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+ -169:sc=-0.00662 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.636 -1.482 -1.103 1.00 0.00 N ATOM 272 CA VAL A 17 2.318 -0.207 -1.279 1.00 0.00 C ATOM 273 C VAL A 17 3.470 -0.085 -0.304 1.00 0.00 C ATOM 274 O VAL A 17 4.438 0.623 -0.548 1.00 0.00 O ATOM 275 CB VAL A 17 1.344 0.978 -1.108 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.141 1.360 0.353 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.787 2.173 -1.936 1.00 0.00 C ATOM 0 HA VAL A 17 2.711 -0.176 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 17 0.374 0.647 -1.480 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.447 2.198 0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.733 0.509 0.898 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.097 1.646 0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.083 2.993 -1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.780 2.489 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.816 1.895 -2.990 1.00 0.00 H new ATOM 287 N ALA A 18 3.359 -0.801 0.796 1.00 0.00 N ATOM 288 CA ALA A 18 4.450 -0.893 1.760 1.00 0.00 C ATOM 289 C ALA A 18 5.697 -1.480 1.100 1.00 0.00 C ATOM 290 O ALA A 18 6.825 -1.161 1.473 1.00 0.00 O ATOM 291 CB ALA A 18 4.039 -1.734 2.958 1.00 0.00 C ATOM 0 H ALA A 18 2.525 -1.331 1.050 1.00 0.00 H new ATOM 0 HA ALA A 18 4.683 0.113 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.867 -1.790 3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.177 -1.278 3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.778 -2.739 2.625 1.00 0.00 H new ATOM 297 N SER A 19 5.484 -2.300 0.080 1.00 0.00 N ATOM 298 CA SER A 19 6.576 -2.917 -0.649 1.00 0.00 C ATOM 299 C SER A 19 6.924 -2.048 -1.844 1.00 0.00 C ATOM 300 O SER A 19 7.742 -2.408 -2.687 1.00 0.00 O ATOM 301 CB SER A 19 6.164 -4.304 -1.119 1.00 0.00 C ATOM 302 OG SER A 19 5.651 -5.074 -0.040 1.00 0.00 O ATOM 0 H SER A 19 4.556 -2.553 -0.261 1.00 0.00 H new ATOM 0 HA SER A 19 7.446 -3.011 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.409 -4.218 -1.901 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.022 -4.813 -1.559 1.00 0.00 H new ATOM 0 HG SER A 19 5.391 -5.961 -0.366 1.00 0.00 H new ATOM 308 N LYS A 20 6.281 -0.896 -1.905 1.00 0.00 N ATOM 309 CA LYS A 20 6.501 0.050 -2.967 1.00 0.00 C ATOM 310 C LYS A 20 7.190 1.273 -2.398 1.00 0.00 C ATOM 311 O LYS A 20 7.354 2.291 -3.073 1.00 0.00 O ATOM 312 CB LYS A 20 5.176 0.439 -3.629 1.00 0.00 C ATOM 313 CG LYS A 20 4.738 -0.484 -4.766 1.00 0.00 C ATOM 314 CD LYS A 20 4.721 -1.949 -4.352 1.00 0.00 C ATOM 315 CE LYS A 20 4.224 -2.854 -5.468 1.00 0.00 C ATOM 316 NZ LYS A 20 2.791 -2.621 -5.786 1.00 0.00 N ATOM 0 H LYS A 20 5.592 -0.596 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 20 7.133 -0.403 -3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.395 0.453 -2.869 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.262 1.454 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.743 -0.193 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.412 -0.357 -5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.726 -2.254 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.083 -2.070 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.824 -2.688 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.365 -3.895 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.447 -3.376 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.236 -2.621 -4.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.686 -1.702 -6.261 1.00 0.00 H new ATOM 330 N VAL A 21 7.587 1.155 -1.135 1.00 0.00 N ATOM 331 CA VAL A 21 8.186 2.260 -0.409 1.00 0.00 C ATOM 332 C VAL A 21 9.394 1.780 0.390 1.00 0.00 C ATOM 333 O VAL A 21 10.423 2.442 0.443 1.00 0.00 O ATOM 334 CB VAL A 21 7.164 2.938 0.545 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.871 3.256 -0.179 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.874 2.079 1.768 1.00 0.00 C ATOM 0 H VAL A 21 7.502 0.295 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 21 8.507 2.998 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 21 7.618 3.869 0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.174 3.730 0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.076 3.933 -1.009 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.432 2.335 -0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.155 2.589 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.461 1.121 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.798 1.910 2.322 1.00 0.00 H new ATOM 346 N ALA A 22 9.274 0.606 0.983 1.00 0.00 N ATOM 347 CA ALA A 22 10.340 0.056 1.799 1.00 0.00 C ATOM 348 C ALA A 22 11.580 -0.273 0.965 1.00 0.00 C ATOM 349 O ALA A 22 12.684 0.137 1.326 1.00 0.00 O ATOM 350 CB ALA A 22 9.833 -1.167 2.534 1.00 0.00 C ATOM 0 H ALA A 22 8.446 0.014 0.914 1.00 0.00 H new ATOM 0 HA ALA A 22 10.643 0.809 2.527 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.633 -1.581 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.995 -0.887 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.505 -1.915 1.812 1.00 0.00 H new ATOM 356 N PRO A 23 11.439 -0.987 -0.174 1.00 0.00 N ATOM 357 CA PRO A 23 12.584 -1.351 -0.993 1.00 0.00 C ATOM 358 C PRO A 23 13.145 -0.146 -1.728 1.00 0.00 C ATOM 359 O PRO A 23 14.303 -0.141 -2.141 1.00 0.00 O ATOM 360 CB PRO A 23 12.036 -2.376 -1.993 1.00 0.00 C ATOM 361 CG PRO A 23 10.648 -2.679 -1.543 1.00 0.00 C ATOM 362 CD PRO A 23 10.193 -1.487 -0.762 1.00 0.00 C ATOM 0 HA PRO A 23 13.401 -1.746 -0.389 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.040 -1.975 -3.006 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.649 -3.277 -2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.993 -2.859 -2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.626 -3.579 -0.928 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.720 -0.741 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.466 -1.759 0.003 1.00 0.00 H new ATOM 370 N VAL A 24 12.320 0.883 -1.885 1.00 0.00 N ATOM 371 CA VAL A 24 12.767 2.086 -2.568 1.00 0.00 C ATOM 372 C VAL A 24 13.613 2.937 -1.627 1.00 0.00 C ATOM 373 O VAL A 24 14.672 3.418 -2.006 1.00 0.00 O ATOM 374 CB VAL A 24 11.605 2.914 -3.174 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.633 1.994 -3.879 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.885 3.768 -2.147 1.00 0.00 C ATOM 0 H VAL A 24 11.355 0.908 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 24 13.377 1.765 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 24 12.044 3.606 -3.893 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.818 2.581 -4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.150 1.461 -4.677 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.229 1.276 -3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.083 4.323 -2.633 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.465 3.128 -1.372 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.590 4.468 -1.697 1.00 0.00 H new ATOM 386 N VAL A 25 13.169 3.075 -0.380 1.00 0.00 N ATOM 387 CA VAL A 25 13.927 3.810 0.628 1.00 0.00 C ATOM 388 C VAL A 25 15.186 3.059 0.974 1.00 0.00 C ATOM 389 O VAL A 25 16.186 3.629 1.389 1.00 0.00 O ATOM 390 CB VAL A 25 13.087 4.039 1.895 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.899 4.743 2.972 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.863 4.855 1.543 1.00 0.00 C ATOM 0 H VAL A 25 12.288 2.687 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 25 14.189 4.783 0.213 1.00 0.00 H new ATOM 0 HB VAL A 25 12.780 3.071 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.279 4.892 3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.763 4.133 3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.237 5.710 2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.265 5.019 2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.172 5.816 1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.268 4.319 0.804 1.00 0.00 H new ATOM 402 N ALA A 26 15.141 1.776 0.741 1.00 0.00 N ATOM 403 CA ALA A 26 16.298 0.934 0.904 1.00 0.00 C ATOM 404 C ALA A 26 17.315 1.220 -0.192 1.00 0.00 C ATOM 405 O ALA A 26 18.420 0.688 -0.193 1.00 0.00 O ATOM 406 CB ALA A 26 15.835 -0.494 0.896 1.00 0.00 C ATOM 0 H ALA A 26 14.303 1.283 0.433 1.00 0.00 H new ATOM 0 HA ALA A 26 16.799 1.136 1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.693 -1.155 1.018 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.134 -0.654 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.341 -0.711 -0.051 1.00 0.00 H new ATOM 412 N ALA A 27 16.914 2.080 -1.122 1.00 0.00 N ATOM 413 CA ALA A 27 17.793 2.561 -2.171 1.00 0.00 C ATOM 414 C ALA A 27 18.064 4.056 -1.994 1.00 0.00 C ATOM 415 O ALA A 27 19.091 4.572 -2.439 1.00 0.00 O ATOM 416 CB ALA A 27 17.171 2.286 -3.533 1.00 0.00 C ATOM 0 H ALA A 27 15.969 2.461 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 27 18.744 2.033 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.836 2.649 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.020 1.213 -3.654 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.211 2.798 -3.605 1.00 0.00 H new ATOM 422 N PHE A 28 17.136 4.743 -1.334 1.00 0.00 N ATOM 423 CA PHE A 28 17.251 6.177 -1.101 1.00 0.00 C ATOM 424 C PHE A 28 18.071 6.461 0.145 1.00 0.00 C ATOM 425 O PHE A 28 18.763 7.477 0.235 1.00 0.00 O ATOM 426 CB PHE A 28 15.863 6.796 -0.959 1.00 0.00 C ATOM 427 CG PHE A 28 15.165 7.005 -2.254 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.213 6.108 -2.649 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.458 8.082 -3.073 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.551 6.253 -3.829 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.794 8.245 -4.274 1.00 0.00 C ATOM 432 CZ PHE A 28 13.834 7.324 -4.653 1.00 0.00 C ATOM 0 H PHE A 28 16.290 4.324 -0.949 1.00 0.00 H new ATOM 0 HA PHE A 28 17.760 6.621 -1.957 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.251 6.153 -0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.953 7.754 -0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.981 5.267 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.209 8.798 -2.772 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.804 5.530 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.023 9.086 -4.912 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.308 7.442 -5.589 1.00 0.00 H new ATOM 442 N ALA A 29 17.977 5.561 1.103 1.00 0.00 N ATOM 443 CA ALA A 29 18.689 5.694 2.356 1.00 0.00 C ATOM 444 C ALA A 29 19.991 4.907 2.315 1.00 0.00 C ATOM 445 O ALA A 29 21.068 5.457 2.546 1.00 0.00 O ATOM 446 CB ALA A 29 17.806 5.216 3.495 1.00 0.00 C ATOM 0 H ALA A 29 17.406 4.719 1.034 1.00 0.00 H new ATOM 0 HA ALA A 29 18.937 6.743 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.343 5.316 4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.898 5.818 3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.543 4.170 3.337 1.00 0.00 H new