USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 23 THR OG1 : rot -106:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -2.064 6.551 -5.913 1.00 71.21 N ATOM 139 CA GLY A 18 -2.653 5.538 -6.769 1.00 2.12 C ATOM 140 C GLY A 18 -3.239 6.122 -8.039 1.00 24.23 C ATOM 141 O GLY A 18 -3.113 7.319 -8.295 1.00 20.24 O ATOM 0 HA2 GLY A 18 -1.894 4.800 -7.029 1.00 2.12 H new ATOM 0 HA3 GLY A 18 -3.434 5.012 -6.220 1.00 2.12 H new ATOM 145 N SER A 19 -3.881 5.275 -8.837 1.00 34.54 N ATOM 146 CA SER A 19 -4.484 5.713 -10.091 1.00 72.32 C ATOM 147 C SER A 19 -5.631 4.791 -10.494 1.00 15.45 C ATOM 148 O SER A 19 -6.616 5.229 -11.084 1.00 42.13 O ATOM 149 CB SER A 19 -3.432 5.753 -11.201 1.00 23.13 C ATOM 150 OG SER A 19 -3.553 4.632 -12.059 1.00 53.23 O ATOM 0 H SER A 19 -3.997 4.281 -8.638 1.00 34.54 H new ATOM 0 HA SER A 19 -4.883 6.716 -9.942 1.00 72.32 H new ATOM 0 HB2 SER A 19 -3.543 6.671 -11.779 1.00 23.13 H new ATOM 0 HB3 SER A 19 -2.435 5.772 -10.761 1.00 23.13 H new ATOM 0 HG SER A 19 -2.871 4.682 -12.761 1.00 53.23 H new ATOM 156 N GLY A 20 -5.491 3.508 -10.171 1.00 31.21 N ATOM 157 CA GLY A 20 -6.521 2.543 -10.507 1.00 55.21 C ATOM 158 C GLY A 20 -6.586 1.397 -9.517 1.00 54.13 C ATOM 159 O GLY A 20 -7.403 1.409 -8.597 1.00 72.44 O ATOM 0 H GLY A 20 -4.683 3.121 -9.683 1.00 31.21 H new ATOM 0 HA2 GLY A 20 -7.488 3.045 -10.541 1.00 55.21 H new ATOM 0 HA3 GLY A 20 -6.332 2.147 -11.505 1.00 55.21 H new ATOM 163 N TRP A 21 -5.725 0.404 -9.706 1.00 11.14 N ATOM 164 CA TRP A 21 -5.689 -0.756 -8.823 1.00 3.11 C ATOM 165 C TRP A 21 -5.333 -0.345 -7.398 1.00 20.34 C ATOM 166 O TRP A 21 -5.691 -1.027 -6.438 1.00 70.10 O ATOM 167 CB TRP A 21 -4.679 -1.784 -9.338 1.00 62.34 C ATOM 168 CG TRP A 21 -3.533 -1.169 -10.081 1.00 12.44 C ATOM 169 CD1 TRP A 21 -2.818 -0.064 -9.716 1.00 42.35 C ATOM 170 CD2 TRP A 21 -2.969 -1.623 -11.316 1.00 73.20 C ATOM 171 NE1 TRP A 21 -1.845 0.196 -10.651 1.00 53.32 N ATOM 172 CE2 TRP A 21 -1.915 -0.747 -11.641 1.00 44.21 C ATOM 173 CE3 TRP A 21 -3.251 -2.687 -12.178 1.00 15.32 C ATOM 174 CZ2 TRP A 21 -1.146 -0.902 -12.791 1.00 61.34 C ATOM 175 CZ3 TRP A 21 -2.486 -2.840 -13.319 1.00 44.31 C ATOM 176 CH2 TRP A 21 -1.444 -1.953 -13.617 1.00 10.43 C ATOM 0 H TRP A 21 -5.042 0.379 -10.463 1.00 11.14 H new ATOM 0 HA TRP A 21 -6.682 -1.205 -8.814 1.00 3.11 H new ATOM 0 HB2 TRP A 21 -4.291 -2.356 -8.495 1.00 62.34 H new ATOM 0 HB3 TRP A 21 -5.191 -2.489 -9.993 1.00 62.34 H new ATOM 0 HD1 TRP A 21 -2.992 0.519 -8.824 1.00 42.35 H new ATOM 0 HE1 TRP A 21 -1.178 0.967 -10.613 1.00 53.32 H new ATOM 0 HE3 TRP A 21 -4.052 -3.377 -11.956 1.00 15.32 H new ATOM 0 HZ2 TRP A 21 -0.343 -0.218 -13.023 1.00 61.34 H new ATOM 0 HZ3 TRP A 21 -2.695 -3.658 -13.992 1.00 44.31 H new ATOM 0 HH2 TRP A 21 -0.864 -2.101 -14.516 1.00 10.43 H new ATOM 187 N LEU A 22 -4.628 0.773 -7.269 1.00 40.42 N ATOM 188 CA LEU A 22 -4.224 1.275 -5.960 1.00 70.40 C ATOM 189 C LEU A 22 -5.434 1.750 -5.162 1.00 32.32 C ATOM 190 O LEU A 22 -5.295 2.283 -4.061 1.00 44.04 O ATOM 191 CB LEU A 22 -3.222 2.419 -6.118 1.00 5.20 C ATOM 192 CG LEU A 22 -1.836 2.032 -6.635 1.00 2.44 C ATOM 193 CD1 LEU A 22 -1.611 0.535 -6.487 1.00 23.55 C ATOM 194 CD2 LEU A 22 -1.669 2.458 -8.086 1.00 42.42 C ATOM 0 H LEU A 22 -4.324 1.349 -8.054 1.00 40.42 H new ATOM 0 HA LEU A 22 -3.751 0.458 -5.415 1.00 70.40 H new ATOM 0 HB2 LEU A 22 -3.648 3.157 -6.798 1.00 5.20 H new ATOM 0 HB3 LEU A 22 -3.103 2.907 -5.151 1.00 5.20 H new ATOM 0 HG LEU A 22 -1.088 2.552 -6.037 1.00 2.44 H new ATOM 0 HD11 LEU A 22 -0.620 0.277 -6.860 1.00 23.55 H new ATOM 0 HD12 LEU A 22 -1.686 0.258 -5.436 1.00 23.55 H new ATOM 0 HD13 LEU A 22 -2.365 -0.005 -7.059 1.00 23.55 H new ATOM 0 HD21 LEU A 22 -0.677 2.174 -8.437 1.00 42.42 H new ATOM 0 HD22 LEU A 22 -2.425 1.966 -8.699 1.00 42.42 H new ATOM 0 HD23 LEU A 22 -1.786 3.539 -8.164 1.00 42.42 H new ATOM 206 N THR A 23 -6.622 1.551 -5.724 1.00 41.51 N ATOM 207 CA THR A 23 -7.857 1.958 -5.065 1.00 55.14 C ATOM 208 C THR A 23 -8.233 0.985 -3.954 1.00 50.20 C ATOM 209 O THR A 23 -9.365 0.984 -3.472 1.00 1.41 O ATOM 210 CB THR A 23 -9.024 2.051 -6.066 1.00 21.22 C ATOM 211 OG1 THR A 23 -9.149 0.821 -6.789 1.00 0.43 O ATOM 212 CG2 THR A 23 -8.810 3.198 -7.042 1.00 0.43 C ATOM 0 H THR A 23 -6.755 1.110 -6.634 1.00 41.51 H new ATOM 0 HA THR A 23 -7.676 2.944 -4.636 1.00 55.14 H new ATOM 0 HB THR A 23 -9.940 2.238 -5.505 1.00 21.22 H new ATOM 0 HG1 THR A 23 -8.823 0.945 -7.705 1.00 0.43 H new ATOM 0 HG21 THR A 23 -9.647 3.244 -7.739 1.00 0.43 H new ATOM 0 HG22 THR A 23 -8.744 4.137 -6.492 1.00 0.43 H new ATOM 0 HG23 THR A 23 -7.885 3.037 -7.596 1.00 0.43 H new ATOM 220 N GLY A 24 -7.274 0.157 -3.549 1.00 70.14 N ATOM 221 CA GLY A 24 -7.526 -0.810 -2.495 1.00 33.43 C ATOM 222 C GLY A 24 -7.327 -2.239 -2.961 1.00 50.42 C ATOM 223 O GLY A 24 -8.211 -3.081 -2.796 1.00 3.14 O ATOM 0 H GLY A 24 -6.328 0.138 -3.931 1.00 70.14 H new ATOM 0 HA2 GLY A 24 -6.861 -0.609 -1.655 1.00 33.43 H new ATOM 0 HA3 GLY A 24 -8.546 -0.688 -2.131 1.00 33.43 H new ATOM 227 N TRP A 25 -6.167 -2.513 -3.544 1.00 20.14 N ATOM 228 CA TRP A 25 -5.856 -3.851 -4.037 1.00 43.12 C ATOM 229 C TRP A 25 -4.525 -4.341 -3.479 1.00 73.12 C ATOM 230 O TRP A 25 -3.740 -4.975 -4.185 1.00 71.32 O ATOM 231 CB TRP A 25 -5.816 -3.857 -5.566 1.00 33.31 C ATOM 232 CG TRP A 25 -4.453 -3.576 -6.125 1.00 60.22 C ATOM 233 CD1 TRP A 25 -3.663 -2.496 -5.855 1.00 42.45 C ATOM 234 CD2 TRP A 25 -3.723 -4.388 -7.052 1.00 64.24 C ATOM 235 NE1 TRP A 25 -2.485 -2.588 -6.557 1.00 44.12 N ATOM 236 CE2 TRP A 25 -2.498 -3.739 -7.298 1.00 73.31 C ATOM 237 CE3 TRP A 25 -3.986 -5.600 -7.696 1.00 1.24 C ATOM 238 CZ2 TRP A 25 -1.539 -4.263 -8.161 1.00 44.25 C ATOM 239 CZ3 TRP A 25 -3.033 -6.118 -8.552 1.00 21.53 C ATOM 240 CH2 TRP A 25 -1.822 -5.451 -8.778 1.00 22.43 C ATOM 0 H TRP A 25 -5.425 -1.828 -3.688 1.00 20.14 H new ATOM 0 HA TRP A 25 -6.641 -4.527 -3.699 1.00 43.12 H new ATOM 0 HB2 TRP A 25 -6.156 -4.827 -5.928 1.00 33.31 H new ATOM 0 HB3 TRP A 25 -6.517 -3.112 -5.944 1.00 33.31 H new ATOM 0 HD1 TRP A 25 -3.925 -1.688 -5.188 1.00 42.45 H new ATOM 0 HE1 TRP A 25 -1.724 -1.909 -6.530 1.00 44.12 H new ATOM 0 HE3 TRP A 25 -4.916 -6.122 -7.528 1.00 1.24 H new ATOM 0 HZ2 TRP A 25 -0.605 -3.750 -8.337 1.00 44.25 H new ATOM 0 HZ3 TRP A 25 -3.225 -7.054 -9.056 1.00 21.53 H new ATOM 0 HH2 TRP A 25 -1.098 -5.883 -9.452 1.00 22.43 H new ATOM 251 N LEU A 26 -4.276 -4.044 -2.208 1.00 4.32 N ATOM 252 CA LEU A 26 -3.038 -4.455 -1.555 1.00 21.21 C ATOM 253 C LEU A 26 -3.285 -4.803 -0.090 1.00 23.21 C ATOM 254 O LEU A 26 -4.290 -4.411 0.505 1.00 33.04 O ATOM 255 CB LEU A 26 -1.991 -3.346 -1.659 1.00 2.30 C ATOM 256 CG LEU A 26 -2.502 -1.919 -1.459 1.00 33.43 C ATOM 257 CD1 LEU A 26 -3.202 -1.422 -2.715 1.00 74.34 C ATOM 258 CD2 LEU A 26 -3.438 -1.851 -0.262 1.00 3.20 C ATOM 0 H LEU A 26 -4.915 -3.520 -1.610 1.00 4.32 H new ATOM 0 HA LEU A 26 -2.666 -5.345 -2.063 1.00 21.21 H new ATOM 0 HB2 LEU A 26 -1.213 -3.538 -0.921 1.00 2.30 H new ATOM 0 HB3 LEU A 26 -1.522 -3.408 -2.641 1.00 2.30 H new ATOM 0 HG LEU A 26 -1.647 -1.271 -1.264 1.00 33.43 H new ATOM 0 HD11 LEU A 26 -3.559 -0.405 -2.554 1.00 74.34 H new ATOM 0 HD12 LEU A 26 -2.502 -1.433 -3.550 1.00 74.34 H new ATOM 0 HD13 LEU A 26 -4.047 -2.072 -2.942 1.00 74.34 H new ATOM 0 HD21 LEU A 26 -3.792 -0.828 -0.135 1.00 3.20 H new ATOM 0 HD22 LEU A 26 -4.289 -2.512 -0.428 1.00 3.20 H new ATOM 0 HD23 LEU A 26 -2.905 -2.165 0.635 1.00 3.20 H new ATOM 270 N PRO A 27 -2.348 -5.552 0.507 1.00 14.53 N ATOM 271 CA PRO A 27 -2.439 -5.966 1.910 1.00 12.41 C ATOM 272 C PRO A 27 -2.257 -4.797 2.872 1.00 73.00 C ATOM 273 O PRO A 27 -2.288 -3.634 2.467 1.00 73.55 O ATOM 274 CB PRO A 27 -1.290 -6.967 2.061 1.00 63.24 C ATOM 275 CG PRO A 27 -0.311 -6.581 1.008 1.00 2.24 C ATOM 276 CD PRO A 27 -1.124 -6.054 -0.142 1.00 62.31 C ATOM 0 HA PRO A 27 -3.418 -6.381 2.149 1.00 12.41 H new ATOM 0 HB2 PRO A 27 -0.845 -6.912 3.055 1.00 63.24 H new ATOM 0 HB3 PRO A 27 -1.637 -7.991 1.923 1.00 63.24 H new ATOM 0 HG2 PRO A 27 0.380 -5.823 1.377 1.00 2.24 H new ATOM 0 HG3 PRO A 27 0.290 -7.437 0.701 1.00 2.24 H new ATOM 0 HD2 PRO A 27 -0.599 -5.262 -0.676 1.00 62.31 H new ATOM 0 HD3 PRO A 27 -1.346 -6.836 -0.869 1.00 62.31 H new