USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 82 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 GLN : amide:sc= -0.791 K(o=-0.79,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 217 N GLN A 15 -0.225 2.257 -12.416 1.00 0.00 N ATOM 218 CA GLN A 15 1.173 2.753 -12.219 1.00 0.00 C ATOM 219 C GLN A 15 1.280 3.481 -10.877 1.00 0.00 C ATOM 220 O GLN A 15 1.788 4.576 -10.732 1.00 0.00 O ATOM 221 CB GLN A 15 1.511 3.681 -13.411 1.00 0.00 C ATOM 222 CG GLN A 15 1.988 2.814 -14.591 1.00 0.00 C ATOM 223 CD GLN A 15 3.437 2.360 -14.349 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.381 3.069 -14.638 1.00 0.00 O ATOM 225 NE2 GLN A 15 3.656 1.188 -13.819 1.00 0.00 N ATOM 0 HA GLN A 15 1.888 1.930 -12.192 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.634 4.261 -13.699 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.286 4.393 -13.128 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.339 1.946 -14.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.925 3.381 -15.520 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.871 0.585 -13.573 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.612 0.875 -13.651 1.00 0.00 H new ATOM 234 N PHE A 16 0.747 2.765 -9.934 1.00 0.00 N ATOM 235 CA PHE A 16 0.687 3.177 -8.513 1.00 0.00 C ATOM 236 C PHE A 16 0.945 1.820 -7.884 1.00 0.00 C ATOM 237 O PHE A 16 0.158 0.916 -8.077 1.00 0.00 O ATOM 238 CB PHE A 16 -0.719 3.721 -8.218 1.00 0.00 C ATOM 239 CG PHE A 16 -1.001 3.734 -6.704 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.137 4.368 -5.827 1.00 0.00 C ATOM 241 CD2 PHE A 16 -2.126 3.107 -6.201 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.396 4.374 -4.473 1.00 0.00 C ATOM 243 CE2 PHE A 16 -2.385 3.113 -4.845 1.00 0.00 C ATOM 244 CZ PHE A 16 -1.519 3.747 -3.981 1.00 0.00 C ATOM 0 H PHE A 16 0.325 1.853 -10.107 1.00 0.00 H new ATOM 0 HA PHE A 16 1.363 3.962 -8.174 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.813 4.731 -8.617 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.464 3.107 -8.725 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.746 4.861 -6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.808 2.609 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.283 4.872 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.266 2.621 -4.461 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.721 3.752 -2.920 1.00 0.00 H new ATOM 254 N LEU A 17 2.040 1.728 -7.171 1.00 0.00 N ATOM 255 CA LEU A 17 2.479 0.470 -6.476 1.00 0.00 C ATOM 256 C LEU A 17 3.271 -0.345 -7.512 1.00 0.00 C ATOM 257 O LEU A 17 4.143 -1.117 -7.164 1.00 0.00 O ATOM 258 CB LEU A 17 1.285 -0.418 -5.987 1.00 0.00 C ATOM 259 CG LEU A 17 0.252 0.419 -5.167 1.00 0.00 C ATOM 260 CD1 LEU A 17 -1.188 -0.035 -5.523 1.00 0.00 C ATOM 261 CD2 LEU A 17 0.489 0.217 -3.662 1.00 0.00 C ATOM 0 H LEU A 17 2.680 2.511 -7.035 1.00 0.00 H new ATOM 0 HA LEU A 17 3.056 0.748 -5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.790 -0.870 -6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.664 -1.234 -5.372 1.00 0.00 H new ATOM 0 HG LEU A 17 0.376 1.473 -5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.906 0.551 -4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.364 0.116 -6.588 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.306 -1.091 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.235 0.804 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.373 -0.838 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.498 0.542 -3.406 1.00 0.00 H new ATOM 273 N VAL A 18 2.926 -0.131 -8.762 1.00 0.00 N ATOM 274 CA VAL A 18 3.580 -0.827 -9.904 1.00 0.00 C ATOM 275 C VAL A 18 4.563 0.123 -10.553 1.00 0.00 C ATOM 276 O VAL A 18 5.545 -0.319 -11.114 1.00 0.00 O ATOM 277 CB VAL A 18 2.492 -1.255 -10.896 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.108 -1.883 -12.171 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.640 -2.314 -10.196 1.00 0.00 C ATOM 0 H VAL A 18 2.192 0.521 -9.039 1.00 0.00 H new ATOM 0 HA VAL A 18 4.121 -1.712 -9.569 1.00 0.00 H new ATOM 0 HB VAL A 18 1.908 -0.385 -11.195 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.311 -2.176 -12.854 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.755 -1.154 -12.659 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.693 -2.761 -11.898 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.850 -2.648 -10.869 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.267 -3.163 -9.922 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.195 -1.887 -9.297 1.00 0.00 H new ATOM 289 N PHE A 19 4.276 1.397 -10.469 1.00 0.00 N ATOM 290 CA PHE A 19 5.214 2.385 -11.083 1.00 0.00 C ATOM 291 C PHE A 19 6.537 2.234 -10.329 1.00 0.00 C ATOM 292 O PHE A 19 7.593 2.135 -10.919 1.00 0.00 O ATOM 293 CB PHE A 19 4.671 3.824 -10.911 1.00 0.00 C ATOM 294 CG PHE A 19 5.827 4.839 -11.033 1.00 0.00 C ATOM 295 CD1 PHE A 19 6.414 5.088 -12.261 1.00 0.00 C ATOM 296 CD2 PHE A 19 6.298 5.507 -9.917 1.00 0.00 C ATOM 297 CE1 PHE A 19 7.454 5.987 -12.371 1.00 0.00 C ATOM 298 CE2 PHE A 19 7.338 6.406 -10.025 1.00 0.00 C ATOM 299 CZ PHE A 19 7.917 6.647 -11.253 1.00 0.00 C ATOM 0 H PHE A 19 3.452 1.790 -10.013 1.00 0.00 H new ATOM 0 HA PHE A 19 5.334 2.206 -12.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.914 4.029 -11.668 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.187 3.926 -9.940 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.055 4.574 -13.140 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.847 5.323 -8.953 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.906 6.174 -13.334 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.699 6.922 -9.147 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.731 7.351 -11.339 1.00 0.00 H new ATOM 309 N PHE A 20 6.410 2.197 -9.029 1.00 0.00 N ATOM 310 CA PHE A 20 7.603 2.059 -8.148 1.00 0.00 C ATOM 311 C PHE A 20 8.239 0.690 -8.383 1.00 0.00 C ATOM 312 O PHE A 20 9.346 0.439 -7.953 1.00 0.00 O ATOM 313 CB PHE A 20 7.163 2.199 -6.680 1.00 0.00 C ATOM 314 CG PHE A 20 8.393 2.575 -5.837 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.849 3.881 -5.814 1.00 0.00 C ATOM 316 CD2 PHE A 20 9.060 1.617 -5.096 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.954 4.222 -5.063 1.00 0.00 C ATOM 318 CE2 PHE A 20 10.167 1.958 -4.346 1.00 0.00 C ATOM 319 CZ PHE A 20 10.615 3.261 -4.329 1.00 0.00 C ATOM 0 H PHE A 20 5.519 2.257 -8.536 1.00 0.00 H new ATOM 0 HA PHE A 20 8.334 2.835 -8.375 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.392 2.963 -6.587 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.730 1.264 -6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.336 4.638 -6.388 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.712 0.595 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.302 5.244 -5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.683 1.203 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.481 3.528 -3.742 1.00 0.00 H new ATOM 329 N ALA A 21 7.507 -0.156 -9.062 1.00 0.00 N ATOM 330 CA ALA A 21 7.994 -1.515 -9.370 1.00 0.00 C ATOM 331 C ALA A 21 8.010 -1.730 -10.888 1.00 0.00 C ATOM 332 O ALA A 21 7.722 -2.800 -11.391 1.00 0.00 O ATOM 333 CB ALA A 21 7.059 -2.473 -8.653 1.00 0.00 C ATOM 0 H ALA A 21 6.574 0.052 -9.419 1.00 0.00 H new ATOM 0 HA ALA A 21 9.017 -1.679 -9.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.372 -3.499 -8.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.091 -2.279 -7.581 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.042 -2.329 -9.017 1.00 0.00 H new ATOM 339 N GLU A 22 8.355 -0.668 -11.565 1.00 0.00 N ATOM 340 CA GLU A 22 8.441 -0.656 -13.043 1.00 0.00 C ATOM 341 C GLU A 22 9.652 0.201 -13.427 1.00 0.00 C ATOM 342 O GLU A 22 10.422 -0.159 -14.297 1.00 0.00 O ATOM 343 CB GLU A 22 7.121 -0.069 -13.585 1.00 0.00 C ATOM 344 CG GLU A 22 7.224 0.289 -15.077 1.00 0.00 C ATOM 345 CD GLU A 22 7.665 -0.928 -15.918 1.00 0.00 C ATOM 346 OE1 GLU A 22 7.022 -1.959 -15.789 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.627 -0.759 -16.647 1.00 0.00 O ATOM 0 H GLU A 22 8.589 0.224 -11.130 1.00 0.00 H new ATOM 0 HA GLU A 22 8.573 -1.652 -13.467 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.316 -0.789 -13.439 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.859 0.822 -13.015 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.259 0.650 -15.434 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.937 1.103 -15.209 1.00 0.00 H new ATOM 354 N ASP A 23 9.768 1.313 -12.748 1.00 0.00 N ATOM 355 CA ASP A 23 10.890 2.263 -12.998 1.00 0.00 C ATOM 356 C ASP A 23 12.087 1.923 -12.103 1.00 0.00 C ATOM 357 O ASP A 23 13.225 1.992 -12.527 1.00 0.00 O ATOM 358 CB ASP A 23 10.372 3.717 -12.738 1.00 0.00 C ATOM 359 CG ASP A 23 10.470 4.140 -11.257 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.543 4.588 -10.887 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.471 3.997 -10.573 1.00 0.00 O ATOM 0 H ASP A 23 9.119 1.607 -12.018 1.00 0.00 H new ATOM 0 HA ASP A 23 11.230 2.184 -14.031 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.946 4.415 -13.348 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.334 3.790 -13.062 1.00 0.00 H new ATOM 366 N VAL A 24 11.775 1.565 -10.885 1.00 0.00 N ATOM 367 CA VAL A 24 12.835 1.202 -9.892 1.00 0.00 C ATOM 368 C VAL A 24 13.349 -0.206 -10.224 1.00 0.00 C ATOM 369 O VAL A 24 14.535 -0.411 -10.404 1.00 0.00 O ATOM 370 CB VAL A 24 12.249 1.222 -8.469 1.00 0.00 C ATOM 371 CG1 VAL A 24 13.385 1.191 -7.426 1.00 0.00 C ATOM 372 CG2 VAL A 24 11.390 2.484 -8.243 1.00 0.00 C ATOM 0 H VAL A 24 10.821 1.507 -10.530 1.00 0.00 H new ATOM 0 HA VAL A 24 13.653 1.920 -9.941 1.00 0.00 H new ATOM 0 HB VAL A 24 11.619 0.340 -8.354 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.959 1.206 -6.423 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.974 0.283 -7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.026 2.062 -7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.988 2.474 -7.230 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.006 3.373 -8.380 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.569 2.498 -8.959 1.00 0.00 H new ATOM 382 N GLY A 25 12.421 -1.128 -10.290 1.00 0.00 N ATOM 383 CA GLY A 25 12.755 -2.551 -10.605 1.00 0.00 C ATOM 384 C GLY A 25 11.548 -3.205 -11.276 1.00 0.00 C ATOM 385 O GLY A 25 10.607 -2.522 -11.631 1.00 0.00 O ATOM 0 H GLY A 25 11.428 -0.951 -10.136 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.623 -2.598 -11.262 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.016 -3.088 -9.693 1.00 0.00 H new