USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 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 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl -161:sc= -0.079 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -9.276 7.527 3.133 1.00 0.00 N ATOM 127 CA ASP A 9 -8.189 8.161 2.333 1.00 0.00 C ATOM 128 C ASP A 9 -6.992 7.211 2.258 1.00 0.00 C ATOM 129 O ASP A 9 -6.547 6.839 1.188 1.00 0.00 O ATOM 130 CB ASP A 9 -7.762 9.470 3.003 1.00 0.00 C ATOM 131 CG ASP A 9 -8.887 10.499 2.879 1.00 0.00 C ATOM 132 OD1 ASP A 9 -10.038 10.103 2.972 1.00 0.00 O ATOM 133 OD2 ASP A 9 -8.579 11.664 2.693 1.00 0.00 O ATOM 0 HA ASP A 9 -8.551 8.369 1.326 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.530 9.294 4.053 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.854 9.851 2.535 1.00 0.00 H new ATOM 138 N THR A 10 -6.467 6.812 3.385 1.00 0.00 N ATOM 139 CA THR A 10 -5.301 5.884 3.379 1.00 0.00 C ATOM 140 C THR A 10 -5.686 4.589 2.660 1.00 0.00 C ATOM 141 O THR A 10 -4.839 3.828 2.235 1.00 0.00 O ATOM 142 CB THR A 10 -4.893 5.570 4.821 1.00 0.00 C ATOM 143 OG1 THR A 10 -4.623 6.784 5.509 1.00 0.00 O ATOM 144 CG2 THR A 10 -3.641 4.692 4.821 1.00 0.00 C ATOM 0 H THR A 10 -6.796 7.089 4.310 1.00 0.00 H new ATOM 0 HA THR A 10 -4.464 6.351 2.860 1.00 0.00 H new ATOM 0 HB THR A 10 -5.704 5.040 5.321 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.363 6.586 6.433 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.352 4.470 5.848 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.849 3.761 4.293 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.828 5.218 4.321 1.00 0.00 H new ATOM 152 N PHE A 11 -6.959 4.334 2.520 1.00 0.00 N ATOM 153 CA PHE A 11 -7.400 3.090 1.827 1.00 0.00 C ATOM 154 C PHE A 11 -7.212 3.258 0.318 1.00 0.00 C ATOM 155 O PHE A 11 -6.505 2.501 -0.317 1.00 0.00 O ATOM 156 CB PHE A 11 -8.878 2.835 2.132 1.00 0.00 C ATOM 157 CG PHE A 11 -9.203 1.383 1.874 1.00 0.00 C ATOM 158 CD1 PHE A 11 -8.622 0.382 2.662 1.00 0.00 C ATOM 159 CD2 PHE A 11 -10.088 1.038 0.846 1.00 0.00 C ATOM 160 CE1 PHE A 11 -8.926 -0.963 2.421 1.00 0.00 C ATOM 161 CE2 PHE A 11 -10.392 -0.306 0.605 1.00 0.00 C ATOM 162 CZ PHE A 11 -9.811 -1.307 1.393 1.00 0.00 C ATOM 0 H PHE A 11 -7.713 4.934 2.856 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.806 2.246 2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.095 3.088 3.170 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.504 3.475 1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.939 0.648 3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.537 1.810 0.238 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.478 -1.735 3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.075 -0.571 -0.189 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.046 -2.345 1.207 1.00 0.00 H new ATOM 172 N LEU A 12 -7.835 4.248 -0.260 1.00 0.00 N ATOM 173 CA LEU A 12 -7.685 4.468 -1.724 1.00 0.00 C ATOM 174 C LEU A 12 -6.206 4.687 -2.043 1.00 0.00 C ATOM 175 O LEU A 12 -5.745 4.404 -3.131 1.00 0.00 O ATOM 176 CB LEU A 12 -8.489 5.703 -2.138 1.00 0.00 C ATOM 177 CG LEU A 12 -9.761 5.267 -2.867 1.00 0.00 C ATOM 178 CD1 LEU A 12 -10.762 4.703 -1.856 1.00 0.00 C ATOM 179 CD2 LEU A 12 -10.381 6.474 -3.576 1.00 0.00 C ATOM 0 H LEU A 12 -8.441 4.914 0.219 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.054 3.600 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.746 6.293 -1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.887 6.341 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.513 4.500 -3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.668 4.392 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.322 3.844 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.009 5.470 -1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.288 6.164 -4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.628 7.240 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.670 6.878 -4.296 1.00 0.00 H new ATOM 191 N ASP A 13 -5.457 5.182 -1.096 1.00 0.00 N ATOM 192 CA ASP A 13 -4.005 5.412 -1.336 1.00 0.00 C ATOM 193 C ASP A 13 -3.309 4.062 -1.512 1.00 0.00 C ATOM 194 O ASP A 13 -2.537 3.864 -2.430 1.00 0.00 O ATOM 195 CB ASP A 13 -3.398 6.148 -0.139 1.00 0.00 C ATOM 196 CG ASP A 13 -2.844 7.499 -0.597 1.00 0.00 C ATOM 197 OD1 ASP A 13 -2.155 7.525 -1.604 1.00 0.00 O ATOM 198 OD2 ASP A 13 -3.117 8.485 0.068 1.00 0.00 O ATOM 0 H ASP A 13 -5.789 5.437 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.872 6.015 -2.234 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.154 6.296 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.603 5.549 0.305 1.00 0.00 H new ATOM 203 N ASN A 14 -3.581 3.128 -0.640 1.00 0.00 N ATOM 204 CA ASN A 14 -2.943 1.788 -0.755 1.00 0.00 C ATOM 205 C ASN A 14 -4.001 0.761 -1.166 1.00 0.00 C ATOM 206 O ASN A 14 -3.978 -0.375 -0.735 1.00 0.00 O ATOM 207 CB ASN A 14 -2.345 1.390 0.595 1.00 0.00 C ATOM 208 CG ASN A 14 -0.839 1.661 0.587 1.00 0.00 C ATOM 209 OD1 ASN A 14 -0.415 2.797 0.506 1.00 0.00 O ATOM 210 ND2 ASN A 14 -0.008 0.659 0.670 1.00 0.00 N ATOM 0 H ASN A 14 -4.219 3.237 0.148 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.153 1.822 -1.505 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.822 1.954 1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.534 0.335 0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.998 0.829 0.667 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.364 -0.294 0.738 1.00 0.00 H new ATOM 217 N MET A 15 -4.931 1.154 -1.994 1.00 0.00 N ATOM 218 CA MET A 15 -5.993 0.203 -2.432 1.00 0.00 C ATOM 219 C MET A 15 -5.490 -0.614 -3.626 1.00 0.00 C ATOM 220 O MET A 15 -6.148 -0.712 -4.643 1.00 0.00 O ATOM 221 CB MET A 15 -7.241 0.987 -2.843 1.00 0.00 C ATOM 222 CG MET A 15 -8.438 0.516 -2.016 1.00 0.00 C ATOM 223 SD MET A 15 -9.094 -1.016 -2.722 1.00 0.00 S ATOM 224 CE MET A 15 -10.784 -0.433 -2.999 1.00 0.00 C ATOM 0 H MET A 15 -5.001 2.093 -2.386 1.00 0.00 H new ATOM 0 HA MET A 15 -6.238 -0.469 -1.610 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.079 2.054 -2.691 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.440 0.843 -3.905 1.00 0.00 H new ATOM 0 HG2 MET A 15 -8.137 0.352 -0.981 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.211 1.284 -2.005 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.450 -1.288 -3.112 1.00 0.00 H new ATOM 0 HE2 MET A 15 -11.106 0.168 -2.148 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.816 0.173 -3.904 1.00 0.00 H new ATOM 234 N ARG A 16 -4.329 -1.201 -3.512 1.00 0.00 N ATOM 235 CA ARG A 16 -3.788 -2.009 -4.642 1.00 0.00 C ATOM 236 C ARG A 16 -4.185 -3.475 -4.459 1.00 0.00 C ATOM 237 O ARG A 16 -3.347 -4.353 -4.403 1.00 0.00 O ATOM 238 CB ARG A 16 -2.263 -1.894 -4.663 1.00 0.00 C ATOM 239 CG ARG A 16 -1.740 -2.275 -6.049 1.00 0.00 C ATOM 240 CD ARG A 16 -0.215 -2.159 -6.068 1.00 0.00 C ATOM 241 NE ARG A 16 0.249 -1.921 -7.464 1.00 0.00 N ATOM 242 CZ ARG A 16 1.495 -2.139 -7.783 1.00 0.00 C ATOM 243 NH1 ARG A 16 2.030 -3.310 -7.565 1.00 0.00 N ATOM 244 NH2 ARG A 16 2.207 -1.186 -8.320 1.00 0.00 N ATOM 0 H ARG A 16 -3.732 -1.156 -2.686 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.196 -1.638 -5.582 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.961 -0.876 -4.416 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.828 -2.547 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.041 -3.293 -6.296 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.175 -1.622 -6.806 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.106 -1.341 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.234 -3.071 -5.675 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.407 -1.588 -8.170 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.474 -4.055 -7.145 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.004 -3.480 -7.815 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.789 -0.271 -8.490 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.181 -1.356 -8.570 1.00 0.00 H new ATOM 258 N VAL A 17 -5.458 -3.748 -4.366 1.00 0.00 N ATOM 259 CA VAL A 17 -5.908 -5.157 -4.187 1.00 0.00 C ATOM 260 C VAL A 17 -5.408 -5.688 -2.842 1.00 0.00 C ATOM 261 O VAL A 17 -5.247 -6.877 -2.653 1.00 0.00 O ATOM 262 CB VAL A 17 -5.347 -6.022 -5.318 1.00 0.00 C ATOM 263 CG1 VAL A 17 -6.207 -7.276 -5.479 1.00 0.00 C ATOM 264 CG2 VAL A 17 -5.363 -5.226 -6.625 1.00 0.00 C ATOM 0 H VAL A 17 -6.206 -3.056 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.997 -5.194 -4.209 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.324 -6.311 -5.078 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.806 -7.891 -6.285 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.198 -7.845 -4.549 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.231 -6.987 -5.718 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.963 -5.842 -7.431 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.387 -4.937 -6.863 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.750 -4.332 -6.514 1.00 0.00 H new ATOM 274 N GLY A 18 -5.163 -4.815 -1.902 1.00 0.00 N ATOM 275 CA GLY A 18 -4.677 -5.271 -0.569 1.00 0.00 C ATOM 276 C GLY A 18 -3.227 -5.751 -0.686 1.00 0.00 C ATOM 277 O GLY A 18 -2.713 -5.908 -1.776 1.00 0.00 O ATOM 0 H GLY A 18 -5.279 -3.806 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.744 -4.456 0.152 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.309 -6.078 -0.197 1.00 0.00 H new