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 16.023 10.385 6.050 1.00 24.01 N ATOM 204 CA TYR A 14 16.465 9.887 7.342 1.00 74.32 C ATOM 205 C TYR A 14 17.722 10.621 7.813 1.00 54.05 C ATOM 206 O TYR A 14 17.821 11.005 8.977 1.00 50.43 O ATOM 207 CB TYR A 14 16.800 8.409 7.131 1.00 23.14 C ATOM 208 CG TYR A 14 18.275 8.068 7.355 1.00 31.10 C ATOM 209 CD1 TYR A 14 18.846 8.256 8.598 1.00 71.45 C ATOM 210 CD2 TYR A 14 19.034 7.573 6.314 1.00 21.35 C ATOM 211 CE1 TYR A 14 20.234 7.935 8.808 1.00 32.40 C ATOM 212 CE2 TYR A 14 20.422 7.252 6.525 1.00 60.30 C ATOM 213 CZ TYR A 14 20.953 7.448 7.761 1.00 3.44 C ATOM 214 OH TYR A 14 22.264 7.145 7.960 1.00 1.32 O ATOM 0 HA TYR A 14 15.693 10.038 8.096 1.00 74.32 H new ATOM 0 HB2 TYR A 14 16.192 7.809 7.808 1.00 23.14 H new ATOM 0 HB3 TYR A 14 16.522 8.125 6.116 1.00 23.14 H new ATOM 0 HD1 TYR A 14 18.252 8.644 9.412 1.00 71.45 H new ATOM 0 HD2 TYR A 14 18.587 7.426 5.342 1.00 21.35 H new ATOM 0 HE1 TYR A 14 20.694 8.078 9.775 1.00 32.40 H new ATOM 0 HE2 TYR A 14 21.028 6.864 5.719 1.00 60.30 H new ATOM 0 HH TYR A 14 22.652 6.806 7.126 1.00 1.32 H new ATOM 224 N LYS A 15 18.650 10.794 6.883 1.00 23.44 N ATOM 225 CA LYS A 15 19.897 11.475 7.189 1.00 72.03 C ATOM 226 C LYS A 15 19.590 12.870 7.736 1.00 55.41 C ATOM 227 O LYS A 15 20.439 13.493 8.371 1.00 44.13 O ATOM 228 CB LYS A 15 20.817 11.483 5.966 1.00 34.41 C ATOM 229 CG LYS A 15 20.036 11.823 4.695 1.00 71.52 C ATOM 230 CD LYS A 15 20.778 12.867 3.859 1.00 53.33 C ATOM 231 CE LYS A 15 20.506 14.280 4.379 1.00 14.03 C ATOM 232 NZ LYS A 15 21.776 15.015 4.571 1.00 54.54 N ATOM 0 H LYS A 15 18.564 10.475 5.918 1.00 23.44 H new ATOM 0 HA LYS A 15 20.443 10.940 7.966 1.00 72.03 H new ATOM 0 HB2 LYS A 15 21.616 12.210 6.112 1.00 34.41 H new ATOM 0 HB3 LYS A 15 21.291 10.507 5.856 1.00 34.41 H new ATOM 0 HG2 LYS A 15 19.885 10.920 4.104 1.00 71.52 H new ATOM 0 HG3 LYS A 15 19.048 12.200 4.961 1.00 71.52 H new ATOM 0 HD2 LYS A 15 21.849 12.666 3.886 1.00 53.33 H new ATOM 0 HD3 LYS A 15 20.466 12.793 2.817 1.00 53.33 H new ATOM 0 HE2 LYS A 15 19.871 14.817 3.674 1.00 14.03 H new ATOM 0 HE3 LYS A 15 19.963 14.228 5.322 1.00 14.03 H new ATOM 0 HZ1 LYS A 15 21.573 15.972 4.924 1.00 54.54 H new ATOM 0 HZ2 LYS A 15 22.369 14.510 5.260 1.00 54.54 H new ATOM 0 HZ3 LYS A 15 22.280 15.080 3.664 1.00 54.54 H new ATOM 245 N SER A 16 18.372 13.321 7.470 1.00 62.42 N ATOM 246 CA SER A 16 17.942 14.631 7.928 1.00 62.14 C ATOM 247 C SER A 16 17.690 14.601 9.436 1.00 1.24 C ATOM 248 O SER A 16 18.211 15.437 10.173 1.00 3.11 O ATOM 249 CB SER A 16 16.683 15.087 7.188 1.00 71.31 C ATOM 250 OG SER A 16 16.715 16.479 6.888 1.00 51.52 O ATOM 0 H SER A 16 17.670 12.802 6.943 1.00 62.42 H new ATOM 0 HA SER A 16 18.736 15.346 7.713 1.00 62.14 H new ATOM 0 HB2 SER A 16 16.580 14.519 6.263 1.00 71.31 H new ATOM 0 HB3 SER A 16 15.805 14.867 7.796 1.00 71.31 H new ATOM 0 HG SER A 16 15.895 16.730 6.414 1.00 51.52 H new ATOM 256 N ALA A 17 16.891 13.630 9.852 1.00 73.45 N ATOM 257 CA ALA A 17 16.563 13.480 11.259 1.00 21.02 C ATOM 258 C ALA A 17 17.836 13.153 12.043 1.00 50.23 C ATOM 259 O ALA A 17 17.847 13.219 13.271 1.00 44.31 O ATOM 260 CB ALA A 17 15.486 12.405 11.421 1.00 4.15 C ATOM 0 H ALA A 17 16.461 12.938 9.238 1.00 73.45 H new ATOM 0 HA ALA A 17 16.158 14.409 11.660 1.00 21.02 H new ATOM 0 HB1 ALA A 17 15.240 12.293 12.477 1.00 4.15 H new ATOM 0 HB2 ALA A 17 14.593 12.699 10.870 1.00 4.15 H new ATOM 0 HB3 ALA A 17 15.857 11.457 11.032 1.00 4.15 H new ATOM 266 N VAL A 18 18.877 12.808 11.300 1.00 23.41 N ATOM 267 CA VAL A 18 20.152 12.470 11.910 1.00 44.32 C ATOM 268 C VAL A 18 20.870 13.756 12.325 1.00 2.11 C ATOM 269 O VAL A 18 21.630 13.762 13.292 1.00 0.44 O ATOM 270 CB VAL A 18 20.978 11.607 10.954 1.00 52.05 C ATOM 271 CG1 VAL A 18 22.472 11.727 11.258 1.00 63.00 C ATOM 272 CG2 VAL A 18 20.524 10.147 11.002 1.00 35.25 C ATOM 0 H VAL A 18 18.864 12.755 10.281 1.00 23.41 H new ATOM 0 HA VAL A 18 19.998 11.877 12.811 1.00 44.32 H new ATOM 0 HB VAL A 18 20.812 11.976 9.942 1.00 52.05 H new ATOM 0 HG11 VAL A 18 23.036 11.104 10.564 1.00 63.00 H new ATOM 0 HG12 VAL A 18 22.783 12.766 11.148 1.00 63.00 H new ATOM 0 HG13 VAL A 18 22.663 11.397 12.279 1.00 63.00 H new ATOM 0 HG21 VAL A 18 21.127 9.556 10.313 1.00 35.25 H new ATOM 0 HG22 VAL A 18 20.646 9.761 12.014 1.00 35.25 H new ATOM 0 HG23 VAL A 18 19.475 10.082 10.713 1.00 35.25 H new ATOM 282 N GLY A 19 20.604 14.814 11.573 1.00 32.12 N ATOM 283 CA GLY A 19 21.215 16.103 11.851 1.00 32.40 C ATOM 284 C GLY A 19 20.935 16.543 13.289 1.00 2.43 C ATOM 285 O GLY A 19 21.863 16.790 14.058 1.00 11.41 O ATOM 0 H GLY A 19 19.973 14.805 10.771 1.00 32.12 H new ATOM 0 HA2 GLY A 19 22.291 16.042 11.688 1.00 32.40 H new ATOM 0 HA3 GLY A 19 20.829 16.850 11.157 1.00 32.40 H new ATOM 289 N PRO A 20 19.618 16.631 13.618 1.00 64.21 N ATOM 290 CA PRO A 20 19.205 17.037 14.950 1.00 11.42 C ATOM 291 C PRO A 20 19.417 15.907 15.959 1.00 23.01 C ATOM 292 O PRO A 20 19.579 16.157 17.152 1.00 10.55 O ATOM 293 CB PRO A 20 17.746 17.437 14.804 1.00 13.24 C ATOM 294 CG PRO A 20 17.267 16.803 13.508 1.00 5.51 C ATOM 295 CD PRO A 20 18.492 16.346 12.733 1.00 24.02 C ATOM 0 HA PRO A 20 19.795 17.867 15.339 1.00 11.42 H new ATOM 0 HB2 PRO A 20 17.158 17.085 15.652 1.00 13.24 H new ATOM 0 HB3 PRO A 20 17.640 18.521 14.771 1.00 13.24 H new ATOM 0 HG2 PRO A 20 16.610 15.959 13.716 1.00 5.51 H new ATOM 0 HG3 PRO A 20 16.690 17.519 12.923 1.00 5.51 H new ATOM 0 HD2 PRO A 20 18.436 15.284 12.493 1.00 24.02 H new ATOM 0 HD3 PRO A 20 18.585 16.882 11.788 1.00 24.02 H new ATOM 303 N ALA A 21 19.410 14.687 15.443 1.00 61.13 N ATOM 304 CA ALA A 21 19.600 13.517 16.284 1.00 41.24 C ATOM 305 C ALA A 21 20.900 13.670 17.077 1.00 54.23 C ATOM 306 O ALA A 21 21.060 13.064 18.135 1.00 41.11 O ATOM 307 CB ALA A 21 19.592 12.257 15.415 1.00 11.44 C ATOM 0 H ALA A 21 19.276 14.483 14.453 1.00 61.13 H new ATOM 0 HA ALA A 21 18.785 13.424 17.002 1.00 41.24 H new ATOM 0 HB1 ALA A 21 19.735 11.379 16.045 1.00 11.44 H new ATOM 0 HB2 ALA A 21 18.637 12.179 14.895 1.00 11.44 H new ATOM 0 HB3 ALA A 21 20.399 12.314 14.684 1.00 11.44 H new ATOM 313 N ASP A 22 21.794 14.484 16.535 1.00 72.34 N ATOM 314 CA ASP A 22 23.074 14.724 17.178 1.00 1.14 C ATOM 315 C ASP A 22 22.866 15.627 18.396 1.00 43.22 C ATOM 316 O ASP A 22 23.588 15.516 19.386 1.00 54.10 O ATOM 317 CB ASP A 22 24.045 15.428 16.228 1.00 30.31 C ATOM 318 CG ASP A 22 25.143 16.243 16.913 1.00 4.30 C ATOM 319 OD1 ASP A 22 25.082 17.481 16.964 1.00 64.31 O ATOM 320 OD2 ASP A 22 26.106 15.547 17.415 1.00 3.25 O ATOM 0 H ASP A 22 21.657 14.986 15.658 1.00 72.34 H new ATOM 0 HA ASP A 22 23.491 13.760 17.470 1.00 1.14 H new ATOM 0 HB2 ASP A 22 24.514 14.678 15.591 1.00 30.31 H new ATOM 0 HB3 ASP A 22 23.476 16.090 15.576 1.00 30.31 H new ATOM 326 N TRP A 23 21.877 16.501 18.282 1.00 10.13 N ATOM 327 CA TRP A 23 21.565 17.423 19.361 1.00 21.14 C ATOM 328 C TRP A 23 20.914 16.624 20.492 1.00 0.03 C ATOM 329 O TRP A 23 21.346 16.703 21.641 1.00 21.43 O ATOM 330 CB TRP A 23 20.690 18.575 18.863 1.00 65.11 C ATOM 331 CG TRP A 23 19.188 18.301 18.956 1.00 61.11 C ATOM 332 CD1 TRP A 23 18.307 18.184 17.953 1.00 10.50 C ATOM 333 CD2 TRP A 23 18.422 18.113 20.164 1.00 33.43 C ATOM 334 NE1 TRP A 23 17.034 17.936 18.424 1.00 31.15 N ATOM 335 CE2 TRP A 23 17.106 17.891 19.812 1.00 61.31 C ATOM 336 CE3 TRP A 23 18.827 18.129 21.511 1.00 72.15 C ATOM 337 CZ2 TRP A 23 16.089 17.669 20.748 1.00 73.42 C ATOM 338 CZ3 TRP A 23 17.798 17.905 22.434 1.00 42.44 C ATOM 339 CH2 TRP A 23 16.469 17.681 22.095 1.00 30.41 C ATOM 0 H TRP A 23 21.281 16.590 17.459 1.00 10.13 H new ATOM 0 HA TRP A 23 22.473 17.891 19.742 1.00 21.14 H new ATOM 0 HB2 TRP A 23 20.922 19.470 19.441 1.00 65.11 H new ATOM 0 HB3 TRP A 23 20.946 18.790 17.826 1.00 65.11 H new ATOM 0 HD1 TRP A 23 18.561 18.273 16.907 1.00 10.50 H new ATOM 0 HE1 TRP A 23 16.195 17.809 17.858 1.00 31.15 H new ATOM 0 HE3 TRP A 23 19.851 18.300 21.810 1.00 72.15 H new ATOM 0 HZ2 TRP A 23 15.066 17.498 20.447 1.00 73.42 H new ATOM 0 HZ3 TRP A 23 18.055 17.906 23.483 1.00 42.44 H new ATOM 0 HH2 TRP A 23 15.733 17.517 22.868 1.00 30.41 H new ATOM 350 N VAL A 24 19.885 15.873 20.127 1.00 3.22 N ATOM 351 CA VAL A 24 19.170 15.061 21.097 1.00 63.33 C ATOM 352 C VAL A 24 20.155 14.117 21.790 1.00 2.42 C ATOM 353 O VAL A 24 20.204 14.058 23.018 1.00 40.41 O ATOM 354 CB VAL A 24 18.017 14.324 20.413 1.00 61.53 C ATOM 355 CG1 VAL A 24 18.297 12.821 20.334 1.00 52.42 C ATOM 356 CG2 VAL A 24 16.692 14.598 21.126 1.00 75.23 C ATOM 0 H VAL A 24 19.529 15.810 19.173 1.00 3.22 H new ATOM 0 HA VAL A 24 18.725 15.690 21.868 1.00 63.33 H new ATOM 0 HB VAL A 24 17.934 14.703 19.394 1.00 61.53 H new ATOM 0 HG11 VAL A 24 17.462 12.321 19.844 1.00 52.42 H new ATOM 0 HG12 VAL A 24 19.209 12.650 19.762 1.00 52.42 H new ATOM 0 HG13 VAL A 24 18.420 12.420 21.340 1.00 52.42 H new ATOM 0 HG21 VAL A 24 15.889 14.062 20.620 1.00 75.23 H new ATOM 0 HG22 VAL A 24 16.758 14.260 22.160 1.00 75.23 H new ATOM 0 HG23 VAL A 24 16.483 15.668 21.107 1.00 75.23 H new ATOM 366 N ILE A 25 20.916 13.403 20.974 1.00 74.22 N ATOM 367 CA ILE A 25 21.896 12.465 21.493 1.00 4.14 C ATOM 368 C ILE A 25 22.969 13.233 22.269 1.00 34.11 C ATOM 369 O ILE A 25 23.514 12.726 23.248 1.00 0.23 O ATOM 370 CB ILE A 25 22.457 11.596 20.366 1.00 51.23 C ATOM 371 CG1 ILE A 25 22.700 10.164 20.846 1.00 32.01 C ATOM 372 CG2 ILE A 25 23.718 12.222 19.767 1.00 64.40 C ATOM 373 CD1 ILE A 25 21.868 9.166 20.038 1.00 51.10 C ATOM 0 H ILE A 25 20.873 13.455 19.956 1.00 74.22 H new ATOM 0 HA ILE A 25 21.427 11.774 22.193 1.00 4.14 H new ATOM 0 HB ILE A 25 21.713 11.546 19.571 1.00 51.23 H new ATOM 0 HG12 ILE A 25 23.758 9.920 20.753 1.00 32.01 H new ATOM 0 HG13 ILE A 25 22.446 10.083 21.903 1.00 32.01 H new ATOM 0 HG21 ILE A 25 24.097 11.584 18.968 1.00 64.40 H new ATOM 0 HG22 ILE A 25 23.479 13.206 19.364 1.00 64.40 H new ATOM 0 HG23 ILE A 25 24.478 12.322 20.542 1.00 64.40 H new ATOM 0 HD11 ILE A 25 22.060 8.156 20.400 1.00 51.10 H new ATOM 0 HD12 ILE A 25 20.809 9.398 20.153 1.00 51.10 H new ATOM 0 HD13 ILE A 25 22.142 9.232 18.985 1.00 51.10 H new ATOM 385 N SER A 26 23.239 14.443 21.802 1.00 12.12 N ATOM 386 CA SER A 26 24.236 15.286 22.440 1.00 61.21 C ATOM 387 C SER A 26 23.745 15.724 23.821 1.00 22.33 C ATOM 388 O SER A 26 24.531 15.812 24.764 1.00 54.52 O ATOM 389 CB SER A 26 24.556 16.509 21.578 1.00 20.21 C ATOM 390 OG SER A 26 25.197 17.537 22.328 1.00 42.22 O ATOM 0 H SER A 26 22.785 14.860 20.989 1.00 12.12 H new ATOM 0 HA SER A 26 25.152 14.706 22.554 1.00 61.21 H new ATOM 0 HB2 SER A 26 25.198 16.211 20.749 1.00 20.21 H new ATOM 0 HB3 SER A 26 23.635 16.898 21.144 1.00 20.21 H new ATOM 0 HG SER A 26 25.386 18.300 21.742 1.00 42.22 H new ATOM 396 N ALA A 27 22.449 15.986 23.898 1.00 73.24 N ATOM 397 CA ALA A 27 21.844 16.412 25.148 1.00 53.30 C ATOM 398 C ALA A 27 21.818 15.235 26.125 1.00 73.24 C ATOM 399 O ALA A 27 21.922 15.425 27.335 1.00 4.52 O ATOM 400 CB ALA A 27 20.447 16.974 24.874 1.00 30.41 C ATOM 0 H ALA A 27 21.800 15.911 23.114 1.00 73.24 H new ATOM 0 HA ALA A 27 22.431 17.208 25.607 1.00 53.30 H new ATOM 0 HB1 ALA A 27 19.993 17.294 25.812 1.00 30.41 H new ATOM 0 HB2 ALA A 27 20.524 17.826 24.199 1.00 30.41 H new ATOM 0 HB3 ALA A 27 19.828 16.203 24.416 1.00 30.41 H new ATOM 406 N VAL A 28 21.677 14.044 25.562 1.00 64.42 N ATOM 407 CA VAL A 28 21.636 12.835 26.368 1.00 43.31 C ATOM 408 C VAL A 28 23.018 12.587 26.977 1.00 34.41 C ATOM 409 O VAL A 28 23.144 12.413 28.188 1.00 34.23 O ATOM 410 CB VAL A 28 21.134 11.661 25.525 1.00 23.02 C ATOM 411 CG1 VAL A 28 21.167 10.358 26.326 1.00 32.03 C ATOM 412 CG2 VAL A 28 19.731 11.936 24.982 1.00 14.34 C ATOM 0 H VAL A 28 21.590 13.890 24.557 1.00 64.42 H new ATOM 0 HA VAL A 28 20.933 12.949 27.193 1.00 43.31 H new ATOM 0 HB VAL A 28 21.806 11.548 24.674 1.00 23.02 H new ATOM 0 HG11 VAL A 28 20.805 9.539 25.704 1.00 32.03 H new ATOM 0 HG12 VAL A 28 22.190 10.150 26.641 1.00 32.03 H new ATOM 0 HG13 VAL A 28 20.530 10.455 27.205 1.00 32.03 H new ATOM 0 HG21 VAL A 28 19.398 11.086 24.386 1.00 14.34 H new ATOM 0 HG22 VAL A 28 19.043 12.088 25.813 1.00 14.34 H new ATOM 0 HG23 VAL A 28 19.751 12.830 24.359 1.00 14.34 H new