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 16.208 10.080 7.097 1.00 1.14 N ATOM 204 CA TYR A 14 16.774 9.481 8.294 1.00 22.11 C ATOM 205 C TYR A 14 18.027 10.235 8.745 1.00 61.23 C ATOM 206 O TYR A 14 18.164 10.571 9.920 1.00 43.53 O ATOM 207 CB TYR A 14 17.164 8.053 7.907 1.00 43.23 C ATOM 208 CG TYR A 14 18.656 7.751 8.066 1.00 74.34 C ATOM 209 CD1 TYR A 14 19.252 7.851 9.306 1.00 13.44 C ATOM 210 CD2 TYR A 14 19.405 7.377 6.968 1.00 12.25 C ATOM 211 CE1 TYR A 14 20.655 7.567 9.456 1.00 23.31 C ATOM 212 CE2 TYR A 14 20.808 7.093 7.118 1.00 24.51 C ATOM 213 CZ TYR A 14 21.364 7.201 8.355 1.00 44.34 C ATOM 214 OH TYR A 14 22.690 6.932 8.496 1.00 40.41 O ATOM 0 HA TYR A 14 16.056 9.511 9.114 1.00 22.11 H new ATOM 0 HB2 TYR A 14 16.595 7.353 8.519 1.00 43.23 H new ATOM 0 HB3 TYR A 14 16.876 7.877 6.870 1.00 43.23 H new ATOM 0 HD1 TYR A 14 18.666 8.143 10.165 1.00 13.44 H new ATOM 0 HD2 TYR A 14 18.938 7.298 5.997 1.00 12.25 H new ATOM 0 HE1 TYR A 14 21.134 7.643 10.421 1.00 23.31 H new ATOM 0 HE2 TYR A 14 21.406 6.801 6.268 1.00 24.51 H new ATOM 0 HH TYR A 14 23.067 6.683 7.627 1.00 40.41 H new ATOM 224 N LYS A 15 18.909 10.478 7.787 1.00 64.45 N ATOM 225 CA LYS A 15 20.146 11.185 8.070 1.00 3.40 C ATOM 226 C LYS A 15 19.824 12.626 8.473 1.00 32.43 C ATOM 227 O LYS A 15 20.668 13.319 9.039 1.00 55.54 O ATOM 228 CB LYS A 15 21.108 11.079 6.885 1.00 40.42 C ATOM 229 CG LYS A 15 21.052 12.339 6.019 1.00 51.53 C ATOM 230 CD LYS A 15 19.706 12.452 5.300 1.00 33.44 C ATOM 231 CE LYS A 15 19.521 13.845 4.697 1.00 14.31 C ATOM 232 NZ LYS A 15 19.144 13.746 3.269 1.00 12.22 N ATOM 0 H LYS A 15 18.791 10.198 6.813 1.00 64.45 H new ATOM 0 HA LYS A 15 20.663 10.725 8.912 1.00 3.40 H new ATOM 0 HB2 LYS A 15 22.124 10.929 7.249 1.00 40.42 H new ATOM 0 HB3 LYS A 15 20.853 10.207 6.282 1.00 40.42 H new ATOM 0 HG2 LYS A 15 21.211 13.220 6.642 1.00 51.53 H new ATOM 0 HG3 LYS A 15 21.859 12.317 5.286 1.00 51.53 H new ATOM 0 HD2 LYS A 15 19.646 11.700 4.513 1.00 33.44 H new ATOM 0 HD3 LYS A 15 18.897 12.245 6.001 1.00 33.44 H new ATOM 0 HE2 LYS A 15 18.750 14.386 5.246 1.00 14.31 H new ATOM 0 HE3 LYS A 15 20.444 14.416 4.797 1.00 14.31 H new ATOM 0 HZ1 LYS A 15 19.022 14.701 2.875 1.00 12.22 H new ATOM 0 HZ2 LYS A 15 19.893 13.248 2.746 1.00 12.22 H new ATOM 0 HZ3 LYS A 15 18.252 13.219 3.181 1.00 12.22 H new ATOM 245 N SER A 16 18.601 13.032 8.167 1.00 54.31 N ATOM 246 CA SER A 16 18.156 14.377 8.490 1.00 2.44 C ATOM 247 C SER A 16 17.909 14.499 9.995 1.00 5.25 C ATOM 248 O SER A 16 18.284 15.496 10.611 1.00 40.11 O ATOM 249 CB SER A 16 16.889 14.740 7.714 1.00 40.43 C ATOM 250 OG SER A 16 16.037 15.607 8.458 1.00 75.41 O ATOM 0 H SER A 16 17.904 12.453 7.699 1.00 54.31 H new ATOM 0 HA SER A 16 18.940 15.075 8.199 1.00 2.44 H new ATOM 0 HB2 SER A 16 17.164 15.220 6.775 1.00 40.43 H new ATOM 0 HB3 SER A 16 16.347 13.830 7.459 1.00 40.43 H new ATOM 0 HG SER A 16 15.240 15.817 7.928 1.00 75.41 H new ATOM 256 N ALA A 17 17.281 13.470 10.545 1.00 53.42 N ATOM 257 CA ALA A 17 16.980 13.450 11.966 1.00 34.51 C ATOM 258 C ALA A 17 18.247 13.095 12.746 1.00 10.24 C ATOM 259 O ALA A 17 18.299 13.267 13.963 1.00 23.43 O ATOM 260 CB ALA A 17 15.837 12.467 12.232 1.00 64.23 C ATOM 0 H ALA A 17 16.972 12.644 10.032 1.00 53.42 H new ATOM 0 HA ALA A 17 16.650 14.433 12.302 1.00 34.51 H new ATOM 0 HB1 ALA A 17 15.611 12.452 13.298 1.00 64.23 H new ATOM 0 HB2 ALA A 17 14.952 12.780 11.678 1.00 64.23 H new ATOM 0 HB3 ALA A 17 16.133 11.469 11.910 1.00 64.23 H new ATOM 266 N VAL A 18 19.237 12.607 12.014 1.00 5.50 N ATOM 267 CA VAL A 18 20.501 12.227 12.622 1.00 2.52 C ATOM 268 C VAL A 18 21.323 13.486 12.908 1.00 24.31 C ATOM 269 O VAL A 18 22.099 13.521 13.862 1.00 14.54 O ATOM 270 CB VAL A 18 21.233 11.226 11.726 1.00 31.14 C ATOM 271 CG1 VAL A 18 22.741 11.261 11.983 1.00 72.14 C ATOM 272 CG2 VAL A 18 20.677 9.813 11.916 1.00 40.13 C ATOM 0 H VAL A 18 19.190 12.466 11.005 1.00 5.50 H new ATOM 0 HA VAL A 18 20.331 11.726 13.575 1.00 2.52 H new ATOM 0 HB VAL A 18 21.063 11.517 10.689 1.00 31.14 H new ATOM 0 HG11 VAL A 18 23.238 10.540 11.333 1.00 72.14 H new ATOM 0 HG12 VAL A 18 23.123 12.261 11.775 1.00 72.14 H new ATOM 0 HG13 VAL A 18 22.939 11.007 13.024 1.00 72.14 H new ATOM 0 HG21 VAL A 18 21.214 9.120 11.268 1.00 40.13 H new ATOM 0 HG22 VAL A 18 20.803 9.509 12.955 1.00 40.13 H new ATOM 0 HG23 VAL A 18 19.617 9.801 11.660 1.00 40.13 H new ATOM 282 N GLY A 19 21.126 14.487 12.064 1.00 42.35 N ATOM 283 CA GLY A 19 21.840 15.744 12.213 1.00 13.24 C ATOM 284 C GLY A 19 21.637 16.326 13.614 1.00 63.00 C ATOM 285 O GLY A 19 22.604 16.563 14.337 1.00 34.02 O ATOM 0 H GLY A 19 20.482 14.454 11.274 1.00 42.35 H new ATOM 0 HA2 GLY A 19 22.903 15.587 12.031 1.00 13.24 H new ATOM 0 HA3 GLY A 19 21.491 16.456 11.465 1.00 13.24 H new ATOM 289 N PRO A 20 20.341 16.545 13.964 1.00 64.04 N ATOM 290 CA PRO A 20 20.000 17.094 15.265 1.00 51.54 C ATOM 291 C PRO A 20 20.154 16.040 16.363 1.00 43.42 C ATOM 292 O PRO A 20 20.372 16.377 17.526 1.00 41.45 O ATOM 293 CB PRO A 20 18.572 17.595 15.118 1.00 61.31 C ATOM 294 CG PRO A 20 18.009 16.893 13.893 1.00 55.33 C ATOM 295 CD PRO A 20 19.171 16.276 13.133 1.00 43.32 C ATOM 0 HA PRO A 20 20.664 17.904 15.567 1.00 51.54 H new ATOM 0 HB2 PRO A 20 17.983 17.364 16.006 1.00 61.31 H new ATOM 0 HB3 PRO A 20 18.549 18.678 14.993 1.00 61.31 H new ATOM 0 HG2 PRO A 20 17.295 16.124 14.188 1.00 55.33 H new ATOM 0 HG3 PRO A 20 17.472 17.600 13.261 1.00 55.33 H new ATOM 0 HD2 PRO A 20 19.026 15.205 12.988 1.00 43.32 H new ATOM 0 HD3 PRO A 20 19.277 16.720 12.143 1.00 43.32 H new ATOM 303 N ALA A 21 20.035 14.785 15.955 1.00 44.40 N ATOM 304 CA ALA A 21 20.159 13.680 16.890 1.00 62.23 C ATOM 305 C ALA A 21 21.476 13.812 17.657 1.00 21.34 C ATOM 306 O ALA A 21 21.604 13.302 18.770 1.00 41.24 O ATOM 307 CB ALA A 21 20.057 12.355 16.131 1.00 40.44 C ATOM 0 H ALA A 21 19.854 14.509 14.990 1.00 44.40 H new ATOM 0 HA ALA A 21 19.349 13.702 17.619 1.00 62.23 H new ATOM 0 HB1 ALA A 21 20.150 11.526 16.832 1.00 40.44 H new ATOM 0 HB2 ALA A 21 19.092 12.298 15.627 1.00 40.44 H new ATOM 0 HB3 ALA A 21 20.856 12.297 15.392 1.00 40.44 H new ATOM 313 N ASP A 22 22.422 14.498 17.033 1.00 12.21 N ATOM 314 CA ASP A 22 23.724 14.704 17.644 1.00 63.43 C ATOM 315 C ASP A 22 23.587 15.684 18.810 1.00 30.34 C ATOM 316 O ASP A 22 24.289 15.563 19.813 1.00 22.01 O ATOM 317 CB ASP A 22 24.715 15.298 16.641 1.00 40.11 C ATOM 318 CG ASP A 22 26.142 14.757 16.744 1.00 45.21 C ATOM 319 OD1 ASP A 22 26.840 14.982 17.744 1.00 0.01 O ATOM 320 OD2 ASP A 22 26.539 14.069 15.728 1.00 63.24 O ATOM 0 H ASP A 22 22.313 14.918 16.110 1.00 12.21 H new ATOM 0 HA ASP A 22 24.092 13.737 17.986 1.00 63.43 H new ATOM 0 HB2 ASP A 22 24.344 15.112 15.633 1.00 40.11 H new ATOM 0 HB3 ASP A 22 24.742 16.379 16.776 1.00 40.11 H new ATOM 326 N TRP A 23 22.678 16.632 18.641 1.00 53.32 N ATOM 327 CA TRP A 23 22.439 17.633 19.667 1.00 23.44 C ATOM 328 C TRP A 23 21.713 16.953 20.830 1.00 55.42 C ATOM 329 O TRP A 23 22.131 17.069 21.981 1.00 54.52 O ATOM 330 CB TRP A 23 21.672 18.829 19.100 1.00 63.52 C ATOM 331 CG TRP A 23 20.151 18.676 19.156 1.00 30.41 C ATOM 332 CD1 TRP A 23 19.293 18.579 18.131 1.00 10.22 C ATOM 333 CD2 TRP A 23 19.337 18.605 20.346 1.00 63.20 C ATOM 334 NE1 TRP A 23 17.991 18.452 18.572 1.00 42.14 N ATOM 335 CE2 TRP A 23 18.019 18.468 19.961 1.00 2.02 C ATOM 336 CE3 TRP A 23 19.703 18.654 21.703 1.00 42.44 C ATOM 337 CZ2 TRP A 23 16.961 18.370 20.872 1.00 32.14 C ATOM 338 CZ3 TRP A 23 18.634 18.555 22.601 1.00 52.12 C ATOM 339 CH2 TRP A 23 17.301 18.417 22.230 1.00 45.25 C ATOM 0 H TRP A 23 22.097 16.729 17.808 1.00 53.32 H new ATOM 0 HA TRP A 23 23.381 18.041 20.035 1.00 23.44 H new ATOM 0 HB2 TRP A 23 21.957 19.725 19.651 1.00 63.52 H new ATOM 0 HB3 TRP A 23 21.974 18.983 18.064 1.00 63.52 H new ATOM 0 HD1 TRP A 23 19.584 18.598 17.091 1.00 10.22 H new ATOM 0 HE1 TRP A 23 17.161 18.363 17.986 1.00 42.14 H new ATOM 0 HE3 TRP A 23 20.728 18.760 22.027 1.00 42.44 H new ATOM 0 HZ2 TRP A 23 15.937 18.264 20.545 1.00 32.14 H new ATOM 0 HZ3 TRP A 23 18.860 18.588 23.656 1.00 52.12 H new ATOM 0 HH2 TRP A 23 16.532 18.346 22.985 1.00 45.25 H new ATOM 350 N VAL A 24 20.637 16.259 20.489 1.00 51.14 N ATOM 351 CA VAL A 24 19.848 15.561 21.489 1.00 0.25 C ATOM 352 C VAL A 24 20.748 14.591 22.257 1.00 65.13 C ATOM 353 O VAL A 24 20.775 14.603 23.486 1.00 13.14 O ATOM 354 CB VAL A 24 18.654 14.872 20.827 1.00 73.51 C ATOM 355 CG1 VAL A 24 18.821 13.351 20.843 1.00 74.21 C ATOM 356 CG2 VAL A 24 17.341 15.286 21.495 1.00 2.21 C ATOM 0 H VAL A 24 20.293 16.165 19.533 1.00 51.14 H new ATOM 0 HA VAL A 24 19.439 16.266 22.212 1.00 0.25 H new ATOM 0 HB VAL A 24 18.616 15.195 19.787 1.00 73.51 H new ATOM 0 HG11 VAL A 24 17.958 12.885 20.366 1.00 74.21 H new ATOM 0 HG12 VAL A 24 19.726 13.079 20.301 1.00 74.21 H new ATOM 0 HG13 VAL A 24 18.897 13.004 21.874 1.00 74.21 H new ATOM 0 HG21 VAL A 24 16.508 14.782 21.005 1.00 2.21 H new ATOM 0 HG22 VAL A 24 17.365 15.007 22.548 1.00 2.21 H new ATOM 0 HG23 VAL A 24 17.213 16.365 21.408 1.00 2.21 H new ATOM 366 N ILE A 25 21.465 13.773 21.499 1.00 53.40 N ATOM 367 CA ILE A 25 22.364 12.799 22.092 1.00 21.52 C ATOM 368 C ILE A 25 23.488 13.530 22.829 1.00 61.03 C ATOM 369 O ILE A 25 23.981 13.051 23.849 1.00 14.52 O ATOM 370 CB ILE A 25 22.862 11.814 21.032 1.00 42.31 C ATOM 371 CG1 ILE A 25 23.000 10.406 21.613 1.00 30.41 C ATOM 372 CG2 ILE A 25 24.167 12.304 20.399 1.00 34.44 C ATOM 373 CD1 ILE A 25 23.834 10.421 22.896 1.00 62.24 C ATOM 0 H ILE A 25 21.441 13.766 20.479 1.00 53.40 H new ATOM 0 HA ILE A 25 21.837 12.196 22.832 1.00 21.52 H new ATOM 0 HB ILE A 25 22.118 11.762 20.237 1.00 42.31 H new ATOM 0 HG12 ILE A 25 22.012 9.997 21.822 1.00 30.41 H new ATOM 0 HG13 ILE A 25 23.468 9.750 20.879 1.00 30.41 H new ATOM 0 HG21 ILE A 25 24.500 11.586 19.649 1.00 34.44 H new ATOM 0 HG22 ILE A 25 24.001 13.272 19.926 1.00 34.44 H new ATOM 0 HG23 ILE A 25 24.931 12.403 21.170 1.00 34.44 H new ATOM 0 HD11 ILE A 25 23.916 9.407 23.288 1.00 62.24 H new ATOM 0 HD12 ILE A 25 24.829 10.808 22.678 1.00 62.24 H new ATOM 0 HD13 ILE A 25 23.351 11.058 23.637 1.00 62.24 H new ATOM 385 N SER A 26 23.861 14.678 22.283 1.00 40.05 N ATOM 386 CA SER A 26 24.918 15.480 22.875 1.00 52.30 C ATOM 387 C SER A 26 24.456 16.042 24.221 1.00 10.30 C ATOM 388 O SER A 26 25.244 16.140 25.160 1.00 1.13 O ATOM 389 CB SER A 26 25.336 16.617 21.940 1.00 11.24 C ATOM 390 OG SER A 26 26.053 17.638 22.629 1.00 24.20 O ATOM 0 H SER A 26 23.450 15.072 21.437 1.00 40.05 H new ATOM 0 HA SER A 26 25.786 14.840 23.034 1.00 52.30 H new ATOM 0 HB2 SER A 26 25.956 16.217 21.137 1.00 11.24 H new ATOM 0 HB3 SER A 26 24.450 17.048 21.474 1.00 11.24 H new ATOM 0 HG SER A 26 26.303 18.345 21.998 1.00 24.20 H new ATOM 396 N ALA A 27 23.180 16.397 24.272 1.00 45.13 N ATOM 397 CA ALA A 27 22.604 16.947 25.487 1.00 22.20 C ATOM 398 C ALA A 27 22.496 15.842 26.540 1.00 51.01 C ATOM 399 O ALA A 27 22.612 16.106 27.736 1.00 61.33 O ATOM 400 CB ALA A 27 21.250 17.583 25.168 1.00 72.23 C ATOM 0 H ALA A 27 22.529 16.314 23.491 1.00 45.13 H new ATOM 0 HA ALA A 27 23.243 17.730 25.895 1.00 22.20 H new ATOM 0 HB1 ALA A 27 20.818 17.996 26.080 1.00 72.23 H new ATOM 0 HB2 ALA A 27 21.386 18.381 24.438 1.00 72.23 H new ATOM 0 HB3 ALA A 27 20.580 16.827 24.759 1.00 72.23 H new ATOM 406 N VAL A 28 22.274 14.628 26.057 1.00 4.22 N ATOM 407 CA VAL A 28 22.149 13.482 26.942 1.00 41.32 C ATOM 408 C VAL A 28 23.509 13.181 27.575 1.00 61.14 C ATOM 409 O VAL A 28 23.621 13.081 28.795 1.00 3.04 O ATOM 410 CB VAL A 28 21.569 12.291 26.176 1.00 13.44 C ATOM 411 CG1 VAL A 28 21.508 11.046 27.064 1.00 44.35 C ATOM 412 CG2 VAL A 28 20.189 12.626 25.606 1.00 32.13 C ATOM 0 H VAL A 28 22.178 14.413 25.065 1.00 4.22 H new ATOM 0 HA VAL A 28 21.454 13.699 27.753 1.00 41.32 H new ATOM 0 HB VAL A 28 22.233 12.074 25.340 1.00 13.44 H new ATOM 0 HG11 VAL A 28 21.092 10.214 26.496 1.00 44.35 H new ATOM 0 HG12 VAL A 28 22.513 10.790 27.401 1.00 44.35 H new ATOM 0 HG13 VAL A 28 20.876 11.247 27.929 1.00 44.35 H new ATOM 0 HG21 VAL A 28 19.799 11.763 25.066 1.00 32.13 H new ATOM 0 HG22 VAL A 28 19.511 12.881 26.420 1.00 32.13 H new ATOM 0 HG23 VAL A 28 20.273 13.473 24.925 1.00 32.13 H new