USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -2.75! K(o=-2.7!,f=-0.45) USER MOD Single : A 17 THR OG1 : rot 69:sc= 0.859 USER MOD Single : A 18 SER OG : rot -56:sc= -0.185! USER MOD Single : A 23 CYS SG : rot -170:sc= -1.64 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.788 -31.051 11.782 1.00 0.00 N ATOM 176 CA LEU A 12 22.213 -30.329 10.612 1.00 0.00 C ATOM 177 C LEU A 12 20.820 -30.896 10.317 1.00 0.00 C ATOM 178 O LEU A 12 19.876 -30.163 10.097 1.00 0.00 O ATOM 179 CB LEU A 12 23.136 -30.505 9.388 1.00 0.00 C ATOM 180 CG LEU A 12 24.188 -29.374 9.312 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.557 -28.082 8.770 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.793 -29.107 10.702 1.00 0.00 C ATOM 0 HA LEU A 12 22.130 -29.265 10.832 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.640 -31.470 9.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.538 -30.511 8.477 1.00 0.00 H new ATOM 0 HG LEU A 12 24.978 -29.694 8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.314 -27.299 8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.161 -28.262 7.771 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.748 -27.767 9.430 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.531 -28.308 10.630 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.003 -28.810 11.392 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.274 -30.013 11.070 1.00 0.00 H new ATOM 194 N ILE A 13 20.680 -32.192 10.324 1.00 0.00 N ATOM 195 CA ILE A 13 19.343 -32.788 10.059 1.00 0.00 C ATOM 196 C ILE A 13 18.344 -32.168 11.031 1.00 0.00 C ATOM 197 O ILE A 13 17.310 -31.666 10.641 1.00 0.00 O ATOM 198 CB ILE A 13 19.398 -34.303 10.274 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.292 -34.934 9.202 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.985 -34.886 10.168 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.534 -36.411 9.528 1.00 0.00 C ATOM 0 H ILE A 13 21.430 -32.861 10.501 1.00 0.00 H new ATOM 0 HA ILE A 13 19.042 -32.592 9.030 1.00 0.00 H new ATOM 0 HB ILE A 13 19.805 -34.517 11.262 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.822 -34.841 8.223 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.243 -34.403 9.151 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.024 -35.965 10.321 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.347 -34.434 10.928 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.577 -34.674 9.180 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.170 -36.853 8.762 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.024 -36.494 10.498 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.580 -36.938 9.556 1.00 0.00 H new ATOM 213 N GLN A 14 18.654 -32.191 12.299 1.00 0.00 N ATOM 214 CA GLN A 14 17.737 -31.601 13.307 1.00 0.00 C ATOM 215 C GLN A 14 17.504 -30.125 12.974 1.00 0.00 C ATOM 216 O GLN A 14 16.389 -29.641 12.998 1.00 0.00 O ATOM 217 CB GLN A 14 18.374 -31.721 14.692 1.00 0.00 C ATOM 218 CG GLN A 14 18.408 -33.192 15.114 1.00 0.00 C ATOM 219 CD GLN A 14 18.859 -33.296 16.572 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.908 -32.799 16.932 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.107 -33.927 17.432 1.00 0.00 N ATOM 0 H GLN A 14 19.509 -32.597 12.679 1.00 0.00 H new ATOM 0 HA GLN A 14 16.783 -32.129 13.297 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.385 -31.313 14.675 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.806 -31.137 15.417 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.421 -33.638 14.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 19.089 -33.750 14.471 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.227 -34.344 17.130 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.400 -34.003 18.406 1.00 0.00 H new ATOM 230 N GLN A 15 18.548 -29.408 12.654 1.00 0.00 N ATOM 231 CA GLN A 15 18.387 -27.965 12.311 1.00 0.00 C ATOM 232 C GLN A 15 17.631 -27.848 10.987 1.00 0.00 C ATOM 233 O GLN A 15 16.562 -27.276 10.919 1.00 0.00 O ATOM 234 CB GLN A 15 19.768 -27.316 12.172 1.00 0.00 C ATOM 235 CG GLN A 15 20.357 -27.052 13.559 1.00 0.00 C ATOM 236 CD GLN A 15 19.616 -25.886 14.217 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.897 -25.535 15.346 1.00 0.00 O ATOM 238 NE2 GLN A 15 18.676 -25.266 13.557 1.00 0.00 N ATOM 0 H GLN A 15 19.505 -29.759 12.615 1.00 0.00 H new ATOM 0 HA GLN A 15 17.829 -27.459 13.099 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.431 -27.968 11.603 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.687 -26.381 11.617 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.272 -27.946 14.177 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.419 -26.821 13.476 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.439 -25.560 12.609 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.178 -24.488 13.989 1.00 0.00 H new ATOM 247 N ALA A 16 18.173 -28.392 9.933 1.00 0.00 N ATOM 248 CA ALA A 16 17.473 -28.313 8.622 1.00 0.00 C ATOM 249 C ALA A 16 16.057 -28.865 8.785 1.00 0.00 C ATOM 250 O ALA A 16 15.103 -28.316 8.273 1.00 0.00 O ATOM 251 CB ALA A 16 18.231 -29.138 7.583 1.00 0.00 C ATOM 0 H ALA A 16 19.066 -28.885 9.923 1.00 0.00 H new ATOM 0 HA ALA A 16 17.430 -27.276 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.716 -29.078 6.624 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.243 -28.747 7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.276 -30.178 7.906 1.00 0.00 H new ATOM 257 N THR A 17 15.912 -29.942 9.509 1.00 0.00 N ATOM 258 CA THR A 17 14.553 -30.514 9.718 1.00 0.00 C ATOM 259 C THR A 17 13.671 -29.441 10.353 1.00 0.00 C ATOM 260 O THR A 17 12.641 -29.074 9.824 1.00 0.00 O ATOM 261 CB THR A 17 14.637 -31.723 10.656 1.00 0.00 C ATOM 262 OG1 THR A 17 15.326 -32.781 10.004 1.00 0.00 O ATOM 263 CG2 THR A 17 13.226 -32.184 11.030 1.00 0.00 C ATOM 0 H THR A 17 16.673 -30.448 9.963 1.00 0.00 H new ATOM 0 HA THR A 17 14.134 -30.834 8.764 1.00 0.00 H new ATOM 0 HB THR A 17 15.175 -31.442 11.561 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.268 -32.536 9.890 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.289 -33.044 11.697 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.699 -31.373 11.533 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.684 -32.464 10.127 1.00 0.00 H new ATOM 271 N SER A 18 14.073 -28.941 11.491 1.00 0.00 N ATOM 272 CA SER A 18 13.271 -27.891 12.182 1.00 0.00 C ATOM 273 C SER A 18 12.805 -26.843 11.164 1.00 0.00 C ATOM 274 O SER A 18 11.675 -26.863 10.720 1.00 0.00 O ATOM 275 CB SER A 18 14.129 -27.219 13.256 1.00 0.00 C ATOM 276 OG SER A 18 15.160 -26.464 12.634 1.00 0.00 O ATOM 0 H SER A 18 14.928 -29.217 11.974 1.00 0.00 H new ATOM 0 HA SER A 18 12.399 -28.350 12.649 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.511 -26.569 13.876 1.00 0.00 H new ATOM 0 HB3 SER A 18 14.562 -27.972 13.915 1.00 0.00 H new ATOM 0 HG SER A 18 15.685 -27.048 12.048 1.00 0.00 H new ATOM 282 N ILE A 19 13.663 -25.917 10.819 1.00 0.00 N ATOM 283 CA ILE A 19 13.310 -24.825 9.859 1.00 0.00 C ATOM 284 C ILE A 19 12.303 -25.303 8.799 1.00 0.00 C ATOM 285 O ILE A 19 11.276 -24.686 8.600 1.00 0.00 O ATOM 286 CB ILE A 19 14.628 -24.372 9.180 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.334 -23.322 10.052 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.362 -23.776 7.788 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.754 -23.948 11.386 1.00 0.00 C ATOM 0 H ILE A 19 14.619 -25.871 11.172 1.00 0.00 H new ATOM 0 HA ILE A 19 12.835 -24.002 10.393 1.00 0.00 H new ATOM 0 HB ILE A 19 15.264 -25.250 9.067 1.00 0.00 H new ATOM 0 HG12 ILE A 19 16.209 -22.933 9.531 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.668 -22.478 10.230 1.00 0.00 H new ATOM 0 HG21 ILE A 19 15.306 -23.468 7.338 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.886 -24.526 7.156 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.705 -22.911 7.882 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.254 -23.198 11.999 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.871 -24.315 11.910 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.436 -24.777 11.200 1.00 0.00 H new ATOM 301 N GLU A 20 12.587 -26.368 8.110 1.00 0.00 N ATOM 302 CA GLU A 20 11.641 -26.843 7.057 1.00 0.00 C ATOM 303 C GLU A 20 10.197 -26.819 7.576 1.00 0.00 C ATOM 304 O GLU A 20 9.340 -26.164 7.016 1.00 0.00 O ATOM 305 CB GLU A 20 12.006 -28.272 6.647 1.00 0.00 C ATOM 306 CG GLU A 20 13.283 -28.257 5.805 1.00 0.00 C ATOM 307 CD GLU A 20 12.978 -27.688 4.419 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.811 -27.628 4.067 1.00 0.00 O ATOM 309 OE2 GLU A 20 13.916 -27.321 3.730 1.00 0.00 O ATOM 0 H GLU A 20 13.429 -26.932 8.226 1.00 0.00 H new ATOM 0 HA GLU A 20 11.717 -26.178 6.197 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.151 -28.889 7.534 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.189 -28.717 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 20 14.047 -27.655 6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.683 -29.267 5.714 1.00 0.00 H new ATOM 316 N ARG A 21 9.915 -27.547 8.621 1.00 0.00 N ATOM 317 CA ARG A 21 8.524 -27.591 9.154 1.00 0.00 C ATOM 318 C ARG A 21 8.244 -26.404 10.084 1.00 0.00 C ATOM 319 O ARG A 21 7.103 -26.089 10.360 1.00 0.00 O ATOM 320 CB ARG A 21 8.334 -28.893 9.942 1.00 0.00 C ATOM 321 CG ARG A 21 8.607 -30.110 9.037 1.00 0.00 C ATOM 322 CD ARG A 21 7.342 -30.479 8.253 1.00 0.00 C ATOM 323 NE ARG A 21 6.235 -30.771 9.207 1.00 0.00 N ATOM 324 CZ ARG A 21 6.186 -31.924 9.816 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.470 -32.001 11.089 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.857 -32.999 9.155 1.00 0.00 N ATOM 0 H ARG A 21 10.591 -28.116 9.131 1.00 0.00 H new ATOM 0 HA ARG A 21 7.832 -27.541 8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.008 -28.909 10.798 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.318 -28.944 10.335 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.419 -29.884 8.346 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.929 -30.958 9.642 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.060 -29.660 7.591 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.532 -31.348 7.623 1.00 0.00 H new ATOM 0 HE ARG A 21 5.516 -30.070 9.384 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.730 -31.161 11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.432 -32.902 11.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.638 -32.939 8.161 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.819 -33.900 9.632 1.00 0.00 H new ATOM 340 N LEU A 22 9.256 -25.727 10.562 1.00 0.00 N ATOM 341 CA LEU A 22 9.016 -24.552 11.457 1.00 0.00 C ATOM 342 C LEU A 22 8.851 -23.276 10.621 1.00 0.00 C ATOM 343 O LEU A 22 7.992 -22.457 10.878 1.00 0.00 O ATOM 344 CB LEU A 22 10.209 -24.389 12.426 1.00 0.00 C ATOM 345 CG LEU A 22 9.952 -25.174 13.721 1.00 0.00 C ATOM 346 CD1 LEU A 22 9.750 -26.653 13.388 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.134 -25.005 14.709 1.00 0.00 C ATOM 0 H LEU A 22 10.236 -25.935 10.373 1.00 0.00 H new ATOM 0 HA LEU A 22 8.103 -24.720 12.028 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.123 -24.745 11.952 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.359 -23.334 12.655 1.00 0.00 H new ATOM 0 HG LEU A 22 9.053 -24.783 14.198 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.568 -27.211 14.306 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.895 -26.762 12.721 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.643 -27.041 12.899 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.931 -25.569 15.619 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.049 -25.377 14.248 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.254 -23.950 14.955 1.00 0.00 H new ATOM 359 N CYS A 23 9.701 -23.088 9.653 1.00 0.00 N ATOM 360 CA CYS A 23 9.642 -21.853 8.830 1.00 0.00 C ATOM 361 C CYS A 23 8.515 -21.916 7.796 1.00 0.00 C ATOM 362 O CYS A 23 8.150 -20.910 7.220 1.00 0.00 O ATOM 363 CB CYS A 23 10.985 -21.671 8.125 1.00 0.00 C ATOM 364 SG CYS A 23 12.272 -21.321 9.353 1.00 0.00 S ATOM 0 H CYS A 23 10.439 -23.743 9.396 1.00 0.00 H new ATOM 0 HA CYS A 23 9.437 -21.006 9.485 1.00 0.00 H new ATOM 0 HB2 CYS A 23 11.238 -22.571 7.564 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.922 -20.854 7.406 1.00 0.00 H new ATOM 0 HG CYS A 23 13.364 -20.961 8.747 1.00 0.00 H new