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= -0.25 F(o=-1.3,f=-0.25) USER MOD Single : A 17 HIS : no HD1:sc= -0.427 K(o=-0.43,f=-1.7) 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=-0.044) USER MOD Single : A 22 ASN : amide:sc= -0.585 K(o=-0.59,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.520 12.150 -1.115 1.00 0.00 N ATOM 120 CA GLY A 8 53.984 11.872 0.173 1.00 0.00 C ATOM 121 C GLY A 8 52.522 11.496 0.121 1.00 0.00 C ATOM 122 O GLY A 8 51.656 12.260 0.537 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.549 11.060 0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.109 12.746 0.812 1.00 0.00 H new ATOM 126 N ALA A 9 52.264 10.301 -0.398 1.00 0.00 N ATOM 127 CA ALA A 9 50.907 9.788 -0.523 1.00 0.00 C ATOM 128 C ALA A 9 50.188 10.475 -1.682 1.00 0.00 C ATOM 129 O ALA A 9 49.275 11.271 -1.473 1.00 0.00 O ATOM 130 CB ALA A 9 50.137 9.975 0.788 1.00 0.00 C ATOM 0 H ALA A 9 52.984 9.666 -0.741 1.00 0.00 H new ATOM 0 HA ALA A 9 50.955 8.720 -0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.125 9.586 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.645 9.437 1.588 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.092 11.036 1.035 1.00 0.00 H new ATOM 136 N ILE A 10 50.621 10.148 -2.903 1.00 0.00 N ATOM 137 CA ILE A 10 50.038 10.707 -4.132 1.00 0.00 C ATOM 138 C ILE A 10 49.555 12.153 -3.940 1.00 0.00 C ATOM 139 O ILE A 10 50.353 13.089 -3.985 1.00 0.00 O ATOM 140 CB ILE A 10 48.857 9.822 -4.633 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.075 9.283 -3.422 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.391 8.633 -5.450 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.826 8.508 -3.883 1.00 0.00 C ATOM 0 H ILE A 10 51.383 9.491 -3.070 1.00 0.00 H new ATOM 0 HA ILE A 10 50.830 10.715 -4.881 1.00 0.00 H new ATOM 0 HB ILE A 10 48.206 10.428 -5.263 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.716 8.630 -2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.779 10.110 -2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.555 8.023 -5.794 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.948 9.004 -6.311 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.049 8.028 -4.825 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.287 8.135 -3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.177 9.171 -4.455 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.129 7.669 -4.509 1.00 0.00 H new ATOM 155 N HIS A 11 48.243 12.320 -3.761 1.00 0.00 N ATOM 156 CA HIS A 11 47.646 13.645 -3.594 1.00 0.00 C ATOM 157 C HIS A 11 48.494 14.555 -2.711 1.00 0.00 C ATOM 158 O HIS A 11 48.318 15.774 -2.729 1.00 0.00 O ATOM 159 CB HIS A 11 46.245 13.517 -2.998 1.00 0.00 C ATOM 160 CG HIS A 11 46.322 12.805 -1.675 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.913 13.145 -0.483 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 45.734 11.567 -1.467 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 46.693 12.135 0.451 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 45.979 11.209 -0.194 1.00 0.00 N flip ATOM 0 H HIS A 11 47.573 11.552 -3.728 1.00 0.00 H new ATOM 0 HA HIS A 11 47.592 14.100 -4.583 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.804 14.505 -2.866 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.597 12.967 -3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.180 10.994 -2.195 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.028 12.107 1.477 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.659 10.337 0.227 1.00 0.00 H new ATOM 172 N GLY A 12 49.425 13.980 -1.952 1.00 0.00 N ATOM 173 CA GLY A 12 50.284 14.788 -1.103 1.00 0.00 C ATOM 174 C GLY A 12 50.881 15.949 -1.876 1.00 0.00 C ATOM 175 O GLY A 12 51.408 16.898 -1.296 1.00 0.00 O ATOM 0 H GLY A 12 49.599 12.976 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.711 15.167 -0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 12 51.083 14.169 -0.695 1.00 0.00 H new ATOM 179 N GLY A 13 50.784 15.860 -3.200 1.00 0.00 N ATOM 180 CA GLY A 13 51.296 16.891 -4.081 1.00 0.00 C ATOM 181 C GLY A 13 50.635 16.824 -5.444 1.00 0.00 C ATOM 182 O GLY A 13 50.358 17.851 -6.061 1.00 0.00 O ATOM 0 H GLY A 13 50.350 15.074 -3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 13 51.123 17.871 -3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 13 52.374 16.777 -4.191 1.00 0.00 H new ATOM 186 N ARG A 14 50.373 15.603 -5.912 1.00 0.00 N ATOM 187 CA ARG A 14 49.735 15.408 -7.211 1.00 0.00 C ATOM 188 C ARG A 14 48.513 16.311 -7.356 1.00 0.00 C ATOM 189 O ARG A 14 48.387 17.048 -8.332 1.00 0.00 O ATOM 190 CB ARG A 14 49.325 13.939 -7.373 1.00 0.00 C ATOM 191 CG ARG A 14 48.930 13.647 -8.835 1.00 0.00 C ATOM 192 CD ARG A 14 50.170 13.536 -9.739 1.00 0.00 C ATOM 193 NE ARG A 14 49.808 12.792 -10.983 1.00 0.00 N ATOM 194 CZ ARG A 14 49.803 11.485 -10.992 1.00 0.00 C ATOM 195 NH1 ARG A 14 48.809 10.830 -10.456 1.00 0.00 N ATOM 196 NH2 ARG A 14 50.792 10.834 -11.541 1.00 0.00 N ATOM 0 H ARG A 14 50.592 14.740 -5.413 1.00 0.00 H new ATOM 0 HA ARG A 14 50.449 15.671 -7.991 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.149 13.290 -7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.488 13.714 -6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.360 12.719 -8.881 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.279 14.440 -9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 14 50.541 14.530 -9.991 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.973 13.019 -9.213 1.00 0.00 H new ATOM 0 HE ARG A 14 49.564 13.306 -11.829 1.00 0.00 H new ATOM 0 HH11 ARG A 14 48.034 11.338 -10.029 1.00 0.00 H new ATOM 0 HH12 ARG A 14 48.807 9.810 -10.464 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.568 11.345 -11.962 1.00 0.00 H new ATOM 0 HH22 ARG A 14 50.789 9.814 -11.549 1.00 0.00 H new ATOM 210 N PHE A 15 47.617 16.243 -6.380 1.00 0.00 N ATOM 211 CA PHE A 15 46.404 17.051 -6.405 1.00 0.00 C ATOM 212 C PHE A 15 46.728 18.515 -6.685 1.00 0.00 C ATOM 213 O PHE A 15 45.909 19.234 -7.258 1.00 0.00 O ATOM 214 CB PHE A 15 45.666 16.933 -5.067 1.00 0.00 C ATOM 215 CG PHE A 15 44.263 17.482 -5.205 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.197 16.616 -5.532 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.020 18.859 -5.010 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.887 17.128 -5.663 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.712 19.370 -5.141 1.00 0.00 C ATOM 220 CZ PHE A 15 41.644 18.504 -5.468 1.00 0.00 C ATOM 0 H PHE A 15 47.706 15.639 -5.563 1.00 0.00 H new ATOM 0 HA PHE A 15 45.766 16.679 -7.206 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.629 15.890 -4.753 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.206 17.480 -4.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.383 15.563 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.836 19.521 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.071 16.466 -5.913 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.526 20.423 -4.991 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.642 18.895 -5.569 1.00 0.00 H new ATOM 230 N ILE A 16 47.927 18.955 -6.281 1.00 0.00 N ATOM 231 CA ILE A 16 48.349 20.347 -6.497 1.00 0.00 C ATOM 232 C ILE A 16 49.665 20.413 -7.263 1.00 0.00 C ATOM 233 O ILE A 16 50.483 21.306 -7.038 1.00 0.00 O ATOM 234 CB ILE A 16 48.522 21.101 -5.169 1.00 0.00 C ATOM 235 CG1 ILE A 16 49.588 20.404 -4.308 1.00 0.00 C ATOM 236 CG2 ILE A 16 47.183 21.132 -4.418 1.00 0.00 C ATOM 237 CD1 ILE A 16 49.674 21.075 -2.930 1.00 0.00 C ATOM 0 H ILE A 16 48.618 18.373 -5.807 1.00 0.00 H new ATOM 0 HA ILE A 16 47.559 20.820 -7.080 1.00 0.00 H new ATOM 0 HB ILE A 16 48.844 22.122 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.340 19.349 -4.193 1.00 0.00 H new ATOM 0 HG13 ILE A 16 50.557 20.452 -4.805 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.306 21.667 -3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 16 46.435 21.639 -5.028 1.00 0.00 H new ATOM 0 HG23 ILE A 16 46.856 20.112 -4.216 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.432 20.574 -2.328 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.943 22.124 -3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 16 48.708 21.004 -2.430 1.00 0.00 H new ATOM 249 N HIS A 17 49.843 19.488 -8.200 1.00 0.00 N ATOM 250 CA HIS A 17 51.039 19.457 -9.046 1.00 0.00 C ATOM 251 C HIS A 17 50.587 19.215 -10.471 1.00 0.00 C ATOM 252 O HIS A 17 51.167 19.744 -11.420 1.00 0.00 O ATOM 253 CB HIS A 17 52.015 18.357 -8.607 1.00 0.00 C ATOM 254 CG HIS A 17 53.355 18.573 -9.259 1.00 0.00 C ATOM 255 ND1 HIS A 17 53.613 19.662 -10.076 1.00 0.00 N ATOM 256 CD2 HIS A 17 54.521 17.847 -9.222 1.00 0.00 C ATOM 257 CE1 HIS A 17 54.887 19.562 -10.495 1.00 0.00 C ATOM 258 NE2 HIS A 17 55.487 18.474 -10.004 1.00 0.00 N ATOM 0 H HIS A 17 49.173 18.745 -8.396 1.00 0.00 H new ATOM 0 HA HIS A 17 51.570 20.405 -8.960 1.00 0.00 H new ATOM 0 HB2 HIS A 17 52.123 18.366 -7.522 1.00 0.00 H new ATOM 0 HB3 HIS A 17 51.621 17.378 -8.881 1.00 0.00 H new ATOM 0 HD2 HIS A 17 54.666 16.930 -8.670 1.00 0.00 H new ATOM 0 HE1 HIS A 17 55.367 20.275 -11.149 1.00 0.00 H new ATOM 0 HE2 HIS A 17 56.446 18.168 -10.167 1.00 0.00 H new ATOM 266 N GLY A 18 49.507 18.440 -10.614 1.00 0.00 N ATOM 267 CA GLY A 18 48.952 18.180 -11.930 1.00 0.00 C ATOM 268 C GLY A 18 48.764 19.477 -12.669 1.00 0.00 C ATOM 269 O GLY A 18 49.117 19.608 -13.839 1.00 0.00 O ATOM 0 H GLY A 18 49.012 17.992 -9.843 1.00 0.00 H new ATOM 0 HA2 GLY A 18 49.617 17.524 -12.492 1.00 0.00 H new ATOM 0 HA3 GLY A 18 47.997 17.662 -11.836 1.00 0.00 H new ATOM 273 N MET A 19 48.201 20.431 -11.940 1.00 0.00 N ATOM 274 CA MET A 19 47.926 21.769 -12.443 1.00 0.00 C ATOM 275 C MET A 19 46.957 22.426 -11.532 1.00 0.00 C ATOM 276 O MET A 19 46.248 23.354 -11.925 1.00 0.00 O ATOM 277 CB MET A 19 47.400 21.738 -13.918 1.00 0.00 C ATOM 278 CG MET A 19 48.510 22.154 -14.911 1.00 0.00 C ATOM 279 SD MET A 19 48.558 23.959 -15.040 1.00 0.00 S ATOM 280 CE MET A 19 49.831 24.061 -16.323 1.00 0.00 C ATOM 0 H MET A 19 47.919 20.295 -10.969 1.00 0.00 H new ATOM 0 HA MET A 19 48.852 22.343 -12.464 1.00 0.00 H new ATOM 0 HB2 MET A 19 47.047 20.736 -14.161 1.00 0.00 H new ATOM 0 HB3 MET A 19 46.547 22.410 -14.018 1.00 0.00 H new ATOM 0 HG2 MET A 19 49.475 21.777 -14.573 1.00 0.00 H new ATOM 0 HG3 MET A 19 48.321 21.714 -15.890 1.00 0.00 H new ATOM 0 HE1 MET A 19 50.023 25.107 -16.563 1.00 0.00 H new ATOM 0 HE2 MET A 19 50.749 23.597 -15.962 1.00 0.00 H new ATOM 0 HE3 MET A 19 49.489 23.541 -17.218 1.00 0.00 H new ATOM 290 N ILE A 20 46.851 21.877 -10.319 1.00 0.00 N ATOM 291 CA ILE A 20 45.861 22.355 -9.388 1.00 0.00 C ATOM 292 C ILE A 20 44.522 22.148 -10.087 1.00 0.00 C ATOM 293 O ILE A 20 43.452 22.366 -9.518 1.00 0.00 O ATOM 294 CB ILE A 20 46.069 23.846 -9.007 1.00 0.00 C ATOM 295 CG1 ILE A 20 47.296 23.963 -8.087 1.00 0.00 C ATOM 296 CG2 ILE A 20 44.830 24.384 -8.273 1.00 0.00 C ATOM 297 CD1 ILE A 20 48.542 23.397 -8.786 1.00 0.00 C ATOM 0 H ILE A 20 47.434 21.114 -9.975 1.00 0.00 H new ATOM 0 HA ILE A 20 45.924 21.814 -8.444 1.00 0.00 H new ATOM 0 HB ILE A 20 46.224 24.430 -9.914 1.00 0.00 H new ATOM 0 HG12 ILE A 20 47.462 25.007 -7.822 1.00 0.00 H new ATOM 0 HG13 ILE A 20 47.115 23.423 -7.158 1.00 0.00 H new ATOM 0 HG21 ILE A 20 44.988 25.430 -8.011 1.00 0.00 H new ATOM 0 HG22 ILE A 20 43.958 24.300 -8.921 1.00 0.00 H new ATOM 0 HG23 ILE A 20 44.664 23.804 -7.365 1.00 0.00 H new ATOM 0 HD11 ILE A 20 49.403 23.486 -8.123 1.00 0.00 H new ATOM 0 HD12 ILE A 20 48.378 22.347 -9.028 1.00 0.00 H new ATOM 0 HD13 ILE A 20 48.730 23.956 -9.703 1.00 0.00 H new ATOM 309 N GLN A 21 44.622 21.717 -11.369 1.00 0.00 N ATOM 310 CA GLN A 21 43.434 21.476 -12.197 1.00 0.00 C ATOM 311 C GLN A 21 43.476 20.114 -12.898 1.00 0.00 C ATOM 312 O GLN A 21 42.441 19.650 -13.378 1.00 0.00 O ATOM 313 CB GLN A 21 43.309 22.579 -13.250 1.00 0.00 C ATOM 314 CG GLN A 21 43.139 23.932 -12.557 1.00 0.00 C ATOM 315 CD GLN A 21 43.081 25.041 -13.609 1.00 0.00 C ATOM 316 OE1 GLN A 21 43.968 25.163 -14.430 1.00 0.00 O ATOM 317 NE2 GLN A 21 42.066 25.862 -13.619 1.00 0.00 N ATOM 0 H GLN A 21 45.508 21.533 -11.840 1.00 0.00 H new ATOM 0 HA GLN A 21 42.571 21.480 -11.532 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.195 22.593 -13.884 1.00 0.00 H new ATOM 0 HB3 GLN A 21 42.456 22.381 -13.899 1.00 0.00 H new ATOM 0 HG2 GLN A 21 42.227 23.935 -11.960 1.00 0.00 H new ATOM 0 HG3 GLN A 21 43.969 24.109 -11.872 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.321 25.760 -12.930 1.00 0.00 H new ATOM 0 HE22 GLN A 21 42.018 26.605 -14.316 1.00 0.00 H new ATOM 326 N ASN A 22 44.651 19.462 -12.963 1.00 0.00 N ATOM 327 CA ASN A 22 44.750 18.149 -13.619 1.00 0.00 C ATOM 328 C ASN A 22 44.890 17.056 -12.574 1.00 0.00 C ATOM 329 O ASN A 22 44.380 15.949 -12.754 1.00 0.00 O ATOM 330 CB ASN A 22 45.948 18.107 -14.566 1.00 0.00 C ATOM 331 CG ASN A 22 45.725 19.085 -15.720 1.00 0.00 C ATOM 332 OD1 ASN A 22 44.638 19.597 -15.897 1.00 0.00 O ATOM 333 ND2 ASN A 22 46.719 19.371 -16.518 1.00 0.00 N ATOM 0 H ASN A 22 45.527 19.815 -12.578 1.00 0.00 H new ATOM 0 HA ASN A 22 43.840 17.986 -14.197 1.00 0.00 H new ATOM 0 HB2 ASN A 22 46.859 18.366 -14.027 1.00 0.00 H new ATOM 0 HB3 ASN A 22 46.083 17.097 -14.953 1.00 0.00 H new ATOM 0 HD21 ASN A 22 46.582 20.024 -17.289 1.00 0.00 H new ATOM 0 HD22 ASN A 22 47.632 18.941 -16.370 1.00 0.00 H new