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 1.657 -1.651 -1.344 1.00 0.00 N ATOM 272 CA VAL A 17 2.317 -0.394 -1.638 1.00 0.00 C ATOM 273 C VAL A 17 3.385 -0.102 -0.604 1.00 0.00 C ATOM 274 O VAL A 17 4.335 0.625 -0.865 1.00 0.00 O ATOM 275 CB VAL A 17 1.307 0.770 -1.720 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.018 1.396 -0.364 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.756 1.809 -2.722 1.00 0.00 C ATOM 0 HA VAL A 17 2.792 -0.488 -2.615 1.00 0.00 H new ATOM 0 HB VAL A 17 0.366 0.344 -2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.302 2.209 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.603 0.641 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.943 1.787 0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.026 2.618 -2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.725 2.208 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.841 1.351 -3.707 1.00 0.00 H new ATOM 287 N ALA A 18 3.235 -0.696 0.565 1.00 0.00 N ATOM 288 CA ALA A 18 4.285 -0.631 1.576 1.00 0.00 C ATOM 289 C ALA A 18 5.538 -1.334 1.069 1.00 0.00 C ATOM 290 O ALA A 18 6.654 -1.036 1.485 1.00 0.00 O ATOM 291 CB ALA A 18 3.828 -1.255 2.877 1.00 0.00 C ATOM 0 H ALA A 18 2.407 -1.225 0.841 1.00 0.00 H new ATOM 0 HA ALA A 18 4.513 0.418 1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.630 -1.193 3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.953 -0.722 3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.571 -2.301 2.708 1.00 0.00 H new ATOM 297 N SER A 19 5.341 -2.244 0.128 1.00 0.00 N ATOM 298 CA SER A 19 6.432 -2.974 -0.475 1.00 0.00 C ATOM 299 C SER A 19 6.867 -2.243 -1.731 1.00 0.00 C ATOM 300 O SER A 19 7.698 -2.719 -2.498 1.00 0.00 O ATOM 301 CB SER A 19 5.982 -4.389 -0.812 1.00 0.00 C ATOM 302 OG SER A 19 5.461 -5.042 0.339 1.00 0.00 O ATOM 0 H SER A 19 4.421 -2.493 -0.235 1.00 0.00 H new ATOM 0 HA SER A 19 7.271 -3.038 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.222 -4.357 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.823 -4.958 -1.209 1.00 0.00 H new ATOM 0 HG SER A 19 5.176 -5.949 0.100 1.00 0.00 H new ATOM 308 N LYS A 20 6.281 -1.071 -1.925 1.00 0.00 N ATOM 309 CA LYS A 20 6.604 -0.222 -3.045 1.00 0.00 C ATOM 310 C LYS A 20 7.280 1.035 -2.531 1.00 0.00 C ATOM 311 O LYS A 20 7.545 1.974 -3.278 1.00 0.00 O ATOM 312 CB LYS A 20 5.340 0.137 -3.830 1.00 0.00 C ATOM 313 CG LYS A 20 5.001 -0.823 -4.968 1.00 0.00 C ATOM 314 CD LYS A 20 4.971 -2.279 -4.524 1.00 0.00 C ATOM 315 CE LYS A 20 4.515 -3.194 -5.650 1.00 0.00 C ATOM 316 NZ LYS A 20 4.537 -4.627 -5.252 1.00 0.00 N ATOM 0 H LYS A 20 5.568 -0.688 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 20 7.278 -0.752 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.498 0.172 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.457 1.140 -4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.030 -0.555 -5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.734 -0.706 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.964 -2.579 -4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.301 -2.387 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.505 -2.918 -5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.159 -3.049 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.219 -5.214 -6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.505 -4.899 -4.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.902 -4.772 -4.441 1.00 0.00 H new ATOM 330 N VAL A 21 7.553 1.034 -1.232 1.00 0.00 N ATOM 331 CA VAL A 21 8.114 2.192 -0.564 1.00 0.00 C ATOM 332 C VAL A 21 9.271 1.776 0.336 1.00 0.00 C ATOM 333 O VAL A 21 10.280 2.463 0.430 1.00 0.00 O ATOM 334 CB VAL A 21 7.048 2.943 0.271 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.839 3.276 -0.578 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.632 2.145 1.500 1.00 0.00 C ATOM 0 H VAL A 21 7.392 0.235 -0.619 1.00 0.00 H new ATOM 0 HA VAL A 21 8.479 2.869 -1.336 1.00 0.00 H new ATOM 0 HB VAL A 21 7.499 3.873 0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.103 3.803 0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.143 3.909 -1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.400 2.356 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.883 2.704 2.061 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.212 1.189 1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.503 1.970 2.132 1.00 0.00 H new ATOM 346 N ALA A 22 9.126 0.629 0.977 1.00 0.00 N ATOM 347 CA ALA A 22 10.168 0.106 1.842 1.00 0.00 C ATOM 348 C ALA A 22 11.427 -0.244 1.044 1.00 0.00 C ATOM 349 O ALA A 22 12.522 0.177 1.415 1.00 0.00 O ATOM 350 CB ALA A 22 9.643 -1.096 2.602 1.00 0.00 C ATOM 0 H ALA A 22 8.295 0.041 0.914 1.00 0.00 H new ATOM 0 HA ALA A 22 10.450 0.877 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.427 -1.487 3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.786 -0.798 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.338 -1.868 1.896 1.00 0.00 H new ATOM 356 N PRO A 23 11.309 -0.986 -0.081 1.00 0.00 N ATOM 357 CA PRO A 23 12.472 -1.362 -0.874 1.00 0.00 C ATOM 358 C PRO A 23 13.067 -0.163 -1.588 1.00 0.00 C ATOM 359 O PRO A 23 14.252 -0.147 -1.917 1.00 0.00 O ATOM 360 CB PRO A 23 11.931 -2.372 -1.896 1.00 0.00 C ATOM 361 CG PRO A 23 10.553 -2.702 -1.440 1.00 0.00 C ATOM 362 CD PRO A 23 10.075 -1.507 -0.681 1.00 0.00 C ATOM 0 HA PRO A 23 13.268 -1.772 -0.253 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.921 -1.947 -2.900 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.556 -3.264 -1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.901 -2.913 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.553 -3.591 -0.809 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.603 -0.774 -1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.340 -1.777 0.077 1.00 0.00 H new ATOM 370 N VAL A 24 12.242 0.851 -1.816 1.00 0.00 N ATOM 371 CA VAL A 24 12.711 2.038 -2.510 1.00 0.00 C ATOM 372 C VAL A 24 13.518 2.925 -1.564 1.00 0.00 C ATOM 373 O VAL A 24 14.574 3.416 -1.928 1.00 0.00 O ATOM 374 CB VAL A 24 11.571 2.838 -3.188 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.667 1.895 -3.955 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.774 3.677 -2.204 1.00 0.00 C ATOM 0 H VAL A 24 11.262 0.875 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 24 13.360 1.695 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 24 12.033 3.541 -3.882 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.867 2.463 -4.430 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.246 1.376 -4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.236 1.166 -3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.990 4.215 -2.736 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.324 3.028 -1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.436 4.391 -1.715 1.00 0.00 H new ATOM 386 N VAL A 25 13.047 3.084 -0.329 1.00 0.00 N ATOM 387 CA VAL A 25 13.780 3.852 0.677 1.00 0.00 C ATOM 388 C VAL A 25 15.050 3.133 1.043 1.00 0.00 C ATOM 389 O VAL A 25 16.040 3.734 1.431 1.00 0.00 O ATOM 390 CB VAL A 25 12.923 4.085 1.933 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.716 4.794 3.021 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.705 4.899 1.555 1.00 0.00 C ATOM 0 H VAL A 25 12.164 2.693 -0.001 1.00 0.00 H new ATOM 0 HA VAL A 25 14.025 4.825 0.252 1.00 0.00 H new ATOM 0 HB VAL A 25 12.613 3.119 2.331 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.082 4.944 3.895 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.578 4.186 3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.058 5.761 2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.092 5.069 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.021 5.857 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.123 4.358 0.809 1.00 0.00 H new ATOM 402 N ALA A 26 15.025 1.845 0.862 1.00 0.00 N ATOM 403 CA ALA A 26 16.196 1.031 1.043 1.00 0.00 C ATOM 404 C ALA A 26 17.209 1.289 -0.070 1.00 0.00 C ATOM 405 O ALA A 26 18.326 0.781 -0.047 1.00 0.00 O ATOM 406 CB ALA A 26 15.752 -0.398 1.092 1.00 0.00 C ATOM 0 H ALA A 26 14.192 1.326 0.584 1.00 0.00 H new ATOM 0 HA ALA A 26 16.704 1.280 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.619 -1.044 1.229 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.062 -0.536 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.251 -0.656 0.159 1.00 0.00 H new ATOM 412 N ALA A 27 16.796 2.094 -1.041 1.00 0.00 N ATOM 413 CA ALA A 27 17.673 2.540 -2.109 1.00 0.00 C ATOM 414 C ALA A 27 17.949 4.034 -1.969 1.00 0.00 C ATOM 415 O ALA A 27 18.982 4.535 -2.408 1.00 0.00 O ATOM 416 CB ALA A 27 17.047 2.239 -3.463 1.00 0.00 C ATOM 0 H ALA A 27 15.844 2.454 -1.108 1.00 0.00 H new ATOM 0 HA ALA A 27 18.619 2.003 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.714 2.578 -4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.886 1.165 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.092 2.758 -3.546 1.00 0.00 H new ATOM 422 N PHE A 28 17.009 4.737 -1.345 1.00 0.00 N ATOM 423 CA PHE A 28 17.129 6.172 -1.123 1.00 0.00 C ATOM 424 C PHE A 28 17.980 6.456 0.106 1.00 0.00 C ATOM 425 O PHE A 28 18.715 7.442 0.159 1.00 0.00 O ATOM 426 CB PHE A 28 15.737 6.791 -0.961 1.00 0.00 C ATOM 427 CG PHE A 28 15.011 6.986 -2.248 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.063 6.074 -2.627 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.273 8.062 -3.078 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.381 6.208 -3.800 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.588 8.211 -4.269 1.00 0.00 C ATOM 432 CZ PHE A 28 13.638 7.278 -4.632 1.00 0.00 C ATOM 0 H PHE A 28 16.147 4.330 -0.981 1.00 0.00 H new ATOM 0 HA PHE A 28 17.619 6.620 -1.987 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.139 6.152 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.834 7.754 -0.460 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.851 5.232 -1.984 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.018 8.790 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.638 5.475 -4.078 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.795 9.053 -4.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.099 7.385 -5.562 1.00 0.00 H new ATOM 442 N ALA A 29 17.873 5.574 1.084 1.00 0.00 N ATOM 443 CA ALA A 29 18.597 5.706 2.331 1.00 0.00 C ATOM 444 C ALA A 29 19.976 5.060 2.234 1.00 0.00 C ATOM 445 O ALA A 29 20.992 5.744 2.369 1.00 0.00 O ATOM 446 CB ALA A 29 17.792 5.085 3.458 1.00 0.00 C ATOM 0 H ALA A 29 17.280 4.746 1.034 1.00 0.00 H new ATOM 0 HA ALA A 29 18.742 6.766 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.340 5.186 4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.832 5.594 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.626 4.029 3.247 1.00 0.00 H new