USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0332 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.058 0.986 14.721 1.00 2.13 N ATOM 87 CA TRP A 9 -15.399 -0.265 14.053 1.00 51.52 C ATOM 88 C TRP A 9 -15.877 -0.007 12.628 1.00 62.31 C ATOM 89 O TRP A 9 -15.432 -0.663 11.685 1.00 51.31 O ATOM 90 CB TRP A 9 -16.479 -1.009 14.839 1.00 13.15 C ATOM 91 CG TRP A 9 -15.955 -1.694 16.065 1.00 35.31 C ATOM 92 CD1 TRP A 9 -16.283 -1.418 17.362 1.00 71.12 C ATOM 93 CD2 TRP A 9 -15.010 -2.768 16.108 1.00 23.32 C ATOM 94 NE1 TRP A 9 -15.598 -2.256 18.208 1.00 0.15 N ATOM 95 CE2 TRP A 9 -14.811 -3.094 17.464 1.00 22.11 C ATOM 96 CE3 TRP A 9 -14.313 -3.488 15.134 1.00 53.15 C ATOM 97 CZ2 TRP A 9 -13.944 -4.107 17.867 1.00 40.43 C ATOM 98 CZ3 TRP A 9 -13.453 -4.492 15.535 1.00 71.23 C ATOM 99 CH2 TRP A 9 -13.275 -4.795 16.891 1.00 1.33 C ATOM 0 HA TRP A 9 -14.501 -0.882 14.010 1.00 51.52 H new ATOM 0 HB2 TRP A 9 -17.257 -0.304 15.130 1.00 13.15 H new ATOM 0 HB3 TRP A 9 -16.946 -1.749 14.189 1.00 13.15 H new ATOM 0 HD1 TRP A 9 -16.978 -0.654 17.676 1.00 71.12 H new ATOM 0 HE1 TRP A 9 -15.665 -2.254 19.226 1.00 0.15 H new ATOM 0 HE3 TRP A 9 -14.444 -3.263 14.086 1.00 53.15 H new ATOM 0 HZ2 TRP A 9 -13.805 -4.341 18.912 1.00 40.43 H new ATOM 0 HZ3 TRP A 9 -12.908 -5.053 14.790 1.00 71.23 H new ATOM 0 HH2 TRP A 9 -12.597 -5.587 17.172 1.00 1.33 H new ATOM 110 N THR A 10 -16.785 0.951 12.477 1.00 55.43 N ATOM 111 CA THR A 10 -17.324 1.294 11.167 1.00 41.24 C ATOM 112 C THR A 10 -16.208 1.477 10.144 1.00 31.31 C ATOM 113 O THR A 10 -16.171 0.792 9.121 1.00 12.13 O ATOM 114 CB THR A 10 -18.167 2.582 11.225 1.00 2.21 C ATOM 115 OG1 THR A 10 -19.241 2.423 12.158 1.00 32.42 O ATOM 116 CG2 THR A 10 -18.727 2.925 9.853 1.00 42.30 C ATOM 0 H THR A 10 -17.163 1.504 13.246 1.00 55.43 H new ATOM 0 HA THR A 10 -17.962 0.465 10.861 1.00 41.24 H new ATOM 0 HB THR A 10 -17.521 3.398 11.550 1.00 2.21 H new ATOM 0 HG1 THR A 10 -19.771 3.247 12.190 1.00 32.42 H new ATOM 0 HG21 THR A 10 -19.319 3.838 9.919 1.00 42.30 H new ATOM 0 HG22 THR A 10 -17.906 3.075 9.152 1.00 42.30 H new ATOM 0 HG23 THR A 10 -19.358 2.108 9.503 1.00 42.30 H new ATOM 124 N CYS A 11 -15.299 2.404 10.427 1.00 61.44 N ATOM 125 CA CYS A 11 -14.181 2.677 9.532 1.00 62.52 C ATOM 126 C CYS A 11 -13.394 1.402 9.240 1.00 1.01 C ATOM 127 O CYS A 11 -12.918 1.196 8.123 1.00 11.22 O ATOM 128 CB CYS A 11 -13.256 3.731 10.144 1.00 73.04 C ATOM 129 SG CYS A 11 -14.032 5.365 10.358 1.00 1.32 S ATOM 0 H CYS A 11 -15.315 2.979 11.269 1.00 61.44 H new ATOM 0 HA CYS A 11 -14.584 3.058 8.593 1.00 62.52 H new ATOM 0 HB2 CYS A 11 -12.909 3.375 11.114 1.00 73.04 H new ATOM 0 HB3 CYS A 11 -12.376 3.839 9.510 1.00 73.04 H new ATOM 0 HG CYS A 11 -13.173 6.188 10.884 1.00 1.32 H new ATOM 134 N ILE A 12 -13.262 0.551 10.252 1.00 63.55 N ATOM 135 CA ILE A 12 -12.534 -0.704 10.103 1.00 12.13 C ATOM 136 C ILE A 12 -13.204 -1.609 9.075 1.00 22.52 C ATOM 137 O ILE A 12 -12.671 -1.819 7.980 1.00 33.32 O ATOM 138 CB ILE A 12 -12.430 -1.456 11.443 1.00 34.11 C ATOM 139 CG1 ILE A 12 -11.277 -0.897 12.279 1.00 61.23 C ATOM 140 CG2 ILE A 12 -12.242 -2.946 11.201 1.00 74.33 C ATOM 141 CD1 ILE A 12 -11.644 -0.647 13.725 1.00 52.24 C ATOM 0 H ILE A 12 -13.649 0.707 11.183 1.00 63.55 H new ATOM 0 HA ILE A 12 -11.531 -0.449 9.760 1.00 12.13 H new ATOM 0 HB ILE A 12 -13.358 -1.312 11.996 1.00 34.11 H new ATOM 0 HG12 ILE A 12 -10.440 -1.594 12.240 1.00 61.23 H new ATOM 0 HG13 ILE A 12 -10.935 0.037 11.833 1.00 61.23 H new ATOM 0 HG21 ILE A 12 -12.170 -3.464 12.157 1.00 74.33 H new ATOM 0 HG22 ILE A 12 -13.093 -3.334 10.641 1.00 74.33 H new ATOM 0 HG23 ILE A 12 -11.328 -3.109 10.630 1.00 74.33 H new ATOM 0 HD11 ILE A 12 -10.779 -0.251 14.257 1.00 52.24 H new ATOM 0 HD12 ILE A 12 -12.460 0.073 13.774 1.00 52.24 H new ATOM 0 HD13 ILE A 12 -11.958 -1.583 14.188 1.00 52.24 H new ATOM 164 N ALA A 14 -15.576 -1.293 6.950 1.00 72.34 N ATOM 165 CA ALA A 14 -15.847 -0.761 5.620 1.00 72.21 C ATOM 166 C ALA A 14 -14.591 -0.777 4.756 1.00 41.22 C ATOM 167 O ALA A 14 -14.635 -1.157 3.587 1.00 44.14 O ATOM 168 CB ALA A 14 -16.404 0.651 5.720 1.00 3.40 C ATOM 0 HA ALA A 14 -16.591 -1.400 5.144 1.00 72.21 H new ATOM 0 HB1 ALA A 14 -16.602 1.036 4.720 1.00 3.40 H new ATOM 0 HB2 ALA A 14 -17.331 0.637 6.293 1.00 3.40 H new ATOM 0 HB3 ALA A 14 -15.679 1.294 6.219 1.00 3.40 H new ATOM 174 N GLY A 15 -13.471 -0.360 5.340 1.00 72.24 N ATOM 175 CA GLY A 15 -12.218 -0.334 4.607 1.00 14.45 C ATOM 176 C GLY A 15 -11.676 -1.723 4.337 1.00 44.23 C ATOM 177 O GLY A 15 -11.284 -2.036 3.212 1.00 30.14 O ATOM 0 H GLY A 15 -13.409 -0.040 6.307 1.00 72.24 H new ATOM 0 HA2 GLY A 15 -12.365 0.186 3.660 1.00 14.45 H new ATOM 0 HA3 GLY A 15 -11.481 0.237 5.173 1.00 14.45 H new ATOM 181 N VAL A 16 -11.650 -2.558 5.370 1.00 30.42 N ATOM 182 CA VAL A 16 -11.150 -3.922 5.239 1.00 53.21 C ATOM 183 C VAL A 16 -11.795 -4.631 4.053 1.00 24.33 C ATOM 184 O VAL A 16 -11.105 -5.275 3.255 1.00 33.10 O ATOM 185 CB VAL A 16 -11.411 -4.741 6.517 1.00 53.21 C ATOM 186 CG1 VAL A 16 -11.090 -6.209 6.285 1.00 22.32 C ATOM 187 CG2 VAL A 16 -10.602 -4.186 7.679 1.00 23.12 C ATOM 0 H VAL A 16 -11.969 -2.314 6.308 1.00 30.42 H new ATOM 0 HA VAL A 16 -10.075 -3.851 5.076 1.00 53.21 H new ATOM 0 HB VAL A 16 -12.468 -4.661 6.770 1.00 53.21 H new ATOM 0 HG11 VAL A 16 -11.280 -6.772 7.199 1.00 22.32 H new ATOM 0 HG12 VAL A 16 -11.718 -6.596 5.483 1.00 22.32 H new ATOM 0 HG13 VAL A 16 -10.041 -6.313 6.007 1.00 22.32 H new ATOM 0 HG21 VAL A 16 -10.798 -4.776 8.574 1.00 23.12 H new ATOM 0 HG22 VAL A 16 -9.540 -4.234 7.439 1.00 23.12 H new ATOM 0 HG23 VAL A 16 -10.887 -3.149 7.858 1.00 23.12 H new ATOM 233 N ALA A 20 -9.560 -6.615 0.904 1.00 44.55 N ATOM 234 CA ALA A 20 -9.665 -8.060 0.750 1.00 24.22 C ATOM 235 C ALA A 20 -10.411 -8.424 -0.529 1.00 44.10 C ATOM 236 O ALA A 20 -10.569 -9.601 -0.853 1.00 53.22 O ATOM 237 CB ALA A 20 -10.358 -8.670 1.959 1.00 30.24 C ATOM 0 HA ALA A 20 -8.656 -8.467 0.679 1.00 24.22 H new ATOM 0 HB1 ALA A 20 -10.430 -9.750 1.831 1.00 30.24 H new ATOM 0 HB2 ALA A 20 -9.783 -8.449 2.858 1.00 30.24 H new ATOM 0 HB3 ALA A 20 -11.359 -8.249 2.056 1.00 30.24 H new ATOM 243 N SER A 21 -10.867 -7.406 -1.252 1.00 33.30 N ATOM 244 CA SER A 21 -11.601 -7.619 -2.494 1.00 61.40 C ATOM 245 C SER A 21 -10.643 -7.769 -3.672 1.00 20.20 C ATOM 246 O SER A 21 -10.781 -8.682 -4.487 1.00 63.23 O ATOM 247 CB SER A 21 -12.563 -6.457 -2.749 1.00 23.32 C ATOM 248 OG SER A 21 -13.885 -6.925 -2.952 1.00 41.24 O ATOM 0 H SER A 21 -10.741 -6.426 -0.999 1.00 33.30 H new ATOM 0 HA SER A 21 -12.175 -8.541 -2.395 1.00 61.40 H new ATOM 0 HB2 SER A 21 -12.543 -5.771 -1.902 1.00 23.32 H new ATOM 0 HB3 SER A 21 -12.235 -5.894 -3.623 1.00 23.32 H new ATOM 0 HG SER A 21 -14.481 -6.163 -3.111 1.00 41.24 H new ATOM 254 N LEU A 22 -9.672 -6.866 -3.755 1.00 20.50 N ATOM 255 CA LEU A 22 -8.689 -6.897 -4.833 1.00 14.51 C ATOM 256 C LEU A 22 -7.274 -7.013 -4.276 1.00 70.14 C ATOM 257 O LEU A 22 -6.489 -7.853 -4.717 1.00 72.33 O ATOM 258 CB LEU A 22 -8.809 -5.638 -5.694 1.00 11.11 C ATOM 259 CG LEU A 22 -10.228 -5.118 -5.929 1.00 62.13 C ATOM 260 CD1 LEU A 22 -10.203 -3.878 -6.809 1.00 42.10 C ATOM 261 CD2 LEU A 22 -11.095 -6.201 -6.555 1.00 13.41 C ATOM 0 H LEU A 22 -9.544 -6.104 -3.089 1.00 20.50 H new ATOM 0 HA LEU A 22 -8.889 -7.773 -5.450 1.00 14.51 H new ATOM 0 HB2 LEU A 22 -8.226 -4.845 -5.226 1.00 11.11 H new ATOM 0 HB3 LEU A 22 -8.352 -5.840 -6.663 1.00 11.11 H new ATOM 0 HG LEU A 22 -10.659 -4.846 -4.966 1.00 62.13 H new ATOM 0 HD11 LEU A 22 -11.221 -3.522 -6.965 1.00 42.10 H new ATOM 0 HD12 LEU A 22 -9.617 -3.098 -6.322 1.00 42.10 H new ATOM 0 HD13 LEU A 22 -9.753 -4.123 -7.771 1.00 42.10 H new ATOM 0 HD21 LEU A 22 -12.101 -5.814 -6.715 1.00 13.41 H new ATOM 0 HD22 LEU A 22 -10.666 -6.504 -7.510 1.00 13.41 H new ATOM 0 HD23 LEU A 22 -11.139 -7.062 -5.888 1.00 13.41 H new ATOM 273 N CYS A 23 -6.955 -6.166 -3.304 1.00 4.12 N ATOM 274 CA CYS A 23 -5.635 -6.174 -2.685 1.00 2.03 C ATOM 275 C CYS A 23 -4.997 -7.557 -2.781 1.00 35.24 C ATOM 276 O CYS A 23 -5.560 -8.559 -2.339 1.00 73.43 O ATOM 277 CB CYS A 23 -5.733 -5.746 -1.219 1.00 72.21 C ATOM 278 SG CYS A 23 -6.451 -4.090 -0.975 1.00 1.24 S ATOM 0 H CYS A 23 -7.593 -5.465 -2.927 1.00 4.12 H new ATOM 0 HA CYS A 23 -5.005 -5.465 -3.222 1.00 2.03 H new ATOM 0 HB2 CYS A 23 -6.336 -6.475 -0.678 1.00 72.21 H new ATOM 0 HB3 CYS A 23 -4.736 -5.767 -0.778 1.00 72.21 H new ATOM 0 HG CYS A 23 -6.494 -3.819 0.296 1.00 1.24 H new ATOM 283 N PRO A 24 -3.794 -7.615 -3.371 1.00 14.32 N ATOM 284 CA PRO A 24 -3.054 -8.869 -3.538 1.00 3.41 C ATOM 285 C PRO A 24 -2.998 -9.685 -2.251 1.00 74.23 C ATOM 286 O PRO A 24 -2.730 -9.147 -1.176 1.00 53.54 O ATOM 287 CB PRO A 24 -1.651 -8.402 -3.936 1.00 13.23 C ATOM 288 CG PRO A 24 -1.861 -7.070 -4.570 1.00 61.42 C ATOM 289 CD PRO A 24 -3.064 -6.460 -3.920 1.00 13.21 C ATOM 0 HA PRO A 24 -3.524 -9.525 -4.270 1.00 3.41 H new ATOM 0 HB2 PRO A 24 -0.997 -8.328 -3.067 1.00 13.23 H new ATOM 0 HB3 PRO A 24 -1.183 -9.101 -4.629 1.00 13.23 H new ATOM 0 HG2 PRO A 24 -0.985 -6.435 -4.433 1.00 61.42 H new ATOM 0 HG3 PRO A 24 -2.014 -7.174 -5.644 1.00 61.42 H new ATOM 0 HD2 PRO A 24 -2.781 -5.757 -3.136 1.00 13.21 H new ATOM 0 HD3 PRO A 24 -3.670 -5.909 -4.639 1.00 13.21 H new