USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 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+ -163:sc= -0.0444 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.621 -1.499 -1.243 1.00 0.00 N ATOM 272 CA VAL A 17 2.290 -0.230 -1.486 1.00 0.00 C ATOM 273 C VAL A 17 3.412 -0.016 -0.490 1.00 0.00 C ATOM 274 O VAL A 17 4.346 0.735 -0.739 1.00 0.00 O ATOM 275 CB VAL A 17 1.288 0.938 -1.413 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.054 1.419 0.013 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.705 2.072 -2.320 1.00 0.00 C ATOM 0 HA VAL A 17 2.716 -0.261 -2.489 1.00 0.00 H new ATOM 0 HB VAL A 17 0.331 0.556 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.340 2.243 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.658 0.600 0.613 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.997 1.759 0.441 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.979 2.882 -2.247 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.687 2.437 -2.018 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.750 1.717 -3.349 1.00 0.00 H new ATOM 287 N ALA A 18 3.306 -0.686 0.636 1.00 0.00 N ATOM 288 CA ALA A 18 4.385 -0.699 1.618 1.00 0.00 C ATOM 289 C ALA A 18 5.657 -1.259 0.992 1.00 0.00 C ATOM 290 O ALA A 18 6.767 -0.845 1.316 1.00 0.00 O ATOM 291 CB ALA A 18 3.994 -1.515 2.837 1.00 0.00 C ATOM 0 H ALA A 18 2.486 -1.232 0.901 1.00 0.00 H new ATOM 0 HA ALA A 18 4.571 0.326 1.939 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.813 -1.511 3.556 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.106 -1.080 3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.781 -2.541 2.535 1.00 0.00 H new ATOM 297 N SER A 19 5.477 -2.167 0.044 1.00 0.00 N ATOM 298 CA SER A 19 6.587 -2.787 -0.645 1.00 0.00 C ATOM 299 C SER A 19 6.919 -1.965 -1.876 1.00 0.00 C ATOM 300 O SER A 19 7.719 -2.361 -2.722 1.00 0.00 O ATOM 301 CB SER A 19 6.213 -4.208 -1.041 1.00 0.00 C ATOM 302 OG SER A 19 5.772 -4.944 0.088 1.00 0.00 O ATOM 0 H SER A 19 4.560 -2.490 -0.264 1.00 0.00 H new ATOM 0 HA SER A 19 7.459 -2.827 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.427 -4.185 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.073 -4.704 -1.491 1.00 0.00 H new ATOM 0 HG SER A 19 5.535 -5.854 -0.187 1.00 0.00 H new ATOM 308 N LYS A 20 6.284 -0.811 -1.965 1.00 0.00 N ATOM 309 CA LYS A 20 6.514 0.107 -3.047 1.00 0.00 C ATOM 310 C LYS A 20 7.190 1.350 -2.500 1.00 0.00 C ATOM 311 O LYS A 20 7.408 2.327 -3.214 1.00 0.00 O ATOM 312 CB LYS A 20 5.197 0.475 -3.739 1.00 0.00 C ATOM 313 CG LYS A 20 4.768 -0.478 -4.857 1.00 0.00 C ATOM 314 CD LYS A 20 4.750 -1.935 -4.412 1.00 0.00 C ATOM 315 CE LYS A 20 4.155 -2.844 -5.477 1.00 0.00 C ATOM 316 NZ LYS A 20 2.719 -2.549 -5.732 1.00 0.00 N ATOM 0 H LYS A 20 5.595 -0.490 -1.285 1.00 0.00 H new ATOM 0 HA LYS A 20 7.158 -0.365 -3.789 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.407 0.511 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.289 1.479 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.775 -0.197 -5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.447 -0.369 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.766 -2.258 -4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.173 -2.027 -3.492 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.717 -2.731 -6.404 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.261 -3.883 -5.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.284 -3.350 -6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.229 -2.399 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.639 -1.692 -6.315 1.00 0.00 H new ATOM 330 N VAL A 21 7.520 1.295 -1.210 1.00 0.00 N ATOM 331 CA VAL A 21 8.070 2.442 -0.507 1.00 0.00 C ATOM 332 C VAL A 21 9.243 2.020 0.374 1.00 0.00 C ATOM 333 O VAL A 21 10.230 2.734 0.502 1.00 0.00 O ATOM 334 CB VAL A 21 6.998 3.148 0.365 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.739 3.425 -0.434 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.662 2.342 1.616 1.00 0.00 C ATOM 0 H VAL A 21 7.413 0.461 -0.632 1.00 0.00 H new ATOM 0 HA VAL A 21 8.417 3.146 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 21 7.425 4.099 0.684 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.006 3.920 0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.979 4.069 -1.280 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.326 2.485 -0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.908 2.871 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.277 1.364 1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.561 2.213 2.218 1.00 0.00 H new ATOM 346 N ALA A 22 9.135 0.847 0.968 1.00 0.00 N ATOM 347 CA ALA A 22 10.185 0.327 1.824 1.00 0.00 C ATOM 348 C ALA A 22 11.431 -0.058 1.021 1.00 0.00 C ATOM 349 O ALA A 22 12.540 0.333 1.390 1.00 0.00 O ATOM 350 CB ALA A 22 9.654 -0.854 2.608 1.00 0.00 C ATOM 0 H ALA A 22 8.326 0.233 0.873 1.00 0.00 H new ATOM 0 HA ALA A 22 10.489 1.111 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.441 -1.247 3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.810 -0.535 3.220 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.328 -1.632 1.918 1.00 0.00 H new ATOM 356 N PRO A 23 11.293 -0.805 -0.096 1.00 0.00 N ATOM 357 CA PRO A 23 12.442 -1.211 -0.895 1.00 0.00 C ATOM 358 C PRO A 23 13.058 -0.028 -1.622 1.00 0.00 C ATOM 359 O PRO A 23 14.228 -0.057 -2.000 1.00 0.00 O ATOM 360 CB PRO A 23 11.875 -2.215 -1.904 1.00 0.00 C ATOM 361 CG PRO A 23 10.490 -2.508 -1.447 1.00 0.00 C ATOM 362 CD PRO A 23 10.043 -1.307 -0.675 1.00 0.00 C ATOM 0 HA PRO A 23 13.233 -1.634 -0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.875 -1.799 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.478 -3.123 -1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.831 -2.693 -2.295 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.466 -3.402 -0.824 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.570 -0.566 -1.319 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.318 -1.569 0.095 1.00 0.00 H new ATOM 370 N VAL A 24 12.264 1.020 -1.811 1.00 0.00 N ATOM 371 CA VAL A 24 12.761 2.204 -2.492 1.00 0.00 C ATOM 372 C VAL A 24 13.643 3.020 -1.551 1.00 0.00 C ATOM 373 O VAL A 24 14.716 3.466 -1.935 1.00 0.00 O ATOM 374 CB VAL A 24 11.634 3.078 -3.098 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.648 2.205 -3.841 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.923 3.929 -2.062 1.00 0.00 C ATOM 0 H VAL A 24 11.292 1.073 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 24 13.358 1.859 -3.336 1.00 0.00 H new ATOM 0 HB VAL A 24 12.104 3.772 -3.794 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.859 2.826 -4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.163 1.676 -4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.211 1.482 -3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.145 4.518 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.472 3.284 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.640 4.597 -1.586 1.00 0.00 H new ATOM 386 N VAL A 25 13.215 3.164 -0.298 1.00 0.00 N ATOM 387 CA VAL A 25 14.016 3.851 0.713 1.00 0.00 C ATOM 388 C VAL A 25 15.241 3.034 1.031 1.00 0.00 C ATOM 389 O VAL A 25 16.279 3.552 1.422 1.00 0.00 O ATOM 390 CB VAL A 25 13.203 4.104 1.996 1.00 0.00 C ATOM 391 CG1 VAL A 25 14.053 4.777 3.064 1.00 0.00 C ATOM 392 CG2 VAL A 25 12.001 4.958 1.665 1.00 0.00 C ATOM 0 H VAL A 25 12.319 2.814 0.041 1.00 0.00 H new ATOM 0 HA VAL A 25 14.316 4.819 0.311 1.00 0.00 H new ATOM 0 HB VAL A 25 12.872 3.145 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.451 4.942 3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.901 4.138 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.417 5.734 2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.423 5.139 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.334 5.910 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.378 4.442 0.934 1.00 0.00 H new ATOM 402 N ALA A 26 15.120 1.757 0.803 1.00 0.00 N ATOM 403 CA ALA A 26 16.232 0.849 0.932 1.00 0.00 C ATOM 404 C ALA A 26 17.212 1.031 -0.222 1.00 0.00 C ATOM 405 O ALA A 26 18.223 0.340 -0.316 1.00 0.00 O ATOM 406 CB ALA A 26 15.683 -0.547 0.995 1.00 0.00 C ATOM 0 H ALA A 26 14.247 1.312 0.522 1.00 0.00 H new ATOM 0 HA ALA A 26 16.793 1.054 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.504 -1.257 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.020 -0.639 1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.126 -0.760 0.083 1.00 0.00 H new ATOM 412 N ALA A 27 16.881 1.969 -1.102 1.00 0.00 N ATOM 413 CA ALA A 27 17.765 2.384 -2.174 1.00 0.00 C ATOM 414 C ALA A 27 18.129 3.859 -2.011 1.00 0.00 C ATOM 415 O ALA A 27 19.149 4.322 -2.524 1.00 0.00 O ATOM 416 CB ALA A 27 17.104 2.142 -3.526 1.00 0.00 C ATOM 0 H ALA A 27 15.988 2.462 -1.088 1.00 0.00 H new ATOM 0 HA ALA A 27 18.680 1.793 -2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.778 2.458 -4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.882 1.081 -3.638 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.178 2.714 -3.586 1.00 0.00 H new ATOM 422 N PHE A 28 17.286 4.589 -1.287 1.00 0.00 N ATOM 423 CA PHE A 28 17.514 6.002 -1.019 1.00 0.00 C ATOM 424 C PHE A 28 18.401 6.185 0.204 1.00 0.00 C ATOM 425 O PHE A 28 19.305 7.021 0.215 1.00 0.00 O ATOM 426 CB PHE A 28 16.178 6.717 -0.814 1.00 0.00 C ATOM 427 CG PHE A 28 15.469 7.038 -2.081 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.483 6.200 -2.522 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.782 8.160 -2.829 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.810 6.446 -3.680 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.106 8.426 -4.007 1.00 0.00 C ATOM 432 CZ PHE A 28 14.113 7.563 -4.433 1.00 0.00 C ATOM 0 H PHE A 28 16.431 4.219 -0.872 1.00 0.00 H new ATOM 0 HA PHE A 28 18.024 6.438 -1.878 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.533 6.092 -0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.352 7.640 -0.262 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.233 5.325 -1.940 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.558 8.831 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.038 5.766 -4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.352 9.301 -4.589 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.577 7.762 -5.350 1.00 0.00 H new ATOM 442 N ALA A 29 18.139 5.385 1.220 1.00 0.00 N ATOM 443 CA ALA A 29 18.873 5.450 2.468 1.00 0.00 C ATOM 444 C ALA A 29 20.180 4.674 2.368 1.00 0.00 C ATOM 445 O ALA A 29 21.257 5.226 2.599 1.00 0.00 O ATOM 446 CB ALA A 29 18.010 4.906 3.591 1.00 0.00 C ATOM 0 H ALA A 29 17.410 4.671 1.203 1.00 0.00 H new ATOM 0 HA ALA A 29 19.121 6.490 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.562 4.955 4.530 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.101 5.502 3.673 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.747 3.870 3.378 1.00 0.00 H new