USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -105:sc= 0.0241 (180deg=-0.125) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.295 -1.079 -2.069 1.00 10.00 N ATOM 236 CA VAL A 15 -1.088 -0.194 -2.024 1.00 10.00 C ATOM 237 C VAL A 15 -0.216 -0.560 -0.812 1.00 10.00 C ATOM 238 O VAL A 15 0.996 -0.470 -0.864 1.00 10.00 O ATOM 239 CB VAL A 15 -1.632 1.235 -1.890 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.468 2.220 -1.735 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.435 1.599 -3.144 1.00 10.00 C ATOM 0 HA VAL A 15 -0.465 -0.301 -2.912 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.276 1.291 -1.012 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.859 3.233 -1.640 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.106 1.968 -0.843 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.178 2.161 -2.611 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.821 2.614 -3.047 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.789 1.538 -4.020 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.267 0.904 -3.258 1.00 10.00 H new ATOM 251 N LEU A 16 -0.830 -0.981 0.273 1.00 10.00 N ATOM 252 CA LEU A 16 -0.049 -1.367 1.492 1.00 10.00 C ATOM 253 C LEU A 16 0.949 -2.483 1.148 1.00 10.00 C ATOM 254 O LEU A 16 2.062 -2.496 1.636 1.00 10.00 O ATOM 255 CB LEU A 16 -1.093 -1.865 2.499 1.00 10.00 C ATOM 256 CG LEU A 16 -0.421 -2.134 3.851 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.979 -1.174 4.905 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.698 -3.578 4.280 1.00 10.00 C ATOM 0 H LEU A 16 -1.842 -1.073 0.365 1.00 10.00 H new ATOM 0 HA LEU A 16 0.530 -0.535 1.892 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -1.882 -1.123 2.616 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.564 -2.776 2.129 1.00 10.00 H new ATOM 0 HG LEU A 16 0.654 -1.981 3.756 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.499 -1.368 5.864 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.781 -0.146 4.602 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.054 -1.324 5.000 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.221 -3.770 5.241 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.773 -3.730 4.372 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.297 -4.263 3.533 1.00 10.00 H new ATOM 270 N SER A 17 0.558 -3.408 0.300 1.00 10.00 N ATOM 271 CA SER A 17 1.487 -4.514 -0.091 1.00 10.00 C ATOM 272 C SER A 17 2.726 -3.924 -0.773 1.00 10.00 C ATOM 273 O SER A 17 3.847 -4.283 -0.460 1.00 10.00 O ATOM 274 CB SER A 17 0.697 -5.383 -1.072 1.00 10.00 C ATOM 275 OG SER A 17 -0.443 -5.917 -0.412 1.00 10.00 O ATOM 0 H SER A 17 -0.363 -3.443 -0.136 1.00 10.00 H new ATOM 0 HA SER A 17 1.829 -5.093 0.767 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.389 -4.791 -1.934 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.325 -6.190 -1.448 1.00 10.00 H new ATOM 0 HG SER A 17 -0.953 -6.473 -1.038 1.00 10.00 H new ATOM 281 N ASP A 18 2.528 -3.005 -1.687 1.00 10.00 N ATOM 282 CA ASP A 18 3.689 -2.368 -2.376 1.00 10.00 C ATOM 283 C ASP A 18 4.441 -1.481 -1.382 1.00 10.00 C ATOM 284 O ASP A 18 5.651 -1.492 -1.337 1.00 10.00 O ATOM 285 CB ASP A 18 3.087 -1.521 -3.504 1.00 10.00 C ATOM 286 CG ASP A 18 4.181 -0.648 -4.131 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.388 0.454 -3.645 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.796 -1.097 -5.084 1.00 10.00 O ATOM 0 H ASP A 18 1.612 -2.670 -1.984 1.00 10.00 H new ATOM 0 HA ASP A 18 4.395 -3.101 -2.767 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.645 -2.168 -4.262 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.286 -0.893 -3.114 1.00 10.00 H new ATOM 293 N PHE A 19 3.725 -0.725 -0.581 1.00 10.00 N ATOM 294 CA PHE A 19 4.390 0.159 0.426 1.00 10.00 C ATOM 295 C PHE A 19 5.383 -0.655 1.262 1.00 10.00 C ATOM 296 O PHE A 19 6.472 -0.201 1.558 1.00 10.00 O ATOM 297 CB PHE A 19 3.257 0.693 1.308 1.00 10.00 C ATOM 298 CG PHE A 19 3.332 2.201 1.371 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.192 2.960 0.201 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.541 2.841 2.598 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.262 4.356 0.261 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.612 4.238 2.657 1.00 10.00 C ATOM 303 CZ PHE A 19 3.472 4.996 1.488 1.00 10.00 C ATOM 0 H PHE A 19 2.706 -0.684 -0.583 1.00 10.00 H new ATOM 0 HA PHE A 19 4.950 0.968 -0.043 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.292 0.383 0.906 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.334 0.273 2.311 1.00 10.00 H new ATOM 0 HD1 PHE A 19 3.030 2.467 -0.746 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.648 2.257 3.500 1.00 10.00 H new ATOM 0 HE1 PHE A 19 3.154 4.941 -0.641 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.775 4.731 3.604 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.526 6.074 1.533 1.00 10.00 H new ATOM 313 N LYS A 20 5.016 -1.862 1.630 1.00 10.00 N ATOM 314 CA LYS A 20 5.940 -2.722 2.432 1.00 10.00 C ATOM 315 C LYS A 20 7.261 -2.917 1.672 1.00 10.00 C ATOM 316 O LYS A 20 8.333 -2.823 2.241 1.00 10.00 O ATOM 317 CB LYS A 20 5.206 -4.056 2.598 1.00 10.00 C ATOM 318 CG LYS A 20 5.956 -4.929 3.608 1.00 10.00 C ATOM 319 CD LYS A 20 5.219 -6.259 3.785 1.00 10.00 C ATOM 320 CE LYS A 20 5.819 -7.018 4.972 1.00 10.00 C ATOM 321 NZ LYS A 20 5.386 -8.434 4.794 1.00 10.00 N ATOM 0 H LYS A 20 4.115 -2.286 1.408 1.00 10.00 H new ATOM 0 HA LYS A 20 6.188 -2.280 3.397 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.185 -3.882 2.939 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.138 -4.568 1.638 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.974 -5.109 3.263 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.031 -4.413 4.565 1.00 10.00 H new ATOM 0 HD2 LYS A 20 4.157 -6.080 3.953 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.302 -6.857 2.877 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.906 -6.937 4.981 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.461 -6.613 5.919 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.761 -9.012 5.573 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.347 -8.482 4.797 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.747 -8.796 3.888 1.00 10.00 H new ATOM 335 N THR A 21 7.187 -3.169 0.385 1.00 10.00 N ATOM 336 CA THR A 21 8.435 -3.350 -0.421 1.00 10.00 C ATOM 337 C THR A 21 9.028 -1.979 -0.762 1.00 10.00 C ATOM 338 O THR A 21 10.230 -1.798 -0.755 1.00 10.00 O ATOM 339 CB THR A 21 8.003 -4.086 -1.697 1.00 10.00 C ATOM 340 OG1 THR A 21 7.042 -5.083 -1.376 1.00 10.00 O ATOM 341 CG2 THR A 21 9.221 -4.745 -2.348 1.00 10.00 C ATOM 0 H THR A 21 6.317 -3.257 -0.140 1.00 10.00 H new ATOM 0 HA THR A 21 9.198 -3.912 0.119 1.00 10.00 H new ATOM 0 HB THR A 21 7.562 -3.370 -2.390 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.768 -5.549 -2.194 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.912 -5.267 -3.254 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.956 -3.981 -2.602 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.665 -5.457 -1.652 1.00 10.00 H new ATOM 349 N TRP A 22 8.187 -1.010 -1.047 1.00 10.00 N ATOM 350 CA TRP A 22 8.685 0.362 -1.373 1.00 10.00 C ATOM 351 C TRP A 22 9.555 0.877 -0.224 1.00 10.00 C ATOM 352 O TRP A 22 10.666 1.330 -0.428 1.00 10.00 O ATOM 353 CB TRP A 22 7.423 1.220 -1.509 1.00 10.00 C ATOM 354 CG TRP A 22 7.726 2.435 -2.327 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.692 2.491 -3.678 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.103 3.765 -1.870 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.028 3.772 -4.079 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.290 4.594 -3.001 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.301 4.327 -0.596 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.660 5.933 -2.873 1.00 10.00 C ATOM 361 CZ3 TRP A 22 8.673 5.674 -0.463 1.00 10.00 C ATOM 362 CH2 TRP A 22 8.852 6.476 -1.600 1.00 10.00 C ATOM 0 H TRP A 22 7.173 -1.114 -1.067 1.00 10.00 H new ATOM 0 HA TRP A 22 9.291 0.383 -2.279 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.627 0.642 -1.979 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.063 1.514 -0.523 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.444 1.671 -4.335 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.076 4.072 -5.053 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.166 3.718 0.286 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.797 6.546 -3.752 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.822 6.095 0.520 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.138 7.512 -1.491 1.00 10.00 H new ATOM 373 N LEU A 23 9.052 0.798 0.983 1.00 10.00 N ATOM 374 CA LEU A 23 9.838 1.267 2.167 1.00 10.00 C ATOM 375 C LEU A 23 11.097 0.405 2.350 1.00 10.00 C ATOM 376 O LEU A 23 12.133 0.896 2.754 1.00 10.00 O ATOM 377 CB LEU A 23 8.898 1.110 3.369 1.00 10.00 C ATOM 378 CG LEU A 23 7.928 2.296 3.427 1.00 10.00 C ATOM 379 CD1 LEU A 23 6.722 1.931 4.298 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.638 3.512 4.029 1.00 10.00 C ATOM 0 H LEU A 23 8.127 0.427 1.200 1.00 10.00 H new ATOM 0 HA LEU A 23 10.174 2.297 2.049 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.341 0.176 3.288 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.477 1.056 4.291 1.00 10.00 H new ATOM 0 HG LEU A 23 7.591 2.534 2.418 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.033 2.775 4.338 1.00 10.00 H new ATOM 0 HD12 LEU A 23 6.213 1.067 3.871 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.061 1.691 5.306 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.947 4.354 4.069 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.978 3.273 5.037 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.496 3.776 3.410 1.00 10.00 H new ATOM 392 N LYS A 24 11.020 -0.872 2.044 1.00 10.00 N ATOM 393 CA LYS A 24 12.219 -1.759 2.189 1.00 10.00 C ATOM 394 C LYS A 24 13.300 -1.355 1.177 1.00 10.00 C ATOM 395 O LYS A 24 14.483 -1.435 1.455 1.00 10.00 O ATOM 396 CB LYS A 24 11.713 -3.175 1.901 1.00 10.00 C ATOM 397 CG LYS A 24 12.742 -4.199 2.393 1.00 10.00 C ATOM 398 CD LYS A 24 13.219 -5.058 1.218 1.00 10.00 C ATOM 399 CE LYS A 24 14.748 -5.016 1.139 1.00 10.00 C ATOM 400 NZ LYS A 24 15.110 -5.957 0.040 1.00 10.00 N ATOM 0 H LYS A 24 10.179 -1.336 1.701 1.00 10.00 H new ATOM 0 HA LYS A 24 12.667 -1.686 3.180 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.757 -3.338 2.398 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.543 -3.301 0.832 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.589 -3.687 2.849 1.00 10.00 H new ATOM 0 HG3 LYS A 24 12.300 -4.832 3.163 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.879 -6.086 1.344 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.786 -4.691 0.287 1.00 10.00 H new ATOM 0 HE2 LYS A 24 15.104 -4.008 0.927 1.00 10.00 H new ATOM 0 HE3 LYS A 24 15.199 -5.321 2.083 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 16.144 -5.980 -0.071 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 14.766 -6.911 0.272 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 14.673 -5.638 -0.848 1.00 10.00 H new ATOM 414 N ALA A 25 12.901 -0.912 0.008 1.00 10.00 N ATOM 415 CA ALA A 25 13.901 -0.488 -1.020 1.00 10.00 C ATOM 416 C ALA A 25 14.555 0.838 -0.602 1.00 10.00 C ATOM 417 O ALA A 25 15.717 1.078 -0.869 1.00 10.00 O ATOM 418 CB ALA A 25 13.096 -0.305 -2.310 1.00 10.00 C ATOM 0 H ALA A 25 11.925 -0.826 -0.277 1.00 10.00 H new ATOM 0 HA ALA A 25 14.702 -1.217 -1.142 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.763 0.007 -3.114 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.620 -1.248 -2.579 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.331 0.456 -2.157 1.00 10.00 H new ATOM 424 N LYS A 26 13.811 1.698 0.056 1.00 10.00 N ATOM 425 CA LYS A 26 14.372 3.010 0.498 1.00 10.00 C ATOM 426 C LYS A 26 15.158 2.845 1.808 1.00 10.00 C ATOM 427 O LYS A 26 16.284 3.290 1.923 1.00 10.00 O ATOM 428 CB LYS A 26 13.147 3.903 0.715 1.00 10.00 C ATOM 429 CG LYS A 26 13.586 5.366 0.832 1.00 10.00 C ATOM 430 CD LYS A 26 13.081 5.954 2.156 1.00 10.00 C ATOM 431 CE LYS A 26 11.553 6.108 2.111 1.00 10.00 C ATOM 432 NZ LYS A 26 11.304 7.370 1.353 1.00 10.00 N ATOM 0 H LYS A 26 12.834 1.543 0.306 1.00 10.00 H new ATOM 0 HA LYS A 26 15.065 3.430 -0.231 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.450 3.788 -0.115 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.619 3.599 1.619 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.673 5.434 0.784 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.193 5.942 -0.006 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.366 5.305 2.984 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.548 6.923 2.335 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.087 5.255 1.618 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.134 6.164 3.116 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.022 8.122 2.014 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.173 7.654 0.856 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 10.544 7.215 0.660 1.00 10.00 H new