USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 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 11 HIS :FLIP no HD1:sc= -0.65 F(o=-1.3,f=-0.65) USER MOD Single : A 17 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.55) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 22 ASN : amide:sc= -1.35 X(o=-1.3,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.673 12.150 -2.387 1.00 0.00 N ATOM 120 CA GLY A 8 54.247 12.438 -1.058 1.00 0.00 C ATOM 121 C GLY A 8 52.813 12.023 -0.810 1.00 0.00 C ATOM 122 O GLY A 8 51.905 12.853 -0.766 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.899 11.924 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.351 13.506 -0.869 1.00 0.00 H new ATOM 126 N ALA A 9 52.624 10.718 -0.652 1.00 0.00 N ATOM 127 CA ALA A 9 51.305 10.161 -0.411 1.00 0.00 C ATOM 128 C ALA A 9 50.348 10.573 -1.519 1.00 0.00 C ATOM 129 O ALA A 9 49.342 11.229 -1.259 1.00 0.00 O ATOM 130 CB ALA A 9 50.781 10.633 0.936 1.00 0.00 C ATOM 0 H ALA A 9 53.373 10.026 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 9 51.379 9.074 -0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.791 10.211 1.110 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.458 10.306 1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.717 11.721 0.941 1.00 0.00 H new ATOM 136 N ILE A 10 50.675 10.182 -2.753 1.00 0.00 N ATOM 137 CA ILE A 10 49.856 10.510 -3.927 1.00 0.00 C ATOM 138 C ILE A 10 49.898 12.025 -4.180 1.00 0.00 C ATOM 139 O ILE A 10 50.446 12.474 -5.188 1.00 0.00 O ATOM 140 CB ILE A 10 48.373 9.972 -3.762 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.209 8.626 -4.517 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.309 10.979 -4.257 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.007 8.851 -6.027 1.00 0.00 C ATOM 0 H ILE A 10 51.508 9.633 -2.968 1.00 0.00 H new ATOM 0 HA ILE A 10 50.270 10.009 -4.802 1.00 0.00 H new ATOM 0 HB ILE A 10 48.207 9.828 -2.694 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.091 8.006 -4.355 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.357 8.081 -4.111 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.314 10.555 -4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.391 11.905 -3.687 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.470 11.188 -5.315 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.895 7.889 -6.527 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.111 9.450 -6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.872 9.374 -6.436 1.00 0.00 H new ATOM 155 N HIS A 11 49.327 12.805 -3.267 1.00 0.00 N ATOM 156 CA HIS A 11 49.308 14.262 -3.397 1.00 0.00 C ATOM 157 C HIS A 11 49.407 14.898 -2.018 1.00 0.00 C ATOM 158 O HIS A 11 49.447 16.121 -1.885 1.00 0.00 O ATOM 159 CB HIS A 11 48.014 14.711 -4.078 1.00 0.00 C ATOM 160 CG HIS A 11 48.024 16.206 -4.239 1.00 0.00 C ATOM 161 ND1 HIS A 11 47.477 17.214 -3.483 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 48.663 16.831 -5.297 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 47.771 18.445 -4.062 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 48.487 18.157 -5.152 1.00 0.00 N flip ATOM 0 H HIS A 11 48.870 12.453 -2.426 1.00 0.00 H new ATOM 0 HA HIS A 11 50.157 14.576 -4.005 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.917 14.230 -5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.153 14.404 -3.484 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.204 16.343 -6.094 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.482 19.423 -3.706 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.855 18.857 -5.796 1.00 0.00 H new ATOM 172 N GLY A 12 49.449 14.046 -0.990 1.00 0.00 N ATOM 173 CA GLY A 12 49.547 14.503 0.396 1.00 0.00 C ATOM 174 C GLY A 12 48.418 13.963 1.250 1.00 0.00 C ATOM 175 O GLY A 12 48.002 14.598 2.219 1.00 0.00 O ATOM 0 H GLY A 12 49.416 13.032 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.502 14.188 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.532 15.593 0.421 1.00 0.00 H new ATOM 179 N GLY A 13 47.918 12.785 0.891 1.00 0.00 N ATOM 180 CA GLY A 13 46.835 12.172 1.639 1.00 0.00 C ATOM 181 C GLY A 13 45.612 13.066 1.701 1.00 0.00 C ATOM 182 O GLY A 13 45.360 13.719 2.713 1.00 0.00 O ATOM 0 H GLY A 13 48.245 12.242 0.092 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.567 11.222 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.173 11.950 2.651 1.00 0.00 H new ATOM 186 N ARG A 14 44.852 13.093 0.612 1.00 0.00 N ATOM 187 CA ARG A 14 43.649 13.917 0.551 1.00 0.00 C ATOM 188 C ARG A 14 42.831 13.548 -0.688 1.00 0.00 C ATOM 189 O ARG A 14 41.613 13.386 -0.619 1.00 0.00 O ATOM 190 CB ARG A 14 44.047 15.411 0.513 1.00 0.00 C ATOM 191 CG ARG A 14 42.956 16.285 1.153 1.00 0.00 C ATOM 192 CD ARG A 14 41.612 16.078 0.439 1.00 0.00 C ATOM 193 NE ARG A 14 40.737 17.259 0.684 1.00 0.00 N ATOM 194 CZ ARG A 14 39.587 17.355 0.076 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.540 17.697 -1.183 1.00 0.00 N ATOM 196 NH2 ARG A 14 38.483 17.109 0.727 1.00 0.00 N ATOM 0 H ARG A 14 45.045 12.558 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 14 43.038 13.738 1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.990 15.554 1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.209 15.722 -0.519 1.00 0.00 H new ATOM 0 HG2 ARG A 14 42.855 16.036 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 14 43.245 17.335 1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.772 15.945 -0.631 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.129 15.171 0.804 1.00 0.00 H new ATOM 0 HE ARG A 14 41.037 17.992 1.327 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.403 17.889 -1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.640 17.772 -1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 14 38.520 16.842 1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 14 37.583 17.184 0.252 1.00 0.00 H new ATOM 210 N PHE A 15 43.516 13.416 -1.820 1.00 0.00 N ATOM 211 CA PHE A 15 42.850 13.068 -3.071 1.00 0.00 C ATOM 212 C PHE A 15 41.925 11.868 -2.878 1.00 0.00 C ATOM 213 O PHE A 15 40.800 11.860 -3.380 1.00 0.00 O ATOM 214 CB PHE A 15 43.888 12.762 -4.152 1.00 0.00 C ATOM 215 CG PHE A 15 43.188 12.543 -5.474 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.029 13.618 -6.377 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.692 11.263 -5.808 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.375 13.414 -7.610 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.039 11.059 -7.043 1.00 0.00 C ATOM 220 CZ PHE A 15 41.880 12.134 -7.944 1.00 0.00 C ATOM 0 H PHE A 15 44.525 13.544 -1.897 1.00 0.00 H new ATOM 0 HA PHE A 15 42.247 13.919 -3.386 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.596 13.586 -4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.461 11.876 -3.880 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.409 14.597 -6.123 1.00 0.00 H new ATOM 0 HD2 PHE A 15 42.812 10.440 -5.119 1.00 0.00 H new ATOM 0 HE1 PHE A 15 42.253 14.237 -8.299 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.661 10.080 -7.299 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.380 11.978 -8.888 1.00 0.00 H new ATOM 230 N ILE A 16 42.390 10.859 -2.142 1.00 0.00 N ATOM 231 CA ILE A 16 41.562 9.681 -1.899 1.00 0.00 C ATOM 232 C ILE A 16 40.352 10.083 -1.058 1.00 0.00 C ATOM 233 O ILE A 16 39.257 10.273 -1.586 1.00 0.00 O ATOM 234 CB ILE A 16 42.344 8.558 -1.163 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.410 7.962 -2.101 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.370 7.440 -0.737 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.463 9.021 -2.472 1.00 0.00 C ATOM 0 H ILE A 16 43.315 10.833 -1.713 1.00 0.00 H new ATOM 0 HA ILE A 16 41.248 9.289 -2.867 1.00 0.00 H new ATOM 0 HB ILE A 16 42.827 8.982 -0.283 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.895 7.114 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.934 7.583 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.922 6.654 -0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.614 7.851 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.885 7.024 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.206 8.578 -3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.977 9.856 -2.977 1.00 0.00 H new ATOM 0 HD13 ILE A 16 44.953 9.380 -1.567 1.00 0.00 H new ATOM 249 N HIS A 17 40.554 10.215 0.251 1.00 0.00 N ATOM 250 CA HIS A 17 39.462 10.599 1.135 1.00 0.00 C ATOM 251 C HIS A 17 39.983 10.946 2.524 1.00 0.00 C ATOM 252 O HIS A 17 39.568 10.346 3.512 1.00 0.00 O ATOM 253 CB HIS A 17 38.449 9.458 1.239 1.00 0.00 C ATOM 254 CG HIS A 17 37.241 9.928 2.002 1.00 0.00 C ATOM 255 ND1 HIS A 17 36.630 11.144 1.742 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.520 9.354 3.020 1.00 0.00 C ATOM 257 CE1 HIS A 17 35.590 11.263 2.587 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.477 10.200 3.387 1.00 0.00 N ATOM 0 H HIS A 17 41.450 10.064 0.715 1.00 0.00 H new ATOM 0 HA HIS A 17 38.978 11.481 0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.157 9.125 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.900 8.602 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.730 8.394 3.467 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.927 12.115 2.615 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.777 10.042 4.112 1.00 0.00 H new ATOM 266 N GLY A 18 40.896 11.913 2.594 1.00 0.00 N ATOM 267 CA GLY A 18 41.462 12.324 3.867 1.00 0.00 C ATOM 268 C GLY A 18 42.538 11.394 4.329 1.00 0.00 C ATOM 269 O GLY A 18 42.397 10.694 5.320 1.00 0.00 O ATOM 0 H GLY A 18 41.255 12.421 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.869 13.331 3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 18 40.673 12.367 4.618 1.00 0.00 H new ATOM 273 N MET A 19 43.623 11.399 3.604 1.00 0.00 N ATOM 274 CA MET A 19 44.766 10.569 3.929 1.00 0.00 C ATOM 275 C MET A 19 44.411 9.214 4.435 1.00 0.00 C ATOM 276 O MET A 19 45.234 8.570 5.084 1.00 0.00 O ATOM 277 CB MET A 19 45.675 11.300 4.936 1.00 0.00 C ATOM 278 CG MET A 19 47.057 10.607 5.055 1.00 0.00 C ATOM 279 SD MET A 19 48.321 11.842 5.461 1.00 0.00 S ATOM 280 CE MET A 19 49.763 10.854 4.991 1.00 0.00 C ATOM 0 H MET A 19 43.746 11.975 2.771 1.00 0.00 H new ATOM 0 HA MET A 19 45.298 10.402 2.993 1.00 0.00 H new ATOM 0 HB2 MET A 19 45.811 12.335 4.622 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.193 11.324 5.913 1.00 0.00 H new ATOM 0 HG2 MET A 19 47.024 9.838 5.826 1.00 0.00 H new ATOM 0 HG3 MET A 19 47.308 10.109 4.118 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.671 11.432 5.162 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.793 9.945 5.592 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.695 10.590 3.936 1.00 0.00 H new ATOM 290 N ILE A 20 43.169 8.795 4.217 1.00 0.00 N ATOM 291 CA ILE A 20 42.722 7.535 4.772 1.00 0.00 C ATOM 292 C ILE A 20 42.919 7.650 6.287 1.00 0.00 C ATOM 293 O ILE A 20 42.523 6.781 7.062 1.00 0.00 O ATOM 294 CB ILE A 20 43.514 6.322 4.211 1.00 0.00 C ATOM 295 CG1 ILE A 20 43.173 6.133 2.720 1.00 0.00 C ATOM 296 CG2 ILE A 20 43.136 5.049 4.990 1.00 0.00 C ATOM 297 CD1 ILE A 20 43.644 7.347 1.897 1.00 0.00 C ATOM 0 H ILE A 20 42.471 9.301 3.671 1.00 0.00 H new ATOM 0 HA ILE A 20 41.681 7.354 4.504 1.00 0.00 H new ATOM 0 HB ILE A 20 44.583 6.507 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 20 43.648 5.226 2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 20 42.097 6.002 2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 20 43.694 4.201 4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.379 5.182 6.044 1.00 0.00 H new ATOM 0 HG23 ILE A 20 42.067 4.862 4.885 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.394 7.194 0.847 1.00 0.00 H new ATOM 0 HD12 ILE A 20 43.149 8.247 2.261 1.00 0.00 H new ATOM 0 HD13 ILE A 20 44.723 7.460 2.000 1.00 0.00 H new ATOM 309 N GLN A 21 43.562 8.777 6.682 1.00 0.00 N ATOM 310 CA GLN A 21 43.857 9.069 8.085 1.00 0.00 C ATOM 311 C GLN A 21 43.302 10.436 8.487 1.00 0.00 C ATOM 312 O GLN A 21 42.931 10.630 9.646 1.00 0.00 O ATOM 313 CB GLN A 21 45.373 9.050 8.309 1.00 0.00 C ATOM 314 CG GLN A 21 45.677 9.016 9.810 1.00 0.00 C ATOM 315 CD GLN A 21 47.174 9.237 10.032 1.00 0.00 C ATOM 316 OE1 GLN A 21 47.702 10.279 9.699 1.00 0.00 O ATOM 317 NE2 GLN A 21 47.886 8.293 10.586 1.00 0.00 N ATOM 0 H GLN A 21 43.883 9.496 6.034 1.00 0.00 H new ATOM 0 HA GLN A 21 43.382 8.305 8.701 1.00 0.00 H new ATOM 0 HB2 GLN A 21 45.811 8.180 7.820 1.00 0.00 H new ATOM 0 HB3 GLN A 21 45.827 9.932 7.857 1.00 0.00 H new ATOM 0 HG2 GLN A 21 45.104 9.787 10.325 1.00 0.00 H new ATOM 0 HG3 GLN A 21 45.373 8.058 10.232 1.00 0.00 H new ATOM 0 HE21 GLN A 21 47.443 7.418 10.866 1.00 0.00 H new ATOM 0 HE22 GLN A 21 48.885 8.431 10.739 1.00 0.00 H new ATOM 326 N ASN A 22 43.205 11.383 7.539 1.00 0.00 N ATOM 327 CA ASN A 22 42.648 12.684 7.864 1.00 0.00 C ATOM 328 C ASN A 22 41.152 12.549 7.750 1.00 0.00 C ATOM 329 O ASN A 22 40.389 13.198 8.466 1.00 0.00 O ATOM 330 CB ASN A 22 43.164 13.757 6.904 1.00 0.00 C ATOM 331 CG ASN A 22 44.682 13.886 7.048 1.00 0.00 C ATOM 332 OD1 ASN A 22 45.375 14.145 6.083 1.00 0.00 O ATOM 333 ND2 ASN A 22 45.233 13.716 8.219 1.00 0.00 N ATOM 0 H ASN A 22 43.499 11.267 6.569 1.00 0.00 H new ATOM 0 HA ASN A 22 42.943 12.991 8.867 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.907 13.495 5.878 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.685 14.712 7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 22 46.244 13.800 8.324 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.653 13.499 9.029 1.00 0.00 H new