USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 93 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 K(o=0,f=-0.53) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= -0.103 (180deg=-0.132) USER MOD Single : A 26 SER OG : rot 79:sc= 0.444 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -2.543 2.505 6.445 1.00 0.00 N ATOM 225 CA GLN A 15 -1.673 1.435 6.000 1.00 0.00 C ATOM 226 C GLN A 15 -1.829 1.043 4.544 1.00 0.00 C ATOM 227 O GLN A 15 -0.824 0.778 3.903 1.00 0.00 O ATOM 228 CB GLN A 15 -1.689 0.233 6.952 1.00 0.00 C ATOM 229 CG GLN A 15 -2.979 -0.597 6.880 1.00 0.00 C ATOM 230 CD GLN A 15 -2.902 -1.836 7.768 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.246 -1.833 8.803 1.00 0.00 O ATOM 232 NE2 GLN A 15 -3.560 -2.918 7.365 1.00 0.00 N ATOM 0 HA GLN A 15 -0.671 1.862 6.046 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.840 -0.411 6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.553 0.588 7.973 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.825 0.018 7.186 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.161 -0.899 5.849 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.099 -2.894 6.499 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.526 -3.772 7.921 1.00 0.00 H new ATOM 241 N LYS A 16 -3.027 0.995 3.974 1.00 0.00 N ATOM 242 CA LYS A 16 -3.188 0.515 2.608 1.00 0.00 C ATOM 243 C LYS A 16 -2.420 1.427 1.655 1.00 0.00 C ATOM 244 O LYS A 16 -1.907 0.964 0.637 1.00 0.00 O ATOM 245 CB LYS A 16 -4.663 0.277 2.226 1.00 0.00 C ATOM 246 CG LYS A 16 -5.374 1.436 1.503 1.00 0.00 C ATOM 247 CD LYS A 16 -5.331 1.261 -0.027 1.00 0.00 C ATOM 248 CE LYS A 16 -6.582 0.556 -0.578 1.00 0.00 C ATOM 249 NZ LYS A 16 -6.842 -0.741 0.070 1.00 0.00 N ATOM 0 H LYS A 16 -3.893 1.280 4.431 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.747 -0.478 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.714 -0.606 1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.219 0.047 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.411 1.491 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.902 2.380 1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.233 2.239 -0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.446 0.686 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.448 1.204 -0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.464 0.403 -1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.634 -1.216 -0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.992 -1.337 0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.084 -0.587 1.070 1.00 0.00 H new ATOM 263 N LEU A 17 -2.286 2.708 2.030 1.00 0.00 N ATOM 264 CA LEU A 17 -1.625 3.687 1.178 1.00 0.00 C ATOM 265 C LEU A 17 -0.101 3.501 1.240 1.00 0.00 C ATOM 266 O LEU A 17 0.625 4.081 0.437 1.00 0.00 O ATOM 267 CB LEU A 17 -2.100 5.114 1.524 1.00 0.00 C ATOM 268 CG LEU A 17 -2.498 5.942 0.288 1.00 0.00 C ATOM 269 CD1 LEU A 17 -3.167 7.246 0.736 1.00 0.00 C ATOM 270 CD2 LEU A 17 -1.312 6.270 -0.625 1.00 0.00 C ATOM 0 H LEU A 17 -2.628 3.082 2.916 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.907 3.526 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.953 5.051 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.306 5.634 2.060 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.190 5.330 -0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.448 7.831 -0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.058 7.016 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.471 7.820 1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.659 6.855 -1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.572 6.845 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.860 5.344 -0.981 1.00 0.00 H new ATOM 282 N VAL A 18 0.382 2.675 2.176 1.00 0.00 N ATOM 283 CA VAL A 18 1.787 2.356 2.361 1.00 0.00 C ATOM 284 C VAL A 18 2.038 0.899 1.945 1.00 0.00 C ATOM 285 O VAL A 18 2.819 0.631 1.032 1.00 0.00 O ATOM 286 CB VAL A 18 2.187 2.700 3.805 1.00 0.00 C ATOM 287 CG1 VAL A 18 3.502 2.037 4.238 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.303 4.220 3.971 1.00 0.00 C ATOM 0 H VAL A 18 -0.223 2.198 2.845 1.00 0.00 H new ATOM 0 HA VAL A 18 2.432 2.956 1.719 1.00 0.00 H new ATOM 0 HB VAL A 18 1.400 2.307 4.448 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.730 2.318 5.266 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.402 0.954 4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.309 2.368 3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.587 4.453 4.997 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.061 4.604 3.289 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.343 4.685 3.745 1.00 0.00 H new ATOM 298 N PHE A 19 1.347 -0.042 2.591 1.00 0.00 N ATOM 299 CA PHE A 19 1.323 -1.467 2.296 1.00 0.00 C ATOM 300 C PHE A 19 1.307 -1.729 0.796 1.00 0.00 C ATOM 301 O PHE A 19 2.165 -2.456 0.314 1.00 0.00 O ATOM 302 CB PHE A 19 0.109 -2.133 2.962 1.00 0.00 C ATOM 303 CG PHE A 19 -0.141 -3.559 2.503 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.691 -4.598 2.959 1.00 0.00 C ATOM 305 CD2 PHE A 19 -1.100 -3.821 1.505 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.560 -5.892 2.426 1.00 0.00 C ATOM 307 CE2 PHE A 19 -1.223 -5.114 0.964 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.394 -6.149 1.426 1.00 0.00 C ATOM 0 H PHE A 19 0.752 0.192 3.386 1.00 0.00 H new ATOM 0 HA PHE A 19 2.236 -1.902 2.702 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.253 -2.130 4.042 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.779 -1.535 2.757 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.432 -4.401 3.720 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.743 -3.027 1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.193 -6.690 2.785 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.954 -5.310 0.194 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.489 -7.142 1.013 1.00 0.00 H new ATOM 318 N PHE A 20 0.347 -1.164 0.053 1.00 0.00 N ATOM 319 CA PHE A 20 0.233 -1.478 -1.366 1.00 0.00 C ATOM 320 C PHE A 20 1.519 -1.109 -2.096 1.00 0.00 C ATOM 321 O PHE A 20 2.069 -1.899 -2.861 1.00 0.00 O ATOM 322 CB PHE A 20 -0.963 -0.749 -1.987 1.00 0.00 C ATOM 323 CG PHE A 20 -1.522 -1.431 -3.219 1.00 0.00 C ATOM 324 CD1 PHE A 20 -2.491 -2.443 -3.077 1.00 0.00 C ATOM 325 CD2 PHE A 20 -1.078 -1.063 -4.504 1.00 0.00 C ATOM 326 CE1 PHE A 20 -3.039 -3.059 -4.216 1.00 0.00 C ATOM 327 CE2 PHE A 20 -1.629 -1.680 -5.641 1.00 0.00 C ATOM 328 CZ PHE A 20 -2.615 -2.672 -5.498 1.00 0.00 C ATOM 0 H PHE A 20 -0.345 -0.503 0.406 1.00 0.00 H new ATOM 0 HA PHE A 20 0.070 -2.551 -1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.753 -0.664 -1.240 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.662 0.265 -2.250 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.814 -2.746 -2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.315 -0.307 -4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.787 -3.830 -4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.294 -1.391 -6.626 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.046 -3.136 -6.373 1.00 0.00 H new ATOM 338 N ALA A 21 2.008 0.102 -1.826 1.00 0.00 N ATOM 339 CA ALA A 21 3.229 0.611 -2.419 1.00 0.00 C ATOM 340 C ALA A 21 4.399 -0.308 -2.080 1.00 0.00 C ATOM 341 O ALA A 21 5.180 -0.657 -2.959 1.00 0.00 O ATOM 342 CB ALA A 21 3.471 2.043 -1.929 1.00 0.00 C ATOM 0 H ALA A 21 1.559 0.756 -1.184 1.00 0.00 H new ATOM 0 HA ALA A 21 3.135 0.633 -3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.389 2.429 -2.373 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.632 2.674 -2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.565 2.045 -0.843 1.00 0.00 H new ATOM 348 N GLU A 22 4.502 -0.732 -0.820 1.00 0.00 N ATOM 349 CA GLU A 22 5.519 -1.674 -0.388 1.00 0.00 C ATOM 350 C GLU A 22 5.390 -3.018 -1.098 1.00 0.00 C ATOM 351 O GLU A 22 6.392 -3.616 -1.491 1.00 0.00 O ATOM 352 CB GLU A 22 5.442 -1.852 1.141 1.00 0.00 C ATOM 353 CG GLU A 22 6.610 -1.186 1.879 1.00 0.00 C ATOM 354 CD GLU A 22 7.882 -2.018 1.779 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.130 -2.835 2.659 1.00 0.00 O ATOM 356 OE2 GLU A 22 8.522 -1.966 0.583 1.00 0.00 O ATOM 0 H GLU A 22 3.878 -0.427 -0.073 1.00 0.00 H new ATOM 0 HA GLU A 22 6.494 -1.268 -0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.503 -1.433 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.429 -2.916 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.788 -0.195 1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.347 -1.047 2.928 1.00 0.00 H new ATOM 364 N ASP A 23 4.155 -3.494 -1.223 1.00 0.00 N ATOM 365 CA ASP A 23 3.829 -4.795 -1.774 1.00 0.00 C ATOM 366 C ASP A 23 4.235 -4.827 -3.243 1.00 0.00 C ATOM 367 O ASP A 23 4.871 -5.776 -3.689 1.00 0.00 O ATOM 368 CB ASP A 23 2.337 -5.099 -1.577 1.00 0.00 C ATOM 369 CG ASP A 23 2.021 -6.564 -1.836 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.719 -7.429 -1.315 1.00 0.00 O ATOM 371 OD2 ASP A 23 0.803 -6.816 -2.378 1.00 0.00 O ATOM 0 H ASP A 23 3.332 -2.965 -0.933 1.00 0.00 H new ATOM 0 HA ASP A 23 4.382 -5.575 -1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.044 -4.838 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.747 -4.475 -2.249 1.00 0.00 H new ATOM 377 N VAL A 24 3.905 -3.767 -3.982 1.00 0.00 N ATOM 378 CA VAL A 24 4.383 -3.572 -5.341 1.00 0.00 C ATOM 379 C VAL A 24 5.906 -3.455 -5.357 1.00 0.00 C ATOM 380 O VAL A 24 6.603 -4.211 -6.034 1.00 0.00 O ATOM 381 CB VAL A 24 3.684 -2.349 -5.964 1.00 0.00 C ATOM 382 CG1 VAL A 24 4.327 -1.942 -7.296 1.00 0.00 C ATOM 383 CG2 VAL A 24 2.193 -2.644 -6.191 1.00 0.00 C ATOM 0 H VAL A 24 3.296 -3.020 -3.649 1.00 0.00 H new ATOM 0 HA VAL A 24 4.131 -4.438 -5.953 1.00 0.00 H new ATOM 0 HB VAL A 24 3.796 -1.522 -5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.805 -1.076 -7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.375 -1.690 -7.132 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.259 -2.770 -8.001 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.712 -1.771 -6.632 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.089 -3.494 -6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.719 -2.877 -5.238 1.00 0.00 H new ATOM 393 N GLY A 25 6.414 -2.482 -4.605 1.00 0.00 N ATOM 394 CA GLY A 25 7.805 -2.062 -4.631 1.00 0.00 C ATOM 395 C GLY A 25 8.728 -3.248 -4.391 1.00 0.00 C ATOM 396 O GLY A 25 9.677 -3.474 -5.137 1.00 0.00 O ATOM 0 H GLY A 25 5.849 -1.951 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.034 -1.605 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.975 -1.302 -3.869 1.00 0.00 H new ATOM 400 N SER A 26 8.410 -4.041 -3.368 1.00 0.00 N ATOM 401 CA SER A 26 9.212 -5.177 -2.952 1.00 0.00 C ATOM 402 C SER A 26 8.880 -6.449 -3.726 1.00 0.00 C ATOM 403 O SER A 26 9.262 -7.537 -3.306 1.00 0.00 O ATOM 404 CB SER A 26 9.069 -5.385 -1.440 1.00 0.00 C ATOM 405 OG SER A 26 9.092 -4.139 -0.766 1.00 0.00 O ATOM 0 H SER A 26 7.574 -3.905 -2.800 1.00 0.00 H new ATOM 0 HA SER A 26 10.253 -4.952 -3.184 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.136 -5.905 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.878 -6.018 -1.075 1.00 0.00 H new ATOM 0 HG SER A 26 8.215 -3.708 -0.845 1.00 0.00 H new