.2140e-01 5.4225e+05 ; C12 - O11 + 117 118 1 1.2140e-01 5.4225e+05 ; C10 - O9 + 119 120 1 1.2140e-01 5.4225e+05 ; C8 - O7 + 121 122 1 1.2140e-01 5.4225e+05 ; C6 - O5 + 123 124 1 1.2140e-01 5.4225e+05 ; C4 - O3 + 125 126 1 1.2140e-01 5.4225e+05 ; C2 - O1 + +[ pairs ] +; ai aj funct + 1 4 1 ; O - C122 + 1 46 1 ; O - C81 + 1 50 1 ; O - C77 + 1 56 1 ; O - C71 + 2 5 1 ; C - H + 2 6 1 ; C - H121 + 2 7 1 ; C - N120 + 2 45 1 ; C - N82 + 2 47 1 ; C - H80 + 2 48 1 ; C - H79 + 2 51 1 ; C - H76 + 2 52 1 ; C - N75 + 2 55 1 ; C - N72 + 2 57 1 ; C - H70 + 3 8 1 ; N - C119 + 3 46 1 ; N - C81 + 3 51 1 ; N - H76 + 3 52 1 ; N - N75 + 3 53 1 ; N - C74 + 3 58 1 ; N - C69 + 3 62 1 ; N - C65 + 4 9 1 ; C122 - O118 + 4 10 1 ; C122 - N117 + 4 49 1 ; C122 - N78 + 4 50 1 ; C122 - C77 + 4 55 1 ; C122 - N72 + 4 57 1 ; C122 - H70 + 4 61 1 ; C122 - N66 + 4 63 1 ; C122 - H64 + 4 64 1 ; C122 - C63 + 5 8 1 ; H - C119 + 5 56 1 ; H - C71 + 5 62 1 ; H - C65 + 6 8 1 ; H121 - C119 + 6 56 1 ; H121 - C71 + 6 62 1 ; H121 - C65 + 7 11 1 ; N120 - C116 + 7 56 1 ; N120 - C71 + 7 58 1 ; N120 - C69 + 7 65 1 ; N120 - H62 + 7 66 1 ; N120 - N61 + 7 125 1 ; N120 - C2 + 8 12 1 ; C119 - H115 + 8 13 1 ; C119 - H114 + 8 14 1 ; C119 - N113 + 8 61 1 ; C119 - N66 + 8 63 1 ; C119 - H64 + 8 65 1 ; C119 - H62 + 8 66 1 ; C119 - N61 + 9 11 1 ; O118 - C116 + 9 62 1 ; O118 - C65 + 9 64 1 ; O118 - C63 + 10 15 1 ; N117 - C112 + 10 61 1 ; N117 - N66 + 10 63 1 ; N117 - H64 + 10 67 1 ; N117 - C60 + 10 71 1 ; N117 - C56 + 10 125 1 ; N117 - C2 + 11 16 1 ; C116 - O111 + 11 17 1 ; C116 - N110 + 11 62 1 ; C116 - C65 + 11 65 1 ; C116 - H62 + 11 66 1 ; C116 - N61 + 11 70 1 ; C116 - N57 + 11 72 1 ; C116 - H55 + 11 73 1 ; C116 - C54 + 12 15 1 ; H115 - C112 + 12 64 1 ; H115 - C63 + 12 71 1 ; H115 - C56 + 13 15 1 ; H114 - C112 + 13 64 1 ; H114 - C63 + 13 71 1 ; H114 - C56 + 14 18 1 ; N113 - C109 + 14 64 1 ; N113 - C63 + 14 67 1 ; N113 - C60 + 14 74 1 ; N113 - H53 + 14 75 1 ; N113 - N52 + 14 123 1 ; N113 - C4 + 15 19 1 ; C112 - H108 + 15 20 1 ; C112 - H107 + 15 21 1 ; C112 - N106 + 15 70 1 ; C112 - N57 + 15 72 1 ; C112 - H55 + 15 74 1 ; C112 - H53 + 15 75 1 ; C112 - N52 + 16 18 1 ; O111 - C109 + 16 71 1 ; O111 - C56 + 16 73 1 ; O111 - C54 + 17 22 1 ; N110 - C105 + 17 70 1 ; N110 - N57 + 17 72 1 ; N110 - H55 + 17 76 1 ; N110 - C51 + 17 80 1 ; N110 - C47 + 17 123 1 ; N110 - C4 + 18 23 1 ; C109 - O104 + 18 24 1 ; C109 - N103 + 18 71 1 ; C109 - C56 + 18 74 1 ; C109 - H53 + 18 75 1 ; C109 - N52 + 18 79 1 ; C109 - N48 + 18 81 1 ; C109 - H46 + 18 82 1 ; C109 - C45 + 19 22 1 ; H108 - C105 + 19 73 1 ; H108 - C54 + 19 80 1 ; H108 - C47 + 20 22 1 ; H107 - C105 + 20 73 1 ; H107 - C54 + 20 80 1 ; H107 - C47 + 21 25 1 ; N106 - C102 + 21 73 1 ; N106 - C54 + 21 76 1 ; N106 - C51 + 21 83 1 ; N106 - H44 + 21 84 1 ; N106 - N43 + 21 121 1 ; N106 - C6 + 22 26 1 ; C105 - H101 + 22 27 1 ; C105 - H100 + 22 28 1 ; C105 - N99 + 22 79 1 ; C105 - N48 + 22 81 1 ; C105 - H46 + 22 83 1 ; C105 - H44 + 22 84 1 ; C105 - N43 + 23 25 1 ; O104 - C102 + 23 80 1 ; O104 - C47 + 23 82 1 ; O104 - C45 + 24 29 1 ; N103 - C98 + 24 79 1 ; N103 - N48 + 24 81 1 ; N103 - H46 + 24 85 1 ; N103 - C42 + 24 89 1 ; N103 - C38 + 24 121 1 ; N103 - C6 + 25 30 1 ; C102 - O97 + 25 31 1 ; C102 - N96 + 25 80 1 ; C102 - C47 + 25 83 1 ; C102 - H44 + 25 84 1 ; C102 - N43 + 25 88 1 ; C102 - N39 + 25 90 1 ; C102 - H37 + 25 91 1 ; C102 - C36 + 26 29 1 ; H101 - C98 + 26 82 1 ; H101 - C45 + 26 89 1 ; H101 - C38 + 27 29 1 ; H100 - C98 + 27 82 1 ; H100 - C45 + 27 89 1 ; H100 - C38 + 28 32 1 ; N99 - C95 + 28 82 1 ; N99 - C45 + 28 85 1 ; N99 - C42 + 28 92 1 ; N99 - H35 + 28 93 1 ; N99 - N34 + 28 119 1 ; N99 - C8 + 29 33 1 ; C98 - H94 + 29 34 1 ; C98 - H93 + 29 35 1 ; C98 - N92 + 29 88 1 ; C98 - N39 + 29 90 1 ; C98 - H37 + 29 92 1 ; C98 - H35 + 29 93 1 ; C98 - N34 + 30 32 1 ; O97 - C95 + 30 89 1 ; O97 - C38 + 30 91 1 ; O97 - C36 + 31 36 1 ; N96 - C91 + 31 88 1 ; N96 - N39 + 31 90 1 ; N96 - H37 + 31 94 1 ; N96 - C33 + 31 98 1 ; N96 - C29 + 31 119 1 ; N96 - C8 + 32 37 1 ; C95 - O90 + 32 38 1 ; C95 - N89 + 32 89 1 ; C95 - C38 + 32 92 1 ; C95 - H35 + 32 93 1 ; C95 - N34 + 32 97 1 ; C95 - N30 + 32 99 1 ; C95 - H28 + 32 100 1 ; C95 - C27 + 33 36 1 ; H94 - C91 + 33 91 1 ; H94 - C36 + 33 98 1 ; H94 - C29 + 34 36 1 ; H93 - C91 + 34 91 1 ; H93 - C36 + 34 98 1 ; H93 - C29 + 35 39 1 ; N92 - C88 + 35 91 1 ; N92 - C36 + 35 94 1 ; N92 - C33 + 35 101 1 ; N92 - H26 + 35 102 1 ; N92 - N25 + 35 117 1 ; N92 - C10 + 36 40 1 ; C91 - H87 + 36 41 1 ; C91 - H86 + 36 42 1 ; C91 - N85 + 36 97 1 ; C91 - N30 + 36 99 1 ; C91 - H28 + 36 101 1 ; C91 - H26 + 36 102 1 ; C91 - N25 + 37 39 1 ; O90 - C88 + 37 98 1 ; O90 - C29 + 37 100 1 ; O90 - C27 + 38 43 1 ; N89 - C84 + 38 97 1 ; N89 - N30 + 38 99 1 ; N89 - H28 + 38 103 1 ; N89 - C24 + 38 107 1 ; N89 - C20 + 38 117 1 ; N89 - C10 + 39 44 1 ; C88 - O83 + 39 45 1 ; C88 - N82 + 39 98 1 ; C88 - C29 + 39 101 1 ; C88 - H26 + 39 102 1 ; C88 - N25 + 39 106 1 ; C88 - N21 + 39 108 1 ; C88 - H19 + 39 109 1 ; C88 - C18 + 40 43 1 ; H87 - C84 + 40 100 1 ; H87 - C27 + 40 107 1 ; H87 - C20 + 41 43 1 ; H86 - C84 + 41 100 1 ; H86 - C27 + 41 107 1 ; H86 - C20 + 42 46 1 ; N85 - C81 + 42 100 1 ; N85 - C27 + 42 103 1 ; N85 - C24 + 42 110 1 ; N85 - H17 + 42 111 1 ; N85 - N16 + 42 115 1 ; N85 - C12 + 43 47 1 ; C84 - H80 + 43 48 1 ; C84 - H79 + 43 49 1 ; C84 - N78 + 43 106 1 ; C84 - N21 + 43 108 1 ; C84 - H19 + 43 110 1 ; C84 - H17 + 43 111 1 ; C84 - N16 + 44 46 1 ; O83 - C81 + 44 107 1 ; O83 - C20 + 44 109 1 ; O83 - C18 + 45 50 1 ; N82 - C77 + 45 106 1 ; N82 - N21 + 45 108 1 ; N82 - H19 + 45 112 1 ; N82 - C15 + 45 115 1 ; N82 - C12 + 46 51 1 ; C81 - H76 + 46 52 1 ; C81 - N75 + 46 56 1 ; C81 - C71 + 46 107 1 ; C81 - C20 + 46 110 1 ; C81 - H17 + 46 111 1 ; C81 - N16 + 47 50 1 ; H80 - C77 + 47 109 1 ; H80 - C18 + 48 50 1 ; H79 - C77 + 48 109 1 ; H79 - C18 + 49 53 1 ; N78 - C74 + 49 55 1 ; N78 - N72 + 49 57 1 ; N78 - H70 + 49 109 1 ; N78 - C18 + 49 112 1 ; N78 - C15 + 50 54 1 ; C77 - O73 + 50 58 1 ; C77 - C69 + 50 111 1 ; C77 - N16 + 50 113 1 ; C77 - H14 + 50 114 1 ; C77 - H13 + 51 53 1 ; H76 - C74 + 51 55 1 ; H76 - N72 + 51 57 1 ; H76 - H70 + 51 112 1 ; H76 - C15 + 52 57 1 ; N75 - H70 + 52 58 1 ; N75 - C69 + 52 109 1 ; N75 - C18 + 52 115 1 ; N75 - C12 + 53 57 1 ; C74 - H70 + 53 59 1 ; C74 - H68 + 53 60 1 ; C74 - H67 + 53 61 1 ; C74 - N66 + 53 111 1 ; C74 - N16 + 53 113 1 ; C74 - H14 + 53 114 1 ; C74 - H13 + 54 56 1 ; O73 - C71 + 54 58 1 ; O73 - C69 + 54 112 1 ; O73 - C15 + 55 62 1 ; N72 - C65 + 55 112 1 ; N72 - C15 + 55 125 1 ; N72 - C2 + 56 59 1 ; C71 - H68 + 56 60 1 ; C71 - H67 + 56 61 1 ; C71 - N66 + 56 112 1 ; C71 - C15 + 57 58 1 ; H70 - C69 + 58 63 1 ; C69 - H64 + 58 64 1 ; C69 - C63 + 58 66 1 ; C69 - N61 + 58 126 1 ; C69 - O1 + 59 62 1 ; H68 - C65 + 59 125 1 ; H68 - C2 + 60 62 1 ; H67 - C65 + 60 125 1 ; H67 - C2 + 61 65 1 ; N66 - H62 + 61 67 1 ; N66 - C60 + 62 67 1 ; C65 - C60 + 62 126 1 ; C65 - O1 + 63 65 1 ; H64 - H62 + 63 66 1 ; H64 - N61 + 63 125 1 ; H64 - C2 + 64 68 1 ; C63 - H59 + 64 69 1 ; C63 - H58 + 64 70 1 ; C63 - N57 + 64 126 1 ; C63 - O1 + 65 67 1 ; H62 - C60 + 65 125 1 ; H62 - C2 + 66 71 1 ; N61 - C56 + 66 123 1 ; N61 - C4 + 67 72 1 ; C60 - H55 + 67 73 1 ; C60 - C54 + 67 75 1 ; C60 - N52 + 67 124 1 ; C60 - O3 + 67 126 1 ; C60 - O1 + 68 71 1 ; H59 - C56 + 68 123 1 ; H59 - C4 + 68 125 1 ; H59 - C2 + 69 71 1 ; H58 - C56 + 69 123 1 ; H58 - C4 + 69 125 1 ; H58 - C2 + 70 74 1 ; N57 - H53 + 70 76 1 ; N57 - C51 + 70 125 1 ; N57 - C2 + 71 76 1 ; C56 - C51 + 71 124 1 ; C56 - O3 + 72 74 1 ; H55 - H53 + 72 75 1 ; H55 - N52 + 72 123 1 ; H55 - C4 + 73 77 1 ; C54 - H50 + 73 78 1 ; C54 - H49 + 73 79 1 ; C54 - N48 + 73 124 1 ; C54 - O3 + 74 76 1 ; H53 - C51 + 74 123 1 ; H53 - C4 + 75 80 1 ; N52 - C47 + 75 121 1 ; N52 - C6 + 76 81 1 ; C51 - H46 + 76 82 1 ; C51 - C45 + 76 84 1 ; C51 - N43 + 76 122 1 ; C51 - O5 + 76 124 1 ; C51 - O3 + 77 80 1 ; H50 - C47 + 77 121 1 ; H50 - C6 + 77 123 1 ; H50 - C4 + 78 80 1 ; H49 - C47 + 78 121 1 ; H49 - C6 + 78 123 1 ; H49 - C4 + 79 83 1 ; N48 - H44 + 79 85 1 ; N48 - C42 + 79 123 1 ; N48 - C4 + 80 85 1 ; C47 - C42 + 80 122 1 ; C47 - O5 + 81 83 1 ; H46 - H44 + 81 84 1 ; H46 - N43 + 81 121 1 ; H46 - C6 + 82 86 1 ; C45 - H41 + 82 87 1 ; C45 - H40 + 82 88 1 ; C45 - N39 + 82 122 1 ; C45 - O5 + 83 85 1 ; H44 - C42 + 83 121 1 ; H44 - C6 + 84 89 1 ; N43 - C38 + 84 119 1 ; N43 - C8 + 85 90 1 ; C42 - H37 + 85 91 1 ; C42 - C36 + 85 93 1 ; C42 - N34 + 85 120 1 ; C42 - O7 + 85 122 1 ; C42 - O5 + 86 89 1 ; H41 - C38 + 86 119 1 ; H41 - C8 + 86 121 1 ; H41 - C6 + 87 89 1 ; H40 - C38 + 87 119 1 ; H40 - C8 + 87 121 1 ; H40 - C6 + 88 92 1 ; N39 - H35 + 88 94 1 ; N39 - C33 + 88 121 1 ; N39 - C6 + 89 94 1 ; C38 - C33 + 89 120 1 ; C38 - O7 + 90 92 1 ; H37 - H35 + 90 93 1 ; H37 - N34 + 90 119 1 ; H37 - C8 + 91 95 1 ; C36 - H32 + 91 96 1 ; C36 - H31 + 91 97 1 ; C36 - N30 + 91 120 1 ; C36 - O7 + 92 94 1 ; H35 - C33 + 92 119 1 ; H35 - C8 + 93 98 1 ; N34 - C29 + 93 117 1 ; N34 - C10 + 94 99 1 ; C33 - H28 + 94 100 1 ; C33 - C27 + 94 102 1 ; C33 - N25 + 94 118 1 ; C33 - O9 + 94 120 1 ; C33 - O7 + 95 98 1 ; H32 - C29 + 95 117 1 ; H32 - C10 + 95 119 1 ; H32 - C8 + 96 98 1 ; H31 - C29 + 96 117 1 ; H31 - C10 + 96 119 1 ; H31 - C8 + 97 101 1 ; N30 - H26 + 97 103 1 ; N30 - C24 + 97 119 1 ; N30 - C8 + 98 103 1 ; C29 - C24 + 98 118 1 ; C29 - O9 + 99 101 1 ; H28 - H26 + 99 102 1 ; H28 - N25 + 99 117 1 ; H28 - C10 + 100 104 1 ; C27 - H23 + 100 105 1 ; C27 - H22 + 100 106 1 ; C27 - N21 + 100 118 1 ; C27 - O9 + 101 103 1 ; H26 - C24 + 101 117 1 ; H26 - C10 + 102 107 1 ; N25 - C20 + 102 115 1 ; N25 - C12 + 103 108 1 ; C24 - H19 + 103 109 1 ; C24 - C18 + 103 111 1 ; C24 - N16 + 103 116 1 ; C24 - O11 + 103 118 1 ; C24 - O9 + 104 107 1 ; H23 - C20 + 104 115 1 ; H23 - C12 + 104 117 1 ; H23 - C10 + 105 107 1 ; H22 - C20 + 105 115 1 ; H22 - C12 + 105 117 1 ; H22 - C10 + 106 110 1 ; N21 - H17 + 106 112 1 ; N21 - C15 + 106 117 1 ; N21 - C10 + 107 112 1 ; C20 - C15 + 107 116 1 ; C20 - O11 + 108 110 1 ; H19 - H17 + 108 111 1 ; H19 - N16 + 108 115 1 ; H19 - C12 + 109 113 1 ; C18 - H14 + 109 114 1 ; C18 - H13 + 109 116 1 ; C18 - O11 + 110 112 1 ; H17 - C15 + 110 115 1 ; H17 - C12 + 112 116 1 ; C15 - O11 + 113 115 1 ; H14 - C12 + 114 115 1 ; H13 - C12 + +[ angles ] +; ai aj ak funct theta cth + 1 2 3 1 1.2203e+02 6.3455e+02 ; O - C - N + 1 2 49 1 1.2203e+02 6.3455e+02 ; O - C - N78 + 2 3 4 1 1.2135e+02 5.3488e+02 ; C - N - C122 + 2 3 56 1 1.2135e+02 5.3488e+02 ; C - N - C71 + 2 49 46 1 1.2135e+02 5.3488e+02 ; C - N78 - C81 + 2 49 50 1 1.2135e+02 5.3488e+02 ; C - N78 - C77 + 3 2 49 1 1.1338e+02 6.2593e+02 ; N - C - N78 + 3 4 5 1 1.0738e+02 4.2024e+02 ; N - C122 - H + 3 4 6 1 1.0738e+02 4.2024e+02 ; N - C122 - H121 + 3 4 7 1 1.1381e+02 5.7555e+02 ; N - C122 - N120 + 3 56 50 1 1.1213e+02 5.5103e+02 ; N - C71 - C77 + 3 56 55 1 1.1381e+02 5.7555e+02 ; N - C71 - N72 + 3 56 57 1 1.0738e+02 4.2024e+02 ; N - C71 - H70 + 4 3 56 1 1.1556e+02 5.2827e+02 ; C122 - N - C71 + 4 7 8 1 1.2135e+02 5.3488e+02 ; C122 - N120 - C119 + 4 7 62 1 1.1556e+02 5.2827e+02 ; C122 - N120 - C65 + 5 4 6 1 1.0919e+02 3.2635e+02 ; H - C122 - H121 + 5 4 7 1 1.0738e+02 4.2024e+02 ; H - C122 - N120 + 6 4 7 1 1.0738e+02 4.2024e+02 ; H121 - C122 - N120 + 7 8 9 1 1.2203e+02 6.3455e+02 ; N120 - C119 - O118 + 7 8 10 1 1.1338e+02 6.2593e+02 ; N120 - C119 - N117 + 7 62 61 1 1.1381e+02 5.7555e+02 ; N120 - C65 - N66 + 7 62 63 1 1.0738e+02 4.2024e+02 ; N120 - C65 - H64 + 7 62 64 1 1.1213e+02 5.5103e+02 ; N120 - C65 - C63 + 8 7 62 1 1.2135e+02 5.3488e+02 ; C119 - N120 - C65 + 8 10 11 1 1.2135e+02 5.3488e+02 ; C119 - N117 - C116 + 8 10 64 1 1.2135e+02 5.3488e+02 ; C119 - N117 - C63 + 9 8 10 1 1.2203e+02 6.3455e+02 ; O118 - C119 - N117 + 10 11 12 1 1.0738e+02 4.2024e+02 ; N117 - C116 - H115 + 10 11 13 1 1.0738e+02 4.2024e+02 ; N117 - C116 - H114 + 10 11 14 1 1.1381e+02 5.7555e+02 ; N117 - C116 - N113 + 10 64 62 1 1.1213e+02 5.5103e+02 ; N117 - C63 - C65 + 10 64 65 1 1.0738e+02 4.2024e+02 ; N117 - C63 - H62 + 10 64 66 1 1.1381e+02 5.7555e+02 ; N117 - C63 - N61 + 11 10 64 1 1.1556e+02 5.2827e+02 ; C116 - N117 - C63 + 11 14 15 1 1.2135e+02 5.3488e+02 ; C116 - N113 - C112 + 11 14 71 1 1.1556e+02 5.2827e+02 ; C116 - N113 - C56 + 12 11 13 1 1.0919e+02 3.2635e+02 ; H115 - C116 - H114 + 12 11 14 1 1.0738e+02 4.2024e+02 ; H115 - C116 - N113 + 13 11 14 1 1.0738e+02 4.2024e+02 ; H114 - C116 - N113 + 14 15 16 1 1.2203e+02 6.3455e+02 ; N113 - C112 - O111 + 14 15 17 1 1.1338e+02 6.2593e+02 ; N113 - C112 - N110 + 14 71 70 1 1.1381e+02 5.7555e+02 ; N113 - C56 - N57 + 14 71 72 1 1.0738e+02 4.2024e+02 ; N113 - C56 - H55 + 14 71 73 1 1.1213e+02 5.5103e+02 ; N113 - C56 - C54 + 15 14 71 1 1.2135e+02 5.3488e+02 ; C112 - N113 - C56 + 15 17 18 1 1.2135e+02 5.3488e+02 ; C112 - N110 - C109 + 15 17 73 1 1.2135e+02 5.3488e+02 ; C112 - N110 - C54 + 16 15 17 1 1.2203e+02 6.3455e+02 ; O111 - C112 - N110 + 17 18 19 1 1.0738e+02 4.2024e+02 ; N110 - C109 - H108 + 17 18 20 1 1.0738e+02 4.2024e+02 ; N110 - C109 - H107 + 17 18 21 1 1.1381e+02 5.7555e+02 ; N110 - C109 - N106 + 17 73 71 1 1.1213e+02 5.5103e+02 ; N110 - C54 - C56 + 17 73 74 1 1.0738e+02 4.2024e+02 ; N110 - C54 - H53 + 17 73 75 1 1.1381e+02 5.7555e+02 ; N110 - C54 - N52 + 18 17 73 1 1.1556e+02 5.2827e+02 ; C109 - N110 - C54 + 18 21 22 1 1.2135e+02 5.3488e+02 ; C109 - N106 - C105 + 18 21 80 1 1.1556e+02 5.2827e+02 ; C109 - N106 - C47 + 19 18 20 1 1.0919e+02 3.2635e+02 ; H108 - C109 - H107 + 19 18 21 1 1.0738e+02 4.2024e+02 ; H108 - C109 - N106 + 20 18 21 1 1.0738e+02 4.2024e+02 ; H107 - C109 - N106 + 21 22 23 1 1.2203e+02 6.3455e+02 ; N106 - C105 - O104 + 21 22 24 1 1.1338e+02 6.2593e+02 ; N106 - C105 - N103 + 21 80 79 1 1.1381e+02 5.7555e+02 ; N106 - C47 - N48 + 21 80 81 1 1.0738e+02 4.2024e+02 ; N106 - C47 - H46 + 21 80 82 1 1.1213e+02 5.5103e+02 ; N106 - C47 - C45 + 22 21 80 1 1.2135e+02 5.3488e+02 ; C105 - N106 - C47 + 22 24 25 1 1.2135e+02 5.3488e+02 ; C105 - N103 - C102 + 22 24 82 1 1.2135e+02 5.3488e+02 ; C105 - N103 - C45 + 23 22 24 1 1.2203e+02 6.3455e+02 ; O104 - C105 - N103 + 24 25 26 1 1.0738e+02 4.2024e+02 ; N103 - C102 - H101 + 24 25 27 1 1.0738e+02 4.2024e+02 ; N103 - C102 - H100 + 24 25 28 1 1.1381e+02 5.7555e+02 ; N103 - C102 - N99 + 24 82 80 1 1.1213e+02 5.5103e+02 ; N103 - C45 - C47 + 24 82 83 1 1.0738e+02 4.2024e+02 ; N103 - C45 - H44 + 24 82 84 1 1.1381e+02 5.7555e+02 ; N103 - C45 - N43 + 25 24 82 1 1.1556e+02 5.2827e+02 ; C102 - N103 - C45 + 25 28 29 1 1.2135e+02 5.3488e+02 ; C102 - N99 - C98 + 25 28 89 1 1.1556e+02 5.2827e+02 ; C102 - N99 - C38 + 26 25 27 1 1.0919e+02 3.2635e+02 ; H101 - C102 - H100 + 26 25 28 1 1.0738e+02 4.2024e+02 ; H101 - C102 - N99 + 27 25 28 1 1.0738e+02 4.2024e+02 ; H100 - C102 - N99 + 28 29 30 1 1.2203e+02 6.3455e+02 ; N99 - C98 - O97 + 28 29 31 1 1.1338e+02 6.2593e+02 ; N99 - C98 - N96 + 28 89 88 1 1.1381e+02 5.7555e+02 ; N99 - C38 - N39 + 28 89 90 1 1.0738e+02 4.2024e+02 ; N99 - C38 - H37 + 28 89 91 1 1.1213e+02 5.5103e+02 ; N99 - C38 - C36 + 29 28 89 1 1.2135e+02 5.3488e+02 ; C98 - N99 - C38 + 29 31 32 1 1.2135e+02 5.3488e+02 ; C98 - N96 - C95 + 29 31 91 1 1.2135e+02 5.3488e+02 ; C98 - N96 - C36 + 30 29 31 1 1.2203e+02 6.3455e+02 ; O97 - C98 - N96 + 31 32 33 1 1.0738e+02 4.2024e+02 ; N96 - C95 - H94 + 31 32 34 1 1.0738e+02 4.2024e+02 ; N96 - C95 - H93 + 31 32 35 1 1.1381e+02 5.7555e+02 ; N96 - C95 - N92 + 31 91 89 1 1.1213e+02 5.5103e+02 ; N96 - C36 - C38 + 31 91 92 1 1.0738e+02 4.2024e+02 ; N96 - C36 - H35 + 31 91 93 1 1.1381e+02 5.7555e+02 ; N96 - C36 - N34 + 32 31 91 1 1.1556e+02 5.2827e+02 ; C95 - N96 - C36 + 32 35 36 1 1.2135e+02 5.3488e+02 ; C95 - N92 - C91 + 32 35 98 1 1.1556e+02 5.2827e+02 ; C95 - N92 - C29 + 33 32 34 1 1.0919e+02 3.2635e+02 ; H94 - C95 - H93 + 33 32 35 1 1.0738e+02 4.2024e+02 ; H94 - C95 - N92 + 34 32 35 1 1.0738e+02 4.2024e+02 ; H93 - C95 - N92 + 35 36 37 1 1.2203e+02 6.3455e+02 ; N92 - C91 - O90 + 35 36 38 1 1.1338e+02 6.2593e+02 ; N92 - C91 - N89 + 35 98 97 1 1.1381e+02 5.7555e+02 ; N92 - C29 - N30 + 35 98 99 1 1.0738e+02 4.2024e+02 ; N92 - C29 - H28 + 35 98 100 1 1.1213e+02 5.5103e+02 ; N92 - C29 - C27 + 36 35 98 1 1.2135e+02 5.3488e+02 ; C91 - N92 - C29 + 36 38 39 1 1.2135e+02 5.3488e+02 ; C91 - N89 - C88 + 36 38 100 1 1.2135e+02 5.3488e+02 ; C91 - N89 - C27 + 37 36 38 1 1.2203e+02 6.3455e+02 ; O90 - C91 - N89 + 38 39 40 1 1.0738e+02 4.2024e+02 ; N89 - C88 - H87 + 38 39 41 1 1.0738e+02 4.2024e+02 ; N89 - C88 - H86 + 38 39 42 1 1.1381e+02 5.7555e+02 ; N89 - C88 - N85 + 38 100 98 1 1.1213e+02 5.5103e+02 ; N89 - C27 - C29 + 38 100 101 1 1.0738e+02 4.2024e+02 ; N89 - C27 - H26 + 38 100 102 1 1.1381e+02 5.7555e+02 ; N89 - C27 - N25 + 39 38 100 1 1.1556e+02 5.2827e+02 ; C88 - N89 - C27 + 39 42 43 1 1.2135e+02 5.3488e+02 ; C88 - N85 - C84 + 39 42 107 1 1.1556e+02 5.2827e+02 ; C88 - N85 - C20 + 40 39 41 1 1.0919e+02 3.2635e+02 ; H87 - C88 - H86 + 40 39 42 1 1.0738e+02 4.2024e+02 ; H87 - C88 - N85 + 41 39 42 1 1.0738e+02 4.2024e+02 ; H86 - C88 - N85 + 42 43 44 1 1.2203e+02 6.3455e+02 ; N85 - C84 - O83 + 42 43 45 1 1.1338e+02 6.2593e+02 ; N85 - C84 - N82 + 42 107 106 1 1.1381e+02 5.7555e+02 ; N85 - C20 - N21 + 42 107 108 1 1.0738e+02 4.2024e+02 ; N85 - C20 - H19 + 42 107 109 1 1.1213e+02 5.5103e+02 ; N85 - C20 - C18 + 43 42 107 1 1.2135e+02 5.3488e+02 ; C84 - N85 - C20 + 43 45 46 1 1.2135e+02 5.3488e+02 ; C84 - N82 - C81 + 43 45 109 1 1.2135e+02 5.3488e+02 ; C84 - N82 - C18 + 44 43 45 1 1.2203e+02 6.3455e+02 ; O83 - C84 - N82 + 45 46 47 1 1.0738e+02 4.2024e+02 ; N82 - C81 - H80 + 45 46 48 1 1.0738e+02 4.2024e+02 ; N82 - C81 - H79 + 45 46 49 1 1.1381e+02 5.7555e+02 ; N82 - C81 - N78 + 45 109 107 1 1.1213e+02 5.5103e+02 ; N82 - C18 - C20 + 45 109 110 1 1.0738e+02 4.2024e+02 ; N82 - C18 - H17 + 45 109 111 1 1.1381e+02 5.7555e+02 ; N82 - C18 - N16 + 46 45 109 1 1.1556e+02 5.2827e+02 ; C81 - N82 - C18 + 46 49 50 1 1.1556e+02 5.2827e+02 ; C81 - N78 - C77 + 47 46 48 1 1.0919e+02 3.2635e+02 ; H80 - C81 - H79 + 47 46 49 1 1.0738e+02 4.2024e+02 ; H80 - C81 - N78 + 48 46 49 1 1.0738e+02 4.2024e+02 ; H79 - C81 - N78 + 49 50 51 1 1.0738e+02 4.2024e+02 ; N78 - C77 - H76 + 49 50 52 1 1.1381e+02 5.7555e+02 ; N78 - C77 - N75 + 49 50 56 1 1.1213e+02 5.5103e+02 ; N78 - C77 - C71 + 50 52 53 1 1.2135e+02 5.3488e+02 ; C77 - N75 - C74 + 50 52 112 1 1.1556e+02 5.2827e+02 ; C77 - N75 - C15 + 50 56 55 1 1.1213e+02 5.5103e+02 ; C77 - C71 - N72 + 50 56 57 1 1.1159e+02 3.8510e+02 ; C77 - C71 - H70 + 51 50 52 1 1.0738e+02 4.2024e+02 ; H76 - C77 - N75 + 51 50 56 1 1.1159e+02 3.8510e+02 ; H76 - C77 - C71 + 52 50 56 1 1.1213e+02 5.5103e+02 ; N75 - C77 - C71 + 52 53 54 1 1.2203e+02 6.3455e+02 ; N75 - C74 - O73 + 52 53 55 1 1.1338e+02 6.2593e+02 ; N75 - C74 - N72 + 52 112 111 1 1.1381e+02 5.7555e+02 ; N75 - C15 - N16 + 52 112 113 1 1.0738e+02 4.2024e+02 ; N75 - C15 - H14 + 52 112 114 1 1.0738e+02 4.2024e+02 ; N75 - C15 - H13 + 53 52 112 1 1.2135e+02 5.3488e+02 ; C74 - N75 - C15 + 53 55 56 1 1.2135e+02 5.3488e+02 ; C74 - N72 - C71 + 53 55 58 1 1.2135e+02 5.3488e+02 ; C74 - N72 - C69 + 54 53 55 1 1.2203e+02 6.3455e+02 ; O73 - C74 - N72 + 55 56 57 1 1.0738e+02 4.2024e+02 ; N72 - C71 - H70 + 55 58 59 1 1.0738e+02 4.2024e+02 ; N72 - C69 - H68 + 55 58 60 1 1.0738e+02 4.2024e+02 ; N72 - C69 - H67 + 55 58 61 1 1.1381e+02 5.7555e+02 ; N72 - C69 - N66 + 56 55 58 1 1.1556e+02 5.2827e+02 ; C71 - N72 - C69 + 58 61 62 1 1.1556e+02 5.2827e+02 ; C69 - N66 - C65 + 58 61 125 1 1.2135e+02 5.3488e+02 ; C69 - N66 - C2 + 59 58 60 1 1.0919e+02 3.2635e+02 ; H68 - C69 - H67 + 59 58 61 1 1.0738e+02 4.2024e+02 ; H68 - C69 - N66 + 60 58 61 1 1.0738e+02 4.2024e+02 ; H67 - C69 - N66 + 61 62 63 1 1.0738e+02 4.2024e+02 ; N66 - C65 - H64 + 61 62 64 1 1.1213e+02 5.5103e+02 ; N66 - C65 - C63 + 61 125 66 1 1.1338e+02 6.2593e+02 ; N66 - C2 - N61 + 61 125 126 1 1.2203e+02 6.3455e+02 ; N66 - C2 - O1 + 62 61 125 1 1.2135e+02 5.3488e+02 ; C65 - N66 - C2 + 62 64 65 1 1.1159e+02 3.8510e+02 ; C65 - C63 - H62 + 62 64 66 1 1.1213e+02 5.5103e+02 ; C65 - C63 - N61 + 63 62 64 1 1.1159e+02 3.8510e+02 ; H64 - C65 - C63 + 64 66 67 1 1.1556e+02 5.2827e+02 ; C63 - N61 - C60 + 64 66 125 1 1.2135e+02 5.3488e+02 ; C63 - N61 - C2 + 65 64 66 1 1.0738e+02 4.2024e+02 ; H62 - C63 - N61 + 66 67 68 1 1.0738e+02 4.2024e+02 ; N61 - C60 - H59 + 66 67 69 1 1.0738e+02 4.2024e+02 ; N61 - C60 - H58 + 66 67 70 1 1.1381e+02 5.7555e+02 ; N61 - C60 - N57 + 66 125 126 1 1.2203e+02 6.3455e+02 ; N61 - C2 - O1 + 67 66 125 1 1.2135e+02 5.3488e+02 ; C60 - N61 - C2 + 67 70 71 1 1.1556e+02 5.2827e+02 ; C60 - N57 - C56 + 67 70 123 1 1.2135e+02 5.3488e+02 ; C60 - N57 - C4 + 68 67 69 1 1.0919e+02 3.2635e+02 ; H59 - C60 - H58 + 68 67 70 1 1.0738e+02 4.2024e+02 ; H59 - C60 - N57 + 69 67 70 1 1.0738e+02 4.2024e+02 ; H58 - C60 - N57 + 70 71 72 1 1.0738e+02 4.2024e+02 ; N57 - C56 - H55 + 70 71 73 1 1.1213e+02 5.5103e+02 ; N57 - C56 - C54 + 70 123 75 1 1.1338e+02 6.2593e+02 ; N57 - C4 - N52 + 70 123 124 1 1.2203e+02 6.3455e+02 ; N57 - C4 - O3 + 71 70 123 1 1.2135e+02 5.3488e+02 ; C56 - N57 - C4 + 71 73 74 1 1.1159e+02 3.8510e+02 ; C56 - C54 - H53 + 71 73 75 1 1.1213e+02 5.5103e+02 ; C56 - C54 - N52 + 72 71 73 1 1.1159e+02 3.8510e+02 ; H55 - C56 - C54 + 73 75 76 1 1.1556e+02 5.2827e+02 ; C54 - N52 - C51 + 73 75 123 1 1.2135e+02 5.3488e+02 ; C54 - N52 - C4 + 74 73 75 1 1.0738e+02 4.2024e+02 ; H53 - C54 - N52 + 75 76 77 1 1.0738e+02 4.2024e+02 ; N52 - C51 - H50 + 75 76 78 1 1.0738e+02 4.2024e+02 ; N52 - C51 - H49 + 75 76 79 1 1.1381e+02 5.7555e+02 ; N52 - C51 - N48 + 75 123 124 1 1.2203e+02 6.3455e+02 ; N52 - C4 - O3 + 76 75 123 1 1.2135e+02 5.3488e+02 ; C51 - N52 - C4 + 76 79 80 1 1.1556e+02 5.2827e+02 ; C51 - N48 - C47 + 76 79 121 1 1.2135e+02 5.3488e+02 ; C51 - N48 - C6 + 77 76 78 1 1.0919e+02 3.2635e+02 ; H50 - C51 - H49 + 77 76 79 1 1.0738e+02 4.2024e+02 ; H50 - C51 - N48 + 78 76 79 1 1.0738e+02 4.2024e+02 ; H49 - C51 - N48 + 79 80 81 1 1.0738e+02 4.2024e+02 ; N48 - C47 - H46 + 79 80 82 1 1.1213e+02 5.5103e+02 ; N48 - C47 - C45 + 79 121 84 1 1.1338e+02 6.2593e+02 ; N48 - C6 - N43 + 79 121 122 1 1.2203e+02 6.3455e+02 ; N48 - C6 - O5 + 80 79 121 1 1.2135e+02 5.3488e+02 ; C47 - N48 - C6 + 80 82 83 1 1.1159e+02 3.8510e+02 ; C47 - C45 - H44 + 80 82 84 1 1.1213e+02 5.5103e+02 ; C47 - C45 - N43 + 81 80 82 1 1.1159e+02 3.8510e+02 ; H46 - C47 - C45 + 82 84 85 1 1.1556e+02 5.2827e+02 ; C45 - N43 - C42 + 82 84 121 1 1.2135e+02 5.3488e+02 ; C45 - N43 - C6 + 83 82 84 1 1.0738e+02 4.2024e+02 ; H44 - C45 - N43 + 84 85 86 1 1.0738e+02 4.2024e+02 ; N43 - C42 - H41 + 84 85 87 1 1.0738e+02 4.2024e+02 ; N43 - C42 - H40 + 84 85 88 1 1.1381e+02 5.7555e+02 ; N43 - C42 - N39 + 84 121 122 1 1.2203e+02 6.3455e+02 ; N43 - C6 - O5 + 85 84 121 1 1.2135e+02 5.3488e+02 ; C42 - N43 - C6 + 85 88 89 1 1.1556e+02 5.2827e+02 ; C42 - N39 - C38 + 85 88 119 1 1.2135e+02 5.3488e+02 ; C42 - N39 - C8 + 86 85 87 1 1.0919e+02 3.2635e+02 ; H41 - C42 - H40 + 86 85 88 1 1.0738e+02 4.2024e+02 ; H41 - C42 - N39 + 87 85 88 1 1.0738e+02 4.2024e+02 ; H40 - C42 - N39 + 88 89 90 1 1.0738e+02 4.2024e+02 ; N39 - C38 - H37 + 88 89 91 1 1.1213e+02 5.5103e+02 ; N39 - C38 - C36 + 88 119 93 1 1.1338e+02 6.2593e+02 ; N39 - C8 - N34 + 88 119 120 1 1.2203e+02 6.3455e+02 ; N39 - C8 - O7 + 89 88 119 1 1.2135e+02 5.3488e+02 ; C38 - N39 - C8 + 89 91 92 1 1.1159e+02 3.8510e+02 ; C38 - C36 - H35 + 89 91 93 1 1.1213e+02 5.5103e+02 ; C38 - C36 - N34 + 90 89 91 1 1.1159e+02 3.8510e+02 ; H37 - C38 - C36 + 91 93 94 1 1.1556e+02 5.2827e+02 ; C36 - N34 - C33 + 91 93 119 1 1.2135e+02 5.3488e+02 ; C36 - N34 - C8 + 92 91 93 1 1.0738e+02 4.2024e+02 ; H35 - C36 - N34 + 93 94 95 1 1.0738e+02 4.2024e+02 ; N34 - C33 - H32 + 93 94 96 1 1.0738e+02 4.2024e+02 ; N34 - C33 - H31 + 93 94 97 1 1.1381e+02 5.7555e+02 ; N34 - C33 - N30 + 93 119 120 1 1.2203e+02 6.3455e+02 ; N34 - C8 - O7 + 94 93 119 1 1.2135e+02 5.3488e+02 ; C33 - N34 - C8 + 94 97 98 1 1.1556e+02 5.2827e+02 ; C33 - N30 - C29 + 94 97 117 1 1.2135e+02 5.3488e+02 ; C33 - N30 - C10 + 95 94 96 1 1.0919e+02 3.2635e+02 ; H32 - C33 - H31 + 95 94 97 1 1.0738e+02 4.2024e+02 ; H32 - C33 - N30 + 96 94 97 1 1.0738e+02 4.2024e+02 ; H31 - C33 - N30 + 97 98 99 1 1.0738e+02 4.2024e+02 ; N30 - C29 - H28 + 97 98 100 1 1.1213e+02 5.5103e+02 ; N30 - C29 - C27 + 97 117 102 1 1.1338e+02 6.2593e+02 ; N30 - C10 - N25 + 97 117 118 1 1.2203e+02 6.3455e+02 ; N30 - C10 - O9 + 98 97 117 1 1.2135e+02 5.3488e+02 ; C29 - N30 - C10 + 98 100 101 1 1.1159e+02 3.8510e+02 ; C29 - C27 - H26 + 98 100 102 1 1.1213e+02 5.5103e+02 ; C29 - C27 - N25 + 99 98 100 1 1.1159e+02 3.8510e+02 ; H28 - C29 - C27 + 100 102 103 1 1.1556e+02 5.2827e+02 ; C27 - N25 - C24 + 100 102 117 1 1.2135e+02 5.3488e+02 ; C27 - N25 - C10 + 101 100 102 1 1.0738e+02 4.2024e+02 ; H26 - C27 - N25 + 102 103 104 1 1.0738e+02 4.2024e+02 ; N25 - C24 - H23 + 102 103 105 1 1.0738e+02 4.2024e+02 ; N25 - C24 - H22 + 102 103 106 1 1.1381e+02 5.7555e+02 ; N25 - C24 - N21 + 102 117 118 1 1.2203e+02 6.3455e+02 ; N25 - C10 - O9 + 103 102 117 1 1.2135e+02 5.3488e+02 ; C24 - N25 - C10 + 103 106 107 1 1.1556e+02 5.2827e+02 ; C24 - N21 - C20 + 103 106 115 1 1.2135e+02 5.3488e+02 ; C24 - N21 - C12 + 104 103 105 1 1.0919e+02 3.2635e+02 ; H23 - C24 - H22 + 104 103 106 1 1.0738e+02 4.2024e+02 ; H23 - C24 - N21 + 105 103 106 1 1.0738e+02 4.2024e+02 ; H22 - C24 - N21 + 106 107 108 1 1.0738e+02 4.2024e+02 ; N21 - C20 - H19 + 106 107 109 1 1.1213e+02 5.5103e+02 ; N21 - C20 - C18 + 106 115 111 1 1.1338e+02 6.2593e+02 ; N21 - C12 - N16 + 106 115 116 1 1.2203e+02 6.3455e+02 ; N21 - C12 - O11 + 107 106 115 1 1.2135e+02 5.3488e+02 ; C20 - N21 - C12 + 107 109 110 1 1.1159e+02 3.8510e+02 ; C20 - C18 - H17 + 107 109 111 1 1.1213e+02 5.5103e+02 ; C20 - C18 - N16 + 108 107 109 1 1.1159e+02 3.8510e+02 ; H19 - C20 - C18 + 109 111 112 1 1.1556e+02 5.2827e+02 ; C18 - N16 - C15 + 109 111 115 1 1.2135e+02 5.3488e+02 ; C18 - N16 - C12 + 110 109 111 1 1.0738e+02 4.2024e+02 ; H17 - C18 - N16 + 111 112 113 1 1.0738e+02 4.2024e+02 ; N16 - C15 - H14 + 111 112 114 1 1.0738e+02 4.2024e+02 ; N16 - C15 - H13 + 111 115 116 1 1.2203e+02 6.3455e+02 ; N16 - C12 - O11 + 112 111 115 1 1.2135e+02 5.3488e+02 ; C15 - N16 - C12 + 113 112 114 1 1.0919e+02 3.2635e+02 ; H14 - C15 - H13 + +[ dihedrals ] ; propers +; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet +; i j k l func C0 C1 C2 C3 C4 C5 + 1 2 3 4 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; O- C- N- C122 + 1 2 3 56 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; O- C- N- C71 + 1 2 49 46 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; O- C- N78- C81 + 1 2 49 50 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; O- C- N78- C77 + 2 3 4 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N- C122- H + 2 3 4 6 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N- C122- H121 + 2 3 4 7 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N- C122- N120 + 2 3 56 50 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C- N- C71- C77 + 2 3 56 55 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N- C71- N72 + 2 3 56 57 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N- C71- H70 + 2 49 46 45 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N78- C81- N82 + 2 49 46 47 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N78- C81- H80 + 2 49 46 48 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N78- C81- H79 + 2 49 50 51 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N78- C77- H76 + 2 49 50 52 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- N78- C77- N75 + 2 49 50 56 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C- N78- C77- C71 + 3 2 49 46 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N- C- N78- C81 + 3 2 49 50 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N- C- N78- C77 + 3 4 7 8 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- C122- N120- C119 + 3 4 7 62 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- C122- N120- C65 + 3 56 50 49 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- C71- C77- N78 + 3 56 50 51 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- C71- C77- H76 + 3 56 50 52 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- C71- C77- N75 + 3 56 55 53 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- C71- N72- C74 + 3 56 55 58 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- C71- N72- C69 + 4 3 2 49 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C122- N- C- N78 + 4 3 56 50 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N- C71- C77 + 4 3 56 55 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N- C71- N72 + 4 3 56 57 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N- C71- H70 + 4 7 8 9 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C122- N120- C119- O118 + 4 7 8 10 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C122- N120- C119- N117 + 4 7 62 61 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N120- C65- N66 + 4 7 62 63 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N120- C65- H64 + 4 7 62 64 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C122- N120- C65- C63 + 5 4 3 56 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C122- N- C71 + 5 4 7 8 3 0.00000 0.00000 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0.00000 0.00000 ; H37- C38- C36- N34 + 91 89 88 119 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C36- C38- N39- C8 + 91 93 94 95 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C36- N34- C33- H32 + 91 93 94 96 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C36- N34- C33- H31 + 91 93 94 97 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C36- N34- C33- N30 + 91 93 119 120 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C36- N34- C8- O7 + 92 91 93 94 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H35- C36- N34- C33 + 92 91 93 119 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H35- C36- N34- C8 + 93 94 97 98 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N34- C33- N30- C29 + 93 94 97 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N34- C33- N30- C10 + 94 93 119 120 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C33- N34- C8- O7 + 94 97 98 99 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C33- N30- C29- H28 + 94 97 98 100 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C33- N30- C29- C27 + 94 97 117 102 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C33- N30- C10- N25 + 94 97 117 118 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C33- N30- C10- O9 + 95 94 93 119 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H32- C33- N34- C8 + 95 94 97 98 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H32- C33- N30- C29 + 95 94 97 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H32- C33- N30- C10 + 96 94 93 119 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H31- C33- N34- C8 + 96 94 97 98 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H31- C33- N30- C29 + 96 94 97 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H31- C33- N30- C10 + 97 94 93 119 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N30- C33- N34- C8 + 97 98 100 101 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N30- C29- C27- H26 + 97 98 100 102 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N30- C29- C27- N25 + 97 117 102 100 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N30- C10- N25- C27 + 97 117 102 103 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N30- C10- N25- C24 + 98 97 117 102 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C29- N30- C10- N25 + 98 97 117 118 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C29- N30- C10- O9 + 98 100 102 103 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C29- C27- N25- C24 + 98 100 102 117 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C29- C27- N25- C10 + 99 98 97 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H28- C29- N30- C10 + 99 98 100 101 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H28- C29- C27- H26 + 99 98 100 102 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H28- C29- C27- N25 + 100 98 97 117 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C27- C29- N30- C10 + 100 102 103 104 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C27- N25- C24- H23 + 100 102 103 105 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C27- N25- C24- H22 + 100 102 103 106 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C27- N25- C24- N21 + 100 102 117 118 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C27- N25- C10- O9 + 101 100 102 103 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H26- C27- N25- C24 + 101 100 102 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H26- C27- N25- C10 + 102 103 106 107 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N25- C24- N21- C20 + 102 103 106 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N25- C24- N21- C12 + 103 102 117 118 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C24- N25- C10- O9 + 103 106 107 108 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C24- N21- C20- H19 + 103 106 107 109 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C24- N21- C20- C18 + 103 106 115 111 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C24- N21- C12- N16 + 103 106 115 116 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C24- N21- C12- O11 + 104 103 102 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H23- C24- N25- C10 + 104 103 106 107 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H23- C24- N21- C20 + 104 103 106 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H23- C24- N21- C12 + 105 103 102 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H22- C24- N25- C10 + 105 103 106 107 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H22- C24- N21- C20 + 105 103 106 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H22- C24- N21- C12 + 106 103 102 117 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N21- C24- N25- C10 + 106 107 109 110 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N21- C20- C18- H17 + 106 107 109 111 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N21- C20- C18- N16 + 106 115 111 109 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N21- C12- N16- C18 + 106 115 111 112 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; N21- C12- N16- C15 + 107 106 115 111 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C20- N21- C12- N16 + 107 106 115 116 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C20- N21- C12- O11 + 107 109 111 112 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C20- C18- N16- C15 + 107 109 111 115 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C20- C18- N16- C12 + 108 107 106 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H19- C20- N21- C12 + 108 107 109 110 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H19- C20- C18- H17 + 108 107 109 111 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H19- C20- C18- N16 + 109 107 106 115 3 2.84512 -4.10032 16.73600 2.51040 -16.73600 0.00000 ; C18- C20- N21- C12 + 109 111 112 113 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C18- N16- C15- H14 + 109 111 112 114 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C18- N16- C15- H13 + 109 111 115 116 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C18- N16- C12- O11 + 110 109 111 112 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H17- C18- N16- C15 + 110 109 111 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H17- C18- N16- C12 + 112 111 115 116 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C15- N16- C12- O11 + 113 112 111 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H14- C15- N16- C12 + 114 112 111 115 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H13- C15- N16- C12 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 1 2 49 3 1 180.00 43.93200 2 ; O- C- N78- N + 2 4 3 56 1 180.00 4.60240 2 ; C- C122- N- C71 + 2 46 49 50 1 180.00 4.60240 2 ; C- C81- N78- C77 + 7 10 8 9 1 180.00 43.93200 2 ; N120- N117- C119- O118 + 8 4 7 62 1 180.00 4.60240 2 ; C119- C122- N120- C65 + 8 11 10 64 1 180.00 4.60240 2 ; C119- C116- N117- C63 + 14 17 15 16 1 180.00 43.93200 2 ; N113- N110- C112- O111 + 15 11 14 71 1 180.00 4.60240 2 ; C112- C116- N113- C56 + 15 18 17 73 1 180.00 4.60240 2 ; C112- C109- N110- C54 + 21 24 22 23 1 180.00 43.93200 2 ; N106- N103- C105- O104 + 22 18 21 80 1 180.00 4.60240 2 ; C105- C109- N106- C47 + 22 25 24 82 1 180.00 4.60240 2 ; C105- C102- N103- C45 + 28 31 29 30 1 180.00 43.93200 2 ; N99- N96- C98- O97 + 29 25 28 89 1 180.00 4.60240 2 ; C98- C102- N99- C38 + 29 32 31 91 1 180.00 4.60240 2 ; C98- C95- N96- C36 + 35 38 36 37 1 180.00 43.93200 2 ; N92- N89- C91- O90 + 36 32 35 98 1 180.00 4.60240 2 ; C91- C95- N92- C29 + 36 39 38 100 1 180.00 4.60240 2 ; C91- C88- N89- C27 + 42 45 43 44 1 180.00 43.93200 2 ; N85- N82- C84- O83 + 43 39 42 107 1 180.00 4.60240 2 ; C84- C88- N85- C20 + 43 46 45 109 1 180.00 4.60240 2 ; C84- C81- N82- C18 + 52 55 53 54 1 180.00 43.93200 2 ; N75- N72- C74- O73 + 53 50 52 112 1 180.00 4.60240 2 ; C74- C77- N75- C15 + 53 56 55 58 1 180.00 4.60240 2 ; C74- C71- N72- C69 + 61 66 125 126 1 180.00 43.93200 2 ; N66- N61- C2- O1 + 70 75 123 124 1 180.00 43.93200 2 ; N57- N52- C4- O3 + 79 84 121 122 1 180.00 43.93200 2 ; N48- N43- C6- O5 + 88 93 119 120 1 180.00 43.93200 2 ; N39- N34- C8- O7 + 97 102 117 118 1 180.00 43.93200 2 ; N30- N25- C10- O9 + 106 111 115 116 1 180.00 43.93200 2 ; N21- N16- C12- O11 + 115 103 106 107 1 180.00 4.60240 2 ; C12- C24- N21- C20 + 115 109 111 112 1 180.00 4.60240 2 ; C12- C18- N16- C15 + 117 94 97 98 1 180.00 4.60240 2 ; C10- C33- N30- C29 + 117 100 102 103 1 180.00 4.60240 2 ; C10- C27- N25- C24 + 119 85 88 89 1 180.00 4.60240 2 ; C8- C42- N39- C38 + 119 91 93 94 1 180.00 4.60240 2 ; C8- C36- N34- C33 + 121 76 79 80 1 180.00 4.60240 2 ; C6- C51- N48- C47 + 121 82 84 85 1 180.00 4.60240 2 ; C6- C45- N43- C42 + 123 67 70 71 1 180.00 4.60240 2 ; C4- C60- N57- C56 + 123 73 75 76 1 180.00 4.60240 2 ; C4- C54- N52- C51 + 125 58 61 62 1 180.00 4.60240 2 ; C2- C69- N66- C65 + 125 64 66 67 1 180.00 4.60240 2 ; C2- C63- N61- C60 diff --git a/ensemble_md/data/CB7-10/complex/params.yaml b/ensemble_md/data/CB7-10/complex/params.yaml new file mode 100644 index 00000000..9d680af9 --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/params.yaml @@ -0,0 +1,32 @@ +# Section 1: GROMACS executable +gmx_executable: 'gmx' + +# Section 2: Simulation inputs +gro: 'complex.gro' +top: 'complex.top' +mdp: 'expanded.mdp' + +# Section 2: EEXE parameters +n_sim: 4 +n_iter: 12500 +s: 9 +nst_sim: 2000 +proposal: 'exhaustive' +w_combine: +N_cutoff: -1 +runtime_args: {'-nt': '16', '-ntmpi': '1'} +grompp_args: {'-maxwarn': '1'} + +# Section 3: Output settings +verbose: True +n_ckpt: 100 + +# Section 4: Data analysis +msm: False +free_energy: True +df_spacing: 1 +df_method: "MBAR" +err_method: 'bootstrap' +n_bootstrap: 50 +seed: 0 +subsampling_avg: True diff --git a/ensemble_md/data/CB7-10/complex/weight_updating.mdp b/ensemble_md/data/CB7-10/complex/weight_updating.mdp new file mode 100644 index 00000000..1903efe8 --- /dev/null +++ b/ensemble_md/data/CB7-10/complex/weight_updating.mdp @@ -0,0 +1,123 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +nstcomm = 10 + +; Output control +nstlog = 10 +nstcalcenergy = 10 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +ns_type = grid +pbc = xyz +rlist = 1.3 + +; Electrostatics +coulombtype = PME-switch +rcoulomb_switch = 0.88 +rcoulomb = 0.9 + +; van der Waals +vdw_type = switch +rvdw_switch = 0.85 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 + +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = yes + +; Temperature coupling +tcoupl = nose-hoover +nsttcouple = 10 +tc_grps = System +tau_t = 1.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = shake +shake_tol = 1e-05 + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +sc_sigma = 0.5 +couple_moltype = MOL +couple_lambda0 = vdw-q +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 10 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +lmc_seed = -1 +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +wl_scale = 0.8 +wl_ratio = 0.7 +init_wl_delta = 10 + +; expanded ensemble variables +nstexpanded = 10 +lmc_stats = wang-landau +lmc_move = metropolized-gibbs +lmc_weights_equil = wl-delta +weight_equil_wl_delta = 0.001 +wl_oneovert = yes + +; lambda-states = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + +coul_lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 +vdw_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.2 0.3 0.4 0.45 0.5 0.55 0.6 0.63 0.66 0.69 0.72 0.75 0.78 0.81 0.84 0.88 0.92 1.0 + +; PULL CODE +pull = yes +pull_ngroups = 2 +pull_ncoords = 1 +pull_group1_name = HOS +pull_group2_name = MOL +pull_pbc_ref_prev_step_com = yes + +pull_coord1_groups = 1 2 +pull_coord1_type = umbrella +pull_coord1_geometry = distance +pull_coord1_dim = Y Y Y +pull_coord1_origin = 0.0 0.0 0.0 +pull_coord1_vec = 0.0 0.0 0.0 +pull_coord1_start = yes +pull_coord1_init = 0 +pull_coord1_rate = 0 +pull_coord1_k = 0 +pull_coord1_kB = 1000 +pull_nstfout = 400000 +pull_nstxout = 1000 +pull_print_ref_value = yes + +restraint_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.01 0.05 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 + diff --git a/ensemble_md/data/CB7-10/solvent/fixed_weight.mdp b/ensemble_md/data/CB7-10/solvent/fixed_weight.mdp new file mode 100644 index 00000000..60e18d7f --- /dev/null +++ b/ensemble_md/data/CB7-10/solvent/fixed_weight.mdp @@ -0,0 +1,97 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +nstcomm = 10 + +; Output control +nstlog = 1000 +nstcalcenergy = 10 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +ns_type = grid +pbc = xyz +rlist = 1.3 + +; Electrostatics +coulombtype = PME-switch +rcoulomb_switch = 0.88 +rcoulomb = 0.9 + +; van der Waals +vdw_type = switch +rvdw_switch = 0.85 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 + +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = yes + +; Temperature coupling +tcoupl = nose-hoover +nsttcouple = 10 +tc_grps = System +tau_t = 1.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = shake +shake_tol = 1e-05 + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +sc_sigma = 0.5 +couple_moltype = MOL +couple_lambda0 = vdw-q +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 100 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +; wl-scale = 0.8 +; wl-ratio = 0.7 +; init-wl-delta = 10 + +; expanded ensemble variables +nstexpanded = 100 +lmc_stats = no +lmc_move = metropolized-gibbs +;lmc-weights-equil = wl-delta +;weight-equil-wl-delta = 0.001 +;wl-oneovert = yes + +; lambda-states = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + +coul_lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 +vdw_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.2 0.3 0.4 0.45 0.5 0.55 0.6 0.63 0.66 0.69 0.72 0.75 0.78 0.81 0.84 0.88 0.92 1.0 +init-lambda-weights = 0.00000 55.63283 108.13573 157.81659 204.80788 249.23383 291.08643 330.39716 367.13321 401.40417 433.17010 462.48328 489.42587 513.87347 535.99670 555.89661 573.47333 588.85785 601.93536 612.66479 620.99158 622.88019 624.55402 626.15314 627.59833 628.21405 628.75360 629.20660 629.44830 629.48224 629.39795 629.19000 628.76147 628.07434 627.10437 625.97278 624.83032 623.54248 622.61292 621.91095 diff --git a/ensemble_md/data/CB7-10/solvent/ligand.gro b/ensemble_md/data/CB7-10/solvent/ligand.gro new file mode 100644 index 00000000..ed129461 --- /dev/null +++ b/ensemble_md/data/CB7-10/solvent/ligand.gro @@ -0,0 +1,5106 @@ +10.acpype only with solvent in water t= 68.00000 step= 34000 + 5103 + 1MOL C1 1 2.442 1.589 2.021 + 1MOL H1 2 2.494 1.683 2.043 + 1MOL H2 3 2.351 1.616 1.968 + 1MOL C2 4 2.322 1.397 2.114 + 1MOL H3 5 2.227 1.426 2.069 + 1MOL H4 6 2.302 1.350 2.211 + 1MOL C3 7 2.523 1.488 1.932 + 1MOL H5 8 2.557 1.532 1.839 + 1MOL H6 9 2.614 1.454 1.982 + 1MOL C4 10 2.398 1.291 2.022 + 1MOL H7 11 2.479 1.248 2.081 + 1MOL H8 12 2.325 1.214 1.999 + 1MOL C5 13 2.536 1.259 1.818 + 1MOL H9 14 2.606 1.213 1.888 + 1MOL H10 15 2.596 1.310 1.742 + 1MOL C6 16 2.456 1.160 1.740 + 1MOL H11 17 2.396 1.089 1.799 + 1MOL H12 18 2.517 1.099 1.673 + 1MOL N1 19 2.398 1.523 2.151 + 1MOL H13 20 2.475 1.506 2.217 + 1MOL H14 21 2.341 1.591 2.205 + 1MOL N2 22 2.443 1.360 1.893 + 1MOL H15 23 2.358 1.380 1.838 + 1MOL N3 24 2.357 1.228 1.636 + 1MOL H16 25 2.321 1.152 1.577 + 1MOL H17 26 2.400 1.294 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1411SOL HW2 4257 1.488 1.118 0.826 + 1412SOL OW 4258 2.568 0.175 3.574 + 1412SOL HW1 4259 2.612 0.106 3.624 + 1412SOL HW2 4260 2.500 0.208 3.632 + 1413SOL OW 4261 0.596 0.416 2.248 + 1413SOL HW1 4262 0.689 0.434 2.262 + 1413SOL HW2 4263 0.594 0.347 2.183 + 1414SOL OW 4264 1.925 0.386 3.479 + 1414SOL HW1 4265 2.018 0.408 3.472 + 1414SOL HW2 4266 1.924 0.292 3.499 + 1415SOL OW 4267 2.140 0.825 3.440 + 1415SOL HW1 4268 2.071 0.891 3.438 + 1415SOL HW2 4269 2.178 0.827 3.353 + 1416SOL OW 4270 1.693 3.053 0.558 + 1416SOL HW1 4271 1.779 3.087 0.582 + 1416SOL HW2 4272 1.674 2.987 0.624 + 1417SOL OW 4273 0.212 2.916 0.001 + 1417SOL HW1 4274 0.292 2.879 0.039 + 1417SOL HW2 4275 0.159 2.942 0.076 + 1418SOL OW 4276 2.065 3.496 0.138 + 1418SOL HW1 4277 1.989 3.447 0.169 + 1418SOL HW2 4278 2.132 3.481 0.206 + 1419SOL OW 4279 0.083 3.168 0.715 + 1419SOL HW1 4280 0.011 3.114 0.746 + 1419SOL HW2 4281 0.043 3.254 0.700 + 1420SOL OW 4282 3.505 1.904 3.636 + 1420SOL HW1 4283 3.474 1.858 3.558 + 1420SOL HW2 4284 3.425 1.931 3.681 + 1421SOL OW 4285 2.929 2.297 3.264 + 1421SOL HW1 4286 3.020 2.288 3.236 + 1421SOL HW2 4287 2.915 2.222 3.322 + 1422SOL OW 4288 3.358 2.447 3.356 + 1422SOL HW1 4289 3.274 2.474 3.393 + 1422SOL HW2 4290 3.346 2.355 3.332 + 1423SOL OW 4291 1.566 2.722 0.290 + 1423SOL HW1 4292 1.619 2.799 0.273 + 1423SOL HW2 4293 1.483 2.739 0.246 + 1424SOL OW 4294 3.341 2.523 2.907 + 1424SOL HW1 4295 3.436 2.524 2.912 + 1424SOL HW2 4296 3.316 2.615 2.898 + 1425SOL OW 4297 1.517 1.415 2.013 + 1425SOL HW1 4298 1.503 1.340 1.955 + 1425SOL HW2 4299 1.496 1.382 2.101 + 1426SOL OW 4300 2.161 3.060 0.837 + 1426SOL HW1 4301 2.240 3.018 0.805 + 1426SOL HW2 4302 2.192 3.133 0.891 + 1427SOL OW 4303 1.069 0.645 0.034 + 1427SOL HW1 4304 1.127 0.586 0.083 + 1427SOL HW2 4305 1.003 0.588 -0.004 + 1428SOL OW 4306 1.096 0.107 2.228 + 1428SOL HW1 4307 1.179 0.105 2.276 + 1428SOL HW2 4308 1.029 0.105 2.297 + 1429SOL OW 4309 3.547 2.407 0.314 + 1429SOL HW1 4310 3.558 2.448 0.400 + 1429SOL HW2 4311 3.484 2.462 0.268 + 1430SOL OW 4312 2.619 1.699 0.150 + 1430SOL HW1 4313 2.632 1.636 0.078 + 1430SOL HW2 4314 2.609 1.784 0.106 + 1431SOL OW 4315 1.902 1.271 2.110 + 1431SOL HW1 4316 1.859 1.348 2.073 + 1431SOL HW2 4317 1.876 1.199 2.052 + 1432SOL OW 4318 1.504 3.036 2.045 + 1432SOL HW1 4319 1.484 3.045 2.138 + 1432SOL HW2 4320 1.427 3.070 2.000 + 1433SOL OW 4321 3.589 1.286 1.603 + 1433SOL HW1 4322 3.654 1.334 1.552 + 1433SOL HW2 4323 3.514 1.277 1.543 + 1434SOL OW 4324 2.575 3.332 2.194 + 1434SOL HW1 4325 2.563 3.359 2.103 + 1434SOL HW2 4326 2.668 3.346 2.211 + 1435SOL OW 4327 3.014 3.435 3.025 + 1435SOL HW1 4328 2.972 3.351 3.040 + 1435SOL HW2 4329 2.944 3.492 2.992 + 1436SOL OW 4330 3.658 3.601 0.276 + 1436SOL HW1 4331 3.701 3.681 0.248 + 1436SOL HW2 4332 3.570 3.628 0.301 + 1437SOL OW 4333 2.514 1.973 2.732 + 1437SOL HW1 4334 2.467 1.941 2.808 + 1437SOL HW2 4335 2.598 2.003 2.766 + 1438SOL OW 4336 3.000 1.071 1.101 + 1438SOL HW1 4337 3.009 1.056 1.006 + 1438SOL HW2 4338 2.906 1.084 1.114 + 1439SOL OW 4339 3.144 3.294 0.351 + 1439SOL HW1 4340 3.151 3.278 0.257 + 1439SOL HW2 4341 3.170 3.211 0.392 + 1440SOL OW 4342 0.533 1.894 2.638 + 1440SOL HW1 4343 0.439 1.910 2.627 + 1440SOL HW2 4344 0.537 1.812 2.686 + 1441SOL OW 4345 0.423 3.125 0.161 + 1441SOL HW1 4346 0.439 3.208 0.115 + 1441SOL HW2 4347 0.328 3.121 0.170 + 1442SOL OW 4348 2.897 3.060 1.336 + 1442SOL HW1 4349 2.967 3.028 1.392 + 1442SOL HW2 4350 2.839 2.985 1.325 + 1443SOL OW 4351 2.371 2.185 1.455 + 1443SOL HW1 4352 2.391 2.200 1.363 + 1443SOL HW2 4353 2.360 2.273 1.491 + 1444SOL OW 4354 0.362 0.719 1.931 + 1444SOL HW1 4355 0.397 0.762 2.009 + 1444SOL HW2 4356 0.277 0.760 1.916 + 1445SOL OW 4357 3.363 3.517 0.774 + 1445SOL HW1 4358 3.377 3.452 0.843 + 1445SOL HW2 4359 3.328 3.466 0.701 + 1446SOL OW 4360 2.131 2.074 1.438 + 1446SOL HW1 4361 2.058 2.037 1.487 + 1446SOL HW2 4362 2.189 2.110 1.506 + 1447SOL OW 4363 0.567 2.880 2.399 + 1447SOL HW1 4364 0.600 2.827 2.471 + 1447SOL HW2 4365 0.613 2.846 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1457SOL OW 4393 0.958 1.093 1.054 + 1457SOL HW1 4394 1.020 1.165 1.057 + 1457SOL HW2 4395 1.011 1.014 1.062 + 1458SOL OW 4396 1.021 2.889 2.783 + 1458SOL HW1 4397 1.035 2.824 2.715 + 1458SOL HW2 4398 1.094 2.878 2.844 + 1459SOL OW 4399 3.579 0.658 1.960 + 1459SOL HW1 4400 3.508 0.705 1.918 + 1459SOL HW2 4401 3.618 0.605 1.890 + 1460SOL OW 4402 3.086 2.970 1.552 + 1460SOL HW1 4403 3.079 2.877 1.573 + 1460SOL HW2 4404 3.176 2.981 1.522 + 1461SOL OW 4405 1.610 0.748 2.781 + 1461SOL HW1 4406 1.528 0.699 2.787 + 1461SOL HW2 4407 1.585 0.839 2.801 + 1462SOL OW 4408 2.478 1.777 0.757 + 1462SOL HW1 4409 2.427 1.779 0.838 + 1462SOL HW2 4410 2.525 1.694 0.760 + 1463SOL OW 4411 0.071 3.422 3.327 + 1463SOL HW1 4412 0.083 3.415 3.422 + 1463SOL HW2 4413 -0.024 3.424 3.315 + 1464SOL OW 4414 1.495 1.360 3.044 + 1464SOL HW1 4415 1.470 1.343 2.953 + 1464SOL HW2 4416 1.418 1.333 3.095 + 1465SOL OW 4417 2.331 3.578 1.939 + 1465SOL HW1 4418 2.374 3.616 1.863 + 1465SOL HW2 4419 2.379 3.614 2.014 + 1466SOL OW 4420 1.587 2.164 1.750 + 1466SOL HW1 4421 1.508 2.154 1.802 + 1466SOL HW2 4422 1.654 2.193 1.813 + 1467SOL OW 4423 0.721 2.324 3.216 + 1467SOL HW1 4424 0.803 2.288 3.183 + 1467SOL HW2 4425 0.682 2.253 3.267 + 1468SOL OW 4426 2.284 2.140 2.955 + 1468SOL HW1 4427 2.319 2.099 3.034 + 1468SOL HW2 4428 2.324 2.227 2.954 + 1469SOL OW 4429 2.125 1.242 0.724 + 1469SOL HW1 4430 2.044 1.257 0.675 + 1469SOL HW2 4431 2.097 1.195 0.802 + 1470SOL OW 4432 0.121 2.871 0.769 + 1470SOL HW1 4433 0.034 2.855 0.805 + 1470SOL HW2 4434 0.133 2.966 0.778 + 1471SOL OW 4435 2.172 0.359 0.852 + 1471SOL HW1 4436 2.157 0.453 0.864 + 1471SOL HW2 4437 2.110 0.334 0.783 + 1472SOL OW 4438 1.024 0.925 1.408 + 1472SOL HW1 4439 1.073 0.923 1.326 + 1472SOL HW2 4440 0.939 0.963 1.384 + 1473SOL OW 4441 1.172 1.150 2.960 + 1473SOL HW1 4442 1.162 1.224 3.020 + 1473SOL HW2 4443 1.097 1.094 2.979 + 1474SOL OW 4444 0.781 1.367 0.480 + 1474SOL HW1 4445 0.698 1.384 0.434 + 1474SOL HW2 4446 0.755 1.325 0.561 + 1475SOL OW 4447 0.486 0.256 0.989 + 1475SOL HW1 4448 0.571 0.221 1.018 + 1475SOL HW2 4449 0.425 0.233 1.060 + 1476SOL OW 4450 3.160 2.574 0.445 + 1476SOL HW1 4451 3.072 2.603 0.421 + 1476SOL HW2 4452 3.217 2.647 0.423 + 1477SOL OW 4453 3.174 1.502 2.778 + 1477SOL HW1 4454 3.137 1.416 2.798 + 1477SOL HW2 4455 3.176 1.548 2.862 + 1478SOL OW 4456 3.495 1.807 2.185 + 1478SOL HW1 4457 3.469 1.865 2.257 + 1478SOL HW2 4458 3.446 1.839 2.109 + 1479SOL OW 4459 1.745 2.312 1.457 + 1479SOL HW1 4460 1.734 2.217 1.458 + 1479SOL HW2 4461 1.680 2.345 1.519 + 1480SOL OW 4462 0.771 0.382 0.607 + 1480SOL HW1 4463 0.753 0.334 0.689 + 1480SOL HW2 4464 0.697 0.359 0.550 + 1481SOL OW 4465 2.485 3.204 1.644 + 1481SOL HW1 4466 2.501 3.294 1.616 + 1481SOL HW2 4467 2.415 3.210 1.708 + 1482SOL OW 4468 2.805 2.122 2.495 + 1482SOL HW1 4469 2.828 2.053 2.556 + 1482SOL HW2 4470 2.869 2.113 2.424 + 1483SOL OW 4471 3.544 3.415 2.319 + 1483SOL HW1 4472 3.522 3.508 2.311 + 1483SOL HW2 4473 3.558 3.386 2.229 + 1484SOL OW 4474 0.101 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2.221 + 1493SOL HW1 4502 1.216 3.111 2.160 + 1493SOL HW2 4503 1.248 3.096 2.307 + 1494SOL OW 4504 2.897 3.436 0.226 + 1494SOL HW1 4505 2.917 3.494 0.153 + 1494SOL HW2 4506 2.979 3.431 0.276 + 1495SOL OW 4507 1.713 2.377 1.975 + 1495SOL HW1 4508 1.721 2.410 2.064 + 1495SOL HW2 4509 1.621 2.391 1.952 + 1496SOL OW 4510 0.484 2.110 0.484 + 1496SOL HW1 4511 0.401 2.082 0.444 + 1496SOL HW2 4512 0.479 2.078 0.574 + 1497SOL OW 4513 0.199 2.348 0.723 + 1497SOL HW1 4514 0.103 2.350 0.715 + 1497SOL HW2 4515 0.231 2.399 0.649 + 1498SOL OW 4516 2.253 1.885 1.275 + 1498SOL HW1 4517 2.215 1.970 1.298 + 1498SOL HW2 4518 2.344 1.892 1.301 + 1499SOL OW 4519 1.821 0.761 3.508 + 1499SOL HW1 4520 1.834 0.793 3.418 + 1499SOL HW2 4521 1.779 0.834 3.553 + 1500SOL OW 4522 3.568 3.133 2.965 + 1500SOL HW1 4523 3.474 3.142 2.952 + 1500SOL HW2 4524 3.607 3.192 2.901 + 1501SOL OW 4525 0.937 2.710 0.045 + 1501SOL HW1 4526 0.910 2.696 -0.046 + 1501SOL HW2 4527 1.029 2.738 0.038 + 1502SOL OW 4528 3.564 1.835 2.726 + 1502SOL HW1 4529 3.501 1.866 2.791 + 1502SOL HW2 4530 3.611 1.764 2.771 + 1503SOL OW 4531 0.517 1.800 3.648 + 1503SOL HW1 4532 0.564 1.864 3.701 + 1503SOL HW2 4533 0.554 1.716 3.675 + 1504SOL OW 4534 3.210 2.014 0.368 + 1504SOL HW1 4535 3.189 2.104 0.342 + 1504SOL HW2 4536 3.149 1.994 0.438 + 1505SOL OW 4537 3.443 0.054 0.417 + 1505SOL HW1 4538 3.413 0.142 0.439 + 1505SOL HW2 4539 3.363 0.005 0.396 + 1506SOL OW 4540 1.796 0.154 3.310 + 1506SOL HW1 4541 1.823 0.158 3.401 + 1506SOL HW2 4542 1.784 0.060 3.293 + 1507SOL OW 4543 1.528 1.653 0.699 + 1507SOL HW1 4544 1.594 1.682 0.762 + 1507SOL HW2 4545 1.556 1.566 0.673 + 1508SOL OW 4546 1.660 0.375 1.259 + 1508SOL HW1 4547 1.724 0.306 1.242 + 1508SOL HW2 4548 1.590 0.332 1.308 + 1509SOL OW 4549 2.600 3.570 0.697 + 1509SOL HW1 4550 2.648 3.489 0.680 + 1509SOL HW2 4551 2.664 3.627 0.738 + 1510SOL OW 4552 3.504 2.256 2.019 + 1510SOL HW1 4553 3.414 2.232 2.040 + 1510SOL HW2 4554 3.512 2.241 1.925 + 1511SOL OW 4555 3.071 0.785 1.866 + 1511SOL HW1 4556 3.152 0.743 1.895 + 1511SOL HW2 4557 3.084 0.878 1.884 + 1512SOL OW 4558 0.115 2.457 0.986 + 1512SOL HW1 4559 0.022 2.481 0.981 + 1512SOL HW2 4560 0.133 2.415 0.901 + 1513SOL OW 4561 3.022 2.091 2.308 + 1513SOL HW1 4562 3.098 2.038 2.331 + 1513SOL HW2 4563 2.956 2.028 2.280 + 1514SOL OW 4564 0.472 3.565 0.402 + 1514SOL HW1 4565 0.551 3.619 0.410 + 1514SOL HW2 4566 0.402 3.628 0.384 + 1515SOL OW 4567 3.298 2.196 0.793 + 1515SOL HW1 4568 3.227 2.235 0.742 + 1515SOL HW2 4569 3.334 2.128 0.735 + 1516SOL OW 4570 1.000 0.794 3.162 + 1516SOL HW1 4571 1.047 0.711 3.157 + 1516SOL HW2 4572 0.985 0.808 3.255 + 1517SOL OW 4573 1.001 0.473 0.498 + 1517SOL HW1 4574 0.917 0.444 0.534 + 1517SOL HW2 4575 1.021 0.409 0.430 + 1518SOL OW 4576 2.502 0.322 0.510 + 1518SOL HW1 4577 2.523 0.362 0.594 + 1518SOL HW2 4578 2.431 0.260 0.530 + 1519SOL OW 4579 3.068 1.228 2.844 + 1519SOL HW1 4580 2.990 1.176 2.865 + 1519SOL HW2 4581 3.140 1.165 2.845 + 1520SOL OW 4582 0.318 3.501 0.738 + 1520SOL HW1 4583 0.350 3.585 0.771 + 1520SOL HW2 4584 0.389 3.468 0.683 + 1521SOL OW 4585 2.536 2.775 2.536 + 1521SOL HW1 4586 2.452 2.732 2.548 + 1521SOL HW2 4587 2.515 2.868 2.528 + 1522SOL OW 4588 3.507 2.216 1.741 + 1522SOL HW1 4589 3.560 2.177 1.672 + 1522SOL HW2 4590 3.428 2.246 1.697 + 1523SOL OW 4591 0.907 2.242 2.028 + 1523SOL HW1 4592 0.843 2.181 2.067 + 1523SOL HW2 4593 0.987 2.228 2.078 + 1524SOL OW 4594 0.040 0.626 2.559 + 1524SOL HW1 4595 -0.055 0.635 2.554 + 1524SOL HW2 4596 0.064 0.673 2.638 + 1525SOL OW 4597 2.820 1.150 2.418 + 1525SOL HW1 4598 2.887 1.091 2.451 + 1525SOL HW2 4599 2.867 1.210 2.360 + 1526SOL OW 4600 3.212 3.432 2.184 + 1526SOL HW1 4601 3.135 3.417 2.240 + 1526SOL HW2 4602 3.222 3.528 2.184 + 1527SOL OW 4603 3.253 0.833 3.065 + 1527SOL HW1 4604 3.174 0.810 3.017 + 1527SOL HW2 4605 3.224 0.840 3.156 + 1528SOL OW 4606 0.618 1.546 -0.005 + 1528SOL HW1 4607 0.626 1.458 0.031 + 1528SOL HW2 4608 0.707 1.580 -0.006 + 1529SOL OW 4609 0.846 2.164 0.831 + 1529SOL HW1 4610 0.880 2.201 0.750 + 1529SOL HW2 4611 0.751 2.160 0.819 + 1530SOL OW 4612 3.017 1.063 0.823 + 1530SOL HW1 4613 3.110 1.075 0.804 + 1530SOL HW2 4614 2.971 1.104 0.750 + 1531SOL OW 4615 2.228 0.873 3.112 + 1531SOL HW1 4616 2.135 0.854 3.106 + 1531SOL HW2 4617 2.271 0.788 3.102 + 1532SOL OW 4618 1.487 2.316 0.808 + 1532SOL HW1 4619 1.515 2.381 0.743 + 1532SOL HW2 4620 1.559 2.254 0.813 + 1533SOL OW 4621 2.659 1.271 2.592 + 1533SOL HW1 4622 2.707 1.222 2.526 + 1533SOL HW2 4623 2.727 1.305 2.651 + 1534SOL OW 4624 1.517 0.015 1.618 + 1534SOL HW1 4625 1.552 0.062 1.694 + 1534SOL HW2 4626 1.508 0.081 1.550 + 1535SOL OW 4627 0.740 0.428 2.827 + 1535SOL HW1 4628 0.725 0.454 2.918 + 1535SOL HW2 4629 0.684 0.351 2.814 + 1536SOL OW 4630 0.369 1.165 0.827 + 1536SOL HW1 4631 0.372 1.142 0.920 + 1536SOL HW2 4632 0.277 1.183 0.810 + 1537SOL OW 4633 0.598 0.679 2.354 + 1537SOL HW1 4634 0.581 0.595 2.313 + 1537SOL HW2 4635 0.647 0.658 2.433 + 1538SOL OW 4636 1.486 3.740 2.632 + 1538SOL HW1 4637 1.451 3.669 2.580 + 1538SOL HW2 4638 1.581 3.727 2.631 + 1539SOL OW 4639 3.333 2.266 2.954 + 1539SOL HW1 4640 3.304 2.234 3.040 + 1539SOL HW2 4641 3.302 2.357 2.952 + 1540SOL OW 4642 3.289 1.635 0.161 + 1540SOL HW1 4643 3.258 1.723 0.140 + 1540SOL HW2 4644 3.379 1.633 0.127 + 1541SOL OW 4645 0.004 2.717 3.449 + 1541SOL HW1 4646 -0.010 2.644 3.508 + 1541SOL HW2 4647 0.066 2.684 3.383 + 1542SOL OW 4648 2.439 3.470 2.699 + 1542SOL HW1 4649 2.479 3.455 2.613 + 1542SOL HW2 4650 2.466 3.394 2.751 + 1543SOL OW 4651 1.789 2.965 2.258 + 1543SOL HW1 4652 1.810 3.032 2.323 + 1543SOL HW2 4653 1.792 2.882 2.306 + 1544SOL OW 4654 1.183 3.072 0.876 + 1544SOL HW1 4655 1.091 3.091 0.854 + 1544SOL HW2 4656 1.188 2.977 0.878 + 1545SOL OW 4657 1.210 0.990 1.075 + 1545SOL HW1 4658 1.255 1.060 1.123 + 1545SOL HW2 4659 1.203 1.023 0.986 + 1546SOL OW 4660 0.978 3.167 1.855 + 1546SOL HW1 4661 0.991 3.099 1.922 + 1546SOL HW2 4662 0.885 3.159 1.832 + 1547SOL OW 4663 0.164 0.806 1.173 + 1547SOL HW1 4664 0.081 0.785 1.215 + 1547SOL HW2 4665 0.157 0.900 1.153 + 1548SOL OW 4666 1.934 1.387 1.815 + 1548SOL HW1 4667 1.894 1.389 1.728 + 1548SOL HW2 4668 1.867 1.425 1.872 + 1549SOL OW 4669 2.045 1.882 0.240 + 1549SOL HW1 4670 2.064 1.928 0.158 + 1549SOL HW2 4671 2.109 1.811 0.243 + 1550SOL OW 4672 0.528 2.636 1.481 + 1550SOL HW1 4673 0.450 2.689 1.497 + 1550SOL HW2 4674 0.549 2.597 1.566 + 1551SOL OW 4675 0.632 0.843 0.241 + 1551SOL HW1 4676 0.676 0.782 0.300 + 1551SOL HW2 4677 0.539 0.836 0.264 + 1552SOL OW 4678 1.533 2.213 3.466 + 1552SOL HW1 4679 1.571 2.240 3.382 + 1552SOL HW2 4680 1.603 2.167 3.511 + 1553SOL OW 4681 3.102 2.511 3.021 + 1553SOL HW1 4682 3.036 2.484 2.957 + 1553SOL HW2 4683 3.185 2.495 2.978 + 1554SOL OW 4684 2.015 0.828 2.809 + 1554SOL HW1 4685 1.994 0.821 2.902 + 1554SOL HW2 4686 1.967 0.756 2.768 + 1555SOL OW 4687 1.467 2.568 3.564 + 1555SOL HW1 4688 1.380 2.555 3.528 + 1555SOL HW2 4689 1.476 2.663 3.573 + 1556SOL OW 4690 3.089 2.959 0.150 + 1556SOL HW1 4691 3.146 3.034 0.131 + 1556SOL HW2 4692 3.027 2.958 0.077 + 1557SOL OW 4693 3.093 1.239 2.302 + 1557SOL HW1 4694 3.067 1.322 2.263 + 1557SOL HW2 4695 3.189 1.240 2.299 + 1558SOL OW 4696 1.686 1.005 1.695 + 1558SOL HW1 4697 1.731 0.928 1.661 + 1558SOL HW2 4698 1.597 0.974 1.713 + 1559SOL OW 4699 1.338 1.373 1.385 + 1559SOL HW1 4700 1.356 1.380 1.479 + 1559SOL HW2 4701 1.250 1.334 1.380 + 1560SOL OW 4702 3.594 2.902 0.310 + 1560SOL HW1 4703 3.582 2.989 0.272 + 1560SOL HW2 4704 3.606 2.844 0.235 + 1561SOL OW 4705 1.360 1.314 2.832 + 1561SOL HW1 4706 1.301 1.258 2.881 + 1561SOL HW2 4707 1.345 1.292 2.740 + 1562SOL OW 4708 2.923 1.719 0.716 + 1562SOL HW1 4709 2.952 1.793 0.664 + 1562SOL HW2 4710 2.980 1.647 0.691 + 1563SOL OW 4711 2.123 1.228 0.067 + 1563SOL HW1 4712 2.065 1.162 0.029 + 1563SOL HW2 4713 2.210 1.207 0.033 + 1564SOL OW 4714 0.376 0.493 0.893 + 1564SOL HW1 4715 0.454 0.527 0.849 + 1564SOL HW2 4716 0.410 0.426 0.953 + 1565SOL OW 4717 3.448 1.064 0.318 + 1565SOL HW1 4718 3.363 1.094 0.351 + 1565SOL HW2 4719 3.426 1.012 0.240 + 1566SOL OW 4720 0.723 3.526 3.050 + 1566SOL HW1 4721 0.708 3.476 2.970 + 1566SOL HW2 4722 0.709 3.463 3.121 + 1567SOL OW 4723 2.795 3.578 2.938 + 1567SOL HW1 4724 2.784 3.584 2.843 + 1567SOL HW2 4725 2.708 3.602 2.973 + 1568SOL OW 4726 2.409 0.245 0.974 + 1568SOL HW1 4727 2.337 0.258 0.912 + 1568SOL HW2 4728 2.382 0.168 1.025 + 1569SOL OW 4729 0.687 2.735 2.591 + 1569SOL HW1 4730 0.703 2.726 2.685 + 1569SOL HW2 4731 0.768 2.773 2.556 + 1570SOL OW 4732 2.848 1.441 2.801 + 1570SOL HW1 4733 2.898 1.363 2.826 + 1570SOL HW2 4734 2.772 1.441 2.859 + 1571SOL OW 4735 2.879 0.008 1.728 + 1571SOL HW1 4736 2.941 -0.031 1.789 + 1571SOL HW2 4737 2.890 0.103 1.739 + 1572SOL OW 4738 3.625 1.090 1.805 + 1572SOL HW1 4739 3.687 1.136 1.861 + 1572SOL HW2 4740 3.631 1.134 1.720 + 1573SOL OW 4741 0.911 1.903 1.591 + 1573SOL HW1 4742 0.912 1.832 1.527 + 1573SOL HW2 4743 0.823 1.940 1.585 + 1574SOL OW 4744 0.525 3.387 3.741 + 1574SOL HW1 4745 0.479 3.466 3.769 + 1574SOL HW2 4746 0.509 3.381 3.647 + 1575SOL OW 4747 1.269 2.295 1.270 + 1575SOL HW1 4748 1.302 2.353 1.339 + 1575SOL HW2 4749 1.338 2.296 1.203 + 1576SOL OW 4750 3.137 1.690 3.046 + 1576SOL HW1 4751 3.113 1.694 3.139 + 1576SOL HW2 4752 3.233 1.685 3.047 + 1577SOL OW 4753 0.552 3.368 0.609 + 1577SOL HW1 4754 0.584 3.412 0.531 + 1577SOL HW2 4755 0.603 3.406 0.681 + 1578SOL OW 4756 2.925 0.399 3.322 + 1578SOL HW1 4757 2.868 0.399 3.246 + 1578SOL HW2 4758 2.898 0.321 3.372 + 1579SOL OW 4759 2.433 0.806 3.583 + 1579SOL HW1 4760 2.338 0.807 3.572 + 1579SOL HW2 4761 2.464 0.739 3.523 + 1580SOL OW 4762 2.955 0.348 0.004 + 1580SOL HW1 4763 3.012 0.288 -0.042 + 1580SOL HW2 4764 2.921 0.297 0.078 + 1581SOL OW 4765 3.603 0.297 1.868 + 1581SOL HW1 4766 3.537 0.276 1.802 + 1581SOL HW2 4767 3.606 0.392 1.870 + 1582SOL OW 4768 0.977 3.502 1.189 + 1582SOL HW1 4769 1.065 3.539 1.193 + 1582SOL HW2 4770 0.985 3.428 1.129 + 1583SOL OW 4771 1.930 1.858 2.518 + 1583SOL HW1 4772 1.841 1.827 2.504 + 1583SOL HW2 4773 1.980 1.821 2.445 + 1584SOL OW 4774 3.346 1.911 1.945 + 1584SOL HW1 4775 3.293 1.976 1.899 + 1584SOL HW2 4776 3.435 1.922 1.910 + 1585SOL OW 4777 0.831 1.534 2.088 + 1585SOL HW1 4778 0.769 1.538 2.160 + 1585SOL HW2 4779 0.887 1.611 2.101 + 1586SOL OW 4780 2.850 2.492 3.414 + 1586SOL HW1 4781 2.893 2.420 3.368 + 1586SOL HW2 4782 2.770 2.455 3.450 + 1587SOL OW 4783 1.334 1.187 0.094 + 1587SOL HW1 4784 1.381 1.261 0.056 + 1587SOL HW2 4785 1.387 1.159 0.168 + 1588SOL OW 4786 1.560 0.491 3.013 + 1588SOL HW1 4787 1.482 0.473 2.960 + 1588SOL HW2 4788 1.592 0.405 3.039 + 1589SOL OW 4789 0.971 1.185 1.564 + 1589SOL HW1 4790 1.016 1.106 1.534 + 1589SOL HW2 4791 0.916 1.154 1.636 + 1590SOL OW 4792 0.682 2.076 1.565 + 1590SOL HW1 4793 0.635 2.130 1.501 + 1590SOL HW2 4794 0.626 1.999 1.576 + 1591SOL OW 4795 2.812 0.185 3.436 + 1591SOL HW1 4796 2.725 0.206 3.470 + 1591SOL HW2 4797 2.835 0.102 3.479 + 1592SOL OW 4798 2.230 1.733 3.456 + 1592SOL HW1 4799 2.136 1.720 3.441 + 1592SOL HW2 4800 2.272 1.695 3.380 + 1593SOL OW 4801 1.184 2.406 2.000 + 1593SOL HW1 4802 1.173 2.319 2.037 + 1593SOL HW2 4803 1.127 2.407 1.923 + 1594SOL OW 4804 2.919 2.066 1.413 + 1594SOL HW1 4805 2.964 1.985 1.439 + 1594SOL HW2 4806 2.985 2.134 1.422 + 1595SOL OW 4807 1.924 1.912 1.081 + 1595SOL HW1 4808 1.954 1.845 1.020 + 1595SOL HW2 4809 1.926 1.870 1.167 + 1596SOL OW 4810 0.393 2.176 2.929 + 1596SOL HW1 4811 0.483 2.145 2.918 + 1596SOL HW2 4812 0.400 2.272 2.924 + 1597SOL OW 4813 0.509 0.050 3.521 + 1597SOL HW1 4814 0.487 -0.003 3.444 + 1597SOL HW2 4815 0.464 0.133 3.505 + 1598SOL OW 4816 2.727 2.601 1.883 + 1598SOL HW1 4817 2.706 2.643 1.966 + 1598SOL HW2 4818 2.794 2.657 1.844 + 1599SOL OW 4819 1.199 1.164 0.856 + 1599SOL HW1 4820 1.153 1.179 0.773 + 1599SOL HW2 4821 1.291 1.181 0.835 + 1600SOL OW 4822 0.917 1.791 1.348 + 1600SOL HW1 4823 0.999 1.745 1.337 + 1600SOL HW2 4824 0.911 1.849 1.271 + 1601SOL OW 4825 0.278 2.499 0.510 + 1601SOL HW1 4826 0.267 2.592 0.490 + 1601SOL HW2 4827 0.227 2.454 0.443 + 1602SOL OW 4828 1.276 2.833 1.821 + 1602SOL HW1 4829 1.275 2.923 1.854 + 1602SOL HW2 4830 1.345 2.832 1.756 + 1603SOL OW 4831 0.109 1.540 1.950 + 1603SOL HW1 4832 0.126 1.497 1.866 + 1603SOL HW2 4833 0.163 1.492 2.012 + 1604SOL OW 4834 2.534 1.588 0.425 + 1604SOL HW1 4835 2.560 1.677 0.401 + 1604SOL HW2 4836 2.613 1.535 0.412 + 1605SOL OW 4837 0.337 3.323 0.345 + 1605SOL HW1 4838 0.360 3.260 0.413 + 1605SOL HW2 4839 0.383 3.403 0.369 + 1606SOL OW 4840 0.863 1.872 3.481 + 1606SOL HW1 4841 0.910 1.848 3.561 + 1606SOL HW2 4842 0.815 1.952 3.505 + 1607SOL OW 4843 1.468 3.705 3.061 + 1607SOL HW1 4844 1.541 3.658 3.022 + 1607SOL HW2 4845 1.415 3.734 2.987 + 1608SOL OW 4846 2.914 1.762 2.296 + 1608SOL HW1 4847 2.970 1.709 2.353 + 1608SOL HW2 4848 2.962 1.767 2.213 + 1609SOL OW 4849 1.560 3.436 0.406 + 1609SOL HW1 4850 1.606 3.486 0.338 + 1609SOL HW2 4851 1.502 3.377 0.359 + 1610SOL OW 4852 0.639 0.982 2.022 + 1610SOL HW1 4853 0.718 0.994 2.076 + 1610SOL HW2 4854 0.582 0.926 2.075 + 1611SOL OW 4855 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2.824 0.655 + 1620SOL HW1 4883 1.345 2.796 0.744 + 1620SOL HW2 4884 1.326 2.759 0.599 + 1621SOL OW 4885 3.641 0.426 1.022 + 1621SOL HW1 4886 3.620 0.384 0.939 + 1621SOL HW2 4887 3.687 0.507 0.998 + 1622SOL OW 4888 3.301 3.087 2.859 + 1622SOL HW1 4889 3.320 3.119 2.771 + 1622SOL HW2 4890 3.216 3.126 2.880 + 1623SOL OW 4891 1.595 3.504 0.137 + 1623SOL HW1 4892 1.689 3.490 0.124 + 1623SOL HW2 4893 1.555 3.477 0.055 + 1624SOL OW 4894 3.286 0.602 0.905 + 1624SOL HW1 4895 3.214 0.665 0.895 + 1624SOL HW2 4896 3.347 0.625 0.834 + 1625SOL OW 4897 3.612 1.967 1.889 + 1625SOL HW1 4898 3.612 1.984 1.795 + 1625SOL HW2 4899 3.683 1.903 1.902 + 1626SOL OW 4900 0.851 2.568 0.664 + 1626SOL HW1 4901 0.765 2.606 0.679 + 1626SOL HW2 4902 0.882 2.609 0.584 + 1627SOL OW 4903 2.052 0.117 1.000 + 1627SOL HW1 4904 2.087 0.062 0.929 + 1627SOL HW2 4905 2.054 0.206 0.964 + 1628SOL OW 4906 2.656 3.452 1.944 + 1628SOL HW1 4907 2.713 3.526 1.965 + 1628SOL HW2 4908 2.716 3.378 1.933 + 1629SOL OW 4909 1.729 2.385 2.978 + 1629SOL HW1 4910 1.722 2.480 2.966 + 1629SOL HW2 4911 1.823 2.369 2.988 + 1630SOL OW 4912 3.351 2.236 0.458 + 1630SOL HW1 4913 3.369 2.148 0.489 + 1630SOL HW2 4914 3.438 2.274 0.441 + 1631SOL OW 4915 2.468 1.942 1.537 + 1631SOL HW1 4916 2.525 1.937 1.460 + 1631SOL HW2 4917 2.410 2.015 1.518 + 1632SOL OW 4918 1.564 3.624 1.033 + 1632SOL HW1 4919 1.630 3.634 0.965 + 1632SOL HW2 4920 1.568 3.531 1.057 + 1633SOL OW 4921 3.130 0.599 2.109 + 1633SOL HW1 4922 3.184 0.556 2.043 + 1633SOL HW2 4923 3.043 0.561 2.096 + 1634SOL OW 4924 2.199 0.538 3.288 + 1634SOL HW1 4925 2.279 0.581 3.318 + 1634SOL HW2 4926 2.132 0.566 3.350 + 1635SOL OW 4927 3.399 0.832 1.863 + 1635SOL HW1 4928 3.363 0.919 1.843 + 1635SOL HW2 4929 3.439 0.804 1.781 + 1636SOL OW 4930 1.425 2.261 1.051 + 1636SOL HW1 4931 1.439 2.285 0.960 + 1636SOL HW2 4932 1.408 2.167 1.049 + 1637SOL OW 4933 3.643 2.169 0.514 + 1637SOL HW1 4934 3.634 2.093 0.573 + 1637SOL HW2 4935 3.643 2.244 0.573 + 1638SOL OW 4936 1.208 2.202 3.067 + 1638SOL HW1 4937 1.272 2.136 3.094 + 1638SOL HW2 4938 1.253 2.253 3.000 + 1639SOL OW 4939 3.626 1.113 2.912 + 1639SOL HW1 4940 3.613 1.081 2.823 + 1639SOL HW2 4941 3.638 1.207 2.903 + 1640SOL OW 4942 3.270 0.182 1.364 + 1640SOL HW1 4943 3.231 0.112 1.416 + 1640SOL HW2 4944 3.323 0.232 1.427 + 1641SOL OW 4945 3.562 0.395 0.554 + 1641SOL HW1 4946 3.467 0.411 0.556 + 1641SOL HW2 4947 3.599 0.465 0.607 + 1642SOL OW 4948 1.266 3.716 3.479 + 1642SOL HW1 4949 1.342 3.664 3.452 + 1642SOL HW2 4950 1.219 3.661 3.541 + 1643SOL OW 4951 0.288 1.405 2.090 + 1643SOL HW1 4952 0.349 1.362 2.030 + 1643SOL HW2 4953 0.343 1.459 2.147 + 1644SOL OW 4954 2.193 1.901 1.709 + 1644SOL HW1 4955 2.109 1.861 1.688 + 1644SOL HW2 4956 2.171 1.988 1.743 + 1645SOL OW 4957 2.680 1.795 3.136 + 1645SOL HW1 4958 2.751 1.750 3.090 + 1645SOL HW2 4959 2.720 1.825 3.218 + 1646SOL OW 4960 2.405 1.212 2.453 + 1646SOL HW1 4961 2.466 1.174 2.390 + 1646SOL HW2 4962 2.462 1.243 2.525 + 1647SOL OW 4963 2.191 2.141 2.410 + 1647SOL HW1 4964 2.125 2.209 2.421 + 1647SOL HW2 4965 2.181 2.086 2.488 + 1648SOL OW 4966 2.490 0.696 0.445 + 1648SOL HW1 4967 2.432 0.758 0.401 + 1648SOL HW2 4968 2.481 0.716 0.538 + 1649SOL OW 4969 1.562 0.585 1.712 + 1649SOL HW1 4970 1.627 0.616 1.775 + 1649SOL HW2 4971 1.597 0.501 1.681 + 1650SOL OW 4972 1.889 2.679 0.790 + 1650SOL HW1 4973 1.880 2.709 0.699 + 1650SOL HW2 4974 1.858 2.588 0.788 + 1651SOL OW 4975 0.946 3.287 1.385 + 1651SOL HW1 4976 0.984 3.341 1.315 + 1651SOL HW2 4977 0.854 3.279 1.361 + 1652SOL OW 4978 0.157 2.386 1.497 + 1652SOL HW1 4979 0.147 2.306 1.549 + 1652SOL HW2 4980 0.075 2.434 1.513 + 1653SOL OW 4981 2.187 2.537 2.939 + 1653SOL HW1 4982 2.128 2.567 3.009 + 1653SOL HW2 4983 2.252 2.483 2.985 + 1654SOL OW 4984 2.166 0.909 2.219 + 1654SOL HW1 4985 2.241 0.904 2.160 + 1654SOL HW2 4986 2.198 0.872 2.302 + 1655SOL OW 4987 2.362 2.734 2.884 + 1655SOL HW1 4988 2.377 2.780 2.966 + 1655SOL HW2 4989 2.295 2.669 2.904 + 1656SOL OW 4990 3.462 2.482 1.349 + 1656SOL HW1 4991 3.403 2.553 1.326 + 1656SOL HW2 4992 3.412 2.402 1.331 + 1657SOL OW 4993 2.128 2.876 3.104 + 1657SOL HW1 4994 2.150 2.968 3.118 + 1657SOL HW2 4995 2.083 2.850 3.185 + 1658SOL OW 4996 1.830 0.383 0.956 + 1658SOL HW1 4997 1.781 0.454 0.913 + 1658SOL HW2 4998 1.794 0.303 0.917 + 1659SOL OW 4999 3.442 0.084 1.133 + 1659SOL HW1 5000 3.508 0.151 1.116 + 1659SOL HW2 5001 3.374 0.129 1.183 + 1660SOL OW 5002 3.648 1.174 2.268 + 1660SOL HW1 5003 3.688 1.111 2.329 + 1660SOL HW2 5004 3.615 1.120 2.197 + 1661SOL OW 5005 1.784 1.508 2.031 + 1661SOL HW1 5006 1.713 1.525 2.094 + 1661SOL HW2 5007 1.839 1.587 2.036 + 1662SOL OW 5008 2.407 2.694 1.453 + 1662SOL HW1 5009 2.443 2.760 1.513 + 1662SOL HW2 5010 2.427 2.727 1.366 + 1663SOL OW 5011 2.874 2.925 2.875 + 1663SOL HW1 5012 2.964 2.946 2.898 + 1663SOL HW2 5013 2.878 2.836 2.841 + 1664SOL OW 5014 2.971 2.913 2.013 + 1664SOL HW1 5015 2.994 2.835 1.961 + 1664SOL HW2 5016 2.876 2.916 2.009 + 1665SOL OW 5017 3.480 3.748 1.732 + 1665SOL HW1 5018 3.442 3.666 1.701 + 1665SOL HW2 5019 3.575 3.733 1.730 + 1666SOL OW 5020 0.884 0.891 3.552 + 1666SOL HW1 5021 0.930 0.820 3.506 + 1666SOL HW2 5022 0.828 0.846 3.615 + 1667SOL OW 5023 2.213 2.935 1.205 + 1667SOL HW1 5024 2.174 2.882 1.275 + 1667SOL HW2 5025 2.190 2.889 1.124 + 1668SOL OW 5026 1.745 2.692 1.816 + 1668SOL HW1 5027 1.821 2.669 1.870 + 1668SOL HW2 5028 1.705 2.765 1.862 + 1669SOL OW 5029 3.013 1.856 3.675 + 1669SOL HW1 5030 3.062 1.888 3.599 + 1669SOL HW2 5031 3.080 1.841 3.742 + 1670SOL OW 5032 1.548 3.524 1.826 + 1670SOL HW1 5033 1.493 3.568 1.762 + 1670SOL HW2 5034 1.523 3.562 1.910 + 1671SOL OW 5035 0.651 2.305 3.638 + 1671SOL HW1 5036 0.679 2.237 3.699 + 1671SOL HW2 5037 0.581 2.351 3.684 + 1672SOL OW 5038 3.424 2.715 3.336 + 1672SOL HW1 5039 3.517 2.737 3.336 + 1672SOL HW2 5040 3.422 2.620 3.326 + 1673SOL OW 5041 1.830 3.163 2.449 + 1673SOL HW1 5042 1.919 3.199 2.443 + 1673SOL HW2 5043 1.820 3.138 2.541 + 1674SOL OW 5044 0.409 1.608 1.462 + 1674SOL HW1 5045 0.442 1.559 1.537 + 1674SOL HW2 5046 0.484 1.616 1.403 + 1675SOL OW 5047 2.492 0.682 1.785 + 1675SOL HW1 5048 2.530 0.606 1.741 + 1675SOL HW2 5049 2.433 0.720 1.720 + 1676SOL OW 5050 1.037 2.559 2.899 + 1676SOL HW1 5051 0.946 2.576 2.877 + 1676SOL HW2 5052 1.056 2.474 2.860 + 1677SOL OW 5053 0.356 3.518 2.469 + 1677SOL HW1 5054 0.276 3.478 2.434 + 1677SOL HW2 5055 0.422 3.450 2.462 + 1678SOL OW 5056 0.042 1.493 1.000 + 1678SOL HW1 5057 -0.025 1.517 1.064 + 1678SOL HW2 5058 0.008 1.524 0.916 + 1679SOL OW 5059 1.789 0.823 0.211 + 1679SOL HW1 5060 1.766 0.850 0.122 + 1679SOL HW2 5061 1.774 0.728 0.212 + 1680SOL OW 5062 2.030 1.488 3.617 + 1680SOL HW1 5063 2.073 1.417 3.571 + 1680SOL HW2 5064 2.092 1.513 3.685 + 1681SOL OW 5065 0.769 3.390 0.403 + 1681SOL HW1 5066 0.827 3.361 0.474 + 1681SOL HW2 5067 0.781 3.485 0.401 + 1682SOL OW 5068 2.429 0.076 1.636 + 1682SOL HW1 5069 2.402 0.167 1.642 + 1682SOL HW2 5070 2.497 0.067 1.703 + 1683SOL OW 5071 1.645 1.648 1.607 + 1683SOL HW1 5072 1.556 1.683 1.615 + 1683SOL HW2 5073 1.696 1.698 1.671 + 1684SOL OW 5074 2.638 1.055 2.952 + 1684SOL HW1 5075 2.611 1.037 3.042 + 1684SOL HW2 5076 2.723 1.099 2.961 + 1685SOL OW 5077 1.079 2.400 1.772 + 1685SOL HW1 5078 0.996 2.354 1.761 + 1685SOL HW2 5079 1.122 2.393 1.687 + 1686SOL OW 5080 0.506 3.667 1.464 + 1686SOL HW1 5081 0.542 3.680 1.551 + 1686SOL HW2 5082 0.582 3.649 1.409 + 1687SOL OW 5083 0.080 0.651 0.967 + 1687SOL HW1 5084 0.091 0.743 0.943 + 1687SOL HW2 5085 0.138 0.639 1.042 + 1688SOL OW 5086 2.598 0.890 0.749 + 1688SOL HW1 5087 2.516 0.849 0.722 + 1688SOL HW2 5088 2.655 0.884 0.672 + 1689SOL OW 5089 2.368 2.705 2.029 + 1689SOL HW1 5090 2.294 2.747 1.985 + 1689SOL HW2 5091 2.389 2.764 2.102 + 1690SOL OW 5092 0.461 3.306 3.067 + 1690SOL HW1 5093 0.521 3.316 3.141 + 1690SOL HW2 5094 0.485 3.222 3.028 + 1691SOL OW 5095 0.746 1.841 0.576 + 1691SOL HW1 5096 0.839 1.824 0.591 + 1691SOL HW2 5097 0.744 1.899 0.500 + 1692SOL OW 5098 0.677 0.646 1.080 + 1692SOL HW1 5099 0.597 0.676 1.123 + 1692SOL HW2 5100 0.677 0.690 0.995 + 1693CL CL 5101 0.031 0.160 0.144 + 1694CL CL 5102 2.814 2.590 0.367 + 1695CL CL 5103 3.227 2.163 3.237 + 3.72325 3.72325 3.72325 diff --git a/ensemble_md/data/CB7-10/solvent/ligand.top b/ensemble_md/data/CB7-10/solvent/ligand.top new file mode 100644 index 00000000..bde8c040 --- /dev/null +++ b/ensemble_md/data/CB7-10/solvent/ligand.top @@ -0,0 +1,15 @@ +#include "amber03.ff/forcefield.itp" +#include "/ocean/projects/bio230014p/wehs7661/EEXE_experiments/CB7-10/complex/Prep/Topology/itp_files/10atomtypes.itp" +#include "/ocean/projects/bio230014p/wehs7661/EEXE_experiments/CB7-10/complex/Prep/Topology/itp_files/10_GMX.itp" +#include "amber03.ff/tip3p.itp" +#include "amber03.ff/ions.itp" + + +[ system ] +10.acpype only with solvent in water + +[ molecules ] +; Compound #nmols +MOL 1 +SOL 1691 +CL 3 diff --git a/ensemble_md/data/CB7-10/solvent/weight_updating.mdp b/ensemble_md/data/CB7-10/solvent/weight_updating.mdp new file mode 100644 index 00000000..9936200c --- /dev/null +++ b/ensemble_md/data/CB7-10/solvent/weight_updating.mdp @@ -0,0 +1,97 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +nstcomm = 10 + +; Output control +nstlog = 1000 +nstcalcenergy = 10 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +ns_type = grid +pbc = xyz +rlist = 1.3 + +; Electrostatics +coulombtype = PME-switch +rcoulomb_switch = 0.88 +rcoulomb = 0.9 + +; van der Waals +vdw_type = switch +rvdw_switch = 0.85 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 + +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = yes + +; Temperature coupling +tcoupl = nose-hoover +nsttcouple = 10 +tc_grps = System +tau_t = 1.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = shake +shake_tol = 1e-05 + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +sc_sigma = 0.5 +couple_moltype = MOL +couple_lambda0 = vdw-q +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 100 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +wl-scale = 0.8 +wl-ratio = 0.7 +init-wl-delta = 10 + +; expanded ensemble variables +nstexpanded = 100 +lmc_stats = wang-landau +lmc_move = metropolized-gibbs +lmc-weights-equil = wl-delta +weight-equil-wl-delta = 0.001 +wl-oneovert = yes + +; lambda-states = 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 + +coul_lambdas = 0.0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8 0.85 0.9 0.95 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 +vdw_lambdas = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.2 0.3 0.4 0.45 0.5 0.55 0.6 0.63 0.66 0.69 0.72 0.75 0.78 0.81 0.84 0.88 0.92 1.0 + diff --git a/ensemble_md/data/README.md b/ensemble_md/data/README.md index d4651474..678dce4d 100644 --- a/ensemble_md/data/README.md +++ b/ensemble_md/data/README.md @@ -1,21 +1,39 @@ -# Sample Package Data +# Example simulation inputs used in the REXEE paper +This directory contains example simulation inputs used in the simulations reported in our paper, including those for the anthracene and CB7-10 systems. The data here will not be included when the package is installed. Below is the structure of the `data` directory: -This directory contains sample additional data you may want to include with your package. -This is a place where non-code related additional information (such as data files, molecular structures, etc.) can -go that you want to ship alongside your code. +``` +. +├── CB7-10 +│ ├── complex +│ │ ├── complex.gro +│ │ ├── complex.top +│ │ ├── fixed_weight.mdp +│ │ ├── itp_files +│ │ │ ├── 10_GMX.itp +│ │ │ ├── 10atomtypes.itp +│ │ │ └── cucurbit_7_uril_GMX.itp +│ │ ├── params.yaml +│ │ └── weight_updating.mdp +│ └── solvent +│ ├── fixed_weight.mdp +│ ├── ligand.gro +│ ├── ligand.top +│ └── weight_updating.mdp +├── README.md +├── anthracene +│ ├── anthracene.gro +│ ├── anthracene.top +│ ├── fixed_weight.mdp +│ ├── HREX.mdp +│ ├── params.yaml +│ └── weight_updating.mdp +└── instruction.md -Please note that it is not recommended to place large files in your git directory. If your project requires files larger -than a few megabytes in size it is recommended to host these files elsewhere. This is especially true for binary files -as the `git` structure is unable to correctly take updates to these files and will store a complete copy of every version -in your `git` history which can quickly add up. As a note most `git` hosting services like GitHub have a 1 GB per repository -cap. - -## Including package data - -Modify your package's `setup.py` file and the `setup()` command. Include the -[`package_data`](http://setuptools.readthedocs.io/en/latest/setuptools.html#basic-use) keyword and point it at the -correct files. - -## Manifest - -* `look_and_say.dat`: first entries of the "Look and Say" integer series, sequence [A005150](https://oeis.org/A005150) +5 directories, 20 files +``` +Here are some additional notes about the files: +- For each system, the provided GRO and TOP files were used for all simulations. +- The file `fixed_weight.mdp` was used for both fixed-weight EE and REXEE simulations for the anthracene system, and for the complex simulation of the CB7-10 system. Similarly, the file `weight_updating.mdp` was used for the weight-updating EE and REXEE simulations for the anthracene system, and for the complex simulation of the CB7-10 system. For the solvent leg of the CB7-10 system, only expanded ensemble simulations were performed. +- The file `params.yaml` contains REXEE parameters and can be used for both fixed-weight or weight-updating simulations. Relevant parameters were varied between tests for different REXEE simulations reported in the paper. +- For the CB7-10 system, the directory `itp_files` contains the ITP files referenced in `complex.top`, which is the topology file of the CB7-10 binding complex. +- The file `instruction.mdp` is just a file generated by the cookiecutter and is irrelevant to the project. diff --git a/ensemble_md/data/anthracene/HREX.mdp b/ensemble_md/data/anthracene/HREX.mdp new file mode 100644 index 00000000..7e6bdcbc --- /dev/null +++ b/ensemble_md/data/anthracene/HREX.mdp @@ -0,0 +1,101 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 12500000 ; 25 ns +comm-mode = Linear +nstcomm = 1 +nstfout = 0 + +; Output control +nstlog = 1000 +nstcalcenergy = 1 +nstenergy = 1000 +nstxout-compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +pbc = xyz +rlist = 1.0 + +; Electrostatics +coulombtype = PME +rcoulomb = 0.9 + +; van der Waals +vdw-type = Cut-off +vdw_modifier = Potential-switch +rvdw-switch = 0.8 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.10 + +; EWALD/PME/PPPM parameters +pme_order = 6 +ewald_rtol = 1e-06 +ewald_geometry = 3d +epsilon_surface = 0 + +; Temperature coupling +tcoupl = v-rescale +tc_grps = System +tau_t = 2.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +; refcoord_scaling should do nothing since there are no position restraints. + +gen_vel = yes +gen-temp = 300 +gen-seed = -1; need to randomize the seed each time. + +; options for bonds +constraints = h-bonds ; we only have C-H bonds here + +; Type of constraint algorithm +constraint-algorithm = lincs +continuation = no + +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +lincs-iter = 2 + +; Free energy calculation +free_energy = yes +calc-lambda-neighbors = -1 +sc-alpha = 0.5 +sc-power = 1 +couple-moltype = COM +couple-lambda0 = vdw +couple-lambda1 = none +couple-intramol = no +init-lambda-state = 0 + +nstdhdl = 100 +dhdl-print-energy = total + +; Seed for Monte Carlo in lambda space +; lmc-seed = 1000 +; lmc-gibbsdelta = -1 +; lmc-forced-nstart = 0 +; symmetrized-transition-matrix = no +; nst-transition-matrix = 100000 +;wl-scale = 0.8 +;wl-ratio = 0.8 +;init-wl-delta = 0.5 + +; expanded ensemble variables +; nstexpanded = 10 +; lmc-stats = no +; lmc-move = metropolized-gibbs +;lmc-weights-equil = wl-delta +; weight-equil-wl-delta = 0.001 + +; lambda-states = 1 2 3 4 5 6 7 8 +vdw-lambdas = 0.00 0.18 0.42 0.57 0.68 0.76 0.86 1.00 diff --git a/ensemble_md/data/anthracene/anthracene.gro b/ensemble_md/data/anthracene/anthracene.gro new file mode 100644 index 00000000..733cf52a --- /dev/null +++ b/ensemble_md/data/anthracene/anthracene.gro @@ -0,0 +1,3236 @@ +Anthracene Benzene Null Transform in water t= 3178.00000 step= 1589000 + 3233 + 1COM C1 1 2.945 1.123 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0.296 + 242SOL OW 735 0.226 0.872 1.281 + 242SOL HW1 736 0.303 0.912 1.240 + 242SOL HW2 737 0.164 0.861 1.209 + 243SOL OW 738 2.441 2.183 0.753 + 243SOL HW1 739 2.492 2.138 0.685 + 243SOL HW2 740 2.504 2.199 0.823 + 244SOL OW 741 0.289 2.679 3.198 + 244SOL HW1 742 0.362 2.643 3.148 + 244SOL HW2 743 0.319 2.766 3.223 + 245SOL OW 744 2.670 0.450 2.409 + 245SOL HW1 745 2.731 0.393 2.456 + 245SOL HW2 746 2.607 0.478 2.476 + 246SOL OW 747 2.438 1.080 1.996 + 246SOL HW1 748 2.516 1.131 2.016 + 246SOL HW2 749 2.383 1.138 1.943 + 247SOL OW 750 1.174 2.535 2.369 + 247SOL HW1 751 1.225 2.610 2.342 + 247SOL HW2 752 1.083 2.565 2.367 + 248SOL OW 753 1.478 0.555 1.124 + 248SOL HW1 754 1.521 0.475 1.095 + 248SOL HW2 755 1.517 0.624 1.070 + 249SOL OW 756 2.426 0.364 0.563 + 249SOL HW1 757 2.481 0.291 0.534 + 249SOL HW2 758 2.419 0.420 0.486 + 250SOL OW 759 2.680 2.531 2.745 + 250SOL HW1 760 2.610 2.486 2.791 + 250SOL HW2 761 2.753 2.533 2.807 + 251SOL OW 762 2.268 0.638 1.498 + 251SOL HW1 763 2.307 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0.530 1.269 0.736 + 261SOL HW1 793 0.598 1.250 0.801 + 261SOL HW2 794 0.477 1.189 0.734 + 262SOL OW 795 2.585 1.104 0.187 + 262SOL HW1 796 2.609 1.030 0.132 + 262SOL HW2 797 2.663 1.159 0.190 + 263SOL OW 798 1.089 0.772 1.626 + 263SOL HW1 799 1.083 0.749 1.719 + 263SOL HW2 800 1.065 0.864 1.623 + 264SOL OW 801 0.848 1.931 1.863 + 264SOL HW1 802 0.903 1.953 1.787 + 264SOL HW2 803 0.802 1.851 1.836 + 265SOL OW 804 3.036 0.849 2.601 + 265SOL HW1 805 2.988 0.906 2.662 + 265SOL HW2 806 2.970 0.786 2.571 + 266SOL OW 807 2.827 0.002 0.268 + 266SOL HW1 808 2.899 0.049 0.228 + 266SOL HW2 809 2.865 -0.041 0.344 + 267SOL OW 810 2.806 1.517 2.211 + 267SOL HW1 811 2.836 1.599 2.251 + 267SOL HW2 812 2.887 1.475 2.179 + 268SOL OW 813 0.520 2.656 2.737 + 268SOL HW1 814 0.587 2.634 2.802 + 268SOL HW2 815 0.437 2.645 2.784 + 269SOL OW 816 1.522 0.268 0.242 + 269SOL HW1 817 1.437 0.228 0.262 + 269SOL HW2 818 1.510 0.306 0.155 + 270SOL OW 819 3.032 1.855 1.161 + 270SOL HW1 820 3.094 1.926 1.145 + 270SOL 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2.249 1.089 1.292 + 299SOL HW2 908 2.326 1.216 1.322 + 300SOL OW 909 0.133 1.988 2.407 + 300SOL HW1 910 0.084 1.920 2.359 + 300SOL HW2 911 0.215 1.995 2.359 + 301SOL OW 912 0.603 3.202 1.091 + 301SOL HW1 913 0.604 3.207 1.187 + 301SOL HW2 914 0.695 3.196 1.066 + 302SOL OW 915 1.692 1.774 1.203 + 302SOL HW1 916 1.738 1.740 1.280 + 302SOL HW2 917 1.671 1.865 1.225 + 303SOL OW 918 2.992 1.438 0.211 + 303SOL HW1 919 3.070 1.444 0.155 + 303SOL HW2 920 3.024 1.460 0.298 + 304SOL OW 921 0.693 2.877 1.180 + 304SOL HW1 922 0.682 2.870 1.085 + 304SOL HW2 923 0.612 2.919 1.210 + 305SOL OW 924 2.645 2.663 1.567 + 305SOL HW1 925 2.690 2.581 1.584 + 305SOL HW2 926 2.714 2.730 1.569 + 306SOL OW 927 1.039 2.824 0.330 + 306SOL HW1 928 1.031 2.731 0.307 + 306SOL HW2 929 1.133 2.843 0.321 + 307SOL OW 930 1.888 1.019 2.918 + 307SOL HW1 931 1.795 0.997 2.910 + 307SOL HW2 932 1.932 0.953 2.864 + 308SOL OW 933 1.106 1.393 2.810 + 308SOL HW1 934 1.114 1.437 2.725 + 308SOL HW2 935 1.012 1.385 2.824 + 309SOL OW 936 2.590 1.828 2.575 + 309SOL HW1 937 2.509 1.782 2.553 + 309SOL HW2 938 2.562 1.915 2.603 + 310SOL OW 939 0.563 2.748 1.411 + 310SOL HW1 940 0.546 2.838 1.382 + 310SOL HW2 941 0.564 2.697 1.331 + 311SOL OW 942 0.035 1.804 2.670 + 311SOL HW1 943 0.049 1.729 2.727 + 311SOL HW2 944 0.123 1.831 2.644 + 312SOL OW 945 0.024 1.661 0.627 + 312SOL HW1 946 0.054 1.590 0.684 + 312SOL HW2 947 0.104 1.707 0.602 + 313SOL OW 948 0.154 2.257 2.655 + 313SOL HW1 949 0.062 2.231 2.656 + 313SOL HW2 950 0.164 2.305 2.573 + 314SOL OW 951 2.349 3.087 0.315 + 314SOL HW1 952 2.305 3.131 0.387 + 314SOL HW2 953 2.362 3.156 0.250 + 315SOL OW 954 1.462 2.352 1.335 + 315SOL HW1 955 1.383 2.297 1.330 + 315SOL HW2 956 1.523 2.312 1.273 + 316SOL OW 957 3.197 2.303 1.254 + 316SOL HW1 958 3.195 2.324 1.347 + 316SOL HW2 959 3.250 2.373 1.215 + 317SOL OW 960 3.165 2.103 0.490 + 317SOL HW1 961 3.238 2.047 0.464 + 317SOL HW2 962 3.094 2.080 0.430 + 318SOL OW 963 0.423 2.101 2.962 + 318SOL HW1 964 0.339 2.055 2.958 + 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HW2 3227 2.337 0.302 1.621 + 1073SOL OW 3228 2.304 0.660 2.192 + 1073SOL HW1 3229 2.260 0.628 2.113 + 1073SOL HW2 3230 2.396 0.669 2.165 + 1074SOL OW 3231 2.681 0.897 0.049 + 1074SOL HW1 3232 2.769 0.859 0.050 + 1074SOL HW2 3233 2.624 0.824 0.026 + 3.20425 3.20425 3.20425 diff --git a/ensemble_md/data/anthracene/anthracene.top b/ensemble_md/data/anthracene/anthracene.top new file mode 100644 index 00000000..698455ce --- /dev/null +++ b/ensemble_md/data/anthracene/anthracene.top @@ -0,0 +1,169 @@ +; 3d1_GMX_OPLS.itp created by acpypi (Rev: 250) on Wed Sep 23 14:49:10 2009 +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 3 yes 0.5 0.5 + + + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb +CH CA 13.019 0 A 3.74119144658246e-01 0.502658843994140e+00 ; +C CA 12.011 0 A 3.36109739624996e-01 0.405868318433803e+00 ; +DUM CA 12.011 0.000 A 0 0 + + +[ bondtypes ] + + +[ angletypes ] + + +[ dihedraltypes ] + + +[ atomtypes ] + opls_111 OW 15.99940 0.000 A 3.15061e-01 6.363864e-01 + opls_112 HW 1.00800 0.000 A 0.00000e-01 0.000000e-01 + +[ moleculetype ] +; molname nrexcl +SOL 1 + +[ atoms ] +1 opls_111 1 SOL OW 1 -0.834 +2 opls_112 1 SOL HW1 1 0.417 +3 opls_112 1 SOL HW2 1 0.417 + +[ settles ] +; i j funct length +1 1 0.09572 0.15139 + +[ exclusions ] +1 2 3 +2 1 3 +3 1 2 + + +[ moleculetype ] +;name nrexcl + COM 3 + +[ atoms ] +; nr type resinr residue atom cgnr charge mass + 1 CH 1 COM C1 1 0 13.01900 + 2 CH 1 COM C2 2 0 13.01900 + 3 CH 1 COM C5 5 0 13.01900 + 4 CH 1 COM C6 6 0 13.01900 + 5 CH 1 COM C9 9 0 13.01900 + 6 CH 1 COM C10 10 0 13.01900 + 7 CH 1 COM C13 13 0 13.01900 + 8 CH 1 COM C14 14 0 13.01900 + 9 C 1 COM C15 15 0 12.01100 + 10 C 1 COM C16 16 0 12.01100 + 11 C 1 COM C19 19 0 12.01100 + 12 C 1 COM C20 20 0 12.01100 + 13 CH 1 COM C21 21 0 13.01900 + 14 CH 1 COM C22 22 0 13.01900 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.3900e-01 417333.6 ; C1 - C2 - + 1 3 1 1.3900e-01 417333.6 ; C1 - C5 - + 2 4 1 1.3900e-01 417333.6 ; C2 - C6 - + 3 9 1 1.3900e-01 417333.6 ; C5 - C15 - + 4 10 1 1.3900e-01 417333.6 ; C6 - C16 - + 5 9 1 1.3900e-01 417333.6 ; C9 - C15 - + 5 11 1 1.3900e-01 417333.6 ; C9 - C19 - + 6 10 1 1.3900e-01 417333.6 ; C10 - C16 - + 6 12 1 1.3900e-01 417333.6 ; C10 - C20 - + 7 11 1 1.3900e-01 417333.6 ; C13 - C19 - + 7 13 1 1.3900e-01 417333.6 ; C13 - C21 - + 8 12 1 1.3900e-01 417333.6 ; C14 - C20 - + 8 14 1 1.3900e-01 417333.6 ; C14 - C22 - + 9 10 1 1.3900e-01 417333.6 ; C15 - C16 - + 11 12 1 1.3900e-01 417333.6 ; C19 - C20 - + 13 14 1 1.3900e-01 417333.6 ; C21 - C22 - + +[ pairs ] +; ai aj funct + 1 5 1 ; C1 - C9 + 1 10 1 ; C1 - C16 + 2 6 1 ; C2 - C10 + 2 9 1 ; C2 - C15 + 3 4 1 ; C5 - C6 + 3 6 1 ; C5 - C10 + 3 11 1 ; C5 - C19 + 4 5 1 ; C6 - C9 + 4 12 1 ; C6 - C20 + 5 6 1 ; C9 - C10 + 5 8 1 ; C9 - C14 + 5 13 1 ; C9 - C21 + 6 7 1 ; C10 - C13 + 6 14 1 ; C10 - C22 + 7 8 1 ; C13 - C14 + 7 9 1 ; C13 - C15 + 8 10 1 ; C14 - C16 + 9 12 1 ; C15 - C20 + 10 11 1 ; C16 - C19 + 11 14 1 ; C19 - C22 + 12 13 1 ; C20 - C21 + +[ angles ] +; ai aj ak funct theta cth + 1 2 4 1 1.2000e+02 4.2000e+02 ; C1 - C2 - C6 - - + 1 3 9 1 1.2000e+02 4.2000e+02 ; C1 - C5 - C15 - - + 2 1 3 1 1.2000e+02 4.2000e+02 ; C2 - C1 - C5 - - + 2 4 10 1 1.2000e+02 4.2000e+02 ; C2 - C6 - C16 - - + 3 9 5 1 1.2000e+02 4.2000e+02 ; C5 - C15 - C9 - - + 3 9 10 1 1.2000e+02 4.2000e+02 ; C5 - C15 - C16 - - + 4 10 6 1 1.2000e+02 4.2000e+02 ; C6 - C16 - C10 - - + 4 10 9 1 1.2000e+02 4.2000e+02 ; C6 - C16 - C15 - - + 5 9 10 1 1.2000e+02 4.2000e+02 ; C9 - C15 - C16 - - + 5 11 7 1 1.2000e+02 4.2000e+02 ; C9 - C19 - C13 - - + 5 11 12 1 1.2000e+02 4.2000e+02 ; C9 - C19 - C20 - - + 6 10 9 1 1.2000e+02 4.2000e+02 ; C10 - C16 - C15 - - + 6 12 8 1 1.2000e+02 4.2000e+02 ; C10 - C20 - C14 - - + 6 12 11 1 1.2000e+02 4.2000e+02 ; C10 - C20 - C19 - - + 7 11 12 1 1.2000e+02 4.2000e+02 ; C13 - C19 - C20 - - + 7 13 14 1 1.2000e+02 4.2000e+02 ; C13 - C21 - C22 - - + 8 12 11 1 1.2000e+02 4.2000e+02 ; C14 - C20 - C19 - - + 8 14 13 1 1.2000e+02 4.2000e+02 ; C14 - C22 - C21 - - + 9 5 11 1 1.2000e+02 4.2000e+02 ; C15 - C9 - C19 - - + 10 6 12 1 1.2000e+02 4.2000e+02 ; C16 - C10 - C20 - - + 11 7 13 1 1.2000e+02 4.2000e+02 ; C19 - C13 - C21 - - + 12 8 14 1 1.2000e+02 4.2000e+02 ; C20 - C14 - C22 - - + + +[ dihedrals ] ; impropers +; i j k l func phase kd + 3 5 9 10 2 180 167.4231 ; C5- C9- C15- C16 + 4 6 10 9 2 180 167.4231 ; C6- C10- C16- C15 + 5 7 11 12 2 180 167.4231 ; C9- C13- C19- C20 + 6 8 12 11 2 180 167.4231 ; C10- C14- C20- C19 + 3 2 1 4 2 0 167.4231 ; C5 C2 C1 C6 added + 1 4 2 10 2 0 167.4231 ; C1 C6 C2 C16 added + 2 10 4 9 2 0 167.4231 ; C2 C16 C6 C15 added + 4 9 10 3 2 0 167.4231 ; C6 C15 C16 C5 added + 10 3 9 1 2 0 167.4231 ; C16 C5 C15 C1 added + 9 1 3 2 2 0 167.4231 ; C15 C1 C5 C2 added + 5 10 9 6 2 0 167.4231 ; C9 C16 C15 C10 added + 9 6 10 12 2 0 167.4231 ; C15 C10 C16 C20 added + 10 12 6 11 2 0 167.4231 ; C16 C20 C10 C19 added + 6 11 12 5 2 0 167.4231 ; C10 C19 C20 C9 added + 12 5 11 9 2 0 167.4231 ; C20 C9 C19 C15 added + 11 9 5 10 2 0 167.4231 ; C19 C15 C9 C16 added + 7 12 11 8 2 0 167.4231 ; C13 C20 C19 C14 added + 11 8 12 14 2 0 167.4231 ; C19 C14 C20 C22 added + 12 14 8 13 2 0 167.4231 ; C20 C22 C14 C21 added + 8 13 14 7 2 0 167.4231 ; C14 C21 C22 C13 added + 14 7 13 11 2 0 167.4231 ; C22 C13 C21 C19 added + 13 11 7 12 2 0 167.4231 ; C21 C19 C13 C20 added + +[ system ] +; Name +Anthracene Benzene Null Transform in water + +[ molecules ] +; Compound #mols +COM 1 +SOL 1073 diff --git a/ensemble_md/data/anthracene/fixed_weight.mdp b/ensemble_md/data/anthracene/fixed_weight.mdp new file mode 100644 index 00000000..bf5af4b9 --- /dev/null +++ b/ensemble_md/data/anthracene/fixed_weight.mdp @@ -0,0 +1,100 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +comm_mode = Linear +nstcomm = 1 +nstfout = 0 + +; Output control +nstlog = 1000 +nstcalcenergy = 1 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +pbc = xyz +rlist = 1.0 + +; Electrostatics +coulombtype = PME +rcoulomb = 0.9 + +; van der Waals +vdwtype = Cut-off +vdw_modifier = Potential-switch +rvdw_switch = 0.8 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.1 + +; EWALD/PME/PPPM parameters +pme_order = 6 +ewald_rtol = 1e-06 +ewald_geometry = 3d +epsilon_surface = 0 + +; Temperature coupling +tcoupl = v-rescale +tc_grps = System +tau_t = 2.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +; refcoord_scaling should do nothing since there are no position restraints. +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = lincs + +; Highest order in the expansion of the constraint coupling matrix +lincs_order = 4 +lincs_iter = 2 +continuation = no + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +couple_moltype = COM +couple_lambda0 = vdw +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 100 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +lmc_seed = -1 +lmc_gibbsdelta = -1 +lmc_forced_nstart = 0 +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +; wl-scale = 0.8 +; wl-ratio = 0.8 +; init-wl-delta = 0.5 + +; expanded ensemble variables +nstexpanded = 100 +lmc_stats = no +lmc_move = metropolized-gibbs +; lmc-weights-equil = wl-delta +; weight-equil-wl-delta = 0.001 + +; lambda-states = 1 2 3 4 5 6 7 8 +vdw_lambdas = 0.0 0.18 0.42 0.57 0.68 0.76 0.86 1.0 +init_lambda_weights = 0.0 4.32298 9.25799 11.45557 11.88643 10.43653 6.22252 3.39715 diff --git a/ensemble_md/data/anthracene/params.yaml b/ensemble_md/data/anthracene/params.yaml new file mode 100644 index 00000000..1b34fb51 --- /dev/null +++ b/ensemble_md/data/anthracene/params.yaml @@ -0,0 +1,32 @@ +# Section 1: GROMACS executable +gmx_executable: 'gmx' + +# Section 2: Simulation inputs +gro: 'anthracene.gro' +top: 'anthracene.top' +mdp: 'expanded.mdp' + +# Section 2: EEXE parameters +n_sim: 4 +n_iter: 12500 +s: 1 +nst_sim: 2000 +proposal: 'exhaustive' +acceptance: 'metropolis' +w_combine: +N_cutoff: -1 +n_ex: 'N^3' +runtime_args: {'-nt': '16', '-ntmpi': '1'} + +# Section 3: Output settings +verbose: True +n_ckpt: 100 + +# Section 4: Data analysis +msm: False +free_energy: True +df_spacing: 1 +df_method: "MBAR" +err_method: 'bootstrap' +n_bootstrap: 50 +seed: 0 diff --git a/ensemble_md/data/anthracene/weight_updating.mdp b/ensemble_md/data/anthracene/weight_updating.mdp new file mode 100644 index 00000000..25a4ac53 --- /dev/null +++ b/ensemble_md/data/anthracene/weight_updating.mdp @@ -0,0 +1,99 @@ +; Run control +integrator = md-vv +tinit = 0 +dt = 0.002 +nsteps = 100000000 +comm_mode = Linear +nstcomm = 1 +nstfout = 0 + +; Output control +nstlog = 1000 +nstcalcenergy = 1 +nstenergy = 1000 +nstxout_compressed = 1000 + +; Neighborsearching and short-range nonbonded interactions +nstlist = 10 +pbc = xyz +rlist = 1.0 + +; Electrostatics +coulombtype = PME +rcoulomb = 0.9 + +; van der Waals +vdwtype = Cut-off +vdw_modifier = Potential-switch +rvdw_switch = 0.8 +rvdw = 0.9 + +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = AllEnerPres + +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.1 + +; EWALD/PME/PPPM parameters +pme_order = 6 +ewald_rtol = 1e-06 +ewald_geometry = 3d +epsilon_surface = 0 + +; Temperature coupling +tcoupl = v-rescale +tc_grps = System +tau_t = 2.0 +ref_t = 300 + +; Pressure coupling is on for NPT +pcoupl = no + +; refcoord_scaling should do nothing since there are no position restraints. +gen_vel = yes +gen_temp = 300 +gen_seed = -1 + +; options for bonds +constraints = h-bonds + +; Type of constraint algorithm +constraint_algorithm = lincs + +; Highest order in the expansion of the constraint coupling matrix +lincs_order = 4 +lincs_iter = 2 +continuation = no + +; Free energy calculation +free_energy = expanded +calc_lambda_neighbors = -1 +sc_alpha = 0.5 +sc_power = 1 +couple_moltype = COM +couple_lambda0 = vdw +couple_lambda1 = none +couple_intramol = no +init_lambda_state = 0 +nstdhdl = 100 +dhdl_print_energy = total + +; Seed for Monte Carlo in lambda space +lmc_seed = -1 +lmc_gibbsdelta = -1 +lmc_forced_nstart = 0 +symmetrized_transition_matrix = no +nst_transition_matrix = 100000 +wl_scale = 0.8 +wl_ratio = 0.8 +init_wl_delta = 0.5 + +; expanded ensemble variables +nstexpanded = 100 +lmc_stats = wang-landau +lmc_move = metropolized-gibbs +lmc_weights_equil = wl-delta +weight_equil_wl_delta = 0.001 + +; lambda-states = 1 2 3 4 5 6 7 8 +vdw_lambdas = 0.0 0.18 0.42 0.57 0.68 0.76 0.86 1.0 diff --git a/ensemble_md/data/instruction.md b/ensemble_md/data/instruction.md new file mode 100644 index 00000000..a7feefaf --- /dev/null +++ b/ensemble_md/data/instruction.md @@ -0,0 +1,24 @@ +# Sample Package Data + +This directory contains sample additional data you may want to include with your package. +This is a place where non-code related additional information (such as data files, molecular structures, etc.) can +go that you want to ship alongside your code. + +Please note that it is not recommended to place large files in your git directory. If your project requires files larger +than a few megabytes in size it is recommended to host these files elsewhere. This is especially true for binary files +as the `git` structure is unable to correctly take updates to these files and will store a complete copy of every version +in your `git` history which can quickly add up. As a note most `git` hosting services like GitHub have a 1 GB per repository +cap. + +## Including package data + +Modify your package's `setup.py` file and the `setup()` command. Include the +[`package_data`](http://setuptools.readthedocs.io/en/latest/setuptools.html#basic-use) keyword and point it at the +correct files. + +## Manifest + +* `look_and_say.dat`: first entries of the "Look and Say" integer series, sequence [A005150](https://oeis.org/A005150) + +--- +Update: The file `look_and_say.dat` has been deleted as it was just an example data file. diff --git a/ensemble_md/data/look_and_say.dat b/ensemble_md/data/look_and_say.dat deleted file mode 100644 index 97df4524..00000000 --- a/ensemble_md/data/look_and_say.dat +++ /dev/null @@ -1,15 +0,0 @@ -1 -11 -21 -1211 -111221 -312211 -13112221 -1113213211 -31131211131221 -13211311123113112211 -11131221133112132113212221 -3113112221232112111312211312113211 -1321132132111213122112311311222113111221131221 -11131221131211131231121113112221121321132132211331222113112211 -311311222113111231131112132112311321322112111312211312111322212311322113212221 \ No newline at end of file diff --git a/setup.py b/setup.py index 0f98b5eb..7a79acb9 100644 --- a/setup.py +++ b/setup.py @@ -64,8 +64,8 @@ # Optional include package data to ship with your package # Customize MANIFEST.in if the general case does not suit your needs - # Comment out this line to prevent the files from being packaged with your software - include_package_data=True, + # Comment out this line or set include_package_data to False to prevent the files from being packaged with your software + include_package_data=False, # Allows `setup.py test` to work correctly with pytest setup_requires=[] + pytest_runner,