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 Set 1.1: A 17 HIS : no HE2:sc= -3.72! C(o=-7.8!,f=-14!) USER MOD Set 1.2: A 21 GLN : amide:sc= -4.05! C(o=-7.8!,f=-13!) USER MOD Single : A 11 HIS : no HD1:sc= -0.475 X(o=-0.47,f=-0.6) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.606 X(o=-0.61,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.383 12.183 -2.109 1.00 0.00 N ATOM 120 CA GLY A 8 53.922 12.401 -0.779 1.00 0.00 C ATOM 121 C GLY A 8 52.463 12.036 -0.612 1.00 0.00 C ATOM 122 O GLY A 8 51.586 12.899 -0.593 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.524 11.812 -0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.065 13.449 -0.514 1.00 0.00 H new ATOM 126 N ALA A 9 52.217 10.736 -0.501 1.00 0.00 N ATOM 127 CA ALA A 9 50.866 10.228 -0.345 1.00 0.00 C ATOM 128 C ALA A 9 49.987 10.736 -1.477 1.00 0.00 C ATOM 129 O ALA A 9 49.058 11.505 -1.243 1.00 0.00 O ATOM 130 CB ALA A 9 50.297 10.664 0.996 1.00 0.00 C ATOM 0 H ALA A 9 52.939 10.016 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 9 50.890 9.139 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.283 10.278 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.921 10.274 1.800 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.278 11.753 1.047 1.00 0.00 H new ATOM 136 N ILE A 10 50.305 10.304 -2.701 1.00 0.00 N ATOM 137 CA ILE A 10 49.565 10.714 -3.903 1.00 0.00 C ATOM 138 C ILE A 10 49.799 12.210 -4.167 1.00 0.00 C ATOM 139 O ILE A 10 50.397 12.580 -5.178 1.00 0.00 O ATOM 140 CB ILE A 10 48.024 10.369 -3.784 1.00 0.00 C ATOM 141 CG1 ILE A 10 47.725 9.011 -4.476 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.123 11.471 -4.385 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.601 9.169 -6.004 1.00 0.00 C ATOM 0 H ILE A 10 51.077 9.664 -2.888 1.00 0.00 H new ATOM 0 HA ILE A 10 49.941 10.150 -4.757 1.00 0.00 H new ATOM 0 HB ILE A 10 47.793 10.303 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.520 8.302 -4.246 1.00 0.00 H new ATOM 0 HG13 ILE A 10 46.801 8.594 -4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.077 11.185 -4.277 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.298 12.410 -3.860 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.358 11.597 -5.442 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.392 8.199 -6.454 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.789 9.858 -6.234 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.535 9.562 -6.406 1.00 0.00 H new ATOM 155 N HIS A 11 49.334 13.059 -3.259 1.00 0.00 N ATOM 156 CA HIS A 11 49.502 14.503 -3.399 1.00 0.00 C ATOM 157 C HIS A 11 49.427 15.160 -2.028 1.00 0.00 C ATOM 158 O HIS A 11 49.494 16.382 -1.903 1.00 0.00 O ATOM 159 CB HIS A 11 48.408 15.071 -4.304 1.00 0.00 C ATOM 160 CG HIS A 11 48.665 16.534 -4.544 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.908 17.011 -4.930 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.849 17.635 -4.457 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.806 18.347 -5.060 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.572 18.779 -4.784 1.00 0.00 N ATOM 0 H HIS A 11 48.836 12.773 -2.416 1.00 0.00 H new ATOM 0 HA HIS A 11 50.475 14.708 -3.846 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.390 14.534 -5.252 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.431 14.934 -3.841 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.806 17.616 -4.178 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.622 18.991 -5.352 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.233 19.741 -4.808 1.00 0.00 H new ATOM 172 N GLY A 12 49.286 14.324 -0.997 1.00 0.00 N ATOM 173 CA GLY A 12 49.197 14.799 0.380 1.00 0.00 C ATOM 174 C GLY A 12 48.184 14.001 1.176 1.00 0.00 C ATOM 175 O GLY A 12 48.115 14.105 2.400 1.00 0.00 O ATOM 0 H GLY A 12 49.231 13.310 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.175 14.726 0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.918 15.853 0.386 1.00 0.00 H new ATOM 179 N GLY A 13 47.395 13.202 0.467 1.00 0.00 N ATOM 180 CA GLY A 13 46.379 12.382 1.100 1.00 0.00 C ATOM 181 C GLY A 13 45.596 11.593 0.077 1.00 0.00 C ATOM 182 O GLY A 13 45.832 10.401 -0.122 1.00 0.00 O ATOM 0 H GLY A 13 47.443 13.107 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.849 11.699 1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.700 13.016 1.671 1.00 0.00 H new ATOM 186 N ARG A 14 44.670 12.272 -0.593 1.00 0.00 N ATOM 187 CA ARG A 14 43.853 11.646 -1.625 1.00 0.00 C ATOM 188 C ARG A 14 43.335 12.703 -2.585 1.00 0.00 C ATOM 189 O ARG A 14 42.258 13.259 -2.377 1.00 0.00 O ATOM 190 CB ARG A 14 42.680 10.852 -1.014 1.00 0.00 C ATOM 191 CG ARG A 14 42.189 9.741 -1.970 1.00 0.00 C ATOM 192 CD ARG A 14 41.384 10.337 -3.133 1.00 0.00 C ATOM 193 NE ARG A 14 40.627 9.248 -3.815 1.00 0.00 N ATOM 194 CZ ARG A 14 39.642 8.654 -3.200 1.00 0.00 C ATOM 195 NH1 ARG A 14 39.269 7.459 -3.569 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.028 9.254 -2.216 1.00 0.00 N ATOM 0 H ARG A 14 44.467 13.260 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 14 44.479 10.940 -2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 14 42.993 10.408 -0.069 1.00 0.00 H new ATOM 0 HB3 ARG A 14 41.857 11.531 -0.790 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.043 9.187 -2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 14 41.571 9.030 -1.421 1.00 0.00 H new ATOM 0 HD2 ARG A 14 40.696 11.097 -2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.053 10.829 -3.839 1.00 0.00 H new ATOM 0 HE ARG A 14 40.880 8.968 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 14 39.748 6.990 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 14 38.499 6.994 -3.088 1.00 0.00 H new ATOM 0 HH21 ARG A 14 39.319 10.188 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.258 8.788 -1.736 1.00 0.00 H new ATOM 210 N PHE A 15 44.126 12.990 -3.620 1.00 0.00 N ATOM 211 CA PHE A 15 43.757 14.013 -4.596 1.00 0.00 C ATOM 212 C PHE A 15 43.552 15.316 -3.839 1.00 0.00 C ATOM 213 O PHE A 15 44.466 16.136 -3.744 1.00 0.00 O ATOM 214 CB PHE A 15 42.475 13.612 -5.362 1.00 0.00 C ATOM 215 CG PHE A 15 42.823 12.692 -6.522 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.558 11.506 -6.287 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.414 13.013 -7.839 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.881 10.649 -7.361 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.739 12.155 -8.911 1.00 0.00 C ATOM 220 CZ PHE A 15 43.472 10.973 -8.673 1.00 0.00 C ATOM 0 H PHE A 15 45.019 12.532 -3.802 1.00 0.00 H new ATOM 0 HA PHE A 15 44.546 14.127 -5.339 1.00 0.00 H new ATOM 0 HB2 PHE A 15 41.781 13.112 -4.687 1.00 0.00 H new ATOM 0 HB3 PHE A 15 41.971 14.504 -5.734 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.872 11.256 -5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 15 41.852 13.917 -8.023 1.00 0.00 H new ATOM 0 HE1 PHE A 15 44.442 9.744 -7.179 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.426 12.403 -9.915 1.00 0.00 H new ATOM 0 HZ PHE A 15 43.720 10.317 -9.494 1.00 0.00 H new ATOM 230 N ILE A 16 42.379 15.475 -3.244 1.00 0.00 N ATOM 231 CA ILE A 16 42.127 16.651 -2.441 1.00 0.00 C ATOM 232 C ILE A 16 43.078 16.597 -1.253 1.00 0.00 C ATOM 233 O ILE A 16 44.069 17.326 -1.223 1.00 0.00 O ATOM 234 CB ILE A 16 40.667 16.701 -1.951 1.00 0.00 C ATOM 235 CG1 ILE A 16 39.736 16.524 -3.162 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.393 18.053 -1.279 1.00 0.00 C ATOM 237 CD1 ILE A 16 38.275 16.748 -2.754 1.00 0.00 C ATOM 0 H ILE A 16 41.603 14.816 -3.303 1.00 0.00 H new ATOM 0 HA ILE A 16 42.291 17.548 -3.038 1.00 0.00 H new ATOM 0 HB ILE A 16 40.490 15.906 -1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.013 17.228 -3.947 1.00 0.00 H new ATOM 0 HG13 ILE A 16 39.855 15.523 -3.576 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.360 18.085 -0.934 1.00 0.00 H new ATOM 0 HG22 ILE A 16 41.064 18.179 -0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 16 40.561 18.856 -1.996 1.00 0.00 H new ATOM 0 HD11 ILE A 16 37.631 16.619 -3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 16 37.997 16.026 -1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 16 38.157 17.758 -2.362 1.00 0.00 H new ATOM 249 N HIS A 17 42.802 15.701 -0.293 1.00 0.00 N ATOM 250 CA HIS A 17 43.692 15.560 0.864 1.00 0.00 C ATOM 251 C HIS A 17 43.288 14.398 1.781 1.00 0.00 C ATOM 252 O HIS A 17 43.029 14.626 2.962 1.00 0.00 O ATOM 253 CB HIS A 17 43.687 16.853 1.694 1.00 0.00 C ATOM 254 CG HIS A 17 44.783 16.795 2.726 1.00 0.00 C ATOM 255 ND1 HIS A 17 44.594 16.218 3.972 1.00 0.00 N ATOM 256 CD2 HIS A 17 46.082 17.237 2.709 1.00 0.00 C ATOM 257 CE1 HIS A 17 45.752 16.327 4.649 1.00 0.00 C ATOM 258 NE2 HIS A 17 46.692 16.940 3.925 1.00 0.00 N ATOM 0 H HIS A 17 41.993 15.080 -0.294 1.00 0.00 H new ATOM 0 HA HIS A 17 44.686 15.355 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.832 17.715 1.043 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.721 16.980 2.182 1.00 0.00 H new ATOM 0 HD1 HIS A 17 43.734 15.789 4.314 1.00 0.00 H new ATOM 0 HD2 HIS A 17 46.558 17.738 1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 17 45.903 15.963 5.655 1.00 0.00 H new ATOM 266 N GLY A 18 43.234 13.150 1.267 1.00 0.00 N ATOM 267 CA GLY A 18 42.856 12.012 2.118 1.00 0.00 C ATOM 268 C GLY A 18 41.495 11.490 1.734 1.00 0.00 C ATOM 269 O GLY A 18 41.248 10.286 1.755 1.00 0.00 O ATOM 0 H GLY A 18 43.441 12.913 0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 18 43.596 11.218 2.022 1.00 0.00 H new ATOM 0 HA3 GLY A 18 42.852 12.319 3.164 1.00 0.00 H new ATOM 273 N MET A 19 40.653 12.440 1.334 1.00 0.00 N ATOM 274 CA MET A 19 39.285 12.203 0.858 1.00 0.00 C ATOM 275 C MET A 19 38.328 13.229 1.440 1.00 0.00 C ATOM 276 O MET A 19 37.755 13.042 2.510 1.00 0.00 O ATOM 277 CB MET A 19 38.786 10.750 1.056 1.00 0.00 C ATOM 278 CG MET A 19 37.293 10.653 0.724 1.00 0.00 C ATOM 279 SD MET A 19 36.821 8.911 0.575 1.00 0.00 S ATOM 280 CE MET A 19 36.437 8.622 2.321 1.00 0.00 C ATOM 0 H MET A 19 40.908 13.428 1.331 1.00 0.00 H new ATOM 0 HA MET A 19 39.311 12.334 -0.224 1.00 0.00 H new ATOM 0 HB2 MET A 19 39.353 10.073 0.417 1.00 0.00 H new ATOM 0 HB3 MET A 19 38.958 10.436 2.085 1.00 0.00 H new ATOM 0 HG2 MET A 19 36.704 11.135 1.504 1.00 0.00 H new ATOM 0 HG3 MET A 19 37.081 11.179 -0.207 1.00 0.00 H new ATOM 0 HE1 MET A 19 36.118 7.589 2.457 1.00 0.00 H new ATOM 0 HE2 MET A 19 37.325 8.811 2.925 1.00 0.00 H new ATOM 0 HE3 MET A 19 35.637 9.293 2.633 1.00 0.00 H new ATOM 290 N ILE A 20 38.205 14.352 0.723 1.00 0.00 N ATOM 291 CA ILE A 20 37.368 15.447 1.185 1.00 0.00 C ATOM 292 C ILE A 20 37.990 15.915 2.480 1.00 0.00 C ATOM 293 O ILE A 20 37.341 16.505 3.340 1.00 0.00 O ATOM 294 CB ILE A 20 35.898 14.996 1.437 1.00 0.00 C ATOM 295 CG1 ILE A 20 35.424 14.048 0.308 1.00 0.00 C ATOM 296 CG2 ILE A 20 34.972 16.226 1.538 1.00 0.00 C ATOM 297 CD1 ILE A 20 35.834 14.571 -1.082 1.00 0.00 C ATOM 0 H ILE A 20 38.672 14.519 -0.169 1.00 0.00 H new ATOM 0 HA ILE A 20 37.321 16.234 0.432 1.00 0.00 H new ATOM 0 HB ILE A 20 35.855 14.453 2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.848 13.056 0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 20 34.340 13.942 0.352 1.00 0.00 H new ATOM 0 HG21 ILE A 20 33.948 15.897 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 20 35.297 16.859 2.364 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.016 16.792 0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 35.484 13.880 -1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.389 15.552 -1.248 1.00 0.00 H new ATOM 0 HD13 ILE A 20 36.920 14.652 -1.135 1.00 0.00 H new ATOM 309 N GLN A 21 39.265 15.543 2.610 1.00 0.00 N ATOM 310 CA GLN A 21 40.046 15.805 3.813 1.00 0.00 C ATOM 311 C GLN A 21 39.800 14.607 4.703 1.00 0.00 C ATOM 312 O GLN A 21 39.726 14.704 5.928 1.00 0.00 O ATOM 313 CB GLN A 21 39.621 17.119 4.512 1.00 0.00 C ATOM 314 CG GLN A 21 40.776 17.661 5.366 1.00 0.00 C ATOM 315 CD GLN A 21 41.868 18.225 4.454 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.040 17.985 4.670 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.532 18.970 3.436 1.00 0.00 N ATOM 0 H GLN A 21 39.782 15.051 1.881 1.00 0.00 H new ATOM 0 HA GLN A 21 41.102 15.938 3.580 1.00 0.00 H new ATOM 0 HB2 GLN A 21 39.332 17.859 3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.748 16.940 5.139 1.00 0.00 H new ATOM 0 HG2 GLN A 21 40.411 18.438 6.037 1.00 0.00 H new ATOM 0 HG3 GLN A 21 41.184 16.866 5.990 1.00 0.00 H new ATOM 0 HE21 GLN A 21 40.549 19.172 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.253 19.350 2.822 1.00 0.00 H new ATOM 326 N ASN A 22 39.618 13.473 4.024 1.00 0.00 N ATOM 327 CA ASN A 22 39.311 12.213 4.670 1.00 0.00 C ATOM 328 C ASN A 22 38.254 12.419 5.731 1.00 0.00 C ATOM 329 O ASN A 22 38.475 12.208 6.923 1.00 0.00 O ATOM 330 CB ASN A 22 40.583 11.566 5.193 1.00 0.00 C ATOM 331 CG ASN A 22 40.240 10.359 6.074 1.00 0.00 C ATOM 332 OD1 ASN A 22 39.538 9.462 5.650 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.710 10.299 7.290 1.00 0.00 N ATOM 0 H ASN A 22 39.681 13.411 3.008 1.00 0.00 H new ATOM 0 HA ASN A 22 38.890 11.514 3.947 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.209 11.250 4.358 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.160 12.292 5.766 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.488 9.500 7.884 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.299 11.051 7.647 1.00 0.00 H new