USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0.0849 USER MOD Single : A 14 ASN : amide:sc= 0.0564 K(o=0.056,f=-1.8!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.543 7.552 2.872 1.00 0.00 N ATOM 127 CA ASP A 9 -8.348 7.930 2.065 1.00 0.00 C ATOM 128 C ASP A 9 -7.249 6.881 2.246 1.00 0.00 C ATOM 129 O ASP A 9 -6.826 6.243 1.302 1.00 0.00 O ATOM 130 CB ASP A 9 -7.829 9.294 2.528 1.00 0.00 C ATOM 131 CG ASP A 9 -6.544 9.634 1.772 1.00 0.00 C ATOM 132 OD1 ASP A 9 -6.509 9.411 0.572 1.00 0.00 O ATOM 133 OD2 ASP A 9 -5.616 10.111 2.403 1.00 0.00 O ATOM 0 HA ASP A 9 -8.628 7.983 1.013 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.582 10.061 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.639 9.277 3.601 1.00 0.00 H new ATOM 138 N THR A 10 -6.781 6.697 3.451 1.00 0.00 N ATOM 139 CA THR A 10 -5.709 5.689 3.690 1.00 0.00 C ATOM 140 C THR A 10 -6.025 4.410 2.913 1.00 0.00 C ATOM 141 O THR A 10 -5.165 3.822 2.289 1.00 0.00 O ATOM 142 CB THR A 10 -5.631 5.373 5.186 1.00 0.00 C ATOM 143 OG1 THR A 10 -6.764 5.919 5.846 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.355 5.978 5.774 1.00 0.00 C ATOM 0 H THR A 10 -7.095 7.201 4.280 1.00 0.00 H new ATOM 0 HA THR A 10 -4.753 6.089 3.353 1.00 0.00 H new ATOM 0 HB THR A 10 -5.615 4.292 5.326 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.715 5.715 6.803 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.302 5.752 6.839 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.486 5.555 5.270 1.00 0.00 H new ATOM 0 HG23 THR A 10 -4.366 7.059 5.633 1.00 0.00 H new ATOM 152 N PHE A 11 -7.255 3.975 2.948 1.00 0.00 N ATOM 153 CA PHE A 11 -7.630 2.735 2.213 1.00 0.00 C ATOM 154 C PHE A 11 -7.347 2.914 0.719 1.00 0.00 C ATOM 155 O PHE A 11 -6.660 2.119 0.108 1.00 0.00 O ATOM 156 CB PHE A 11 -9.121 2.455 2.417 1.00 0.00 C ATOM 157 CG PHE A 11 -9.310 1.045 2.922 1.00 0.00 C ATOM 158 CD1 PHE A 11 -8.564 -0.002 2.369 1.00 0.00 C ATOM 159 CD2 PHE A 11 -10.233 0.784 3.942 1.00 0.00 C ATOM 160 CE1 PHE A 11 -8.739 -1.311 2.836 1.00 0.00 C ATOM 161 CE2 PHE A 11 -10.409 -0.524 4.409 1.00 0.00 C ATOM 162 CZ PHE A 11 -9.662 -1.571 3.857 1.00 0.00 C ATOM 0 H PHE A 11 -8.017 4.426 3.455 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.044 1.899 2.594 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.540 3.166 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.658 2.590 1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.853 0.199 1.582 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.809 1.592 4.369 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.163 -2.119 2.409 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.121 -0.725 5.195 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.797 -2.580 4.218 1.00 0.00 H new ATOM 172 N LEU A 12 -7.874 3.949 0.123 1.00 0.00 N ATOM 173 CA LEU A 12 -7.641 4.174 -1.333 1.00 0.00 C ATOM 174 C LEU A 12 -6.197 4.625 -1.566 1.00 0.00 C ATOM 175 O LEU A 12 -5.775 4.819 -2.688 1.00 0.00 O ATOM 176 CB LEU A 12 -8.599 5.255 -1.839 1.00 0.00 C ATOM 177 CG LEU A 12 -9.656 4.620 -2.746 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.900 4.283 -1.922 1.00 0.00 C ATOM 179 CD2 LEU A 12 -10.031 5.605 -3.856 1.00 0.00 C ATOM 0 H LEU A 12 -8.457 4.649 0.582 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.817 3.244 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.079 5.753 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.046 6.018 -2.387 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.256 3.708 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.653 3.831 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.633 3.583 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.302 5.195 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.784 5.155 -4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.432 6.517 -3.413 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.145 5.846 -4.443 1.00 0.00 H new ATOM 191 N ASP A 13 -5.435 4.797 -0.520 1.00 0.00 N ATOM 192 CA ASP A 13 -4.023 5.239 -0.696 1.00 0.00 C ATOM 193 C ASP A 13 -3.266 4.213 -1.543 1.00 0.00 C ATOM 194 O ASP A 13 -2.793 4.513 -2.621 1.00 0.00 O ATOM 195 CB ASP A 13 -3.351 5.368 0.673 1.00 0.00 C ATOM 196 CG ASP A 13 -2.444 6.601 0.680 1.00 0.00 C ATOM 197 OD1 ASP A 13 -1.794 6.839 -0.324 1.00 0.00 O ATOM 198 OD2 ASP A 13 -2.414 7.284 1.690 1.00 0.00 O ATOM 0 H ASP A 13 -5.728 4.651 0.446 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.008 6.206 -1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.106 5.454 1.454 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.768 4.473 0.890 1.00 0.00 H new ATOM 203 N ASN A 14 -3.149 3.004 -1.066 1.00 0.00 N ATOM 204 CA ASN A 14 -2.425 1.964 -1.851 1.00 0.00 C ATOM 205 C ASN A 14 -3.403 1.279 -2.807 1.00 0.00 C ATOM 206 O ASN A 14 -3.079 0.993 -3.942 1.00 0.00 O ATOM 207 CB ASN A 14 -1.823 0.921 -0.901 1.00 0.00 C ATOM 208 CG ASN A 14 -2.815 0.608 0.221 1.00 0.00 C ATOM 209 OD1 ASN A 14 -2.905 1.336 1.189 1.00 0.00 O ATOM 210 ND2 ASN A 14 -3.567 -0.456 0.133 1.00 0.00 N ATOM 0 H ASN A 14 -3.522 2.692 -0.169 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.624 2.434 -2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.583 0.011 -1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.890 1.295 -0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.229 -0.675 0.877 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.492 -1.068 -0.680 1.00 0.00 H new ATOM 217 N MET A 15 -4.599 1.019 -2.356 1.00 0.00 N ATOM 218 CA MET A 15 -5.602 0.355 -3.237 1.00 0.00 C ATOM 219 C MET A 15 -4.938 -0.780 -4.011 1.00 0.00 C ATOM 220 O MET A 15 -4.874 -0.763 -5.224 1.00 0.00 O ATOM 221 CB MET A 15 -6.174 1.375 -4.224 1.00 0.00 C ATOM 222 CG MET A 15 -7.199 0.690 -5.129 1.00 0.00 C ATOM 223 SD MET A 15 -6.593 0.689 -6.835 1.00 0.00 S ATOM 224 CE MET A 15 -8.029 1.497 -7.585 1.00 0.00 C ATOM 0 H MET A 15 -4.926 1.238 -1.415 1.00 0.00 H new ATOM 0 HA MET A 15 -6.406 -0.048 -2.622 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.643 2.197 -3.683 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.372 1.805 -4.825 1.00 0.00 H new ATOM 0 HG2 MET A 15 -7.371 -0.332 -4.792 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.155 1.210 -5.072 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.869 1.601 -8.658 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.919 0.894 -7.408 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.165 2.483 -7.141 1.00 0.00 H new ATOM 234 N ARG A 16 -4.457 -1.776 -3.321 1.00 0.00 N ATOM 235 CA ARG A 16 -3.818 -2.922 -4.020 1.00 0.00 C ATOM 236 C ARG A 16 -4.911 -3.928 -4.380 1.00 0.00 C ATOM 237 O ARG A 16 -4.862 -5.077 -3.992 1.00 0.00 O ATOM 238 CB ARG A 16 -2.795 -3.588 -3.097 1.00 0.00 C ATOM 239 CG ARG A 16 -1.388 -3.092 -3.442 1.00 0.00 C ATOM 240 CD ARG A 16 -0.388 -3.644 -2.425 1.00 0.00 C ATOM 241 NE ARG A 16 0.254 -2.514 -1.695 1.00 0.00 N ATOM 242 CZ ARG A 16 1.485 -2.624 -1.275 1.00 0.00 C ATOM 243 NH1 ARG A 16 2.457 -2.079 -1.953 1.00 0.00 N ATOM 244 NH2 ARG A 16 1.743 -3.280 -0.176 1.00 0.00 N ATOM 0 H ARG A 16 -4.479 -1.845 -2.304 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.307 -2.576 -4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.027 -3.359 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.845 -4.672 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.114 -3.412 -4.447 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.364 -2.002 -3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.896 -4.304 -1.721 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.370 -4.241 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.269 -1.655 -1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.255 -1.567 -2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.419 -2.165 -1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.983 -3.706 0.354 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.705 -3.366 0.153 1.00 0.00 H new ATOM 258 N VAL A 17 -5.910 -3.488 -5.104 1.00 0.00 N ATOM 259 CA VAL A 17 -7.028 -4.397 -5.480 1.00 0.00 C ATOM 260 C VAL A 17 -7.400 -5.260 -4.274 1.00 0.00 C ATOM 261 O VAL A 17 -7.647 -6.442 -4.398 1.00 0.00 O ATOM 262 CB VAL A 17 -6.609 -5.290 -6.652 1.00 0.00 C ATOM 263 CG1 VAL A 17 -5.376 -6.108 -6.267 1.00 0.00 C ATOM 264 CG2 VAL A 17 -7.759 -6.237 -7.002 1.00 0.00 C ATOM 0 H VAL A 17 -5.996 -2.533 -5.451 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.890 -3.804 -5.785 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.370 -4.666 -7.513 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.083 -6.741 -7.105 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.556 -5.435 -6.017 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.608 -6.732 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.465 -6.874 -7.836 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.996 -6.857 -6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.637 -5.655 -7.282 1.00 0.00 H new ATOM 274 N GLY A 18 -7.437 -4.674 -3.106 1.00 0.00 N ATOM 275 CA GLY A 18 -7.790 -5.464 -1.892 1.00 0.00 C ATOM 276 C GLY A 18 -6.833 -6.654 -1.770 1.00 0.00 C ATOM 277 O GLY A 18 -7.027 -7.669 -2.409 1.00 0.00 O ATOM 0 H GLY A 18 -7.239 -3.687 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.724 -4.836 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.820 -5.815 -1.959 1.00 0.00 H new