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 -39:sc= 0.228 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.595 -1.252 -1.294 1.00 0.00 N ATOM 272 CA VAL A 17 2.283 0.007 -1.543 1.00 0.00 C ATOM 273 C VAL A 17 3.404 0.192 -0.543 1.00 0.00 C ATOM 274 O VAL A 17 4.376 0.891 -0.798 1.00 0.00 O ATOM 275 CB VAL A 17 1.313 1.204 -1.477 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.048 1.657 -0.050 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.809 2.355 -2.339 1.00 0.00 C ATOM 0 HA VAL A 17 2.699 -0.032 -2.550 1.00 0.00 H new ATOM 0 HB VAL A 17 0.359 0.864 -1.879 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.359 2.502 -0.058 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.608 0.836 0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.986 1.958 0.416 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.107 3.186 -2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.788 2.679 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.888 2.026 -3.375 1.00 0.00 H new ATOM 287 N ALA A 18 3.259 -0.455 0.596 1.00 0.00 N ATOM 288 CA ALA A 18 4.338 -0.508 1.574 1.00 0.00 C ATOM 289 C ALA A 18 5.543 -1.217 0.965 1.00 0.00 C ATOM 290 O ALA A 18 6.691 -0.969 1.327 1.00 0.00 O ATOM 291 CB ALA A 18 3.897 -1.220 2.840 1.00 0.00 C ATOM 0 H ALA A 18 2.411 -0.951 0.871 1.00 0.00 H new ATOM 0 HA ALA A 18 4.612 0.512 1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.723 -1.244 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.054 -0.689 3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.597 -2.240 2.598 1.00 0.00 H new ATOM 297 N SER A 19 5.261 -2.065 -0.011 1.00 0.00 N ATOM 298 CA SER A 19 6.280 -2.814 -0.709 1.00 0.00 C ATOM 299 C SER A 19 6.735 -2.000 -1.909 1.00 0.00 C ATOM 300 O SER A 19 7.559 -2.431 -2.712 1.00 0.00 O ATOM 301 CB SER A 19 5.700 -4.153 -1.156 1.00 0.00 C ATOM 302 OG SER A 19 6.695 -5.011 -1.687 1.00 0.00 O ATOM 0 H SER A 19 4.313 -2.250 -0.339 1.00 0.00 H new ATOM 0 HA SER A 19 7.133 -3.006 -0.058 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.216 -4.639 -0.309 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.930 -3.982 -1.908 1.00 0.00 H new ATOM 0 HG SER A 19 7.325 -4.488 -2.225 1.00 0.00 H new ATOM 308 N LYS A 20 6.182 -0.803 -2.015 1.00 0.00 N ATOM 309 CA LYS A 20 6.512 0.105 -3.087 1.00 0.00 C ATOM 310 C LYS A 20 7.271 1.288 -2.521 1.00 0.00 C ATOM 311 O LYS A 20 7.542 2.269 -3.216 1.00 0.00 O ATOM 312 CB LYS A 20 5.247 0.590 -3.798 1.00 0.00 C ATOM 313 CG LYS A 20 4.842 -0.240 -5.013 1.00 0.00 C ATOM 314 CD LYS A 20 4.705 -1.721 -4.696 1.00 0.00 C ATOM 315 CE LYS A 20 4.159 -2.485 -5.889 1.00 0.00 C ATOM 316 NZ LYS A 20 3.982 -3.930 -5.596 1.00 0.00 N ATOM 0 H LYS A 20 5.492 -0.439 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 20 7.132 -0.418 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.423 0.591 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.397 1.623 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.895 0.133 -5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.584 -0.109 -5.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.676 -2.127 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.043 -1.854 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.202 -2.056 -6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.837 -2.368 -6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.608 -4.412 -6.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.899 -4.347 -5.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.315 -4.045 -4.806 1.00 0.00 H new ATOM 330 N VAL A 21 7.597 1.181 -1.239 1.00 0.00 N ATOM 331 CA VAL A 21 8.241 2.259 -0.512 1.00 0.00 C ATOM 332 C VAL A 21 9.390 1.717 0.332 1.00 0.00 C ATOM 333 O VAL A 21 10.441 2.336 0.443 1.00 0.00 O ATOM 334 CB VAL A 21 7.239 3.014 0.396 1.00 0.00 C ATOM 335 CG1 VAL A 21 6.017 3.444 -0.393 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.825 2.175 1.597 1.00 0.00 C ATOM 0 H VAL A 21 7.422 0.347 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 21 8.630 2.963 -1.248 1.00 0.00 H new ATOM 0 HB VAL A 21 7.746 3.903 0.770 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.327 3.972 0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.322 4.104 -1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.523 2.565 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.122 2.739 2.210 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.350 1.256 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.706 1.928 2.190 1.00 0.00 H new ATOM 346 N ALA A 22 9.193 0.540 0.905 1.00 0.00 N ATOM 347 CA ALA A 22 10.217 -0.090 1.718 1.00 0.00 C ATOM 348 C ALA A 22 11.460 -0.422 0.891 1.00 0.00 C ATOM 349 O ALA A 22 12.573 -0.076 1.294 1.00 0.00 O ATOM 350 CB ALA A 22 9.651 -1.331 2.383 1.00 0.00 C ATOM 0 H ALA A 22 8.331 0.002 0.821 1.00 0.00 H new ATOM 0 HA ALA A 22 10.528 0.612 2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.423 -1.801 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.808 -1.052 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.315 -2.032 1.619 1.00 0.00 H new ATOM 356 N PRO A 23 11.313 -1.067 -0.289 1.00 0.00 N ATOM 357 CA PRO A 23 12.460 -1.425 -1.111 1.00 0.00 C ATOM 358 C PRO A 23 13.082 -0.199 -1.758 1.00 0.00 C ATOM 359 O PRO A 23 14.262 -0.198 -2.107 1.00 0.00 O ATOM 360 CB PRO A 23 11.888 -2.365 -2.182 1.00 0.00 C ATOM 361 CG PRO A 23 10.493 -2.659 -1.753 1.00 0.00 C ATOM 362 CD PRO A 23 10.060 -1.492 -0.923 1.00 0.00 C ATOM 0 HA PRO A 23 13.251 -1.889 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.905 -1.895 -3.165 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.476 -3.280 -2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.839 -2.788 -2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.449 -3.584 -1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.625 -0.700 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.309 -1.775 -0.186 1.00 0.00 H new ATOM 370 N VAL A 24 12.282 0.855 -1.901 1.00 0.00 N ATOM 371 CA VAL A 24 12.772 2.075 -2.526 1.00 0.00 C ATOM 372 C VAL A 24 13.609 2.877 -1.535 1.00 0.00 C ATOM 373 O VAL A 24 14.672 3.377 -1.876 1.00 0.00 O ATOM 374 CB VAL A 24 11.644 2.953 -3.133 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.679 2.094 -3.919 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.908 3.775 -2.088 1.00 0.00 C ATOM 0 H VAL A 24 11.309 0.888 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 24 13.398 1.767 -3.364 1.00 0.00 H new ATOM 0 HB VAL A 24 12.121 3.666 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.893 2.721 -4.339 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.213 1.592 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.235 1.349 -3.259 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.132 4.368 -2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.452 3.109 -1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.611 4.439 -1.586 1.00 0.00 H new ATOM 386 N VAL A 25 13.153 2.959 -0.289 1.00 0.00 N ATOM 387 CA VAL A 25 13.909 3.636 0.757 1.00 0.00 C ATOM 388 C VAL A 25 15.168 2.865 1.057 1.00 0.00 C ATOM 389 O VAL A 25 16.175 3.412 1.485 1.00 0.00 O ATOM 390 CB VAL A 25 13.067 3.801 2.031 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.892 4.400 3.159 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.875 4.681 1.724 1.00 0.00 C ATOM 0 H VAL A 25 12.264 2.565 0.020 1.00 0.00 H new ATOM 0 HA VAL A 25 14.174 4.632 0.401 1.00 0.00 H new ATOM 0 HB VAL A 25 12.724 2.820 2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.270 4.505 4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.735 3.745 3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.263 5.380 2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.272 4.803 2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.221 5.657 1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.272 4.218 0.943 1.00 0.00 H new ATOM 402 N ALA A 26 15.115 1.596 0.764 1.00 0.00 N ATOM 403 CA ALA A 26 16.266 0.740 0.871 1.00 0.00 C ATOM 404 C ALA A 26 17.262 1.040 -0.247 1.00 0.00 C ATOM 405 O ALA A 26 18.310 0.408 -0.359 1.00 0.00 O ATOM 406 CB ALA A 26 15.786 -0.683 0.846 1.00 0.00 C ATOM 0 H ALA A 26 14.270 1.123 0.443 1.00 0.00 H new ATOM 0 HA ALA A 26 16.797 0.917 1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.639 -1.356 0.926 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.110 -0.854 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.260 -0.873 -0.090 1.00 0.00 H new ATOM 412 N ALA A 27 16.902 2.015 -1.075 1.00 0.00 N ATOM 413 CA ALA A 27 17.784 2.536 -2.103 1.00 0.00 C ATOM 414 C ALA A 27 18.037 4.029 -1.876 1.00 0.00 C ATOM 415 O ALA A 27 19.033 4.581 -2.342 1.00 0.00 O ATOM 416 CB ALA A 27 17.180 2.299 -3.480 1.00 0.00 C ATOM 0 H ALA A 27 15.987 2.465 -1.049 1.00 0.00 H new ATOM 0 HA ALA A 27 18.738 2.012 -2.048 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.850 2.694 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.041 1.229 -3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.216 2.804 -3.546 1.00 0.00 H new ATOM 422 N PHE A 28 17.123 4.674 -1.155 1.00 0.00 N ATOM 423 CA PHE A 28 17.243 6.091 -0.836 1.00 0.00 C ATOM 424 C PHE A 28 18.060 6.296 0.428 1.00 0.00 C ATOM 425 O PHE A 28 18.798 7.274 0.560 1.00 0.00 O ATOM 426 CB PHE A 28 15.854 6.707 -0.668 1.00 0.00 C ATOM 427 CG PHE A 28 15.169 6.984 -1.958 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.225 6.104 -2.412 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.467 8.102 -2.717 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.579 6.309 -3.592 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.817 8.325 -3.915 1.00 0.00 C ATOM 432 CZ PHE A 28 13.866 7.422 -4.356 1.00 0.00 C ATOM 0 H PHE A 28 16.285 4.231 -0.779 1.00 0.00 H new ATOM 0 HA PHE A 28 17.759 6.585 -1.659 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.236 6.033 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.943 7.637 -0.106 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.988 5.230 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.212 8.804 -2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.840 5.599 -3.932 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.050 9.200 -4.504 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.352 7.587 -5.291 1.00 0.00 H new ATOM 442 N ALA A 29 17.910 5.369 1.353 1.00 0.00 N ATOM 443 CA ALA A 29 18.621 5.411 2.612 1.00 0.00 C ATOM 444 C ALA A 29 19.957 4.701 2.485 1.00 0.00 C ATOM 445 O ALA A 29 21.009 5.317 2.641 1.00 0.00 O ATOM 446 CB ALA A 29 17.774 4.772 3.700 1.00 0.00 C ATOM 0 H ALA A 29 17.291 4.565 1.251 1.00 0.00 H new ATOM 0 HA ALA A 29 18.812 6.450 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.313 4.805 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.835 5.317 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.566 3.735 3.437 1.00 0.00 H new