USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 15.561 8.896 6.580 1.00 21.21 N ATOM 204 CA TYR A 14 16.299 8.559 7.785 1.00 24.43 C ATOM 205 C TYR A 14 17.377 9.604 8.079 1.00 12.50 C ATOM 206 O TYR A 14 17.538 10.030 9.222 1.00 44.34 O ATOM 207 CB TYR A 14 16.974 7.214 7.504 1.00 14.25 C ATOM 208 CG TYR A 14 18.502 7.270 7.517 1.00 5.20 C ATOM 209 CD1 TYR A 14 19.171 7.626 8.671 1.00 35.10 C ATOM 210 CD2 TYR A 14 19.214 6.965 6.374 1.00 14.02 C ATOM 211 CE1 TYR A 14 20.610 7.679 8.683 1.00 75.42 C ATOM 212 CE2 TYR A 14 20.653 7.018 6.386 1.00 74.21 C ATOM 213 CZ TYR A 14 21.280 7.372 7.540 1.00 55.03 C ATOM 214 OH TYR A 14 22.639 7.422 7.551 1.00 74.22 O ATOM 0 HA TYR A 14 15.631 8.521 8.645 1.00 24.43 H new ATOM 0 HB2 TYR A 14 16.641 6.490 8.247 1.00 14.25 H new ATOM 0 HB3 TYR A 14 16.642 6.849 6.532 1.00 14.25 H new ATOM 0 HD1 TYR A 14 18.615 7.865 9.565 1.00 35.10 H new ATOM 0 HD2 TYR A 14 18.692 6.687 5.471 1.00 14.02 H new ATOM 0 HE1 TYR A 14 21.145 7.956 9.579 1.00 75.42 H new ATOM 0 HE2 TYR A 14 21.222 6.782 5.499 1.00 74.21 H new ATOM 0 HH TYR A 14 22.983 7.177 6.666 1.00 74.22 H new ATOM 224 N LYS A 15 18.086 9.988 7.028 1.00 50.32 N ATOM 225 CA LYS A 15 19.143 10.976 7.159 1.00 44.24 C ATOM 226 C LYS A 15 18.565 12.259 7.759 1.00 3.23 C ATOM 227 O LYS A 15 19.305 13.093 8.279 1.00 14.35 O ATOM 228 CB LYS A 15 19.848 11.188 5.817 1.00 54.31 C ATOM 229 CG LYS A 15 18.834 11.284 4.675 1.00 71.02 C ATOM 230 CD LYS A 15 19.185 12.431 3.725 1.00 71.11 C ATOM 231 CE LYS A 15 18.403 13.697 4.081 1.00 21.24 C ATOM 232 NZ LYS A 15 19.232 14.901 3.848 1.00 73.42 N ATOM 0 H LYS A 15 17.949 9.633 6.082 1.00 50.32 H new ATOM 0 HA LYS A 15 19.912 10.621 7.845 1.00 44.24 H new ATOM 0 HB2 LYS A 15 20.445 12.099 5.856 1.00 54.31 H new ATOM 0 HB3 LYS A 15 20.536 10.364 5.629 1.00 54.31 H new ATOM 0 HG2 LYS A 15 18.812 10.344 4.123 1.00 71.02 H new ATOM 0 HG3 LYS A 15 17.835 11.438 5.083 1.00 71.02 H new ATOM 0 HD2 LYS A 15 20.255 12.634 3.774 1.00 71.11 H new ATOM 0 HD3 LYS A 15 18.963 12.139 2.699 1.00 71.11 H new ATOM 0 HE2 LYS A 15 17.495 13.752 3.480 1.00 21.24 H new ATOM 0 HE3 LYS A 15 18.093 13.658 5.125 1.00 21.24 H new ATOM 0 HZ1 LYS A 15 18.686 15.751 4.095 1.00 73.42 H new ATOM 0 HZ2 LYS A 15 20.086 14.854 4.440 1.00 73.42 H new ATOM 0 HZ3 LYS A 15 19.507 14.945 2.846 1.00 73.42 H new ATOM 245 N SER A 16 17.249 12.377 7.667 1.00 32.34 N ATOM 246 CA SER A 16 16.563 13.544 8.195 1.00 20.13 C ATOM 247 C SER A 16 16.532 13.486 9.724 1.00 62.21 C ATOM 248 O SER A 16 16.906 14.448 10.393 1.00 54.11 O ATOM 249 CB SER A 16 15.141 13.646 7.639 1.00 24.42 C ATOM 250 OG SER A 16 14.681 14.993 7.595 1.00 53.51 O ATOM 0 H SER A 16 16.639 11.683 7.234 1.00 32.34 H new ATOM 0 HA SER A 16 17.111 14.433 7.882 1.00 20.13 H new ATOM 0 HB2 SER A 16 15.112 13.220 6.636 1.00 24.42 H new ATOM 0 HB3 SER A 16 14.467 13.053 8.257 1.00 24.42 H new ATOM 0 HG SER A 16 13.771 15.016 7.233 1.00 53.51 H new ATOM 256 N ALA A 17 16.083 12.347 10.232 1.00 5.50 N ATOM 257 CA ALA A 17 15.999 12.151 11.669 1.00 10.23 C ATOM 258 C ALA A 17 17.406 12.193 12.269 1.00 51.11 C ATOM 259 O ALA A 17 17.564 12.293 13.485 1.00 73.52 O ATOM 260 CB ALA A 17 15.279 10.834 11.963 1.00 32.33 C ATOM 0 H ALA A 17 15.774 11.551 9.674 1.00 5.50 H new ATOM 0 HA ALA A 17 15.420 12.950 12.132 1.00 10.23 H new ATOM 0 HB1 ALA A 17 15.216 10.687 13.041 1.00 32.33 H new ATOM 0 HB2 ALA A 17 14.274 10.867 11.542 1.00 32.33 H new ATOM 0 HB3 ALA A 17 15.833 10.009 11.516 1.00 32.33 H new ATOM 266 N VAL A 18 18.393 12.115 11.388 1.00 15.01 N ATOM 267 CA VAL A 18 19.781 12.143 11.815 1.00 21.33 C ATOM 268 C VAL A 18 20.180 13.583 12.145 1.00 62.53 C ATOM 269 O VAL A 18 21.032 13.814 13.002 1.00 71.25 O ATOM 270 CB VAL A 18 20.671 11.506 10.746 1.00 75.34 C ATOM 271 CG1 VAL A 18 22.106 12.027 10.844 1.00 34.33 C ATOM 272 CG2 VAL A 18 20.634 9.979 10.840 1.00 14.00 C ATOM 0 H VAL A 18 18.258 12.032 10.380 1.00 15.01 H new ATOM 0 HA VAL A 18 19.913 11.553 12.722 1.00 21.33 H new ATOM 0 HB VAL A 18 20.278 11.791 9.770 1.00 75.34 H new ATOM 0 HG11 VAL A 18 22.717 11.558 10.073 1.00 34.33 H new ATOM 0 HG12 VAL A 18 22.111 13.108 10.703 1.00 34.33 H new ATOM 0 HG13 VAL A 18 22.514 11.787 11.826 1.00 34.33 H new ATOM 0 HG21 VAL A 18 21.275 9.551 10.069 1.00 14.00 H new ATOM 0 HG22 VAL A 18 20.989 9.666 11.822 1.00 14.00 H new ATOM 0 HG23 VAL A 18 19.611 9.630 10.696 1.00 14.00 H new ATOM 282 N GLY A 19 19.546 14.513 11.447 1.00 52.02 N ATOM 283 CA GLY A 19 19.824 15.924 11.654 1.00 10.04 C ATOM 284 C GLY A 19 19.630 16.311 13.122 1.00 23.00 C ATOM 285 O GLY A 19 20.554 16.810 13.763 1.00 14.41 O ATOM 0 H GLY A 19 18.840 14.317 10.737 1.00 52.02 H new ATOM 0 HA2 GLY A 19 20.846 16.146 11.348 1.00 10.04 H new ATOM 0 HA3 GLY A 19 19.166 16.524 11.026 1.00 10.04 H new ATOM 289 N PRO A 20 18.392 16.059 13.624 1.00 12.12 N ATOM 290 CA PRO A 20 18.065 16.376 15.004 1.00 21.51 C ATOM 291 C PRO A 20 18.697 15.365 15.963 1.00 24.30 C ATOM 292 O PRO A 20 18.936 15.675 17.129 1.00 35.22 O ATOM 293 CB PRO A 20 16.546 16.376 15.059 1.00 42.33 C ATOM 294 CG PRO A 20 16.085 15.608 13.831 1.00 54.54 C ATOM 295 CD PRO A 20 17.274 15.469 12.894 1.00 33.53 C ATOM 0 HA PRO A 20 18.462 17.341 15.319 1.00 21.51 H new ATOM 0 HB2 PRO A 20 16.188 15.902 15.973 1.00 42.33 H new ATOM 0 HB3 PRO A 20 16.155 17.393 15.053 1.00 42.33 H new ATOM 0 HG2 PRO A 20 15.706 14.626 14.115 1.00 54.54 H new ATOM 0 HG3 PRO A 20 15.269 16.134 13.336 1.00 54.54 H new ATOM 0 HD2 PRO A 20 17.467 14.424 12.651 1.00 33.53 H new ATOM 0 HD3 PRO A 20 17.098 15.988 11.952 1.00 33.53 H new ATOM 303 N ALA A 21 18.951 14.176 15.436 1.00 64.02 N ATOM 304 CA ALA A 21 19.552 13.118 16.230 1.00 35.32 C ATOM 305 C ALA A 21 20.844 13.633 16.865 1.00 4.44 C ATOM 306 O ALA A 21 21.276 13.128 17.901 1.00 41.34 O ATOM 307 CB ALA A 21 19.784 11.888 15.350 1.00 24.02 C ATOM 0 H ALA A 21 18.751 13.922 14.468 1.00 64.02 H new ATOM 0 HA ALA A 21 18.885 12.819 17.038 1.00 35.32 H new ATOM 0 HB1 ALA A 21 20.235 11.094 15.946 1.00 24.02 H new ATOM 0 HB2 ALA A 21 18.831 11.543 14.948 1.00 24.02 H new ATOM 0 HB3 ALA A 21 20.451 12.149 14.529 1.00 24.02 H new ATOM 313 N ASP A 22 21.426 14.633 16.219 1.00 61.33 N ATOM 314 CA ASP A 22 22.661 15.222 16.707 1.00 11.44 C ATOM 315 C ASP A 22 22.367 16.042 17.966 1.00 72.24 C ATOM 316 O ASP A 22 23.204 16.132 18.862 1.00 22.41 O ATOM 317 CB ASP A 22 23.274 16.160 15.665 1.00 32.13 C ATOM 318 CG ASP A 22 24.799 16.099 15.558 1.00 12.32 C ATOM 319 OD1 ASP A 22 25.469 15.430 16.359 1.00 41.34 O ATOM 320 OD2 ASP A 22 25.305 16.786 14.590 1.00 21.24 O ATOM 0 H ASP A 22 21.065 15.050 15.361 1.00 61.33 H new ATOM 0 HA ASP A 22 23.360 14.413 16.919 1.00 11.44 H new ATOM 0 HB2 ASP A 22 22.847 15.925 14.690 1.00 32.13 H new ATOM 0 HB3 ASP A 22 22.982 17.183 15.903 1.00 32.13 H new ATOM 326 N TRP A 23 21.174 16.619 17.992 1.00 64.30 N ATOM 327 CA TRP A 23 20.759 17.428 19.125 1.00 23.44 C ATOM 328 C TRP A 23 20.478 16.488 20.299 1.00 33.33 C ATOM 329 O TRP A 23 21.001 16.683 21.395 1.00 25.00 O ATOM 330 CB TRP A 23 19.561 18.306 18.762 1.00 14.12 C ATOM 331 CG TRP A 23 18.205 17.643 19.011 1.00 34.34 C ATOM 332 CD1 TRP A 23 17.277 17.296 18.108 1.00 23.13 C ATOM 333 CD2 TRP A 23 17.658 17.258 20.290 1.00 31.34 C ATOM 334 NE1 TRP A 23 16.177 16.718 18.709 1.00 4.00 N ATOM 335 CE2 TRP A 23 16.416 16.694 20.078 1.00 23.01 C ATOM 336 CE3 TRP A 23 18.195 17.382 21.584 1.00 72.41 C ATOM 337 CZ2 TRP A 23 15.607 16.210 21.113 1.00 62.31 C ATOM 338 CZ3 TRP A 23 17.374 16.893 22.607 1.00 33.12 C ATOM 339 CH2 TRP A 23 16.122 16.323 22.410 1.00 35.21 C ATOM 0 H TRP A 23 20.482 16.542 17.247 1.00 64.30 H new ATOM 0 HA TRP A 23 21.549 18.120 19.415 1.00 23.44 H new ATOM 0 HB2 TRP A 23 19.613 19.230 19.338 1.00 14.12 H new ATOM 0 HB3 TRP A 23 19.631 18.582 17.710 1.00 14.12 H new ATOM 0 HD1 TRP A 23 17.377 17.449 17.044 1.00 23.13 H new ATOM 0 HE1 TRP A 23 15.342 16.372 18.236 1.00 4.00 H new ATOM 0 HE3 TRP A 23 19.164 17.820 21.773 1.00 72.41 H new ATOM 0 HZ2 TRP A 23 14.638 15.773 20.921 1.00 62.31 H new ATOM 0 HZ3 TRP A 23 17.739 16.964 23.621 1.00 33.12 H new ATOM 0 HH2 TRP A 23 15.549 15.969 23.254 1.00 35.21 H new ATOM 350 N VAL A 24 19.651 15.488 20.030 1.00 22.22 N ATOM 351 CA VAL A 24 19.294 14.517 21.051 1.00 73.05 C ATOM 352 C VAL A 24 20.567 13.874 21.604 1.00 35.45 C ATOM 353 O VAL A 24 20.781 13.857 22.816 1.00 63.55 O ATOM 354 CB VAL A 24 18.308 13.496 20.479 1.00 52.00 C ATOM 355 CG1 VAL A 24 18.957 12.116 20.356 1.00 1.22 C ATOM 356 CG2 VAL A 24 17.035 13.430 21.325 1.00 32.12 C ATOM 0 H VAL A 24 19.218 15.329 19.120 1.00 22.22 H new ATOM 0 HA VAL A 24 18.789 15.006 21.884 1.00 73.05 H new ATOM 0 HB VAL A 24 18.028 13.825 19.478 1.00 52.00 H new ATOM 0 HG11 VAL A 24 18.235 11.409 19.947 1.00 1.22 H new ATOM 0 HG12 VAL A 24 19.820 12.178 19.693 1.00 1.22 H new ATOM 0 HG13 VAL A 24 19.279 11.776 21.340 1.00 1.22 H new ATOM 0 HG21 VAL A 24 16.351 12.697 20.897 1.00 32.12 H new ATOM 0 HG22 VAL A 24 17.290 13.137 22.343 1.00 32.12 H new ATOM 0 HG23 VAL A 24 16.556 14.409 21.338 1.00 32.12 H new ATOM 366 N ILE A 25 21.377 13.360 20.691 1.00 5.12 N ATOM 367 CA ILE A 25 22.623 12.717 21.073 1.00 3.32 C ATOM 368 C ILE A 25 23.510 13.727 21.804 1.00 43.41 C ATOM 369 O ILE A 25 24.243 13.365 22.723 1.00 33.12 O ATOM 370 CB ILE A 25 23.293 12.080 19.854 1.00 31.43 C ATOM 371 CG1 ILE A 25 24.001 10.778 20.236 1.00 43.20 C ATOM 372 CG2 ILE A 25 24.239 13.068 19.169 1.00 22.40 C ATOM 373 CD1 ILE A 25 23.044 9.588 20.151 1.00 61.42 C ATOM 0 H ILE A 25 21.195 13.376 19.687 1.00 5.12 H new ATOM 0 HA ILE A 25 22.432 11.899 21.767 1.00 3.32 H new ATOM 0 HB ILE A 25 22.517 11.825 19.132 1.00 31.43 H new ATOM 0 HG12 ILE A 25 24.851 10.614 19.573 1.00 43.20 H new ATOM 0 HG13 ILE A 25 24.397 10.859 21.248 1.00 43.20 H new ATOM 0 HG21 ILE A 25 24.702 12.590 18.306 1.00 22.40 H new ATOM 0 HG22 ILE A 25 23.677 13.942 18.841 1.00 22.40 H new ATOM 0 HG23 ILE A 25 25.013 13.377 19.871 1.00 22.40 H new ATOM 0 HD11 ILE A 25 23.572 8.676 20.427 1.00 61.42 H new ATOM 0 HD12 ILE A 25 22.208 9.744 20.833 1.00 61.42 H new ATOM 0 HD13 ILE A 25 22.668 9.495 19.132 1.00 61.42 H new ATOM 385 N SER A 26 23.415 14.975 21.368 1.00 60.25 N ATOM 386 CA SER A 26 24.200 16.040 21.969 1.00 74.14 C ATOM 387 C SER A 26 23.753 16.267 23.414 1.00 21.23 C ATOM 388 O SER A 26 24.584 16.418 24.308 1.00 4.02 O ATOM 389 CB SER A 26 24.076 17.336 21.165 1.00 34.02 C ATOM 390 OG SER A 26 24.493 18.472 21.917 1.00 15.33 O ATOM 0 H SER A 26 22.806 15.272 20.606 1.00 60.25 H new ATOM 0 HA SER A 26 25.248 15.739 21.962 1.00 74.14 H new ATOM 0 HB2 SER A 26 24.678 17.260 20.259 1.00 34.02 H new ATOM 0 HB3 SER A 26 23.041 17.470 20.850 1.00 34.02 H new ATOM 0 HG SER A 26 24.400 19.279 21.369 1.00 15.33 H new ATOM 396 N ALA A 27 22.441 16.283 23.599 1.00 2.40 N ATOM 397 CA ALA A 27 21.874 16.489 24.921 1.00 41.31 C ATOM 398 C ALA A 27 22.128 15.248 25.779 1.00 2.51 C ATOM 399 O ALA A 27 22.259 15.348 26.998 1.00 12.51 O ATOM 400 CB ALA A 27 20.385 16.814 24.793 1.00 55.45 C ATOM 0 H ALA A 27 21.754 16.157 22.855 1.00 2.40 H new ATOM 0 HA ALA A 27 22.351 17.335 25.415 1.00 41.31 H new ATOM 0 HB1 ALA A 27 19.960 16.968 25.785 1.00 55.45 H new ATOM 0 HB2 ALA A 27 20.260 17.720 24.199 1.00 55.45 H new ATOM 0 HB3 ALA A 27 19.873 15.986 24.304 1.00 55.45 H new ATOM 406 N VAL A 28 22.191 14.107 25.109 1.00 51.32 N ATOM 407 CA VAL A 28 22.427 12.848 25.795 1.00 41.42 C ATOM 408 C VAL A 28 23.802 12.888 26.465 1.00 12.13 C ATOM 409 O VAL A 28 23.924 12.603 27.656 1.00 43.05 O ATOM 410 CB VAL A 28 22.273 11.682 24.816 1.00 15.34 C ATOM 411 CG1 VAL A 28 22.625 10.353 25.487 1.00 12.25 C ATOM 412 CG2 VAL A 28 20.860 11.643 24.229 1.00 23.22 C ATOM 0 H VAL A 28 22.083 14.028 24.098 1.00 51.32 H new ATOM 0 HA VAL A 28 21.686 12.696 26.580 1.00 41.42 H new ATOM 0 HB VAL A 28 22.973 11.838 23.995 1.00 15.34 H new ATOM 0 HG11 VAL A 28 22.507 9.541 24.770 1.00 12.25 H new ATOM 0 HG12 VAL A 28 23.658 10.383 25.835 1.00 12.25 H new ATOM 0 HG13 VAL A 28 21.961 10.187 26.335 1.00 12.25 H new ATOM 0 HG21 VAL A 28 20.777 10.805 23.536 1.00 23.22 H new ATOM 0 HG22 VAL A 28 20.135 11.522 25.034 1.00 23.22 H new ATOM 0 HG23 VAL A 28 20.661 12.574 23.698 1.00 23.22 H new