USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 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= -0.142 USER MOD Single : A 15 HIS : no HD1:sc=-0.000665 X(o=-0.00067,f=-0.00067) USER MOD Single : A 17 SER OG : rot 62:sc= 0.396 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 154:sc= -0.237 (180deg=-0.993) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -7.890 3.478 3.743 1.00 0.00 N ATOM 82 CA ILE A 6 -7.914 4.933 3.711 1.00 0.00 C ATOM 83 C ILE A 6 -7.104 5.440 2.527 1.00 0.00 C ATOM 84 O ILE A 6 -7.197 6.606 2.144 1.00 0.00 O ATOM 85 CB ILE A 6 -7.368 5.538 5.018 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.113 4.789 5.475 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.441 5.513 6.100 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.562 5.274 6.800 1.00 0.00 C ATOM 0 HA ILE A 6 -8.952 5.247 3.605 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.092 6.576 4.833 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.344 3.727 5.555 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.342 4.891 4.712 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.042 5.943 7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.303 6.094 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.747 4.483 6.285 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.674 4.697 7.058 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.299 6.329 6.720 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.316 5.146 7.576 1.00 0.00 H new ATOM 100 N CYS A 7 -6.323 4.531 1.948 1.00 0.00 N ATOM 101 CA CYS A 7 -5.490 4.828 0.789 1.00 0.00 C ATOM 102 C CYS A 7 -4.353 5.790 1.134 1.00 0.00 C ATOM 103 O CYS A 7 -4.037 6.696 0.362 1.00 0.00 O ATOM 104 CB CYS A 7 -6.348 5.400 -0.345 1.00 0.00 C ATOM 105 SG CYS A 7 -5.537 5.368 -1.973 1.00 0.00 S ATOM 0 H CYS A 7 -6.251 3.566 2.271 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.036 3.893 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.279 4.836 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.613 6.429 -0.103 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.338 5.868 -2.867 1.00 0.00 H new ATOM 110 N ILE A 8 -3.730 5.578 2.292 1.00 0.00 N ATOM 111 CA ILE A 8 -2.617 6.418 2.729 1.00 0.00 C ATOM 112 C ILE A 8 -1.299 5.979 2.089 1.00 0.00 C ATOM 113 O ILE A 8 -1.030 4.788 1.948 1.00 0.00 O ATOM 114 CB ILE A 8 -2.458 6.406 4.260 1.00 0.00 C ATOM 115 CG1 ILE A 8 -2.363 4.966 4.775 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.616 7.146 4.915 1.00 0.00 C ATOM 117 CD1 ILE A 8 -2.130 4.867 6.268 1.00 0.00 C ATOM 0 H ILE A 8 -3.977 4.833 2.943 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.854 7.432 2.406 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.534 6.920 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.283 4.438 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.552 4.456 4.255 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.492 7.130 5.998 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.632 8.179 4.566 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.555 6.660 4.650 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.074 3.818 6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.195 5.365 6.524 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.953 5.347 6.797 1.00 0.00 H new ATOM 129 N PHE A 9 -0.484 6.960 1.708 1.00 0.00 N ATOM 130 CA PHE A 9 0.813 6.703 1.083 1.00 0.00 C ATOM 131 C PHE A 9 1.731 5.913 2.014 1.00 0.00 C ATOM 132 O PHE A 9 1.704 6.102 3.230 1.00 0.00 O ATOM 133 CB PHE A 9 1.466 8.034 0.700 1.00 0.00 C ATOM 134 CG PHE A 9 2.771 7.896 -0.032 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.882 7.070 -1.140 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.886 8.605 0.383 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.080 6.952 -1.817 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.087 8.494 -0.291 1.00 0.00 C ATOM 139 CZ PHE A 9 5.184 7.666 -1.391 1.00 0.00 C ATOM 0 H PHE A 9 -0.701 7.950 1.822 1.00 0.00 H new ATOM 0 HA PHE A 9 0.653 6.102 0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.772 8.600 0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.631 8.618 1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.021 6.512 -1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.816 9.253 1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.154 6.303 -2.677 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.948 9.054 0.042 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.122 7.576 -1.919 1.00 0.00 H new ATOM 149 N CYS A 10 2.538 5.020 1.439 1.00 0.00 N ATOM 150 CA CYS A 10 3.455 4.200 2.231 1.00 0.00 C ATOM 151 C CYS A 10 4.619 3.680 1.383 1.00 0.00 C ATOM 152 O CYS A 10 4.425 2.889 0.462 1.00 0.00 O ATOM 153 CB CYS A 10 2.696 3.017 2.835 1.00 0.00 C ATOM 154 SG CYS A 10 2.012 1.874 1.589 1.00 0.00 S ATOM 0 H CYS A 10 2.575 4.847 0.434 1.00 0.00 H new ATOM 0 HA CYS A 10 3.866 4.825 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.366 2.464 3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.882 3.396 3.453 1.00 0.00 H new ATOM 159 N CYS A 11 5.834 4.110 1.705 1.00 0.00 N ATOM 160 CA CYS A 11 7.011 3.661 0.967 1.00 0.00 C ATOM 161 C CYS A 11 7.512 2.321 1.495 1.00 0.00 C ATOM 162 O CYS A 11 7.832 2.192 2.677 1.00 0.00 O ATOM 163 CB CYS A 11 8.136 4.696 1.050 1.00 0.00 C ATOM 164 SG CYS A 11 7.834 6.222 0.100 1.00 0.00 S ATOM 0 H CYS A 11 6.030 4.762 2.464 1.00 0.00 H new ATOM 0 HA CYS A 11 6.715 3.540 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.293 4.960 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.059 4.239 0.694 1.00 0.00 H new ATOM 169 N GLY A 12 7.600 1.332 0.609 1.00 0.00 N ATOM 170 CA GLY A 12 8.090 0.027 1.010 1.00 0.00 C ATOM 171 C GLY A 12 9.546 0.099 1.412 1.00 0.00 C ATOM 172 O GLY A 12 10.405 0.406 0.583 1.00 0.00 O ATOM 0 H GLY A 12 7.342 1.412 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.496 -0.349 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.970 -0.680 0.189 1.00 0.00 H new ATOM 176 N CYS A 13 9.790 -0.141 2.701 1.00 0.00 N ATOM 177 CA CYS A 13 11.122 -0.061 3.314 1.00 0.00 C ATOM 178 C CYS A 13 12.132 -1.067 2.819 1.00 0.00 C ATOM 179 O CYS A 13 13.312 -0.755 2.654 1.00 0.00 O ATOM 180 CB CYS A 13 11.010 -0.342 4.821 1.00 0.00 C ATOM 181 SG CYS A 13 10.633 -2.104 5.240 1.00 0.00 S ATOM 0 H CYS A 13 9.057 -0.401 3.362 1.00 0.00 H new ATOM 0 HA CYS A 13 11.466 0.940 3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.946 -0.058 5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.230 0.294 5.240 1.00 0.00 H new ATOM 186 N CYS A 14 11.700 -2.299 2.781 1.00 0.00 N ATOM 187 CA CYS A 14 12.601 -3.388 2.538 1.00 0.00 C ATOM 188 C CYS A 14 12.304 -4.204 1.281 1.00 0.00 C ATOM 189 O CYS A 14 12.520 -3.724 0.170 1.00 0.00 O ATOM 190 CB CYS A 14 12.515 -4.204 3.813 1.00 0.00 C ATOM 191 SG CYS A 14 12.453 -3.128 5.312 1.00 0.00 S ATOM 0 H CYS A 14 10.726 -2.572 2.916 1.00 0.00 H new ATOM 0 HA CYS A 14 13.608 -3.030 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 14 11.627 -4.835 3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.376 -4.869 3.878 1.00 0.00 H new ATOM 196 N HIS A 15 11.849 -5.447 1.454 1.00 0.00 N ATOM 197 CA HIS A 15 11.573 -6.316 0.312 1.00 0.00 C ATOM 198 C HIS A 15 10.767 -5.561 -0.730 1.00 0.00 C ATOM 199 O HIS A 15 11.073 -5.602 -1.921 1.00 0.00 O ATOM 200 CB HIS A 15 10.810 -7.564 0.760 1.00 0.00 C ATOM 201 CG HIS A 15 11.562 -8.405 1.745 1.00 0.00 C ATOM 202 ND1 HIS A 15 12.784 -8.978 1.467 1.00 0.00 N ATOM 203 CD2 HIS A 15 11.257 -8.769 3.014 1.00 0.00 C ATOM 204 CE1 HIS A 15 13.200 -9.659 2.521 1.00 0.00 C ATOM 205 NE2 HIS A 15 12.292 -9.547 3.473 1.00 0.00 N ATOM 0 H HIS A 15 11.666 -5.869 2.364 1.00 0.00 H new ATOM 0 HA HIS A 15 12.521 -6.627 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.862 -7.260 1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.573 -8.169 -0.115 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.367 -8.498 3.562 1.00 0.00 H new ATOM 0 HE1 HIS A 15 14.125 -10.212 2.591 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.350 -9.970 4.399 1.00 0.00 H new ATOM 214 N ARG A 16 9.761 -4.846 -0.262 1.00 0.00 N ATOM 215 CA ARG A 16 8.923 -4.043 -1.132 1.00 0.00 C ATOM 216 C ARG A 16 9.502 -2.631 -1.236 1.00 0.00 C ATOM 217 O ARG A 16 8.779 -1.661 -1.093 1.00 0.00 O ATOM 218 CB ARG A 16 7.497 -3.998 -0.576 1.00 0.00 C ATOM 219 CG ARG A 16 6.489 -3.331 -1.496 1.00 0.00 C ATOM 220 CD ARG A 16 5.140 -3.186 -0.813 1.00 0.00 C ATOM 221 NE ARG A 16 4.136 -2.597 -1.697 1.00 0.00 N ATOM 222 CZ ARG A 16 3.681 -3.186 -2.800 1.00 0.00 C ATOM 223 NH1 ARG A 16 4.119 -4.389 -3.146 1.00 0.00 N ATOM 224 NH2 ARG A 16 2.779 -2.573 -3.555 1.00 0.00 N ATOM 0 H ARG A 16 9.503 -4.805 0.724 1.00 0.00 H new ATOM 0 HA ARG A 16 8.895 -4.487 -2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.167 -5.016 -0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.507 -3.469 0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.857 -2.349 -1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.378 -3.919 -2.407 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.797 -4.165 -0.477 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.249 -2.564 0.076 1.00 0.00 H new ATOM 0 HE ARG A 16 3.762 -1.680 -1.454 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.808 -4.867 -2.566 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.767 -4.836 -3.993 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.434 -1.650 -3.290 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.430 -3.024 -4.401 1.00 0.00 H new ATOM 238 N SER A 17 10.819 -2.544 -1.464 1.00 0.00 N ATOM 239 CA SER A 17 11.537 -1.264 -1.566 1.00 0.00 C ATOM 240 C SER A 17 10.989 -0.399 -2.693 1.00 0.00 C ATOM 241 O SER A 17 11.671 -0.132 -3.684 1.00 0.00 O ATOM 242 CB SER A 17 13.031 -1.514 -1.789 1.00 0.00 C ATOM 243 OG SER A 17 13.253 -2.254 -2.978 1.00 0.00 O ATOM 0 H SER A 17 11.419 -3.360 -1.583 1.00 0.00 H new ATOM 0 HA SER A 17 11.390 -0.729 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.558 -0.561 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.443 -2.056 -0.938 1.00 0.00 H new ATOM 0 HG SER A 17 12.928 -1.742 -3.748 1.00 0.00 H new ATOM 249 N LYS A 18 9.750 0.029 -2.529 1.00 0.00 N ATOM 250 CA LYS A 18 9.082 0.866 -3.524 1.00 0.00 C ATOM 251 C LYS A 18 8.031 1.771 -2.886 1.00 0.00 C ATOM 252 O LYS A 18 7.171 1.299 -2.144 1.00 0.00 O ATOM 253 CB LYS A 18 8.435 -0.009 -4.601 1.00 0.00 C ATOM 254 CG LYS A 18 7.467 -1.044 -4.046 1.00 0.00 C ATOM 255 CD LYS A 18 6.889 -1.924 -5.146 1.00 0.00 C ATOM 256 CE LYS A 18 6.022 -1.128 -6.110 1.00 0.00 C ATOM 257 NZ LYS A 18 5.445 -1.989 -7.178 1.00 0.00 N ATOM 0 H LYS A 18 9.178 -0.188 -1.713 1.00 0.00 H new ATOM 0 HA LYS A 18 9.839 1.504 -3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.905 0.631 -5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.218 -0.520 -5.161 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.981 -1.667 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.656 -0.539 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.701 -2.399 -5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.297 -2.722 -4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.216 -0.644 -5.558 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.617 -0.336 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.861 -1.409 -7.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.214 -2.431 -7.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.856 -2.730 -6.746 1.00 0.00 H new ATOM 271 N CYS A 19 8.081 3.062 -3.196 1.00 0.00 N ATOM 272 CA CYS A 19 7.105 4.006 -2.661 1.00 0.00 C ATOM 273 C CYS A 19 5.751 3.832 -3.346 1.00 0.00 C ATOM 274 O CYS A 19 5.673 3.725 -4.569 1.00 0.00 O ATOM 275 CB CYS A 19 7.596 5.445 -2.824 1.00 0.00 C ATOM 276 SG CYS A 19 8.875 5.937 -1.625 1.00 0.00 S ATOM 0 H CYS A 19 8.781 3.477 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 19 6.986 3.798 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.991 5.570 -3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.746 6.120 -2.729 1.00 0.00 H new ATOM 281 N GLY A 20 4.688 3.800 -2.546 1.00 0.00 N ATOM 282 CA GLY A 20 3.350 3.634 -3.089 1.00 0.00 C ATOM 283 C GLY A 20 2.293 3.587 -2.004 1.00 0.00 C ATOM 284 O GLY A 20 2.515 3.012 -0.944 1.00 0.00 O ATOM 0 H GLY A 20 4.729 3.886 -1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.132 4.456 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.309 2.715 -3.674 1.00 0.00 H new ATOM 288 N MET A 21 1.144 4.195 -2.259 1.00 0.00 N ATOM 289 CA MET A 21 0.065 4.213 -1.278 1.00 0.00 C ATOM 290 C MET A 21 -0.427 2.793 -0.977 1.00 0.00 C ATOM 291 O MET A 21 -0.619 1.988 -1.888 1.00 0.00 O ATOM 292 CB MET A 21 -1.095 5.081 -1.772 1.00 0.00 C ATOM 293 CG MET A 21 -0.725 6.540 -2.005 1.00 0.00 C ATOM 294 SD MET A 21 0.310 6.781 -3.462 1.00 0.00 S ATOM 295 CE MET A 21 -0.786 6.198 -4.752 1.00 0.00 C ATOM 0 H MET A 21 0.934 4.680 -3.131 1.00 0.00 H new ATOM 0 HA MET A 21 0.456 4.642 -0.356 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.478 4.661 -2.702 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.905 5.035 -1.044 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.637 7.127 -2.113 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.202 6.921 -1.128 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.526 6.679 -5.695 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.684 5.118 -4.855 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.816 6.442 -4.492 1.00 0.00 H new ATOM 305 N CYS A 22 -0.625 2.497 0.311 1.00 0.00 N ATOM 306 CA CYS A 22 -1.093 1.177 0.746 1.00 0.00 C ATOM 307 C CYS A 22 -2.589 0.992 0.480 1.00 0.00 C ATOM 308 O CYS A 22 -3.312 0.464 1.324 1.00 0.00 O ATOM 309 CB CYS A 22 -0.817 0.974 2.243 1.00 0.00 C ATOM 310 SG CYS A 22 0.909 0.556 2.657 1.00 0.00 S ATOM 0 H CYS A 22 -0.468 3.156 1.073 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.544 0.434 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.092 1.885 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.466 0.180 2.613 1.00 0.00 H new