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 15.893 10.030 7.393 1.00 35.41 N ATOM 204 CA TYR A 14 16.429 9.620 8.680 1.00 73.10 C ATOM 205 C TYR A 14 17.716 10.380 9.005 1.00 12.51 C ATOM 206 O TYR A 14 17.901 10.842 10.130 1.00 51.41 O ATOM 207 CB TYR A 14 16.750 8.130 8.548 1.00 64.03 C ATOM 208 CG TYR A 14 18.235 7.797 8.710 1.00 12.13 C ATOM 209 CD1 TYR A 14 18.877 8.069 9.901 1.00 14.45 C ATOM 210 CD2 TYR A 14 18.932 7.225 7.666 1.00 61.40 C ATOM 211 CE1 TYR A 14 20.274 7.756 10.055 1.00 52.04 C ATOM 212 CE2 TYR A 14 20.329 6.911 7.819 1.00 2.30 C ATOM 213 CZ TYR A 14 20.931 7.192 9.006 1.00 41.52 C ATOM 214 OH TYR A 14 22.251 6.897 9.150 1.00 34.44 O ATOM 0 HA TYR A 14 15.713 9.824 9.476 1.00 73.10 H new ATOM 0 HB2 TYR A 14 16.181 7.578 9.296 1.00 64.03 H new ATOM 0 HB3 TYR A 14 16.414 7.782 7.571 1.00 64.03 H new ATOM 0 HD1 TYR A 14 18.331 8.517 10.718 1.00 14.45 H new ATOM 0 HD2 TYR A 14 18.430 7.013 6.734 1.00 61.40 H new ATOM 0 HE1 TYR A 14 20.788 7.964 10.982 1.00 52.04 H new ATOM 0 HE2 TYR A 14 20.886 6.463 7.010 1.00 2.30 H new ATOM 0 HH TYR A 14 22.589 6.498 8.321 1.00 34.44 H new ATOM 224 N LYS A 15 18.572 10.487 8.000 1.00 43.02 N ATOM 225 CA LYS A 15 19.837 11.184 8.165 1.00 72.34 C ATOM 226 C LYS A 15 19.568 12.616 8.631 1.00 21.35 C ATOM 227 O LYS A 15 20.459 13.277 9.162 1.00 43.13 O ATOM 228 CB LYS A 15 20.666 11.101 6.881 1.00 35.52 C ATOM 229 CG LYS A 15 19.794 11.352 5.649 1.00 44.03 C ATOM 230 CD LYS A 15 20.482 12.315 4.678 1.00 21.35 C ATOM 231 CE LYS A 15 20.035 13.756 4.927 1.00 14.43 C ATOM 232 NZ LYS A 15 21.110 14.704 4.557 1.00 33.15 N ATOM 0 H LYS A 15 18.415 10.103 7.068 1.00 43.02 H new ATOM 0 HA LYS A 15 20.438 10.704 8.937 1.00 72.34 H new ATOM 0 HB2 LYS A 15 21.472 11.834 6.916 1.00 35.52 H new ATOM 0 HB3 LYS A 15 21.132 10.118 6.807 1.00 35.52 H new ATOM 0 HG2 LYS A 15 19.589 10.407 5.146 1.00 44.03 H new ATOM 0 HG3 LYS A 15 18.833 11.765 5.957 1.00 44.03 H new ATOM 0 HD2 LYS A 15 21.564 12.241 4.792 1.00 21.35 H new ATOM 0 HD3 LYS A 15 20.249 12.030 3.652 1.00 21.35 H new ATOM 0 HE2 LYS A 15 19.138 13.970 4.346 1.00 14.43 H new ATOM 0 HE3 LYS A 15 19.774 13.885 5.977 1.00 14.43 H new ATOM 0 HZ1 LYS A 15 20.790 15.678 4.732 1.00 33.15 H new ATOM 0 HZ2 LYS A 15 21.956 14.510 5.129 1.00 33.15 H new ATOM 0 HZ3 LYS A 15 21.340 14.592 3.549 1.00 33.15 H new ATOM 245 N SER A 16 18.336 13.052 8.417 1.00 13.53 N ATOM 246 CA SER A 16 17.938 14.394 8.810 1.00 64.04 C ATOM 247 C SER A 16 17.788 14.472 10.330 1.00 34.52 C ATOM 248 O SER A 16 18.348 15.361 10.969 1.00 52.34 O ATOM 249 CB SER A 16 16.633 14.804 8.125 1.00 30.02 C ATOM 250 OG SER A 16 16.773 16.017 7.391 1.00 2.31 O ATOM 0 H SER A 16 17.600 12.500 7.977 1.00 13.53 H new ATOM 0 HA SER A 16 18.716 15.088 8.493 1.00 64.04 H new ATOM 0 HB2 SER A 16 16.311 14.009 7.453 1.00 30.02 H new ATOM 0 HB3 SER A 16 15.851 14.923 8.875 1.00 30.02 H new ATOM 0 HG SER A 16 15.919 16.243 6.967 1.00 2.31 H new ATOM 256 N ALA A 17 17.028 13.528 10.866 1.00 21.43 N ATOM 257 CA ALA A 17 16.796 13.478 12.300 1.00 65.21 C ATOM 258 C ALA A 17 18.122 13.215 13.017 1.00 1.34 C ATOM 259 O ALA A 17 18.215 13.371 14.234 1.00 31.10 O ATOM 260 CB ALA A 17 15.744 12.411 12.610 1.00 3.44 C ATOM 0 H ALA A 17 16.565 12.792 10.333 1.00 21.43 H new ATOM 0 HA ALA A 17 16.409 14.431 12.660 1.00 65.21 H new ATOM 0 HB1 ALA A 17 15.570 12.373 13.685 1.00 3.44 H new ATOM 0 HB2 ALA A 17 14.813 12.659 12.100 1.00 3.44 H new ATOM 0 HB3 ALA A 17 16.099 11.440 12.266 1.00 3.44 H new ATOM 266 N VAL A 18 19.115 12.822 12.233 1.00 32.43 N ATOM 267 CA VAL A 18 20.431 12.536 12.779 1.00 60.04 C ATOM 268 C VAL A 18 21.161 13.852 13.053 1.00 1.21 C ATOM 269 O VAL A 18 21.973 13.936 13.973 1.00 31.35 O ATOM 270 CB VAL A 18 21.200 11.612 11.832 1.00 22.24 C ATOM 271 CG1 VAL A 18 22.710 11.765 12.023 1.00 4.54 C ATOM 272 CG2 VAL A 18 20.769 10.156 12.018 1.00 22.50 C ATOM 0 H VAL A 18 19.035 12.695 11.224 1.00 32.43 H new ATOM 0 HA VAL A 18 20.345 12.008 13.729 1.00 60.04 H new ATOM 0 HB VAL A 18 20.960 11.905 10.810 1.00 22.24 H new ATOM 0 HG11 VAL A 18 23.233 11.097 11.338 1.00 4.54 H new ATOM 0 HG12 VAL A 18 23.000 12.795 11.818 1.00 4.54 H new ATOM 0 HG13 VAL A 18 22.974 11.511 13.050 1.00 4.54 H new ATOM 0 HG21 VAL A 18 21.330 9.520 11.333 1.00 22.50 H new ATOM 0 HG22 VAL A 18 20.966 9.847 13.044 1.00 22.50 H new ATOM 0 HG23 VAL A 18 19.703 10.062 11.809 1.00 22.50 H new ATOM 282 N GLY A 19 20.846 14.848 12.238 1.00 61.13 N ATOM 283 CA GLY A 19 21.462 16.156 12.381 1.00 0.11 C ATOM 284 C GLY A 19 21.276 16.697 13.800 1.00 3.03 C ATOM 285 O GLY A 19 22.252 17.000 14.485 1.00 14.35 O ATOM 0 H GLY A 19 20.172 14.775 11.476 1.00 61.13 H new ATOM 0 HA2 GLY A 19 22.525 16.089 12.150 1.00 0.11 H new ATOM 0 HA3 GLY A 19 21.023 16.849 11.663 1.00 0.11 H new ATOM 289 N PRO A 20 19.984 16.804 14.210 1.00 51.21 N ATOM 290 CA PRO A 20 19.658 17.303 15.535 1.00 53.21 C ATOM 291 C PRO A 20 19.946 16.248 16.605 1.00 75.34 C ATOM 292 O PRO A 20 20.188 16.583 17.763 1.00 33.21 O ATOM 293 CB PRO A 20 18.189 17.688 15.460 1.00 61.20 C ATOM 294 CG PRO A 20 17.630 16.962 14.247 1.00 53.51 C ATOM 295 CD PRO A 20 18.803 16.454 13.425 1.00 2.45 C ATOM 0 HA PRO A 20 20.267 18.160 15.823 1.00 53.21 H new ATOM 0 HB2 PRO A 20 17.662 17.395 16.368 1.00 61.20 H new ATOM 0 HB3 PRO A 20 18.073 18.767 15.358 1.00 61.20 H new ATOM 0 HG2 PRO A 20 16.995 16.133 14.558 1.00 53.51 H new ATOM 0 HG3 PRO A 20 17.010 17.633 13.653 1.00 53.51 H new ATOM 0 HD2 PRO A 20 18.738 15.378 13.265 1.00 2.45 H new ATOM 0 HD3 PRO A 20 18.829 16.921 12.441 1.00 2.45 H new ATOM 303 N ALA A 21 19.910 14.994 16.178 1.00 72.10 N ATOM 304 CA ALA A 21 20.164 13.887 17.085 1.00 50.33 C ATOM 305 C ALA A 21 21.499 14.114 17.797 1.00 20.40 C ATOM 306 O ALA A 21 21.717 13.598 18.892 1.00 5.23 O ATOM 307 CB ALA A 21 20.135 12.571 16.305 1.00 50.21 C ATOM 0 H ALA A 21 19.709 14.720 15.216 1.00 72.10 H new ATOM 0 HA ALA A 21 19.388 13.830 17.849 1.00 50.33 H new ATOM 0 HB1 ALA A 21 20.325 11.741 16.985 1.00 50.21 H new ATOM 0 HB2 ALA A 21 19.156 12.444 15.842 1.00 50.21 H new ATOM 0 HB3 ALA A 21 20.903 12.590 15.531 1.00 50.21 H new ATOM 313 N ASP A 22 22.357 14.885 17.146 1.00 2.11 N ATOM 314 CA ASP A 22 23.665 15.186 17.704 1.00 71.04 C ATOM 315 C ASP A 22 23.501 16.132 18.894 1.00 3.55 C ATOM 316 O ASP A 22 24.255 16.053 19.863 1.00 32.45 O ATOM 317 CB ASP A 22 24.558 15.876 16.671 1.00 64.32 C ATOM 318 CG ASP A 22 26.028 15.452 16.701 1.00 22.33 C ATOM 319 OD1 ASP A 22 26.933 16.267 16.469 1.00 1.11 O ATOM 320 OD2 ASP A 22 26.231 14.209 16.982 1.00 64.05 O ATOM 0 H ASP A 22 22.173 15.310 16.238 1.00 2.11 H new ATOM 0 HA ASP A 22 24.126 14.247 18.010 1.00 71.04 H new ATOM 0 HB2 ASP A 22 24.158 15.677 15.677 1.00 64.32 H new ATOM 0 HB3 ASP A 22 24.503 16.953 16.827 1.00 64.32 H new ATOM 326 N TRP A 23 22.512 17.007 18.783 1.00 22.20 N ATOM 327 CA TRP A 23 22.240 17.968 19.839 1.00 61.44 C ATOM 328 C TRP A 23 21.623 17.213 21.017 1.00 35.44 C ATOM 329 O TRP A 23 22.080 17.344 22.152 1.00 63.34 O ATOM 330 CB TRP A 23 21.355 19.107 19.329 1.00 61.55 C ATOM 331 CG TRP A 23 19.855 18.829 19.446 1.00 50.41 C ATOM 332 CD1 TRP A 23 18.964 18.681 18.457 1.00 75.45 C ATOM 333 CD2 TRP A 23 19.103 18.673 20.668 1.00 75.15 C ATOM 334 NE1 TRP A 23 17.697 18.441 18.949 1.00 72.31 N ATOM 335 CE2 TRP A 23 17.784 18.436 20.336 1.00 21.32 C ATOM 336 CE3 TRP A 23 19.522 18.730 22.008 1.00 23.42 C ATOM 337 CZ2 TRP A 23 16.778 18.237 21.289 1.00 20.31 C ATOM 338 CZ3 TRP A 23 18.505 18.529 22.949 1.00 74.34 C ATOM 339 CH2 TRP A 23 17.173 18.289 22.631 1.00 12.03 C ATOM 0 H TRP A 23 21.889 17.071 17.978 1.00 22.20 H new ATOM 0 HA TRP A 23 23.161 18.444 20.175 1.00 61.44 H new ATOM 0 HB2 TRP A 23 21.591 20.014 19.886 1.00 61.55 H new ATOM 0 HB3 TRP A 23 21.598 19.302 18.284 1.00 61.55 H new ATOM 0 HD1 TRP A 23 19.207 18.742 17.406 1.00 75.45 H new ATOM 0 HE1 TRP A 23 16.852 18.294 18.396 1.00 72.31 H new ATOM 0 HE3 TRP A 23 20.548 18.914 22.290 1.00 23.42 H new ATOM 0 HZ2 TRP A 23 15.753 18.053 21.004 1.00 20.31 H new ATOM 0 HZ3 TRP A 23 18.774 18.563 23.994 1.00 74.34 H new ATOM 0 HH2 TRP A 23 16.446 18.143 23.416 1.00 12.03 H new ATOM 350 N VAL A 24 20.592 16.439 20.709 1.00 63.22 N ATOM 351 CA VAL A 24 19.907 15.663 21.729 1.00 62.35 C ATOM 352 C VAL A 24 20.916 14.757 22.437 1.00 20.33 C ATOM 353 O VAL A 24 20.996 14.751 23.665 1.00 54.33 O ATOM 354 CB VAL A 24 18.744 14.889 21.104 1.00 23.01 C ATOM 355 CG1 VAL A 24 19.034 13.387 21.083 1.00 72.20 C ATOM 356 CG2 VAL A 24 17.433 15.185 21.836 1.00 65.34 C ATOM 0 H VAL A 24 20.215 16.333 19.767 1.00 63.22 H new ATOM 0 HA VAL A 24 19.475 16.320 22.483 1.00 62.35 H new ATOM 0 HB VAL A 24 18.634 15.223 20.072 1.00 23.01 H new ATOM 0 HG11 VAL A 24 18.192 12.860 20.634 1.00 72.20 H new ATOM 0 HG12 VAL A 24 19.934 13.198 20.498 1.00 72.20 H new ATOM 0 HG13 VAL A 24 19.183 13.031 22.102 1.00 72.20 H new ATOM 0 HG21 VAL A 24 16.622 14.623 21.372 1.00 65.34 H new ATOM 0 HG22 VAL A 24 17.526 14.892 22.882 1.00 65.34 H new ATOM 0 HG23 VAL A 24 17.216 16.251 21.776 1.00 65.34 H new ATOM 366 N ILE A 25 21.661 14.012 21.634 1.00 44.44 N ATOM 367 CA ILE A 25 22.662 13.104 22.169 1.00 52.44 C ATOM 368 C ILE A 25 23.755 13.913 22.870 1.00 32.14 C ATOM 369 O ILE A 25 24.329 13.460 23.859 1.00 33.15 O ATOM 370 CB ILE A 25 23.190 12.181 21.069 1.00 40.12 C ATOM 371 CG1 ILE A 25 23.467 10.779 21.616 1.00 53.21 C ATOM 372 CG2 ILE A 25 24.421 12.785 20.390 1.00 3.05 C ATOM 373 CD1 ILE A 25 22.311 9.828 21.297 1.00 43.33 C ATOM 0 H ILE A 25 21.592 14.018 20.616 1.00 44.44 H new ATOM 0 HA ILE A 25 22.220 12.448 22.919 1.00 52.44 H new ATOM 0 HB ILE A 25 22.418 12.082 20.306 1.00 40.12 H new ATOM 0 HG12 ILE A 25 24.390 10.392 21.185 1.00 53.21 H new ATOM 0 HG13 ILE A 25 23.615 10.828 22.695 1.00 53.21 H new ATOM 0 HG21 ILE A 25 24.776 12.109 19.612 1.00 3.05 H new ATOM 0 HG22 ILE A 25 24.157 13.744 19.944 1.00 3.05 H new ATOM 0 HG23 ILE A 25 25.208 12.933 21.129 1.00 3.05 H new ATOM 0 HD11 ILE A 25 22.533 8.839 21.697 1.00 43.33 H new ATOM 0 HD12 ILE A 25 21.394 10.205 21.750 1.00 43.33 H new ATOM 0 HD13 ILE A 25 22.181 9.762 20.217 1.00 43.33 H new ATOM 385 N SER A 26 24.010 15.096 22.331 1.00 32.10 N ATOM 386 CA SER A 26 25.024 15.972 22.893 1.00 32.22 C ATOM 387 C SER A 26 24.579 16.472 24.269 1.00 54.53 C ATOM 388 O SER A 26 25.397 16.619 25.175 1.00 64.31 O ATOM 389 CB SER A 26 25.307 17.154 21.964 1.00 31.11 C ATOM 390 OG SER A 26 25.964 18.221 22.643 1.00 65.33 O ATOM 0 H SER A 26 23.532 15.469 21.511 1.00 32.10 H new ATOM 0 HA SER A 26 25.947 15.402 23.002 1.00 32.22 H new ATOM 0 HB2 SER A 26 25.925 16.820 21.130 1.00 31.11 H new ATOM 0 HB3 SER A 26 24.370 17.516 21.542 1.00 31.11 H new ATOM 0 HG SER A 26 26.129 18.956 22.016 1.00 65.33 H new ATOM 396 N ALA A 27 23.282 16.721 24.381 1.00 2.42 N ATOM 397 CA ALA A 27 22.718 17.203 25.631 1.00 62.31 C ATOM 398 C ALA A 27 22.746 16.076 26.665 1.00 22.24 C ATOM 399 O ALA A 27 22.894 16.329 27.860 1.00 21.41 O ATOM 400 CB ALA A 27 21.304 17.731 25.383 1.00 41.41 C ATOM 0 H ALA A 27 22.606 16.598 23.627 1.00 2.42 H new ATOM 0 HA ALA A 27 23.310 18.029 26.026 1.00 62.31 H new ATOM 0 HB1 ALA A 27 20.881 18.092 26.320 1.00 41.41 H new ATOM 0 HB2 ALA A 27 21.342 18.548 24.663 1.00 41.41 H new ATOM 0 HB3 ALA A 27 20.680 16.929 24.989 1.00 41.41 H new ATOM 406 N VAL A 28 22.602 14.856 26.169 1.00 51.03 N ATOM 407 CA VAL A 28 22.609 13.689 27.035 1.00 12.51 C ATOM 408 C VAL A 28 24.015 13.489 27.603 1.00 44.53 C ATOM 409 O VAL A 28 24.189 13.379 28.815 1.00 5.44 O ATOM 410 CB VAL A 28 22.093 12.468 26.272 1.00 33.20 C ATOM 411 CG1 VAL A 28 22.174 11.207 27.135 1.00 5.44 C ATOM 412 CG2 VAL A 28 20.666 12.697 25.770 1.00 14.44 C ATOM 0 H VAL A 28 22.480 14.650 25.178 1.00 51.03 H new ATOM 0 HA VAL A 28 21.936 13.836 27.879 1.00 12.51 H new ATOM 0 HB VAL A 28 22.734 12.321 25.403 1.00 33.20 H new ATOM 0 HG11 VAL A 28 21.801 10.354 26.568 1.00 5.44 H new ATOM 0 HG12 VAL A 28 23.210 11.028 27.421 1.00 5.44 H new ATOM 0 HG13 VAL A 28 21.568 11.340 28.031 1.00 5.44 H new ATOM 0 HG21 VAL A 28 20.324 11.814 25.231 1.00 14.44 H new ATOM 0 HG22 VAL A 28 20.007 12.882 26.618 1.00 14.44 H new ATOM 0 HG23 VAL A 28 20.649 13.558 25.102 1.00 14.44 H new