From ca669afc105e3b8141d4b38a4d2b388304176f72 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 29 Feb 2016 04:45:56 +0100 Subject: [PATCH] ctest for E0LL2Y with reference energy diff --- ctest/prota.pdb | 723 ++++++++++++++++++++++++++++++++++++ ctest/prota_ENE.inp | 10 + ctest/prota_unres_energy_check.sh | 56 +++ source/unres/src_MD/CMakeLists.txt | 74 +++- 4 files changed, 861 insertions(+), 2 deletions(-) create mode 100644 ctest/prota.pdb create mode 100644 ctest/prota_ENE.inp create mode 100755 ctest/prota_unres_energy_check.sh diff --git a/ctest/prota.pdb b/ctest/prota.pdb new file mode 100644 index 0000000..74420ad --- /dev/null +++ b/ctest/prota.pdb @@ -0,0 +1,723 @@ +ATOM 146 N GLN 10 6.514 5.664 1.428 1.00 1.00 +ATOM 147 HN GLN 10 7.446 5.967 1.464 1.00 0.00 +ATOM 148 CA GLN 10 6.189 4.203 1.357 1.00 1.00 +ATOM 149 HA GLN 10 5.240 4.096 0.869 1.00 0.00 +ATOM 150 CB GLN 10 7.294 3.444 0.565 1.00 1.00 +ATOM 151 HB1 GLN 10 6.877 2.537 0.151 1.00 0.00 +ATOM 152 HB2 GLN 10 8.104 3.185 1.227 1.00 0.00 +ATOM 153 CG GLN 10 7.833 4.313 -0.568 1.00 1.00 +ATOM 154 HG1 GLN 10 8.657 3.806 -1.050 1.00 0.00 +ATOM 155 HG2 GLN 10 8.180 5.247 -0.172 1.00 0.00 +ATOM 156 CD GLN 10 6.731 4.567 -1.601 1.00 1.00 +ATOM 157 OE1 GLN 10 5.589 4.205 -1.413 1.00 1.00 +ATOM 158 NE2 GLN 10 7.034 5.175 -2.716 1.00 1.00 +ATOM 159 HE21 GLN 10 7.955 5.462 -2.883 1.00 0.00 +ATOM 160 HE22 GLN 10 6.339 5.343 -3.386 1.00 0.00 +ATOM 161 C GLN 10 6.071 3.571 2.746 1.00 1.00 +ATOM 162 O GLN 10 4.990 3.264 3.204 1.00 1.00 +ATOM 163 N GLN 11 7.188 3.395 3.381 1.00 1.00 +ATOM 164 HN GLN 11 8.021 3.685 2.975 1.00 0.00 +ATOM 165 CA GLN 11 7.192 2.779 4.731 1.00 1.00 +ATOM 166 HA GLN 11 7.059 1.704 4.624 1.00 0.00 +ATOM 167 CB GLN 11 8.551 3.094 5.412 1.00 1.00 +ATOM 168 HB1 GLN 11 9.046 2.169 5.668 1.00 0.00 +ATOM 169 HB2 GLN 11 8.375 3.656 6.316 1.00 0.00 +ATOM 170 CG GLN 11 9.462 3.918 4.466 1.00 1.00 +ATOM 171 HG1 GLN 11 9.589 3.405 3.522 1.00 0.00 +ATOM 172 HG2 GLN 11 10.437 4.052 4.920 1.00 0.00 +ATOM 173 CD GLN 11 8.835 5.295 4.225 1.00 1.00 +ATOM 174 OE1 GLN 11 8.616 6.059 5.145 1.00 1.00 +ATOM 175 NE2 GLN 11 8.531 5.649 3.007 1.00 1.00 +ATOM 176 HE21 GLN 11 8.705 5.037 2.262 1.00 0.00 +ATOM 177 HE22 GLN 11 8.130 6.527 2.838 1.00 0.00 +ATOM 178 C GLN 11 6.060 3.329 5.602 1.00 1.00 +ATOM 179 O GLN 11 5.210 2.587 6.097 1.00 1.00 +ATOM 180 N ASN 12 6.060 4.614 5.763 1.00 1.00 +ATOM 181 HN ASN 12 6.752 5.162 5.330 1.00 0.00 +ATOM 182 CA ASN 12 5.013 5.253 6.593 1.00 1.00 +ATOM 183 HA ASN 12 5.149 4.943 7.626 1.00 0.00 +ATOM 184 CB ASN 12 5.161 6.773 6.458 1.00 1.00 +ATOM 185 HB1 ASN 12 5.658 7.171 7.331 1.00 0.00 +ATOM 186 HB2 ASN 12 4.185 7.228 6.365 1.00 0.00 +ATOM 187 CG ASN 12 5.993 7.098 5.208 1.00 1.00 +ATOM 188 OD1 ASN 12 6.834 7.976 5.223 1.00 1.00 +ATOM 189 ND2 ASN 12 5.792 6.418 4.103 1.00 1.00 +ATOM 190 HD21 ASN 12 5.115 5.709 4.076 1.00 0.00 +ATOM 191 HD22 ASN 12 6.320 6.619 3.303 1.00 0.00 +ATOM 192 C ASN 12 3.611 4.863 6.148 1.00 1.00 +ATOM 193 O ASN 12 2.818 4.389 6.938 1.00 1.00 +ATOM 194 N ALA 13 3.322 5.067 4.897 1.00 1.00 +ATOM 195 HN ALA 13 3.986 5.445 4.289 1.00 0.00 +ATOM 196 CA ALA 13 1.971 4.716 4.407 1.00 1.00 +ATOM 197 HA ALA 13 1.240 5.309 4.952 1.00 0.00 +ATOM 198 CB ALA 13 1.891 5.014 2.916 1.00 1.00 +ATOM 199 HB1 ALA 13 1.899 6.082 2.753 1.00 0.00 +ATOM 200 HB2 ALA 13 0.976 4.601 2.522 1.00 0.00 +ATOM 201 HB3 ALA 13 2.733 4.568 2.408 1.00 0.00 +ATOM 202 C ALA 13 1.656 3.246 4.622 1.00 1.00 +ATOM 203 O ALA 13 0.611 2.924 5.124 1.00 1.00 +ATOM 204 N PHE 14 2.561 2.380 4.232 1.00 1.00 +ATOM 205 HN PHE 14 3.396 2.687 3.826 1.00 0.00 +ATOM 206 CA PHE 14 2.306 0.920 4.418 1.00 1.00 +ATOM 207 HA PHE 14 1.645 0.558 3.616 1.00 0.00 +ATOM 208 CB PHE 14 3.660 0.180 4.383 1.00 1.00 +ATOM 209 HB1 PHE 14 4.432 0.814 4.787 1.00 0.00 +ATOM 210 HB2 PHE 14 3.908 -0.071 3.363 1.00 0.00 +ATOM 211 CG PHE 14 3.584 -1.110 5.214 1.00 1.00 +ATOM 212 CD1 PHE 14 4.614 -1.448 6.077 1.00 1.00 +ATOM 213 HD1 PHE 14 5.472 -0.796 6.170 1.00 0.00 +ATOM 214 CD2 PHE 14 2.492 -1.960 5.108 1.00 1.00 +ATOM 215 HD2 PHE 14 1.679 -1.709 4.444 1.00 0.00 +ATOM 216 CE1 PHE 14 4.554 -2.612 6.816 1.00 1.00 +ATOM 217 HE1 PHE 14 5.364 -2.869 7.484 1.00 0.00 +ATOM 218 CE2 PHE 14 2.438 -3.123 5.849 1.00 1.00 +ATOM 219 HE2 PHE 14 1.584 -3.779 5.760 1.00 0.00 +ATOM 220 CZ PHE 14 3.467 -3.446 6.704 1.00 1.00 +ATOM 221 HZ PHE 14 3.421 -4.354 7.288 1.00 0.00 +ATOM 222 C PHE 14 1.626 0.668 5.750 1.00 1.00 +ATOM 223 O PHE 14 0.516 0.173 5.790 1.00 1.00 +ATOM 224 N TYR 15 2.262 1.044 6.823 1.00 1.00 +ATOM 225 HN TYR 15 3.150 1.491 6.768 1.00 0.00 +ATOM 226 CA TYR 15 1.603 0.795 8.131 1.00 1.00 +ATOM 227 HA TYR 15 1.595 -0.283 8.311 1.00 0.00 +ATOM 228 CB TYR 15 2.371 1.539 9.235 1.00 1.00 +ATOM 229 HB1 TYR 15 1.846 1.441 10.173 1.00 0.00 +ATOM 230 HB2 TYR 15 2.453 2.584 8.982 1.00 0.00 +ATOM 231 CG TYR 15 3.771 0.941 9.376 1.00 1.00 +ATOM 232 CD1 TYR 15 3.939 -0.344 9.849 1.00 1.00 +ATOM 233 HD1 TYR 15 3.076 -0.932 10.124 1.00 0.00 +ATOM 234 CD2 TYR 15 4.888 1.680 9.035 1.00 1.00 +ATOM 235 HD2 TYR 15 4.772 2.687 8.666 1.00 0.00 +ATOM 236 CE1 TYR 15 5.204 -0.882 9.980 1.00 1.00 +ATOM 237 HE1 TYR 15 5.322 -1.889 10.351 1.00 0.00 +ATOM 238 CE2 TYR 15 6.151 1.142 9.167 1.00 1.00 +ATOM 239 HE2 TYR 15 7.016 1.730 8.897 1.00 0.00 +ATOM 240 CZ TYR 15 6.318 -0.142 9.640 1.00 1.00 +ATOM 241 OH TYR 15 7.582 -0.679 9.771 1.00 1.00 +ATOM 242 HH TYR 15 8.128 -0.329 9.064 1.00 0.00 +ATOM 243 C TYR 15 0.156 1.291 8.111 1.00 1.00 +ATOM 244 O TYR 15 -0.700 0.737 8.771 1.00 1.00 +ATOM 245 N GLU 16 -0.091 2.325 7.354 1.00 1.00 +ATOM 246 HN GLU 16 0.630 2.755 6.856 1.00 0.00 +ATOM 247 CA GLU 16 -1.480 2.859 7.281 1.00 1.00 +ATOM 248 HA GLU 16 -1.928 2.796 8.272 1.00 0.00 +ATOM 249 CB GLU 16 -1.422 4.321 6.809 1.00 1.00 +ATOM 250 HB1 GLU 16 -2.406 4.760 6.872 1.00 0.00 +ATOM 251 HB2 GLU 16 -1.084 4.364 5.788 1.00 0.00 +ATOM 252 CG GLU 16 -0.455 5.098 7.707 1.00 1.00 +ATOM 253 HG1 GLU 16 0.524 5.130 7.251 1.00 0.00 +ATOM 254 HG2 GLU 16 -0.384 4.616 8.672 1.00 0.00 +ATOM 255 CD GLU 16 -0.976 6.525 7.891 1.00 1.00 +ATOM 256 OE1 GLU 16 -1.834 6.681 8.744 1.00 1.00 +ATOM 257 OE2 GLU 16 -0.485 7.377 7.170 1.00 1.00 +ATOM 258 C GLU 16 -2.342 2.047 6.298 1.00 1.00 +ATOM 259 O GLU 16 -3.448 1.674 6.620 1.00 1.00 +ATOM 260 N ILE 17 -1.818 1.794 5.114 1.00 1.00 +ATOM 261 HN ILE 17 -0.927 2.116 4.892 1.00 0.00 +ATOM 262 CA ILE 17 -2.605 1.006 4.111 1.00 1.00 +ATOM 263 HA ILE 17 -3.345 1.651 3.644 1.00 0.00 +ATOM 264 CB ILE 17 -1.631 0.419 3.058 1.00 1.00 +ATOM 265 HB ILE 17 -0.966 -0.293 3.547 1.00 0.00 +ATOM 266 CG1 ILE 17 -0.798 1.518 2.432 1.00 1.00 +ATOM 267 HG11 ILE 17 -0.184 1.979 3.181 1.00 0.00 +ATOM 268 HG12 ILE 17 -1.447 2.260 1.999 1.00 0.00 +ATOM 269 CG2 ILE 17 -2.427 -0.268 1.920 1.00 1.00 +ATOM 270 HG21 ILE 17 -2.438 0.370 1.040 1.00 0.00 +ATOM 271 HG22 ILE 17 -3.444 -0.460 2.224 1.00 0.00 +ATOM 272 HG23 ILE 17 -1.952 -1.210 1.664 1.00 0.00 +ATOM 273 CD1 ILE 17 0.091 0.910 1.342 1.00 1.00 +ATOM 274 HD11 ILE 17 0.123 -0.163 1.448 1.00 0.00 +ATOM 275 HD12 ILE 17 1.085 1.298 1.433 1.00 0.00 +ATOM 276 HD13 ILE 17 -0.302 1.159 0.366 1.00 0.00 +ATOM 277 C ILE 17 -3.309 -0.158 4.785 1.00 1.00 +ATOM 278 O ILE 17 -4.378 -0.556 4.381 1.00 1.00 +ATOM 279 N LEU 18 -2.710 -0.667 5.820 1.00 1.00 +ATOM 280 HN LEU 18 -1.850 -0.293 6.137 1.00 0.00 +ATOM 281 CA LEU 18 -3.334 -1.820 6.517 1.00 1.00 +ATOM 282 HA LEU 18 -3.803 -2.452 5.770 1.00 0.00 +ATOM 283 CB LEU 18 -2.218 -2.574 7.236 1.00 1.00 +ATOM 284 HB1 LEU 18 -2.621 -3.164 8.039 1.00 0.00 +ATOM 285 HB2 LEU 18 -1.525 -1.859 7.641 1.00 0.00 +ATOM 286 CG LEU 18 -1.489 -3.481 6.221 1.00 1.00 +ATOM 287 HG LEU 18 -0.615 -3.910 6.689 1.00 0.00 +ATOM 288 CD1 LEU 18 -1.055 -2.625 5.016 1.00 1.00 +ATOM 289 HD11 LEU 18 -0.354 -3.169 4.412 1.00 0.00 +ATOM 290 HD12 LEU 18 -0.590 -1.734 5.365 1.00 0.00 +ATOM 291 HD13 LEU 18 -1.909 -2.357 4.417 1.00 0.00 +ATOM 292 CD2 LEU 18 -2.428 -4.619 5.748 1.00 1.00 +ATOM 293 HD21 LEU 18 -1.916 -5.565 5.817 1.00 0.00 +ATOM 294 HD22 LEU 18 -2.727 -4.456 4.720 1.00 0.00 +ATOM 295 HD23 LEU 18 -3.311 -4.649 6.370 1.00 0.00 +ATOM 296 C LEU 18 -4.404 -1.396 7.513 1.00 1.00 +ATOM 297 O LEU 18 -4.560 -1.998 8.559 1.00 1.00 +ATOM 298 N HIS 19 -5.117 -0.367 7.165 1.00 1.00 +ATOM 299 HN HIS 19 -4.916 0.099 6.331 1.00 0.00 +ATOM 300 CA HIS 19 -6.201 0.118 8.071 1.00 1.00 +ATOM 301 HA HIS 19 -6.433 -0.675 8.779 1.00 0.00 +ATOM 302 CB HIS 19 -5.693 1.341 8.815 1.00 1.00 +ATOM 303 HB1 HIS 19 -6.507 1.851 9.298 1.00 0.00 +ATOM 304 HB2 HIS 19 -5.191 2.012 8.138 1.00 0.00 +ATOM 305 CG HIS 19 -4.719 0.842 9.859 1.00 1.00 +ATOM 306 ND1 HIS 19 -3.529 1.186 9.944 1.00 1.00 +ATOM 307 HD1 HIS 19 -3.106 1.865 9.377 1.00 0.00 +ATOM 308 CD2 HIS 19 -4.900 -0.112 10.840 1.00 1.00 +ATOM 309 HD2 HIS 19 -5.820 -0.640 11.038 1.00 0.00 +ATOM 310 CE1 HIS 19 -2.937 0.552 10.861 1.00 1.00 +ATOM 311 HE1 HIS 19 -1.911 0.667 11.080 1.00 0.00 +ATOM 312 NE2 HIS 19 -3.736 -0.300 11.492 1.00 1.00 +ATOM 313 C HIS 19 -7.475 0.474 7.287 1.00 1.00 +ATOM 314 O HIS 19 -8.558 0.480 7.831 1.00 1.00 +ATOM 315 N LEU 20 -7.307 0.749 6.019 1.00 1.00 +ATOM 316 HN LEU 20 -6.409 0.719 5.632 1.00 0.00 +ATOM 317 CA LEU 20 -8.470 1.107 5.152 1.00 1.00 +ATOM 318 HA LEU 20 -8.716 2.138 5.313 1.00 0.00 +ATOM 319 CB LEU 20 -7.992 0.901 3.730 1.00 1.00 +ATOM 320 HB1 LEU 20 -8.808 1.051 3.040 1.00 0.00 +ATOM 321 HB2 LEU 20 -7.616 -0.103 3.636 1.00 0.00 +ATOM 322 CG LEU 20 -6.855 1.906 3.448 1.00 1.00 +ATOM 323 HG LEU 20 -6.110 1.834 4.229 1.00 0.00 +ATOM 324 CD1 LEU 20 -7.414 3.336 3.414 1.00 1.00 +ATOM 325 HD11 LEU 20 -8.451 3.324 3.115 1.00 0.00 +ATOM 326 HD12 LEU 20 -6.849 3.927 2.710 1.00 0.00 +ATOM 327 HD13 LEU 20 -7.333 3.783 4.394 1.00 0.00 +ATOM 328 CD2 LEU 20 -6.208 1.594 2.099 1.00 1.00 +ATOM 329 HD21 LEU 20 -6.909 1.795 1.304 1.00 0.00 +ATOM 330 HD22 LEU 20 -5.917 0.555 2.065 1.00 0.00 +ATOM 331 HD23 LEU 20 -5.331 2.213 1.964 1.00 0.00 +ATOM 332 C LEU 20 -9.703 0.176 5.430 1.00 1.00 +ATOM 333 O LEU 20 -9.779 -0.931 4.903 1.00 1.00 +ATOM 334 N PRO 21 -10.694 0.676 6.188 1.00 1.00 +ATOM 335 CA PRO 21 -11.882 -0.127 6.533 1.00 1.00 +ATOM 336 HA PRO 21 -11.578 -1.074 6.961 1.00 0.00 +ATOM 337 CB PRO 21 -12.624 0.729 7.579 1.00 1.00 +ATOM 338 HB1 PRO 21 -12.495 0.305 8.564 1.00 0.00 +ATOM 339 HB2 PRO 21 -13.677 0.773 7.340 1.00 0.00 +ATOM 340 CG PRO 21 -12.008 2.158 7.530 1.00 1.00 +ATOM 341 HG1 PRO 21 -11.761 2.494 8.522 1.00 0.00 +ATOM 342 HG2 PRO 21 -12.706 2.848 7.074 1.00 0.00 +ATOM 343 CD PRO 21 -10.743 2.076 6.680 1.00 1.00 +ATOM 344 HD1 PRO 21 -10.819 2.762 5.845 1.00 0.00 +ATOM 345 HD2 PRO 21 -9.876 2.304 7.277 1.00 0.00 +ATOM 346 C PRO 21 -12.832 -0.363 5.365 1.00 1.00 +ATOM 347 O PRO 21 -13.766 -1.130 5.490 1.00 1.00 +ATOM 348 N ASN 22 -12.589 0.277 4.256 1.00 1.00 +ATOM 349 HN ASN 22 -11.824 0.885 4.185 1.00 0.00 +ATOM 350 CA ASN 22 -13.506 0.082 3.107 1.00 1.00 +ATOM 351 HA ASN 22 -14.473 -0.233 3.487 1.00 0.00 +ATOM 352 CB ASN 22 -13.651 1.427 2.392 1.00 1.00 +ATOM 353 HB1 ASN 22 -14.550 1.917 2.729 1.00 0.00 +ATOM 354 HB2 ASN 22 -13.706 1.271 1.324 1.00 0.00 +ATOM 355 CG ASN 22 -12.445 2.314 2.714 1.00 1.00 +ATOM 356 OD1 ASN 22 -11.319 1.989 2.395 1.00 1.00 +ATOM 357 ND2 ASN 22 -12.638 3.442 3.343 1.00 1.00 +ATOM 358 HD21 ASN 22 -13.545 3.711 3.601 1.00 0.00 +ATOM 359 HD22 ASN 22 -11.878 4.020 3.558 1.00 0.00 +ATOM 360 C ASN 22 -13.030 -0.959 2.090 1.00 1.00 +ATOM 361 O ASN 22 -13.647 -1.087 1.051 1.00 1.00 +ATOM 362 N LEU 23 -11.959 -1.690 2.373 1.00 1.00 +ATOM 363 HN LEU 23 -11.438 -1.546 3.199 1.00 0.00 +ATOM 364 CA LEU 23 -11.517 -2.699 1.361 1.00 1.00 +ATOM 365 HA LEU 23 -12.284 -2.817 0.605 1.00 0.00 +ATOM 366 CB LEU 23 -10.203 -2.249 0.715 1.00 1.00 +ATOM 367 HB1 LEU 23 -10.229 -2.495 -0.329 1.00 0.00 +ATOM 368 HB2 LEU 23 -9.394 -2.785 1.174 1.00 0.00 +ATOM 369 CG LEU 23 -9.963 -0.747 0.877 1.00 1.00 +ATOM 370 HG LEU 23 -10.183 -0.432 1.879 1.00 0.00 +ATOM 371 CD1 LEU 23 -8.485 -0.470 0.583 1.00 1.00 +ATOM 372 HD11 LEU 23 -8.080 -1.257 -0.019 1.00 0.00 +ATOM 373 HD12 LEU 23 -7.941 -0.436 1.489 1.00 0.00 +ATOM 374 HD13 LEU 23 -8.376 0.471 0.079 1.00 0.00 +ATOM 375 CD2 LEU 23 -10.854 0.009 -0.116 1.00 1.00 +ATOM 376 HD21 LEU 23 -10.348 0.113 -1.063 1.00 0.00 +ATOM 377 HD22 LEU 23 -11.086 0.986 0.275 1.00 0.00 +ATOM 378 HD23 LEU 23 -11.771 -0.537 -0.267 1.00 0.00 +ATOM 379 C LEU 23 -11.224 -4.056 1.955 1.00 1.00 +ATOM 380 O LEU 23 -10.995 -4.198 3.141 1.00 1.00 +ATOM 381 N ASN 24 -11.245 -5.043 1.091 1.00 1.00 +ATOM 382 HN ASN 24 -11.460 -4.869 0.151 1.00 0.00 +ATOM 383 CA ASN 24 -10.949 -6.410 1.539 1.00 1.00 +ATOM 384 HA ASN 24 -11.210 -6.509 2.581 1.00 0.00 +ATOM 385 CB ASN 24 -11.707 -7.413 0.675 1.00 1.00 +ATOM 386 HB1 ASN 24 -12.584 -7.761 1.199 1.00 0.00 +ATOM 387 HB2 ASN 24 -11.064 -8.256 0.451 1.00 0.00 +ATOM 388 CG ASN 24 -12.127 -6.734 -0.617 1.00 1.00 +ATOM 389 OD1 ASN 24 -12.974 -5.864 -0.626 1.00 1.00 +ATOM 390 ND2 ASN 24 -11.566 -7.092 -1.725 1.00 1.00 +ATOM 391 HD21 ASN 24 -10.882 -7.795 -1.726 1.00 0.00 +ATOM 392 HD22 ASN 24 -11.819 -6.659 -2.552 1.00 0.00 +ATOM 393 C ASN 24 -9.464 -6.619 1.370 1.00 1.00 +ATOM 394 O ASN 24 -8.818 -5.864 0.651 1.00 1.00 +ATOM 395 N GLU 25 -8.930 -7.628 1.971 1.00 1.00 +ATOM 396 HN GLU 25 -9.474 -8.257 2.491 1.00 0.00 +ATOM 397 CA GLU 25 -7.477 -7.810 1.818 1.00 1.00 +ATOM 398 HA GLU 25 -7.049 -6.828 1.710 1.00 0.00 +ATOM 399 CB GLU 25 -6.898 -8.462 3.058 1.00 1.00 +ATOM 400 HB1 GLU 25 -6.529 -9.451 2.822 1.00 0.00 +ATOM 401 HB2 GLU 25 -7.652 -8.530 3.829 1.00 0.00 +ATOM 402 CG GLU 25 -5.748 -7.566 3.523 1.00 1.00 +ATOM 403 HG1 GLU 25 -6.135 -6.588 3.804 1.00 0.00 +ATOM 404 HG2 GLU 25 -5.039 -7.443 2.712 1.00 0.00 +ATOM 405 CD GLU 25 -5.045 -8.203 4.723 1.00 1.00 +ATOM 406 OE1 GLU 25 -3.852 -8.414 4.598 1.00 1.00 +ATOM 407 OE2 GLU 25 -5.741 -8.441 5.695 1.00 1.00 +ATOM 408 C GLU 25 -7.076 -8.589 0.589 1.00 1.00 +ATOM 409 O GLU 25 -5.932 -8.543 0.211 1.00 1.00 +ATOM 410 N GLU 26 -7.977 -9.294 -0.024 1.00 1.00 +ATOM 411 HN GLU 26 -8.902 -9.337 0.297 1.00 0.00 +ATOM 412 CA GLU 26 -7.543 -10.030 -1.233 1.00 1.00 +ATOM 413 HA GLU 26 -6.855 -10.827 -0.941 1.00 0.00 +ATOM 414 CB GLU 26 -8.777 -10.586 -1.967 1.00 1.00 +ATOM 415 HB1 GLU 26 -9.090 -9.891 -2.733 1.00 0.00 +ATOM 416 HB2 GLU 26 -9.585 -10.729 -1.265 1.00 0.00 +ATOM 417 CG GLU 26 -8.408 -11.927 -2.608 1.00 1.00 +ATOM 418 HG1 GLU 26 -8.288 -12.677 -1.840 1.00 0.00 +ATOM 419 HG2 GLU 26 -7.482 -11.828 -3.155 1.00 0.00 +ATOM 420 CD GLU 26 -9.518 -12.361 -3.568 1.00 1.00 +ATOM 421 OE1 GLU 26 -9.194 -13.137 -4.452 1.00 1.00 +ATOM 422 OE2 GLU 26 -10.626 -11.895 -3.364 1.00 1.00 +ATOM 423 C GLU 26 -6.813 -9.041 -2.135 1.00 1.00 +ATOM 424 O GLU 26 -5.678 -9.256 -2.536 1.00 1.00 +ATOM 425 N GLN 27 -7.466 -7.940 -2.384 1.00 1.00 +ATOM 426 HN GLN 27 -8.354 -7.799 -1.996 1.00 0.00 +ATOM 427 CA GLN 27 -6.854 -6.903 -3.239 1.00 1.00 +ATOM 428 HA GLN 27 -6.434 -7.372 -4.127 1.00 0.00 +ATOM 429 CB GLN 27 -7.926 -5.862 -3.614 1.00 1.00 +ATOM 430 HB1 GLN 27 -7.599 -5.309 -4.481 1.00 0.00 +ATOM 431 HB2 GLN 27 -8.066 -5.176 -2.792 1.00 0.00 +ATOM 432 CG GLN 27 -9.253 -6.562 -3.928 1.00 1.00 +ATOM 433 HG1 GLN 27 -10.002 -5.825 -4.180 1.00 0.00 +ATOM 434 HG2 GLN 27 -9.587 -7.123 -3.072 1.00 0.00 +ATOM 435 CD GLN 27 -9.057 -7.509 -5.113 1.00 1.00 +ATOM 436 OE1 GLN 27 -8.364 -8.502 -5.021 1.00 1.00 +ATOM 437 NE2 GLN 27 -9.652 -7.239 -6.243 1.00 1.00 +ATOM 438 HE21 GLN 27 -10.215 -6.440 -6.322 1.00 0.00 +ATOM 439 HE22 GLN 27 -9.536 -7.834 -7.012 1.00 0.00 +ATOM 440 C GLN 27 -5.744 -6.197 -2.470 1.00 1.00 +ATOM 441 O GLN 27 -4.635 -6.039 -2.968 1.00 1.00 +ATOM 442 N ARG 28 -6.053 -5.777 -1.257 1.00 1.00 +ATOM 443 HN ARG 28 -6.959 -5.918 -0.885 1.00 0.00 +ATOM 444 CA ARG 28 -5.011 -5.088 -0.467 1.00 1.00 +ATOM 445 HA ARG 28 -4.693 -4.232 -1.000 1.00 0.00 +ATOM 446 CB ARG 28 -5.567 -4.708 0.910 1.00 1.00 +ATOM 447 HB1 ARG 28 -5.231 -5.415 1.643 1.00 0.00 +ATOM 448 HB2 ARG 28 -6.646 -4.708 0.878 1.00 0.00 +ATOM 449 CG ARG 28 -5.070 -3.315 1.289 1.00 1.00 +ATOM 450 HG1 ARG 28 -5.641 -2.568 0.763 1.00 0.00 +ATOM 451 HG2 ARG 28 -4.029 -3.217 1.026 1.00 0.00 +ATOM 452 CD ARG 28 -5.238 -3.121 2.792 1.00 1.00 +ATOM 453 HD1 ARG 28 -5.455 -2.087 3.003 1.00 0.00 +ATOM 454 HD2 ARG 28 -4.333 -3.412 3.306 1.00 0.00 +ATOM 455 NE ARG 28 -6.369 -3.966 3.263 1.00 1.00 +ATOM 456 HE ARG 28 -6.931 -4.442 2.619 1.00 0.00 +ATOM 457 CZ ARG 28 -6.608 -4.063 4.539 1.00 1.00 +ATOM 458 NH1 ARG 28 -5.723 -4.641 5.303 1.00 1.00 +ATOM 459 HH11 ARG 28 -4.876 -4.998 4.905 1.00 0.00 +ATOM 460 HH12 ARG 28 -5.890 -4.727 6.285 1.00 0.00 +ATOM 461 NH2 ARG 28 -7.727 -3.580 5.011 1.00 1.00 +ATOM 462 HH21 ARG 28 -8.384 -3.143 4.393 1.00 0.00 +ATOM 463 HH22 ARG 28 -7.927 -3.645 5.987 1.00 0.00 +ATOM 464 C ARG 28 -3.823 -5.971 -0.311 1.00 1.00 +ATOM 465 O ARG 28 -2.769 -5.652 -0.819 1.00 1.00 +ATOM 466 N ASN 29 -3.988 -7.059 0.386 1.00 1.00 +ATOM 467 HN ASN 29 -4.850 -7.260 0.803 1.00 0.00 +ATOM 468 CA ASN 29 -2.840 -7.965 0.553 1.00 1.00 +ATOM 469 HA ASN 29 -2.160 -7.557 1.305 1.00 0.00 +ATOM 470 CB ASN 29 -3.342 -9.361 0.949 1.00 1.00 +ATOM 471 HB1 ASN 29 -3.977 -9.753 0.173 1.00 0.00 +ATOM 472 HB2 ASN 29 -3.895 -9.306 1.874 1.00 0.00 +ATOM 473 CG ASN 29 -2.147 -10.296 1.125 1.00 1.00 +ATOM 474 OD1 ASN 29 -1.296 -10.087 1.966 1.00 1.00 +ATOM 475 ND2 ASN 29 -2.047 -11.340 0.347 1.00 1.00 +ATOM 476 HD21 ASN 29 -2.732 -11.511 -0.333 1.00 0.00 +ATOM 477 HD22 ASN 29 -1.289 -11.951 0.443 1.00 0.00 +ATOM 478 C ASN 29 -2.111 -8.078 -0.763 1.00 1.00 +ATOM 479 O ASN 29 -0.942 -8.236 -0.792 1.00 1.00 +ATOM 480 N GLY 30 -2.829 -7.953 -1.841 1.00 1.00 +ATOM 481 HN GLY 30 -3.799 -7.793 -1.787 1.00 0.00 +ATOM 482 CA GLY 30 -2.163 -8.055 -3.155 1.00 1.00 +ATOM 483 HA1 GLY 30 -2.886 -7.864 -3.935 1.00 0.00 +ATOM 484 HA2 GLY 30 -1.770 -9.055 -3.278 1.00 0.00 +ATOM 485 C GLY 30 -1.013 -7.042 -3.276 1.00 1.00 +ATOM 486 O GLY 30 0.172 -7.412 -3.216 1.00 1.00 +ATOM 487 N PHE 31 -1.353 -5.773 -3.391 1.00 1.00 +ATOM 488 HN PHE 31 -2.301 -5.492 -3.360 1.00 0.00 +ATOM 489 CA PHE 31 -0.258 -4.785 -3.533 1.00 1.00 +ATOM 490 HA PHE 31 0.247 -5.001 -4.471 1.00 0.00 +ATOM 491 CB PHE 31 -0.764 -3.302 -3.545 1.00 1.00 +ATOM 492 HB1 PHE 31 -0.863 -2.973 -4.547 1.00 0.00 +ATOM 493 HB2 PHE 31 -0.029 -2.690 -3.053 1.00 0.00 +ATOM 494 CG PHE 31 -2.076 -3.039 -2.858 1.00 1.00 +ATOM 495 CD1 PHE 31 -3.267 -3.186 -3.534 1.00 1.00 +ATOM 496 HD1 PHE 31 -3.289 -3.700 -4.483 1.00 0.00 +ATOM 497 CD2 PHE 31 -2.082 -2.393 -1.640 1.00 1.00 +ATOM 498 HD2 PHE 31 -1.165 -2.271 -1.097 1.00 0.00 +ATOM 499 CE1 PHE 31 -4.427 -2.678 -3.000 1.00 1.00 +ATOM 500 HE1 PHE 31 -5.349 -2.800 -3.520 1.00 0.00 +ATOM 501 CE2 PHE 31 -3.238 -1.896 -1.124 1.00 1.00 +ATOM 502 HE2 PHE 31 -3.230 -1.398 -0.198 1.00 0.00 +ATOM 503 CZ PHE 31 -4.399 -2.028 -1.786 1.00 1.00 +ATOM 504 HZ PHE 31 -5.298 -1.656 -1.343 1.00 0.00 +ATOM 505 C PHE 31 0.773 -4.897 -2.432 1.00 1.00 +ATOM 506 O PHE 31 1.942 -5.149 -2.673 1.00 1.00 +ATOM 507 N ILE 32 0.344 -4.746 -1.251 1.00 1.00 +ATOM 508 HN ILE 32 -0.605 -4.608 -1.078 1.00 0.00 +ATOM 509 CA ILE 32 1.310 -4.819 -0.162 1.00 1.00 +ATOM 510 HA ILE 32 2.084 -4.088 -0.379 1.00 0.00 +ATOM 511 CB ILE 32 0.626 -4.452 1.126 1.00 1.00 +ATOM 512 HB ILE 32 1.064 -5.019 1.940 1.00 0.00 +ATOM 513 CG1 ILE 32 -0.865 -4.752 1.027 1.00 1.00 +ATOM 514 HG11 ILE 32 -0.996 -5.740 0.644 1.00 0.00 +ATOM 515 HG12 ILE 32 -1.335 -4.051 0.366 1.00 0.00 +ATOM 516 CG2 ILE 32 0.840 -2.947 1.306 1.00 1.00 +ATOM 517 HG21 ILE 32 0.598 -2.438 0.383 1.00 0.00 +ATOM 518 HG22 ILE 32 1.874 -2.758 1.547 1.00 0.00 +ATOM 519 HG23 ILE 32 0.216 -2.575 2.091 1.00 0.00 +ATOM 520 CD1 ILE 32 -1.517 -4.646 2.399 1.00 1.00 +ATOM 521 HD11 ILE 32 -0.842 -4.993 3.162 1.00 0.00 +ATOM 522 HD12 ILE 32 -2.410 -5.242 2.422 1.00 0.00 +ATOM 523 HD13 ILE 32 -1.776 -3.623 2.588 1.00 0.00 +ATOM 524 C ILE 32 1.982 -6.170 -0.026 1.00 1.00 +ATOM 525 O ILE 32 3.148 -6.218 0.292 1.00 1.00 +ATOM 526 N GLN 33 1.279 -7.247 -0.267 1.00 1.00 +ATOM 527 HN GLN 33 0.348 -7.192 -0.532 1.00 0.00 +ATOM 528 CA GLN 33 1.976 -8.551 -0.119 1.00 1.00 +ATOM 529 HA GLN 33 2.164 -8.704 0.942 1.00 0.00 +ATOM 530 CB GLN 33 1.158 -9.717 -0.719 1.00 1.00 +ATOM 531 HB1 GLN 33 0.785 -9.441 -1.695 1.00 0.00 +ATOM 532 HB2 GLN 33 0.331 -9.956 -0.068 1.00 0.00 +ATOM 533 CG GLN 33 2.058 -10.953 -0.851 1.00 1.00 +ATOM 534 HG1 GLN 33 2.642 -11.077 0.050 1.00 0.00 +ATOM 535 HG2 GLN 33 2.722 -10.839 -1.694 1.00 0.00 +ATOM 536 CD GLN 33 1.186 -12.190 -1.064 1.00 1.00 +ATOM 537 OE1 GLN 33 0.550 -12.345 -2.087 1.00 1.00 +ATOM 538 NE2 GLN 33 1.131 -13.095 -0.127 1.00 1.00 +ATOM 539 HE21 GLN 33 1.644 -12.977 0.699 1.00 0.00 +ATOM 540 HE22 GLN 33 0.575 -13.893 -0.248 1.00 0.00 +ATOM 541 C GLN 33 3.292 -8.473 -0.831 1.00 1.00 +ATOM 542 O GLN 33 4.262 -9.081 -0.423 1.00 1.00 +ATOM 543 N SER 34 3.318 -7.718 -1.896 1.00 1.00 +ATOM 544 HN SER 34 2.496 -7.238 -2.215 1.00 0.00 +ATOM 545 CA SER 34 4.593 -7.600 -2.617 1.00 1.00 +ATOM 546 HA SER 34 5.064 -8.582 -2.662 1.00 0.00 +ATOM 547 CB SER 34 4.326 -7.054 -4.019 1.00 1.00 +ATOM 548 HB1 SER 34 4.633 -7.767 -4.770 1.00 0.00 +ATOM 549 HB2 SER 34 4.832 -6.114 -4.165 1.00 0.00 +ATOM 550 OG SER 34 2.917 -6.880 -4.056 1.00 1.00 +ATOM 551 HG SER 34 2.521 -7.717 -4.309 1.00 0.00 +ATOM 552 C SER 34 5.513 -6.643 -1.856 1.00 1.00 +ATOM 553 O SER 34 6.709 -6.824 -1.834 1.00 1.00 +ATOM 554 N LEU 35 4.926 -5.638 -1.229 1.00 1.00 +ATOM 555 HN LEU 35 3.959 -5.514 -1.283 1.00 0.00 +ATOM 556 CA LEU 35 5.740 -4.668 -0.465 1.00 1.00 +ATOM 557 HA LEU 35 6.411 -4.170 -1.148 1.00 0.00 +ATOM 558 CB LEU 35 4.772 -3.656 0.192 1.00 1.00 +ATOM 559 HB1 LEU 35 4.055 -4.179 0.777 1.00 0.00 +ATOM 560 HB2 LEU 35 4.266 -3.096 -0.577 1.00 0.00 +ATOM 561 CG LEU 35 5.540 -2.712 1.099 1.00 1.00 +ATOM 562 HG LEU 35 6.576 -2.776 0.865 1.00 0.00 +ATOM 563 CD1 LEU 35 5.306 -3.115 2.559 1.00 1.00 +ATOM 564 HD11 LEU 35 5.597 -4.141 2.709 1.00 0.00 +ATOM 565 HD12 LEU 35 4.258 -3.004 2.803 1.00 0.00 +ATOM 566 HD13 LEU 35 5.889 -2.481 3.210 1.00 0.00 +ATOM 567 CD2 LEU 35 5.031 -1.266 0.915 1.00 1.00 +ATOM 568 HD21 LEU 35 5.656 -0.588 1.475 1.00 0.00 +ATOM 569 HD22 LEU 35 4.016 -1.190 1.278 1.00 0.00 +ATOM 570 HD23 LEU 35 5.052 -0.986 -0.125 1.00 0.00 +ATOM 571 C LEU 35 6.567 -5.355 0.625 1.00 1.00 +ATOM 572 O LEU 35 7.691 -4.970 0.875 1.00 1.00 +ATOM 573 N LYS 36 6.008 -6.354 1.259 1.00 1.00 +ATOM 574 HN LYS 36 5.097 -6.638 1.038 1.00 0.00 +ATOM 575 CA LYS 36 6.784 -7.045 2.332 1.00 1.00 +ATOM 576 HA LYS 36 7.454 -6.319 2.786 1.00 0.00 +ATOM 577 CB LYS 36 5.817 -7.610 3.397 1.00 1.00 +ATOM 578 HB1 LYS 36 5.718 -6.895 4.196 1.00 0.00 +ATOM 579 HB2 LYS 36 6.229 -8.522 3.801 1.00 0.00 +ATOM 580 CG LYS 36 4.430 -7.907 2.784 1.00 1.00 +ATOM 581 HG1 LYS 36 3.982 -8.744 3.302 1.00 0.00 +ATOM 582 HG2 LYS 36 4.541 -8.168 1.742 1.00 0.00 +ATOM 583 CD LYS 36 3.513 -6.673 2.914 1.00 1.00 +ATOM 584 HD1 LYS 36 2.581 -6.866 2.408 1.00 0.00 +ATOM 585 HD2 LYS 36 3.989 -5.814 2.459 1.00 0.00 +ATOM 586 CE LYS 36 3.222 -6.383 4.397 1.00 1.00 +ATOM 587 HE1 LYS 36 3.838 -5.562 4.734 1.00 0.00 +ATOM 588 HE2 LYS 36 3.443 -7.256 4.992 1.00 0.00 +ATOM 589 NZ LYS 36 1.788 -6.022 4.580 1.00 1.00 +ATOM 590 HZ1 LYS 36 1.193 -6.848 4.367 1.00 0.00 +ATOM 591 HZ2 LYS 36 1.543 -5.243 3.937 1.00 0.00 +ATOM 592 HZ3 LYS 36 1.629 -5.723 5.563 1.00 0.00 +ATOM 593 C LYS 36 7.633 -8.194 1.781 1.00 1.00 +ATOM 594 O LYS 36 8.790 -8.330 2.132 1.00 1.00 +ATOM 595 N ASP 37 7.055 -9.001 0.933 1.00 1.00 +ATOM 596 HN ASP 37 6.122 -8.862 0.674 1.00 0.00 +ATOM 597 CA ASP 37 7.833 -10.140 0.367 1.00 1.00 +ATOM 598 HA ASP 37 8.514 -10.513 1.128 1.00 0.00 +ATOM 599 CB ASP 37 6.847 -11.232 -0.066 1.00 1.00 +ATOM 600 HB1 ASP 37 7.389 -12.078 -0.464 1.00 0.00 +ATOM 601 HB2 ASP 37 6.184 -10.846 -0.826 1.00 0.00 +ATOM 602 CG ASP 37 6.024 -11.682 1.142 1.00 1.00 +ATOM 603 OD1 ASP 37 5.766 -10.824 1.970 1.00 1.00 +ATOM 604 OD2 ASP 37 5.698 -12.859 1.167 1.00 1.00 +ATOM 605 C ASP 37 8.645 -9.708 -0.852 1.00 1.00 +ATOM 606 O ASP 37 9.464 -10.453 -1.349 1.00 1.00 +ATOM 607 N ASP 38 8.403 -8.517 -1.308 1.00 1.00 +ATOM 608 HN ASP 38 7.733 -7.949 -0.871 1.00 0.00 +ATOM 609 CA ASP 38 9.147 -8.019 -2.491 1.00 1.00 +ATOM 610 HA ASP 38 10.142 -8.451 -2.496 1.00 0.00 +ATOM 611 CB ASP 38 8.375 -8.442 -3.751 1.00 1.00 +ATOM 612 HB1 ASP 38 8.430 -7.662 -4.496 1.00 0.00 +ATOM 613 HB2 ASP 38 7.340 -8.629 -3.503 1.00 0.00 +ATOM 614 CG ASP 38 9.001 -9.721 -4.310 1.00 1.00 +ATOM 615 OD1 ASP 38 9.649 -9.603 -5.337 1.00 1.00 +ATOM 616 OD2 ASP 38 8.799 -10.744 -3.678 1.00 1.00 +ATOM 617 C ASP 38 9.229 -6.487 -2.453 1.00 1.00 +ATOM 618 O ASP 38 8.419 -5.811 -3.057 1.00 1.00 +ATOM 619 N PRO 39 10.203 -5.957 -1.725 1.00 1.00 +ATOM 620 CA PRO 39 10.363 -4.508 -1.618 1.00 1.00 +ATOM 621 HA PRO 39 9.444 -4.085 -1.245 1.00 0.00 +ATOM 622 CB PRO 39 11.508 -4.314 -0.595 1.00 1.00 +ATOM 623 HB1 PRO 39 11.160 -3.724 0.240 1.00 0.00 +ATOM 624 HB2 PRO 39 12.343 -3.820 -1.062 1.00 0.00 +ATOM 625 CG PRO 39 11.938 -5.724 -0.102 1.00 1.00 +ATOM 626 HG1 PRO 39 11.687 -5.843 0.943 1.00 0.00 +ATOM 627 HG2 PRO 39 13.001 -5.854 -0.237 1.00 0.00 +ATOM 628 CD PRO 39 11.172 -6.751 -0.943 1.00 1.00 +ATOM 629 HD1 PRO 39 11.853 -7.268 -1.604 1.00 0.00 +ATOM 630 HD2 PRO 39 10.653 -7.455 -0.309 1.00 0.00 +ATOM 631 C PRO 39 10.745 -3.854 -2.966 1.00 1.00 +ATOM 632 O PRO 39 11.449 -2.864 -2.996 1.00 1.00 +ATOM 633 N SER 40 10.263 -4.415 -4.051 1.00 1.00 +ATOM 634 HN SER 40 9.704 -5.205 -3.989 1.00 0.00 +ATOM 635 CA SER 40 10.591 -3.842 -5.388 1.00 1.00 +ATOM 636 HA SER 40 11.574 -3.378 -5.335 1.00 0.00 +ATOM 637 CB SER 40 10.601 -4.998 -6.396 1.00 1.00 +ATOM 638 HB1 SER 40 9.602 -5.353 -6.582 1.00 0.00 +ATOM 639 HB2 SER 40 11.226 -5.804 -6.042 1.00 0.00 +ATOM 640 OG SER 40 11.150 -4.433 -7.575 1.00 1.00 +ATOM 641 HG SER 40 11.846 -3.824 -7.316 1.00 0.00 +ATOM 642 C SER 40 9.568 -2.783 -5.847 1.00 1.00 +ATOM 643 O SER 40 9.811 -1.599 -5.732 1.00 1.00 +ATOM 644 N GLN 41 8.441 -3.233 -6.365 1.00 1.00 +ATOM 645 HN GLN 41 8.282 -4.195 -6.433 1.00 0.00 +ATOM 646 CA GLN 41 7.400 -2.264 -6.840 1.00 1.00 +ATOM 647 HA GLN 41 7.890 -1.438 -7.351 1.00 0.00 +ATOM 648 CB GLN 41 6.448 -3.014 -7.790 1.00 1.00 +ATOM 649 HB1 GLN 41 5.449 -2.612 -7.694 1.00 0.00 +ATOM 650 HB2 GLN 41 6.432 -4.062 -7.531 1.00 0.00 +ATOM 651 CG GLN 41 6.931 -2.852 -9.234 1.00 1.00 +ATOM 652 HG1 GLN 41 7.016 -1.804 -9.480 1.00 0.00 +ATOM 653 HG2 GLN 41 6.228 -3.319 -9.908 1.00 0.00 +ATOM 654 CD GLN 41 8.297 -3.523 -9.389 1.00 1.00 +ATOM 655 OE1 GLN 41 9.247 -3.187 -8.710 1.00 1.00 +ATOM 656 NE2 GLN 41 8.436 -4.478 -10.268 1.00 1.00 +ATOM 657 HE21 GLN 41 7.671 -4.755 -10.816 1.00 0.00 +ATOM 658 HE22 GLN 41 9.305 -4.917 -10.382 1.00 0.00 +ATOM 659 C GLN 41 6.583 -1.714 -5.673 1.00 1.00 +ATOM 660 O GLN 41 5.580 -1.055 -5.860 1.00 1.00 +ATOM 661 N SER 42 7.040 -1.994 -4.501 1.00 1.00 +ATOM 662 HN SER 42 7.858 -2.526 -4.414 1.00 0.00 +ATOM 663 CA SER 42 6.338 -1.522 -3.281 1.00 1.00 +ATOM 664 HA SER 42 5.454 -2.122 -3.117 1.00 0.00 +ATOM 665 CB SER 42 7.308 -1.693 -2.151 1.00 1.00 +ATOM 666 HB1 SER 42 6.802 -1.908 -1.241 1.00 0.00 +ATOM 667 HB2 SER 42 7.922 -0.813 -2.046 1.00 0.00 +ATOM 668 OG SER 42 8.080 -2.803 -2.568 1.00 1.00 +ATOM 669 HG SER 42 7.806 -3.566 -2.054 1.00 0.00 +ATOM 670 C SER 42 5.951 -0.049 -3.347 1.00 1.00 +ATOM 671 O SER 42 4.928 0.351 -2.829 1.00 1.00 +ATOM 672 N ALA 43 6.780 0.736 -3.955 1.00 1.00 +ATOM 673 HN ALA 43 7.607 0.381 -4.345 1.00 0.00 +ATOM 674 CA ALA 43 6.463 2.177 -4.048 1.00 1.00 +ATOM 675 HA ALA 43 6.213 2.540 -3.063 1.00 0.00 +ATOM 676 CB ALA 43 7.701 2.889 -4.599 1.00 1.00 +ATOM 677 HB1 ALA 43 8.522 2.779 -3.902 1.00 0.00 +ATOM 678 HB2 ALA 43 7.490 3.935 -4.740 1.00 0.00 +ATOM 679 HB3 ALA 43 7.982 2.449 -5.544 1.00 0.00 +ATOM 680 C ALA 43 5.279 2.414 -4.977 1.00 1.00 +ATOM 681 O ALA 43 4.280 3.026 -4.604 1.00 1.00 +ATOM 682 N ASN 44 5.397 1.939 -6.164 1.00 1.00 +ATOM 683 HN ASN 44 6.206 1.458 -6.433 1.00 0.00 +ATOM 684 CA ASN 44 4.293 2.127 -7.101 1.00 1.00 +ATOM 685 HA ASN 44 4.146 3.194 -7.268 1.00 0.00 +ATOM 686 CB ASN 44 4.667 1.416 -8.394 1.00 1.00 +ATOM 687 HB1 ASN 44 5.384 0.638 -8.178 1.00 0.00 +ATOM 688 HB2 ASN 44 5.115 2.129 -9.076 1.00 0.00 +ATOM 689 CG ASN 44 3.418 0.806 -9.034 1.00 1.00 +ATOM 690 OD1 ASN 44 2.415 1.467 -9.221 1.00 1.00 +ATOM 691 ND2 ASN 44 3.437 -0.452 -9.384 1.00 1.00 +ATOM 692 HD21 ASN 44 4.242 -0.989 -9.236 1.00 0.00 +ATOM 693 HD22 ASN 44 2.645 -0.858 -9.795 1.00 0.00 +ATOM 694 C ASN 44 3.020 1.536 -6.497 1.00 1.00 +ATOM 695 O ASN 44 1.937 2.046 -6.700 1.00 1.00 +ATOM 696 N LEU 45 3.181 0.463 -5.752 1.00 1.00 +ATOM 697 HN LEU 45 4.069 0.070 -5.633 1.00 0.00 +ATOM 698 CA LEU 45 2.007 -0.171 -5.109 1.00 1.00 +ATOM 699 HA LEU 45 1.306 -0.513 -5.859 1.00 0.00 +ATOM 700 CB LEU 45 2.514 -1.325 -4.217 1.00 1.00 +ATOM 701 HB1 LEU 45 1.907 -1.378 -3.324 1.00 0.00 +ATOM 702 HB2 LEU 45 3.527 -1.141 -3.930 1.00 0.00 +ATOM 703 CG LEU 45 2.436 -2.667 -4.948 1.00 1.00 +ATOM 704 HG LEU 45 1.456 -3.060 -4.834 1.00 0.00 +ATOM 705 CD1 LEU 45 2.780 -2.538 -6.442 1.00 1.00 +ATOM 706 HD11 LEU 45 3.254 -3.449 -6.776 1.00 0.00 +ATOM 707 HD12 LEU 45 3.453 -1.719 -6.600 1.00 0.00 +ATOM 708 HD13 LEU 45 1.880 -2.383 -7.018 1.00 0.00 +ATOM 709 CD2 LEU 45 3.435 -3.620 -4.327 1.00 1.00 +ATOM 710 HD21 LEU 45 3.457 -3.485 -3.255 1.00 0.00 +ATOM 711 HD22 LEU 45 4.418 -3.431 -4.730 1.00 0.00 +ATOM 712 HD23 LEU 45 3.150 -4.624 -4.557 1.00 0.00 +ATOM 713 C LEU 45 1.327 0.853 -4.234 1.00 1.00 +ATOM 714 O LEU 45 0.121 0.994 -4.254 1.00 1.00 +ATOM 715 N LEU 46 2.119 1.551 -3.468 1.00 1.00 +ATOM 716 HN LEU 46 3.085 1.398 -3.470 1.00 0.00 +ATOM 717 CA LEU 46 1.562 2.567 -2.599 1.00 1.00 +ATOM 718 HA LEU 46 1.059 2.105 -1.763 1.00 0.00 +ATOM 719 CB LEU 46 2.743 3.446 -2.148 1.00 1.00 +ATOM 720 HB1 LEU 46 2.708 4.391 -2.660 1.00 0.00 +ATOM 721 HB2 LEU 46 3.666 2.952 -2.397 1.00 0.00 +ATOM 722 CG LEU 46 2.736 3.696 -0.657 1.00 1.00 +ATOM 723 HG LEU 46 3.438 4.463 -0.466 1.00 0.00 +ATOM 724 CD1 LEU 46 1.352 4.158 -0.168 1.00 1.00 +ATOM 725 HD11 LEU 46 0.687 4.303 -0.991 1.00 0.00 +ATOM 726 HD12 LEU 46 1.458 5.095 0.351 1.00 0.00 +ATOM 727 HD13 LEU 46 0.936 3.425 0.501 1.00 0.00 +ATOM 728 CD2 LEU 46 3.181 2.425 0.088 1.00 1.00 +ATOM 729 HD21 LEU 46 4.232 2.251 -0.088 1.00 0.00 +ATOM 730 HD22 LEU 46 2.629 1.573 -0.259 1.00 0.00 +ATOM 731 HD23 LEU 46 3.018 2.549 1.146 1.00 0.00 +ATOM 732 C LEU 46 0.575 3.417 -3.376 1.00 1.00 +ATOM 733 O LEU 46 -0.565 3.549 -2.995 1.00 1.00 +ATOM 734 N ALA 47 1.024 3.962 -4.463 1.00 1.00 +ATOM 735 HN ALA 47 1.958 3.806 -4.754 1.00 0.00 +ATOM 736 CA ALA 47 0.108 4.814 -5.270 1.00 1.00 +ATOM 737 HA ALA 47 -0.129 5.710 -4.702 1.00 0.00 +ATOM 738 CB ALA 47 0.819 5.175 -6.580 1.00 1.00 +ATOM 739 HB1 ALA 47 0.146 5.723 -7.221 1.00 0.00 +ATOM 740 HB2 ALA 47 1.134 4.271 -7.085 1.00 0.00 +ATOM 741 HB3 ALA 47 1.684 5.784 -6.369 1.00 0.00 +ATOM 742 C ALA 47 -1.195 4.081 -5.610 1.00 1.00 +ATOM 743 O ALA 47 -2.274 4.491 -5.211 1.00 1.00 +ATOM 744 N GLU 48 -1.065 3.010 -6.336 1.00 1.00 +ATOM 745 HN GLU 48 -0.171 2.717 -6.620 1.00 0.00 +ATOM 746 CA GLU 48 -2.269 2.225 -6.731 1.00 1.00 +ATOM 747 HA GLU 48 -2.824 2.793 -7.474 1.00 0.00 +ATOM 748 CB GLU 48 -1.789 0.896 -7.327 1.00 1.00 +ATOM 749 HB1 GLU 48 -2.639 0.297 -7.613 1.00 0.00 +ATOM 750 HB2 GLU 48 -1.205 0.359 -6.595 1.00 0.00 +ATOM 751 CG GLU 48 -0.928 1.189 -8.559 1.00 1.00 +ATOM 752 HG1 GLU 48 0.080 0.839 -8.392 1.00 0.00 +ATOM 753 HG2 GLU 48 -0.909 2.252 -8.747 1.00 0.00 +ATOM 754 CD GLU 48 -1.518 0.472 -9.774 1.00 1.00 +ATOM 755 OE1 GLU 48 -2.405 1.060 -10.373 1.00 1.00 +ATOM 756 OE2 GLU 48 -1.050 -0.624 -10.035 1.00 1.00 +ATOM 757 C GLU 48 -3.200 1.927 -5.549 1.00 1.00 +ATOM 758 O GLU 48 -4.405 1.975 -5.691 1.00 1.00 +ATOM 759 N ALA 49 -2.639 1.627 -4.408 1.00 1.00 +ATOM 760 HN ALA 49 -1.662 1.602 -4.325 1.00 0.00 +ATOM 761 CA ALA 49 -3.508 1.323 -3.231 1.00 1.00 +ATOM 762 HA ALA 49 -4.150 0.479 -3.479 1.00 0.00 +ATOM 763 CB ALA 49 -2.617 0.987 -2.033 1.00 1.00 +ATOM 764 HB1 ALA 49 -3.234 0.724 -1.185 1.00 0.00 +ATOM 765 HB2 ALA 49 -2.014 1.843 -1.777 1.00 0.00 +ATOM 766 HB3 ALA 49 -1.975 0.156 -2.278 1.00 0.00 +ATOM 767 C ALA 49 -4.384 2.510 -2.856 1.00 1.00 +ATOM 768 O ALA 49 -5.597 2.414 -2.863 1.00 1.00 +ATOM 769 N LYS 50 -3.755 3.606 -2.524 1.00 1.00 +ATOM 770 HN LYS 50 -2.778 3.636 -2.532 1.00 0.00 +ATOM 771 CA LYS 50 -4.544 4.805 -2.143 1.00 1.00 +ATOM 772 HA LYS 50 -4.956 4.650 -1.150 1.00 0.00 +ATOM 773 CB LYS 50 -3.631 6.049 -2.178 1.00 1.00 +ATOM 774 HB1 LYS 50 -4.163 6.900 -1.774 1.00 0.00 +ATOM 775 HB2 LYS 50 -3.358 6.263 -3.200 1.00 0.00 +ATOM 776 CG LYS 50 -2.353 5.794 -1.350 1.00 1.00 +ATOM 777 HG1 LYS 50 -1.650 6.595 -1.525 1.00 0.00 +ATOM 778 HG2 LYS 50 -1.905 4.871 -1.652 1.00 0.00 +ATOM 779 CD LYS 50 -2.689 5.732 0.149 1.00 1.00 +ATOM 780 HD1 LYS 50 -3.732 5.949 0.304 1.00 0.00 +ATOM 781 HD2 LYS 50 -2.096 6.463 0.679 1.00 0.00 +ATOM 782 CE LYS 50 -2.366 4.327 0.688 1.00 1.00 +ATOM 783 HE1 LYS 50 -1.293 4.172 0.687 1.00 0.00 +ATOM 784 HE2 LYS 50 -2.828 3.574 0.062 1.00 0.00 +ATOM 785 NZ LYS 50 -2.881 4.181 2.080 1.00 1.00 +ATOM 786 HZ1 LYS 50 -3.219 5.103 2.422 1.00 0.00 +ATOM 787 HZ2 LYS 50 -2.119 3.839 2.698 1.00 0.00 +ATOM 788 HZ3 LYS 50 -3.667 3.499 2.089 1.00 0.00 +ATOM 789 C LYS 50 -5.695 5.004 -3.118 1.00 1.00 +ATOM 790 O LYS 50 -6.754 5.465 -2.745 1.00 1.00 +ATOM 791 N LYS 51 -5.464 4.655 -4.355 1.00 1.00 +ATOM 792 HN LYS 51 -4.580 4.303 -4.618 1.00 0.00 +ATOM 793 CA LYS 51 -6.543 4.809 -5.365 1.00 1.00 +ATOM 794 HA LYS 51 -6.954 5.815 -5.303 1.00 0.00 +ATOM 795 CB LYS 51 -5.946 4.533 -6.753 1.00 1.00 +ATOM 796 HB1 LYS 51 -6.390 3.640 -7.166 1.00 0.00 +ATOM 797 HB2 LYS 51 -4.881 4.388 -6.665 1.00 0.00 +ATOM 798 CG LYS 51 -6.229 5.721 -7.676 1.00 1.00 +ATOM 799 HG1 LYS 51 -5.805 6.620 -7.254 1.00 0.00 +ATOM 800 HG2 LYS 51 -7.296 5.850 -7.789 1.00 0.00 +ATOM 801 CD LYS 51 -5.596 5.446 -9.041 1.00 1.00 +ATOM 802 HD1 LYS 51 -6.033 4.556 -9.470 1.00 0.00 +ATOM 803 HD2 LYS 51 -4.532 5.298 -8.924 1.00 0.00 +ATOM 804 CE LYS 51 -5.851 6.638 -9.964 1.00 1.00 +ATOM 805 HE1 LYS 51 -4.909 7.037 -10.309 1.00 0.00 +ATOM 806 HE2 LYS 51 -6.384 7.407 -9.424 1.00 0.00 +ATOM 807 NZ LYS 51 -6.661 6.219 -11.139 1.00 1.00 +ATOM 808 HZ1 LYS 51 -6.416 5.242 -11.396 1.00 0.00 +ATOM 809 HZ2 LYS 51 -6.459 6.850 -11.941 1.00 0.00 +ATOM 810 HZ3 LYS 51 -7.671 6.272 -10.900 1.00 0.00 +ATOM 811 C LYS 51 -7.652 3.792 -5.100 1.00 1.00 +ATOM 812 O LYS 51 -8.821 4.132 -5.032 1.00 1.00 +ATOM 813 N LEU 52 -7.253 2.556 -4.952 1.00 1.00 +ATOM 814 HN LEU 52 -6.300 2.337 -5.015 1.00 0.00 +ATOM 815 CA LEU 52 -8.245 1.486 -4.688 1.00 1.00 +ATOM 816 HA LEU 52 -8.926 1.426 -5.534 1.00 0.00 +ATOM 817 CB LEU 52 -7.458 0.152 -4.521 1.00 1.00 +ATOM 818 HB1 LEU 52 -6.648 0.296 -3.820 1.00 0.00 +ATOM 819 HB2 LEU 52 -7.042 -0.125 -5.478 1.00 0.00 +ATOM 820 CG LEU 52 -8.393 -0.974 -4.012 1.00 1.00 +ATOM 821 HG LEU 52 -9.417 -0.734 -4.251 1.00 0.00 +ATOM 822 CD1 LEU 52 -8.023 -2.330 -4.646 1.00 1.00 +ATOM 823 HD11 LEU 52 -6.999 -2.326 -4.968 1.00 0.00 +ATOM 824 HD12 LEU 52 -8.659 -2.523 -5.489 1.00 0.00 +ATOM 825 HD13 LEU 52 -8.159 -3.121 -3.915 1.00 0.00 +ATOM 826 CD2 LEU 52 -8.234 -1.108 -2.506 1.00 1.00 +ATOM 827 HD21 LEU 52 -8.095 -0.144 -2.066 1.00 0.00 +ATOM 828 HD22 LEU 52 -7.379 -1.722 -2.276 1.00 0.00 +ATOM 829 HD23 LEU 52 -9.111 -1.564 -2.090 1.00 0.00 +ATOM 830 C LEU 52 -9.054 1.810 -3.419 1.00 1.00 +ATOM 831 O LEU 52 -10.074 1.207 -3.158 1.00 1.00 +ATOM 832 N ASN 53 -8.586 2.777 -2.660 1.00 1.00 +ATOM 833 HN ASN 53 -7.765 3.252 -2.910 1.00 0.00 +ATOM 834 CA ASN 53 -9.311 3.156 -1.416 1.00 1.00 +ATOM 835 HA ASN 53 -9.507 2.270 -0.834 1.00 0.00 +ATOM 836 CB ASN 53 -8.430 4.141 -0.638 1.00 1.00 +ATOM 837 HB1 ASN 53 -8.428 5.071 -1.145 1.00 0.00 +ATOM 838 HB2 ASN 53 -7.421 3.763 -0.576 1.00 0.00 +ATOM 839 CG ASN 53 -8.983 4.347 0.773 1.00 1.00 +ATOM 840 OD1 ASN 53 -8.478 5.138 1.544 1.00 1.00 +ATOM 841 ND2 ASN 53 -10.016 3.669 1.138 1.00 1.00 +ATOM 842 HD21 ASN 53 -10.420 3.052 0.511 1.00 0.00 +ATOM 843 HD22 ASN 53 -10.387 3.771 2.050 1.00 0.00 +ATOM 844 C ASN 53 -10.633 3.843 -1.749 1.00 1.00 +ATOM 845 O ASN 53 -11.694 3.342 -1.435 1.00 1.00 +ATOM 846 N ASP 54 -10.540 4.982 -2.381 1.00 1.00 +ATOM 847 HN ASP 54 -9.661 5.347 -2.612 1.00 0.00 +ATOM 848 CA ASP 54 -11.774 5.722 -2.745 1.00 1.00 +ATOM 849 HA ASP 54 -12.307 5.994 -1.837 1.00 0.00 +ATOM 850 CB ASP 54 -11.367 6.975 -3.535 1.00 1.00 +ATOM 851 HB1 ASP 54 -11.139 6.704 -4.555 1.00 0.00 +ATOM 852 HB2 ASP 54 -10.495 7.425 -3.083 1.00 0.00 +ATOM 853 CG ASP 54 -12.520 7.983 -3.525 1.00 1.00 +ATOM 854 OD1 ASP 54 -13.609 7.563 -3.879 1.00 1.00 +ATOM 855 OD2 ASP 54 -12.244 9.117 -3.168 1.00 1.00 +ATOM 856 C ASP 54 -12.684 4.872 -3.621 1.00 1.00 +ATOM 857 O ASP 54 -13.892 4.925 -3.501 1.00 1.00 +ATOM 858 N ALA 55 -12.089 4.098 -4.486 1.00 1.00 +ATOM 859 HN ALA 55 -11.108 4.081 -4.545 1.00 0.00 +ATOM 860 CA ALA 55 -12.910 3.242 -5.380 1.00 1.00 +ATOM 861 HA ALA 55 -13.466 3.881 -6.064 1.00 0.00 +ATOM 862 CB ALA 55 -11.969 2.312 -6.155 1.00 1.00 +ATOM 863 HB1 ALA 55 -10.947 2.520 -5.883 1.00 0.00 +ATOM 864 HB2 ALA 55 -12.092 2.471 -7.217 1.00 0.00 +ATOM 865 HB3 ALA 55 -12.196 1.282 -5.921 1.00 0.00 +ATOM 866 C ALA 55 -13.902 2.394 -4.583 1.00 1.00 +ATOM 867 O ALA 55 -14.737 1.720 -5.153 1.00 1.00 +END diff --git a/ctest/prota_ENE.inp b/ctest/prota_ENE.inp new file mode 100644 index 0000000..9bf9e5b --- /dev/null +++ b/ctest/prota_ENE.inp @@ -0,0 +1,10 @@ +Test energii - 1bdd - pdbstart +SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 +WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & +WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +CUTOFF=7.00000 WCORR4=0.00000 +prota.pdb + 0 + 0 diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh new file mode 100755 index 0000000..e8107d7 --- /dev/null +++ b/ctest/prota_unres_energy_check.sh @@ -0,0 +1,56 @@ +#!/bin/bash +# +# Writen by Dawid Jagieła and Adam Sieradzan +# +# +#---------------------------------------- +# variables + +extremediff="10000.0" # extreme energy difference, comething went terribly wrong +expectenergy="-56066670.000000" # expected total energy +cutoffdiff="0.1" # energy cutoff variation - more then this rises warning +file=$1 # Output file to search energy value from + +function floating(){ + echo $1 | sed -e 's/[eE]+/*10^/' +} + +#--------------------------------------------------------------------------- +# MAIN CODE +#--------------------------------------------------------------------------- + +# Check if file exist +if [ ! -f $file ]; then + echo "CRITICAL: out file do not exist" + exit 2 +fi + +# Check if energy value is not a number +grepene=`grep ETOT $file| awk '{print $2}'` +if [[ $grepene == "NaN" ]]; then + echo "CRITICAL: energy is NaN" + exit 2 +fi + +# Check if energy value is extremely different from expected +blaene=`floating $grepene` +myene=`echo $blaene |bc` +diff=`echo $myene"+("$expectenergy")"|bc` +absdiff=`echo $diff| sed 's/-//'` + +true1=`echo "$absdiff >= $extremediff"|bc` +if [ $true1 -eq 1 ]; then + echo "CRITICAL: energy is loo large $absdiff, ene= $myene" + exit 2 +fi + +# Check if Energy value is as expected +true2=`echo "$absdiff<=$cutoffdiff"|bc` +if [ $true2 -eq 1 ]; then + echo "OK: absdiff= $absdiff, ene= $myene" + exit 0 +else + echo "WARNING: energy is somewhat different $absdiff, ene= $myene" + exit 1 +fi + diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 29d0fe1..5e7341f 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -380,17 +380,87 @@ XAAAAAAAAAAX -120.0000 -120.0000 ") +if(UNRES_MD_FF STREQUAL "E0LL2Y") + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) + +FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) + +if(NOT UNRES_WITH_MPI) + set(prota_unres_energy_output "prota_ENE.out_GB") +else(NOT UNRES_WITH_MPI) + set(prota_unres_energy_output "prota_ENE.out_GB000") +endif(NOT UNRES_WITH_MPI) + +#========================================= +# test_prota_E0LL2Y.sh +#========================================= + +FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh +"#!/bin/sh +export POT=GB +export PREFIX=prota_ENE +#----------------------------------------------------------------------------- +UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} +#----------------------------------------------------------------------------- +DD=${CMAKE_SOURCE_DIR}/PARAM +export BONDPAR=$DD/bond_AM1.parm +export THETPAR=$DD/theta_abinitio.parm +export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm +export TORPAR=$DD/torsion_631Gdp.parm +export TORDPAR=$DD/torsion_double_631Gdp.parm +export ELEPAR=$DD/electr_631Gdp.parm +export SIDEPAR=$DD/scinter_$POT.parm +export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 +export SCPPAR=$DD/scp.parm +export SCCORPAR=$DD/sccor_am1_pawel.dat +export THETPARPDB=$DD/thetaml.5parm +export ROTPARPDB=$DD/scgauss.parm +export PATTERN=$DD/patterns.cart +#----------------------------------------------------------------------------- +$UNRES_BIN +./prota_unres_energy_check.sh ${prota_unres_energy_output} +") + +# +# File permissions workaround +# +FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh + DESTINATION ${CMAKE_CURRENT_BINARY_DIR} + FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE +) +endif(UNRES_MD_FF STREQUAL "E0LL2Y") + + # Add tests if(NOT UNRES_WITH_MPI) - add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + if(UNRES_MD_FF STREQUAL "GAB") + add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(UNRES_MD_FF STREQUAL "GAB") + + if(UNRES_MD_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES_MD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") else(NOT UNRES_WITH_MPI) + if(UNRES_MD_FF STREQUAL "GAB") + add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + endif(UNRES_MD_FF STREQUAL "GAB") - add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) + if(UNRES_MD_FF STREQUAL "E0LL2Y") + add_test(NAME UNRES_MD_prota COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh ) + endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI) -- 1.7.9.5