USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0.00338 K(o=0.0034,f=-2.3!) USER MOD Single : A 17 SER OG : rot 59:sc= 0.195 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.05 (180deg=-0.262) USER MOD Single : A 21 MET CE :methyl 157:sc= -0.163 (180deg=-0.953) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.911 2.438 2.995 1.00 0.00 N ATOM 82 CA ILE A 6 -8.242 3.681 3.353 1.00 0.00 C ATOM 83 C ILE A 6 -7.086 3.960 2.403 1.00 0.00 C ATOM 84 O ILE A 6 -6.793 5.113 2.086 1.00 0.00 O ATOM 85 CB ILE A 6 -7.718 3.668 4.806 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.966 2.366 5.107 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.861 3.860 5.778 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.828 1.239 5.652 1.00 0.00 C ATOM 0 HA ILE A 6 -8.987 4.472 3.271 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.018 4.495 4.924 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.482 2.024 4.192 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.175 2.579 5.826 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.477 3.849 6.798 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.347 4.816 5.584 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.584 3.054 5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.207 0.361 5.833 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.292 1.555 6.586 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.604 0.991 4.927 1.00 0.00 H new ATOM 100 N CYS A 7 -6.434 2.892 1.955 1.00 0.00 N ATOM 101 CA CYS A 7 -5.306 3.006 1.039 1.00 0.00 C ATOM 102 C CYS A 7 -4.181 3.820 1.656 1.00 0.00 C ATOM 103 O CYS A 7 -3.657 4.749 1.040 1.00 0.00 O ATOM 104 CB CYS A 7 -5.750 3.612 -0.291 1.00 0.00 C ATOM 105 SG CYS A 7 -6.815 2.511 -1.277 1.00 0.00 S ATOM 0 H CYS A 7 -6.669 1.934 2.213 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.925 2.003 0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.285 4.542 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.867 3.869 -0.876 1.00 0.00 H new ATOM 0 HG CYS A 7 -7.145 3.105 -2.385 1.00 0.00 H new ATOM 110 N ILE A 8 -3.814 3.456 2.879 1.00 0.00 N ATOM 111 CA ILE A 8 -2.745 4.137 3.597 1.00 0.00 C ATOM 112 C ILE A 8 -1.468 4.181 2.759 1.00 0.00 C ATOM 113 O ILE A 8 -1.043 3.169 2.203 1.00 0.00 O ATOM 114 CB ILE A 8 -2.442 3.437 4.939 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.930 2.011 4.695 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.685 3.422 5.818 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.622 1.246 5.963 1.00 0.00 C ATOM 0 H ILE A 8 -4.244 2.689 3.396 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.085 5.154 3.793 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.662 3.995 5.457 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.676 1.460 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.029 2.058 4.083 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.458 2.925 6.761 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.004 4.446 6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.484 2.884 5.308 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.266 0.248 5.708 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.853 1.773 6.528 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.525 1.165 6.568 1.00 0.00 H new ATOM 129 N PHE A 9 -0.859 5.357 2.674 1.00 0.00 N ATOM 130 CA PHE A 9 0.372 5.522 1.909 1.00 0.00 C ATOM 131 C PHE A 9 1.542 4.867 2.636 1.00 0.00 C ATOM 132 O PHE A 9 1.696 5.028 3.846 1.00 0.00 O ATOM 133 CB PHE A 9 0.658 7.009 1.680 1.00 0.00 C ATOM 134 CG PHE A 9 1.927 7.277 0.915 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.218 6.576 -0.245 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.827 8.234 1.357 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.383 6.823 -0.948 1.00 0.00 C ATOM 138 CE2 PHE A 9 3.993 8.485 0.658 1.00 0.00 C ATOM 139 CZ PHE A 9 4.271 7.779 -0.495 1.00 0.00 C ATOM 0 H PHE A 9 -1.195 6.209 3.124 1.00 0.00 H new ATOM 0 HA PHE A 9 0.247 5.035 0.942 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.180 7.451 1.140 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.715 7.511 2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.527 5.828 -0.604 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.615 8.790 2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.598 6.269 -1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.686 9.233 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.182 7.974 -1.042 1.00 0.00 H new ATOM 149 N CYS A 10 2.368 4.130 1.896 1.00 0.00 N ATOM 150 CA CYS A 10 3.520 3.463 2.490 1.00 0.00 C ATOM 151 C CYS A 10 4.645 3.319 1.472 1.00 0.00 C ATOM 152 O CYS A 10 4.500 2.642 0.455 1.00 0.00 O ATOM 153 CB CYS A 10 3.118 2.086 3.031 1.00 0.00 C ATOM 154 SG CYS A 10 2.533 0.920 1.757 1.00 0.00 S ATOM 0 H CYS A 10 2.261 3.981 0.893 1.00 0.00 H new ATOM 0 HA CYS A 10 3.880 4.075 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.973 1.646 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.333 2.216 3.776 1.00 0.00 H new ATOM 159 N CYS A 11 5.770 3.963 1.745 1.00 0.00 N ATOM 160 CA CYS A 11 6.905 3.898 0.839 1.00 0.00 C ATOM 161 C CYS A 11 7.711 2.626 1.063 1.00 0.00 C ATOM 162 O CYS A 11 8.094 2.314 2.191 1.00 0.00 O ATOM 163 CB CYS A 11 7.806 5.121 1.008 1.00 0.00 C ATOM 164 SG CYS A 11 9.187 5.177 -0.179 1.00 0.00 S ATOM 0 H CYS A 11 5.920 4.531 2.579 1.00 0.00 H new ATOM 0 HA CYS A 11 6.514 3.887 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.205 6.023 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.208 5.129 2.021 1.00 0.00 H new ATOM 169 N GLY A 12 7.975 1.900 -0.019 1.00 0.00 N ATOM 170 CA GLY A 12 8.748 0.680 0.086 1.00 0.00 C ATOM 171 C GLY A 12 10.146 0.958 0.593 1.00 0.00 C ATOM 172 O GLY A 12 11.004 1.427 -0.165 1.00 0.00 O ATOM 0 H GLY A 12 7.668 2.135 -0.963 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.246 -0.015 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.802 0.196 -0.889 1.00 0.00 H new ATOM 176 N CYS A 13 10.348 0.689 1.883 1.00 0.00 N ATOM 177 CA CYS A 13 11.624 0.922 2.564 1.00 0.00 C ATOM 178 C CYS A 13 12.768 0.079 2.057 1.00 0.00 C ATOM 179 O CYS A 13 13.682 0.548 1.379 1.00 0.00 O ATOM 180 CB CYS A 13 11.492 0.601 4.067 1.00 0.00 C ATOM 181 SG CYS A 13 13.067 0.045 4.862 1.00 0.00 S ATOM 0 H CYS A 13 9.626 0.300 2.490 1.00 0.00 H new ATOM 0 HA CYS A 13 11.849 1.970 2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.129 1.488 4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.738 -0.176 4.197 1.00 0.00 H new ATOM 186 N CYS A 14 12.752 -1.139 2.540 1.00 0.00 N ATOM 187 CA CYS A 14 13.808 -2.081 2.327 1.00 0.00 C ATOM 188 C CYS A 14 13.499 -3.096 1.231 1.00 0.00 C ATOM 189 O CYS A 14 14.301 -3.271 0.314 1.00 0.00 O ATOM 190 CB CYS A 14 14.037 -2.732 3.683 1.00 0.00 C ATOM 191 SG CYS A 14 12.954 -2.035 5.008 1.00 0.00 S ATOM 0 H CYS A 14 11.985 -1.505 3.104 1.00 0.00 H new ATOM 0 HA CYS A 14 14.707 -1.586 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.857 -3.804 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 14 15.081 -2.605 3.970 1.00 0.00 H new ATOM 196 N HIS A 15 12.341 -3.749 1.306 1.00 0.00 N ATOM 197 CA HIS A 15 11.967 -4.715 0.279 1.00 0.00 C ATOM 198 C HIS A 15 12.012 -4.022 -1.076 1.00 0.00 C ATOM 199 O HIS A 15 13.030 -4.054 -1.768 1.00 0.00 O ATOM 200 CB HIS A 15 10.570 -5.278 0.549 1.00 0.00 C ATOM 201 CG HIS A 15 10.466 -6.020 1.845 1.00 0.00 C ATOM 202 ND1 HIS A 15 10.731 -5.441 3.070 1.00 0.00 N ATOM 203 CD2 HIS A 15 10.123 -7.305 2.106 1.00 0.00 C ATOM 204 CE1 HIS A 15 10.557 -6.337 4.025 1.00 0.00 C ATOM 205 NE2 HIS A 15 10.187 -7.475 3.467 1.00 0.00 N ATOM 0 H HIS A 15 11.657 -3.629 2.053 1.00 0.00 H new ATOM 0 HA HIS A 15 12.666 -5.551 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.851 -4.459 0.549 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.292 -5.946 -0.266 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.850 -8.055 1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.694 -6.167 5.083 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.982 -8.340 3.966 1.00 0.00 H new ATOM 214 N ARG A 16 10.927 -3.346 -1.422 1.00 0.00 N ATOM 215 CA ARG A 16 10.871 -2.584 -2.658 1.00 0.00 C ATOM 216 C ARG A 16 11.322 -1.162 -2.381 1.00 0.00 C ATOM 217 O ARG A 16 10.650 -0.446 -1.658 1.00 0.00 O ATOM 218 CB ARG A 16 9.453 -2.566 -3.229 1.00 0.00 C ATOM 219 CG ARG A 16 9.082 -3.811 -4.009 1.00 0.00 C ATOM 220 CD ARG A 16 9.067 -5.052 -3.130 1.00 0.00 C ATOM 221 NE ARG A 16 8.668 -6.246 -3.872 1.00 0.00 N ATOM 222 CZ ARG A 16 7.478 -6.397 -4.450 1.00 0.00 C ATOM 223 NH1 ARG A 16 6.563 -5.441 -4.358 1.00 0.00 N ATOM 224 NH2 ARG A 16 7.201 -7.509 -5.116 1.00 0.00 N ATOM 0 H ARG A 16 10.074 -3.310 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 16 11.527 -3.055 -3.390 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.745 -2.440 -2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.346 -1.698 -3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.100 -3.676 -4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.792 -3.953 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.058 -5.205 -2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.381 -4.897 -2.297 1.00 0.00 H new ATOM 0 HE ARG A 16 9.341 -7.009 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.769 -4.585 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.653 -5.562 -4.803 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.899 -8.249 -5.186 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.289 -7.625 -5.559 1.00 0.00 H new ATOM 238 N SER A 17 12.449 -0.753 -2.947 1.00 0.00 N ATOM 239 CA SER A 17 12.952 0.602 -2.734 1.00 0.00 C ATOM 240 C SER A 17 12.142 1.607 -3.547 1.00 0.00 C ATOM 241 O SER A 17 12.693 2.364 -4.346 1.00 0.00 O ATOM 242 CB SER A 17 14.432 0.687 -3.114 1.00 0.00 C ATOM 243 OG SER A 17 14.633 0.333 -4.472 1.00 0.00 O ATOM 0 H SER A 17 13.030 -1.333 -3.553 1.00 0.00 H new ATOM 0 HA SER A 17 12.847 0.845 -1.677 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.797 1.699 -2.941 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.014 0.025 -2.473 1.00 0.00 H new ATOM 0 HG SER A 17 14.110 0.930 -5.047 1.00 0.00 H new ATOM 249 N LYS A 18 10.824 1.594 -3.351 1.00 0.00 N ATOM 250 CA LYS A 18 9.940 2.496 -4.087 1.00 0.00 C ATOM 251 C LYS A 18 8.701 2.874 -3.276 1.00 0.00 C ATOM 252 O LYS A 18 8.032 2.009 -2.714 1.00 0.00 O ATOM 253 CB LYS A 18 9.524 1.850 -5.410 1.00 0.00 C ATOM 254 CG LYS A 18 8.885 0.479 -5.241 1.00 0.00 C ATOM 255 CD LYS A 18 8.626 -0.191 -6.584 1.00 0.00 C ATOM 256 CE LYS A 18 9.919 -0.445 -7.344 1.00 0.00 C ATOM 257 NZ LYS A 18 10.864 -1.293 -6.567 1.00 0.00 N ATOM 0 H LYS A 18 10.348 0.975 -2.695 1.00 0.00 H new ATOM 0 HA LYS A 18 10.494 3.414 -4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.822 2.509 -5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.400 1.757 -6.051 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.536 -0.154 -4.638 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.946 0.580 -4.697 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.106 -1.135 -6.425 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.969 0.438 -7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.692 -0.931 -8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.395 0.507 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.618 -1.638 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.284 -0.731 -5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.352 -2.103 -6.163 1.00 0.00 H new ATOM 271 N CYS A 19 8.390 4.168 -3.241 1.00 0.00 N ATOM 272 CA CYS A 19 7.216 4.656 -2.518 1.00 0.00 C ATOM 273 C CYS A 19 5.934 4.290 -3.261 1.00 0.00 C ATOM 274 O CYS A 19 5.881 4.363 -4.490 1.00 0.00 O ATOM 275 CB CYS A 19 7.292 6.175 -2.339 1.00 0.00 C ATOM 276 SG CYS A 19 8.728 6.753 -1.374 1.00 0.00 S ATOM 0 H CYS A 19 8.933 4.897 -3.704 1.00 0.00 H new ATOM 0 HA CYS A 19 7.202 4.181 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.320 6.643 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.380 6.516 -1.849 1.00 0.00 H new ATOM 281 N GLY A 20 4.899 3.896 -2.517 1.00 0.00 N ATOM 282 CA GLY A 20 3.642 3.530 -3.151 1.00 0.00 C ATOM 283 C GLY A 20 2.491 3.378 -2.172 1.00 0.00 C ATOM 284 O GLY A 20 2.661 2.853 -1.072 1.00 0.00 O ATOM 0 H GLY A 20 4.908 3.825 -1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.382 4.288 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.776 2.592 -3.690 1.00 0.00 H new ATOM 288 N MET A 21 1.309 3.832 -2.576 1.00 0.00 N ATOM 289 CA MET A 21 0.127 3.733 -1.727 1.00 0.00 C ATOM 290 C MET A 21 -0.327 2.280 -1.614 1.00 0.00 C ATOM 291 O MET A 21 -0.406 1.567 -2.615 1.00 0.00 O ATOM 292 CB MET A 21 -1.017 4.593 -2.279 1.00 0.00 C ATOM 293 CG MET A 21 -0.692 6.078 -2.361 1.00 0.00 C ATOM 294 SD MET A 21 0.503 6.467 -3.655 1.00 0.00 S ATOM 295 CE MET A 21 -0.400 5.951 -5.113 1.00 0.00 C ATOM 0 H MET A 21 1.144 4.270 -3.482 1.00 0.00 H new ATOM 0 HA MET A 21 0.393 4.102 -0.736 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.280 4.234 -3.274 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.896 4.458 -1.649 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.611 6.636 -2.543 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.301 6.412 -1.400 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.011 6.474 -5.986 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.283 4.876 -5.252 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.457 6.188 -4.989 1.00 0.00 H new ATOM 305 N CYS A 22 -0.623 1.846 -0.393 1.00 0.00 N ATOM 306 CA CYS A 22 -1.069 0.478 -0.156 1.00 0.00 C ATOM 307 C CYS A 22 -2.456 0.451 0.481 1.00 0.00 C ATOM 308 O CYS A 22 -2.678 1.046 1.537 1.00 0.00 O ATOM 309 CB CYS A 22 -0.063 -0.263 0.730 1.00 0.00 C ATOM 310 SG CYS A 22 0.550 0.702 2.150 1.00 0.00 S ATOM 0 H CYS A 22 -0.562 2.421 0.447 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.132 -0.027 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.529 -1.176 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.787 -0.565 0.118 1.00 0.00 H new