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 -37:sc= 0.199 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= -0.0242 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.611 -1.484 -1.120 1.00 0.00 N ATOM 272 CA VAL A 17 2.260 -0.199 -1.339 1.00 0.00 C ATOM 273 C VAL A 17 3.364 0.016 -0.324 1.00 0.00 C ATOM 274 O VAL A 17 4.315 0.753 -0.563 1.00 0.00 O ATOM 275 CB VAL A 17 1.237 0.954 -1.272 1.00 0.00 C ATOM 276 CG1 VAL A 17 0.969 1.406 0.157 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.664 2.118 -2.153 1.00 0.00 C ATOM 0 HA VAL A 17 2.699 -0.207 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 17 0.294 0.567 -1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.243 2.219 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.574 0.570 0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.898 1.753 0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.924 2.916 -2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.632 2.492 -1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.742 1.782 -3.187 1.00 0.00 H new ATOM 287 N ALA A 18 3.235 -0.651 0.805 1.00 0.00 N ATOM 288 CA ALA A 18 4.294 -0.661 1.812 1.00 0.00 C ATOM 289 C ALA A 18 5.540 -1.345 1.260 1.00 0.00 C ATOM 290 O ALA A 18 6.645 -1.168 1.771 1.00 0.00 O ATOM 291 CB ALA A 18 3.833 -1.361 3.079 1.00 0.00 C ATOM 0 H ALA A 18 2.409 -1.196 1.055 1.00 0.00 H new ATOM 0 HA ALA A 18 4.536 0.372 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.640 -1.355 3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.967 -0.840 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.561 -2.391 2.847 1.00 0.00 H new ATOM 297 N SER A 19 5.352 -2.117 0.202 1.00 0.00 N ATOM 298 CA SER A 19 6.446 -2.780 -0.468 1.00 0.00 C ATOM 299 C SER A 19 6.818 -1.976 -1.705 1.00 0.00 C ATOM 300 O SER A 19 7.623 -2.395 -2.532 1.00 0.00 O ATOM 301 CB SER A 19 6.039 -4.199 -0.858 1.00 0.00 C ATOM 302 OG SER A 19 7.162 -4.966 -1.251 1.00 0.00 O ATOM 0 H SER A 19 4.437 -2.298 -0.211 1.00 0.00 H new ATOM 0 HA SER A 19 7.306 -2.844 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.543 -4.682 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.318 -4.161 -1.674 1.00 0.00 H new ATOM 0 HG SER A 19 7.791 -4.397 -1.741 1.00 0.00 H new ATOM 308 N LYS A 20 6.211 -0.806 -1.817 1.00 0.00 N ATOM 309 CA LYS A 20 6.474 0.098 -2.914 1.00 0.00 C ATOM 310 C LYS A 20 7.136 1.350 -2.373 1.00 0.00 C ATOM 311 O LYS A 20 7.272 2.356 -3.068 1.00 0.00 O ATOM 312 CB LYS A 20 5.178 0.454 -3.644 1.00 0.00 C ATOM 313 CG LYS A 20 4.825 -0.479 -4.801 1.00 0.00 C ATOM 314 CD LYS A 20 4.847 -1.946 -4.394 1.00 0.00 C ATOM 315 CE LYS A 20 4.410 -2.857 -5.531 1.00 0.00 C ATOM 316 NZ LYS A 20 5.266 -2.703 -6.737 1.00 0.00 N ATOM 0 H LYS A 20 5.523 -0.460 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 20 7.138 -0.387 -3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.358 0.448 -2.926 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.259 1.472 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.835 -0.225 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.529 -0.321 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.853 -2.219 -4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.190 -2.095 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.441 -3.894 -5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.375 -2.638 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.030 -3.445 -7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.101 -1.769 -7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.266 -2.788 -6.466 1.00 0.00 H new ATOM 330 N VAL A 21 7.546 1.261 -1.114 1.00 0.00 N ATOM 331 CA VAL A 21 8.114 2.388 -0.395 1.00 0.00 C ATOM 332 C VAL A 21 9.317 1.931 0.423 1.00 0.00 C ATOM 333 O VAL A 21 10.314 2.632 0.533 1.00 0.00 O ATOM 334 CB VAL A 21 7.074 3.050 0.546 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.813 3.414 -0.212 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.734 2.146 1.725 1.00 0.00 C ATOM 0 H VAL A 21 7.493 0.403 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 21 8.425 3.127 -1.133 1.00 0.00 H new ATOM 0 HB VAL A 21 7.524 3.963 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.099 3.877 0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.058 4.114 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.374 2.513 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.003 2.641 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.318 1.208 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.638 1.941 2.299 1.00 0.00 H new ATOM 346 N ALA A 22 9.220 0.738 0.980 1.00 0.00 N ATOM 347 CA ALA A 22 10.301 0.174 1.766 1.00 0.00 C ATOM 348 C ALA A 22 11.527 -0.130 0.900 1.00 0.00 C ATOM 349 O ALA A 22 12.637 0.264 1.256 1.00 0.00 O ATOM 350 CB ALA A 22 9.813 -1.071 2.481 1.00 0.00 C ATOM 0 H ALA A 22 8.399 0.138 0.902 1.00 0.00 H new ATOM 0 HA ALA A 22 10.612 0.910 2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.626 -1.494 3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.984 -0.811 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.478 -1.804 1.747 1.00 0.00 H new ATOM 356 N PRO A 23 11.366 -0.801 -0.264 1.00 0.00 N ATOM 357 CA PRO A 23 12.500 -1.132 -1.119 1.00 0.00 C ATOM 358 C PRO A 23 13.073 0.106 -1.783 1.00 0.00 C ATOM 359 O PRO A 23 14.244 0.140 -2.157 1.00 0.00 O ATOM 360 CB PRO A 23 11.921 -2.080 -2.178 1.00 0.00 C ATOM 361 CG PRO A 23 10.561 -2.437 -1.690 1.00 0.00 C ATOM 362 CD PRO A 23 10.111 -1.284 -0.848 1.00 0.00 C ATOM 0 HA PRO A 23 13.316 -1.578 -0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.874 -1.597 -3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.543 -2.968 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.878 -2.602 -2.523 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.584 -3.359 -1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.620 -0.515 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.401 -1.595 -0.082 1.00 0.00 H new ATOM 370 N VAL A 24 12.245 1.135 -1.921 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.364 -2.552 1.00 0.00 C ATOM 372 C VAL A 24 13.582 3.156 -1.589 1.00 0.00 C ATOM 373 O VAL A 24 14.645 3.630 -1.966 1.00 0.00 O ATOM 374 CB VAL A 24 11.539 3.235 -3.101 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.575 2.372 -3.885 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.811 4.005 -2.014 1.00 0.00 C ATOM 0 H VAL A 24 11.273 1.143 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 24 13.291 2.077 -3.421 1.00 0.00 H new ATOM 0 HB VAL A 24 11.980 3.982 -3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.762 2.990 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.100 1.905 -4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.167 1.598 -3.234 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.010 4.595 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.388 3.305 -1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.511 4.669 -1.507 1.00 0.00 H new ATOM 386 N VAL A 25 13.168 3.241 -0.330 1.00 0.00 N ATOM 387 CA VAL A 25 13.956 3.908 0.704 1.00 0.00 C ATOM 388 C VAL A 25 15.190 3.115 1.009 1.00 0.00 C ATOM 389 O VAL A 25 16.205 3.650 1.416 1.00 0.00 O ATOM 390 CB VAL A 25 13.129 4.099 1.981 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.947 4.762 3.075 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.911 4.928 1.651 1.00 0.00 C ATOM 0 H VAL A 25 12.285 2.854 0.003 1.00 0.00 H new ATOM 0 HA VAL A 25 14.247 4.889 0.329 1.00 0.00 H new ATOM 0 HB VAL A 25 12.821 3.123 2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.332 4.883 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.810 4.140 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.287 5.740 2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.314 5.071 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.225 5.898 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.314 4.414 0.898 1.00 0.00 H new ATOM 402 N ALA A 26 15.109 1.842 0.767 1.00 0.00 N ATOM 403 CA ALA A 26 16.257 0.987 0.887 1.00 0.00 C ATOM 404 C ALA A 26 17.284 1.328 -0.186 1.00 0.00 C ATOM 405 O ALA A 26 18.454 0.967 -0.083 1.00 0.00 O ATOM 406 CB ALA A 26 15.788 -0.434 0.797 1.00 0.00 C ATOM 0 H ALA A 26 14.253 1.366 0.482 1.00 0.00 H new ATOM 0 HA ALA A 26 16.753 1.133 1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.642 -1.105 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.083 -0.636 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.298 -0.595 -0.163 1.00 0.00 H new ATOM 412 N ALA A 27 16.828 2.055 -1.201 1.00 0.00 N ATOM 413 CA ALA A 27 17.697 2.533 -2.269 1.00 0.00 C ATOM 414 C ALA A 27 18.096 3.982 -2.010 1.00 0.00 C ATOM 415 O ALA A 27 19.154 4.441 -2.446 1.00 0.00 O ATOM 416 CB ALA A 27 16.996 2.408 -3.618 1.00 0.00 C ATOM 0 H ALA A 27 15.851 2.328 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 27 18.598 1.920 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.657 2.769 -4.406 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.747 1.363 -3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.083 3.003 -3.610 1.00 0.00 H new ATOM 422 N PHE A 28 17.230 4.696 -1.301 1.00 0.00 N ATOM 423 CA PHE A 28 17.475 6.085 -0.941 1.00 0.00 C ATOM 424 C PHE A 28 18.344 6.181 0.307 1.00 0.00 C ATOM 425 O PHE A 28 19.051 7.167 0.517 1.00 0.00 O ATOM 426 CB PHE A 28 16.144 6.803 -0.724 1.00 0.00 C ATOM 427 CG PHE A 28 15.444 7.153 -1.994 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.378 6.395 -2.402 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.854 8.214 -2.783 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.719 6.670 -3.565 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.193 8.506 -3.962 1.00 0.00 C ATOM 432 CZ PHE A 28 14.120 7.729 -4.356 1.00 0.00 C ATOM 0 H PHE A 28 16.341 4.329 -0.961 1.00 0.00 H new ATOM 0 HA PHE A 28 18.012 6.567 -1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.492 6.170 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.320 7.714 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.053 5.565 -1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.695 8.817 -2.476 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.882 6.058 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.514 9.337 -4.572 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.599 7.948 -5.276 1.00 0.00 H new ATOM 442 N ALA A 29 18.282 5.149 1.129 1.00 0.00 N ATOM 443 CA ALA A 29 19.060 5.087 2.349 1.00 0.00 C ATOM 444 C ALA A 29 20.404 4.413 2.093 1.00 0.00 C ATOM 445 O ALA A 29 21.451 5.053 2.201 1.00 0.00 O ATOM 446 CB ALA A 29 18.280 4.356 3.430 1.00 0.00 C ATOM 0 H ALA A 29 17.692 4.333 0.968 1.00 0.00 H new ATOM 0 HA ALA A 29 19.255 6.102 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.874 4.315 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.348 4.885 3.627 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.058 3.342 3.096 1.00 0.00 H new