USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 95 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.630 -1.533 -1.050 1.00 0.00 N ATOM 272 CA VAL A 17 2.364 -0.309 -1.319 1.00 0.00 C ATOM 273 C VAL A 17 3.521 -0.162 -0.359 1.00 0.00 C ATOM 274 O VAL A 17 4.522 0.469 -0.666 1.00 0.00 O ATOM 275 CB VAL A 17 1.445 0.925 -1.239 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.316 1.467 0.178 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.901 1.998 -2.200 1.00 0.00 C ATOM 0 HA VAL A 17 2.755 -0.374 -2.334 1.00 0.00 H new ATOM 0 HB VAL A 17 0.448 0.600 -1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.658 2.336 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.898 0.696 0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.299 1.758 0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.237 2.859 -2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.918 2.301 -1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.878 1.609 -3.218 1.00 0.00 H new ATOM 287 N ALA A 18 3.380 -0.772 0.799 1.00 0.00 N ATOM 288 CA ALA A 18 4.469 -0.825 1.763 1.00 0.00 C ATOM 289 C ALA A 18 5.667 -1.557 1.165 1.00 0.00 C ATOM 290 O ALA A 18 6.810 -1.335 1.553 1.00 0.00 O ATOM 291 CB ALA A 18 4.018 -1.500 3.046 1.00 0.00 C ATOM 0 H ALA A 18 2.524 -1.239 1.099 1.00 0.00 H new ATOM 0 HA ALA A 18 4.768 0.195 2.003 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.847 -1.529 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.190 -0.939 3.481 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.692 -2.517 2.827 1.00 0.00 H new ATOM 297 N SER A 19 5.394 -2.395 0.177 1.00 0.00 N ATOM 298 CA SER A 19 6.431 -3.138 -0.508 1.00 0.00 C ATOM 299 C SER A 19 6.852 -2.369 -1.748 1.00 0.00 C ATOM 300 O SER A 19 7.691 -2.815 -2.527 1.00 0.00 O ATOM 301 CB SER A 19 5.901 -4.511 -0.900 1.00 0.00 C ATOM 302 OG SER A 19 5.307 -5.164 0.214 1.00 0.00 O ATOM 0 H SER A 19 4.452 -2.576 -0.168 1.00 0.00 H new ATOM 0 HA SER A 19 7.291 -3.267 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.167 -4.407 -1.699 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.715 -5.121 -1.292 1.00 0.00 H new ATOM 0 HG SER A 19 4.972 -6.043 -0.062 1.00 0.00 H new ATOM 308 N LYS A 20 6.251 -1.199 -1.917 1.00 0.00 N ATOM 309 CA LYS A 20 6.528 -0.341 -3.047 1.00 0.00 C ATOM 310 C LYS A 20 7.230 0.915 -2.564 1.00 0.00 C ATOM 311 O LYS A 20 7.440 1.866 -3.318 1.00 0.00 O ATOM 312 CB LYS A 20 5.235 0.028 -3.777 1.00 0.00 C ATOM 313 CG LYS A 20 4.804 -0.962 -4.857 1.00 0.00 C ATOM 314 CD LYS A 20 4.607 -2.370 -4.319 1.00 0.00 C ATOM 315 CE LYS A 20 4.020 -3.288 -5.376 1.00 0.00 C ATOM 316 NZ LYS A 20 3.836 -4.675 -4.873 1.00 0.00 N ATOM 0 H LYS A 20 5.558 -0.823 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 20 7.172 -0.874 -3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.433 0.116 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.359 1.010 -4.233 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.874 -0.617 -5.310 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.555 -0.981 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.563 -2.768 -3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.947 -2.341 -3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.060 -2.892 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.675 -3.303 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.433 -5.267 -5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.756 -5.064 -4.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.190 -4.666 -4.058 1.00 0.00 H new ATOM 330 N VAL A 21 7.586 0.896 -1.286 1.00 0.00 N ATOM 331 CA VAL A 21 8.173 2.045 -0.622 1.00 0.00 C ATOM 332 C VAL A 21 9.364 1.609 0.224 1.00 0.00 C ATOM 333 O VAL A 21 10.377 2.289 0.291 1.00 0.00 O ATOM 334 CB VAL A 21 7.145 2.777 0.277 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.892 3.121 -0.503 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.792 1.952 1.509 1.00 0.00 C ATOM 0 H VAL A 21 7.474 0.081 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 21 8.501 2.738 -1.397 1.00 0.00 H new ATOM 0 HB VAL A 21 7.610 3.703 0.614 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.186 3.634 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.151 3.771 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.437 2.206 -0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.069 2.496 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.362 1.000 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.693 1.769 2.095 1.00 0.00 H new ATOM 346 N ALA A 22 9.242 0.448 0.846 1.00 0.00 N ATOM 347 CA ALA A 22 10.304 -0.080 1.680 1.00 0.00 C ATOM 348 C ALA A 22 11.576 -0.351 0.872 1.00 0.00 C ATOM 349 O ALA A 22 12.660 0.058 1.288 1.00 0.00 O ATOM 350 CB ALA A 22 9.818 -1.330 2.384 1.00 0.00 C ATOM 0 H ALA A 22 8.415 -0.147 0.788 1.00 0.00 H new ATOM 0 HA ALA A 22 10.565 0.668 2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.616 -1.728 3.011 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.956 -1.086 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.532 -2.077 1.643 1.00 0.00 H new ATOM 356 N PRO A 23 11.485 -1.006 -0.308 1.00 0.00 N ATOM 357 CA PRO A 23 12.662 -1.291 -1.116 1.00 0.00 C ATOM 358 C PRO A 23 13.179 -0.036 -1.804 1.00 0.00 C ATOM 359 O PRO A 23 14.347 0.042 -2.183 1.00 0.00 O ATOM 360 CB PRO A 23 12.177 -2.311 -2.157 1.00 0.00 C ATOM 361 CG PRO A 23 10.784 -2.663 -1.763 1.00 0.00 C ATOM 362 CD PRO A 23 10.273 -1.512 -0.957 1.00 0.00 C ATOM 0 HA PRO A 23 13.488 -1.666 -0.511 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.204 -1.888 -3.161 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.816 -3.194 -2.166 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.161 -2.829 -2.642 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.766 -3.584 -1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.805 -0.755 -1.585 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.526 -1.828 -0.229 1.00 0.00 H new ATOM 370 N VAL A 24 12.308 0.958 -1.951 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.195 -2.612 1.00 0.00 C ATOM 372 C VAL A 24 13.454 3.098 -1.641 1.00 0.00 C ATOM 373 O VAL A 24 14.455 3.698 -2.000 1.00 0.00 O ATOM 374 CB VAL A 24 11.512 2.951 -3.258 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.644 1.985 -4.036 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.690 3.734 -2.249 1.00 0.00 C ATOM 0 H VAL A 24 11.341 0.932 -1.627 1.00 0.00 H new ATOM 0 HA VAL A 24 13.360 1.914 -3.433 1.00 0.00 H new ATOM 0 HB VAL A 24 11.932 3.688 -3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.812 2.526 -4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.237 1.513 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.258 1.220 -3.363 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.873 4.242 -2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.282 3.051 -1.504 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.324 4.472 -1.757 1.00 0.00 H new ATOM 386 N VAL A 25 12.997 3.151 -0.395 1.00 0.00 N ATOM 387 CA VAL A 25 13.690 3.902 0.651 1.00 0.00 C ATOM 388 C VAL A 25 14.975 3.221 0.998 1.00 0.00 C ATOM 389 O VAL A 25 15.911 3.832 1.471 1.00 0.00 O ATOM 390 CB VAL A 25 12.814 4.040 1.902 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.543 4.776 3.016 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.548 4.769 1.521 1.00 0.00 C ATOM 0 H VAL A 25 12.147 2.682 -0.082 1.00 0.00 H new ATOM 0 HA VAL A 25 13.901 4.902 0.273 1.00 0.00 H new ATOM 0 HB VAL A 25 12.574 3.047 2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.892 4.855 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.445 4.226 3.286 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.816 5.775 2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.912 4.877 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.799 5.756 1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.018 4.202 0.756 1.00 0.00 H new ATOM 402 N ALA A 26 15.025 1.957 0.719 1.00 0.00 N ATOM 403 CA ALA A 26 16.242 1.211 0.858 1.00 0.00 C ATOM 404 C ALA A 26 17.240 1.633 -0.209 1.00 0.00 C ATOM 405 O ALA A 26 18.442 1.420 -0.077 1.00 0.00 O ATOM 406 CB ALA A 26 15.899 -0.241 0.772 1.00 0.00 C ATOM 0 H ALA A 26 14.228 1.412 0.389 1.00 0.00 H new ATOM 0 HA ALA A 26 16.716 1.406 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.807 -0.836 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.204 -0.499 1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.436 -0.449 -0.193 1.00 0.00 H new ATOM 412 N ALA A 27 16.722 2.271 -1.253 1.00 0.00 N ATOM 413 CA ALA A 27 17.556 2.811 -2.315 1.00 0.00 C ATOM 414 C ALA A 27 17.859 4.275 -2.035 1.00 0.00 C ATOM 415 O ALA A 27 18.821 4.842 -2.555 1.00 0.00 O ATOM 416 CB ALA A 27 16.873 2.656 -3.666 1.00 0.00 C ATOM 0 H ALA A 27 15.723 2.426 -1.385 1.00 0.00 H new ATOM 0 HA ALA A 27 18.493 2.254 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.514 3.066 -4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.692 1.599 -3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.924 3.191 -3.657 1.00 0.00 H new ATOM 422 N PHE A 28 17.023 4.878 -1.203 1.00 0.00 N ATOM 423 CA PHE A 28 17.213 6.250 -0.774 1.00 0.00 C ATOM 424 C PHE A 28 18.146 6.290 0.424 1.00 0.00 C ATOM 425 O PHE A 28 19.022 7.148 0.526 1.00 0.00 O ATOM 426 CB PHE A 28 15.860 6.877 -0.429 1.00 0.00 C ATOM 427 CG PHE A 28 15.099 7.338 -1.621 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.161 6.510 -2.176 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.319 8.581 -2.189 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.445 6.888 -3.273 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.601 8.979 -3.300 1.00 0.00 C ATOM 432 CZ PHE A 28 13.658 8.128 -3.845 1.00 0.00 C ATOM 0 H PHE A 28 16.197 4.429 -0.809 1.00 0.00 H new ATOM 0 HA PHE A 28 17.664 6.825 -1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.260 6.149 0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.020 7.723 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.985 5.539 -1.737 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.057 9.244 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.711 6.218 -3.695 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.775 9.950 -3.740 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.091 8.430 -4.713 1.00 0.00 H new ATOM 442 N ALA A 29 17.961 5.327 1.306 1.00 0.00 N ATOM 443 CA ALA A 29 18.724 5.233 2.531 1.00 0.00 C ATOM 444 C ALA A 29 20.155 4.778 2.260 1.00 0.00 C ATOM 445 O ALA A 29 21.109 5.494 2.573 1.00 0.00 O ATOM 446 CB ALA A 29 18.025 4.293 3.498 1.00 0.00 C ATOM 0 H ALA A 29 17.272 4.584 1.190 1.00 0.00 H new ATOM 0 HA ALA A 29 18.782 6.224 2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.602 4.224 4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.029 4.675 3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.941 3.304 3.048 1.00 0.00 H new