USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 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 9 CYS SG : rot -91:sc= 0.229 USER MOD Single : A 16 THR OG1 : rot 74:sc= 1.08 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.206 F(o=-0.76,f=-0.21) USER MOD Single : A 21 CYS SG : rot 89:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.082 5.002 6.476 1.00 25.00 N ATOM 130 CA CYS A 9 7.276 4.177 6.387 1.00 25.00 C ATOM 131 C CYS A 9 7.482 3.410 7.694 1.00 25.00 C ATOM 132 O CYS A 9 6.568 3.304 8.494 1.00 25.00 O ATOM 133 CB CYS A 9 8.481 5.078 6.100 1.00 25.00 C ATOM 134 SG CYS A 9 9.772 4.265 5.107 1.00 25.00 S ATOM 0 HA CYS A 9 7.165 3.453 5.580 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.140 5.972 5.578 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.913 5.406 7.045 1.00 25.00 H new ATOM 0 HG CYS A 9 10.633 3.695 5.897 1.00 25.00 H new ATOM 139 N GLY A 10 8.679 2.874 7.899 1.00 25.00 N ATOM 140 CA GLY A 10 9.010 2.219 9.159 1.00 25.00 C ATOM 141 C GLY A 10 8.177 0.997 9.503 1.00 25.00 C ATOM 142 O GLY A 10 8.049 0.641 10.657 1.00 25.00 O ATOM 0 H GLY A 10 9.434 2.880 7.213 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.059 1.925 9.130 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.905 2.946 9.964 1.00 25.00 H new ATOM 146 N GLY A 11 7.592 0.368 8.492 1.00 25.00 N ATOM 147 CA GLY A 11 6.739 -0.794 8.715 1.00 25.00 C ATOM 148 C GLY A 11 5.264 -0.451 8.699 1.00 25.00 C ATOM 149 O GLY A 11 4.460 -1.272 8.294 1.00 25.00 O ATOM 0 H GLY A 11 7.691 0.640 7.514 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.942 -1.541 7.947 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.992 -1.246 9.674 1.00 25.00 H new ATOM 153 N GLU A 12 4.915 0.788 9.030 1.00 25.00 N ATOM 154 CA GLU A 12 3.514 1.242 9.009 1.00 25.00 C ATOM 155 C GLU A 12 2.933 1.109 7.605 1.00 25.00 C ATOM 156 O GLU A 12 1.741 0.893 7.417 1.00 25.00 O ATOM 157 CB GLU A 12 3.426 2.708 9.439 1.00 25.00 C ATOM 158 CG GLU A 12 3.984 2.996 10.826 1.00 25.00 C ATOM 159 CD GLU A 12 4.060 4.468 11.110 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.717 5.233 10.462 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.331 4.837 12.116 1.00 25.00 O ATOM 0 H GLU A 12 5.581 1.505 9.318 1.00 25.00 H new ATOM 0 HA GLU A 12 2.947 0.620 9.701 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.961 3.319 8.712 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.382 3.020 9.410 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.356 2.515 11.576 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.978 2.558 10.914 1.00 25.00 H new ATOM 168 N LEU A 13 3.805 1.212 6.615 1.00 25.00 N ATOM 169 CA LEU A 13 3.424 1.039 5.217 1.00 25.00 C ATOM 170 C LEU A 13 2.865 -0.364 4.964 1.00 25.00 C ATOM 171 O LEU A 13 1.897 -0.533 4.236 1.00 25.00 O ATOM 172 CB LEU A 13 4.655 1.277 4.333 1.00 25.00 C ATOM 173 CG LEU A 13 4.477 1.127 2.812 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.328 1.963 2.285 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.777 1.544 2.122 1.00 25.00 C ATOM 0 H LEU A 13 4.794 1.417 6.754 1.00 25.00 H new ATOM 0 HA LEU A 13 2.642 1.758 4.975 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.022 2.284 4.531 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.436 0.586 4.650 1.00 25.00 H new ATOM 0 HG LEU A 13 4.242 0.084 2.597 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.242 1.824 1.207 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.401 1.652 2.766 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.514 3.015 2.502 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.665 1.442 1.043 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.002 2.582 2.367 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.591 0.905 2.464 1.00 25.00 H new ATOM 187 N VAL A 14 3.479 -1.364 5.579 1.00 25.00 N ATOM 188 CA VAL A 14 3.062 -2.758 5.418 1.00 25.00 C ATOM 189 C VAL A 14 1.715 -2.955 6.101 1.00 25.00 C ATOM 190 O VAL A 14 0.830 -3.613 5.564 1.00 25.00 O ATOM 191 CB VAL A 14 4.111 -3.731 6.057 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.688 -5.189 5.923 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.482 -3.550 5.387 1.00 25.00 C ATOM 0 H VAL A 14 4.277 -1.238 6.202 1.00 25.00 H new ATOM 0 HA VAL A 14 2.985 -2.980 4.354 1.00 25.00 H new ATOM 0 HB VAL A 14 4.173 -3.483 7.117 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.443 -5.830 6.379 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.733 -5.338 6.426 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.586 -5.443 4.868 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.201 -4.232 5.840 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.398 -3.767 4.322 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.820 -2.523 5.523 1.00 25.00 H new ATOM 203 N ASP A 15 1.559 -2.359 7.271 1.00 25.00 N ATOM 204 CA ASP A 15 0.318 -2.482 8.037 1.00 25.00 C ATOM 205 C ASP A 15 -0.837 -1.847 7.263 1.00 25.00 C ATOM 206 O ASP A 15 -1.939 -2.388 7.179 1.00 25.00 O ATOM 207 CB ASP A 15 0.478 -1.781 9.390 1.00 25.00 C ATOM 208 CG ASP A 15 1.672 -2.299 10.180 1.00 25.00 C ATOM 209 OD1 ASP A 15 2.390 -1.459 10.769 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.934 -3.520 10.159 1.00 25.00 O ATOM 0 H ASP A 15 2.274 -1.783 7.716 1.00 25.00 H new ATOM 0 HA ASP A 15 0.101 -3.538 8.199 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.591 -0.709 9.228 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.430 -1.921 9.977 1.00 25.00 H new ATOM 215 N THR A 16 -0.560 -0.710 6.650 1.00 25.00 N ATOM 216 CA THR A 16 -1.554 -0.013 5.843 1.00 25.00 C ATOM 217 C THR A 16 -1.899 -0.827 4.604 1.00 25.00 C ATOM 218 O THR A 16 -3.060 -0.930 4.230 1.00 25.00 O ATOM 219 CB THR A 16 -1.038 1.367 5.410 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.638 2.102 6.567 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.110 2.170 4.688 1.00 25.00 C ATOM 0 H THR A 16 0.347 -0.246 6.694 1.00 25.00 H new ATOM 0 HA THR A 16 -2.447 0.116 6.455 1.00 25.00 H new ATOM 0 HB THR A 16 -0.201 1.209 4.730 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.204 1.737 6.911 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.705 3.140 4.398 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.431 1.630 3.797 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.963 2.316 5.351 1.00 25.00 H new ATOM 229 N LEU A 17 -0.904 -1.443 3.987 1.00 25.00 N ATOM 230 CA LEU A 17 -1.143 -2.283 2.816 1.00 25.00 C ATOM 231 C LEU A 17 -2.033 -3.473 3.185 1.00 25.00 C ATOM 232 O LEU A 17 -2.930 -3.826 2.428 1.00 25.00 O ATOM 233 CB LEU A 17 0.188 -2.765 2.230 1.00 25.00 C ATOM 234 CG LEU A 17 0.872 -1.781 1.267 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.369 -2.023 1.212 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.295 -1.909 -0.145 1.00 25.00 C ATOM 0 H LEU A 17 0.073 -1.380 4.272 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.659 -1.691 2.060 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.872 -2.980 3.051 1.00 25.00 H new ATOM 0 HB3 LEU A 17 0.017 -3.704 1.704 1.00 25.00 H new ATOM 0 HG LEU A 17 0.685 -0.776 1.645 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.827 -1.313 0.523 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.796 -1.891 2.206 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.561 -3.039 0.867 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.795 -1.203 -0.808 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.451 -2.924 -0.511 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.773 -1.692 -0.123 1.00 25.00 H new ATOM 248 N GLN A 18 -1.850 -4.045 4.367 1.00 25.00 N ATOM 249 CA GLN A 18 -2.732 -5.124 4.828 1.00 25.00 C ATOM 250 C GLN A 18 -4.165 -4.611 4.960 1.00 25.00 C ATOM 251 O GLN A 18 -5.108 -5.266 4.529 1.00 25.00 O ATOM 252 CB GLN A 18 -2.291 -5.659 6.198 1.00 25.00 C ATOM 253 CG GLN A 18 -1.005 -6.449 6.184 1.00 25.00 C ATOM 254 CD GLN A 18 -0.523 -6.769 7.578 1.00 25.00 C ATOM 255 OE1 GLN A 18 0.762 -6.720 7.767 1.00 25.00 O flip ATOM 256 NE2 GLN A 18 -1.303 -7.057 8.469 1.00 25.00 N flip ATOM 0 H GLN A 18 -1.111 -3.789 5.021 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.677 -5.925 4.091 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.177 -4.818 6.882 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.084 -6.290 6.599 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.155 -7.376 5.631 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.238 -5.883 5.656 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -2.305 -7.085 8.280 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -0.954 -7.270 9.403 1.00 25.00 H new ATOM 265 N PHE A 19 -4.329 -3.444 5.564 1.00 25.00 N ATOM 266 CA PHE A 19 -5.658 -2.893 5.804 1.00 25.00 C ATOM 267 C PHE A 19 -6.392 -2.509 4.515 1.00 25.00 C ATOM 268 O PHE A 19 -7.569 -2.812 4.345 1.00 25.00 O ATOM 269 CB PHE A 19 -5.539 -1.668 6.715 1.00 25.00 C ATOM 270 CG PHE A 19 -6.858 -1.200 7.267 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.604 -0.206 6.604 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.361 -1.752 8.461 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.851 0.227 7.121 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.607 -1.328 8.987 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.353 -0.336 8.314 1.00 25.00 C ATOM 0 H PHE A 19 -3.562 -2.860 5.897 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.250 -3.674 6.281 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.871 -1.905 7.543 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.078 -0.853 6.157 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.222 0.231 5.693 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.791 -2.507 8.982 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.416 0.987 6.602 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.985 -1.763 9.901 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.303 -0.010 8.710 1.00 25.00 H new ATOM 285 N VAL A 20 -5.700 -1.829 3.609 1.00 25.00 N ATOM 286 CA VAL A 20 -6.311 -1.355 2.362 1.00 25.00 C ATOM 287 C VAL A 20 -6.647 -2.522 1.426 1.00 25.00 C ATOM 288 O VAL A 20 -7.673 -2.509 0.741 1.00 25.00 O ATOM 289 CB VAL A 20 -5.357 -0.343 1.631 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.900 0.062 0.257 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.179 0.931 2.476 1.00 25.00 C ATOM 0 H VAL A 20 -4.713 -1.590 3.710 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.240 -0.847 2.623 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.401 -0.849 1.498 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.211 0.762 -0.215 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.002 -0.824 -0.369 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.874 0.536 0.376 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.516 1.622 1.957 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.149 1.405 2.629 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.746 0.670 3.442 1.00 25.00 H new ATOM 301 N CYS A 21 -5.786 -3.523 1.370 1.00 25.00 N ATOM 302 CA CYS A 21 -5.986 -4.627 0.435 1.00 25.00 C ATOM 303 C CYS A 21 -6.846 -5.756 0.998 1.00 25.00 C ATOM 304 O CYS A 21 -7.491 -6.491 0.237 1.00 25.00 O ATOM 305 CB CYS A 21 -4.633 -5.151 -0.010 1.00 25.00 C ATOM 306 SG CYS A 21 -3.566 -3.816 -0.652 1.00 25.00 S ATOM 0 H CYS A 21 -4.951 -3.599 1.951 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.540 -4.235 -0.418 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.138 -5.639 0.830 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.772 -5.908 -0.782 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.891 -3.291 0.327 1.00 25.00 H new ATOM 311 N GLY A 22 -6.886 -5.876 2.317 1.00 25.00 N ATOM 312 CA GLY A 22 -7.716 -6.878 2.960 1.00 25.00 C ATOM 313 C GLY A 22 -7.215 -8.295 2.773 1.00 25.00 C ATOM 314 O GLY A 22 -6.012 -8.554 2.717 1.00 25.00 O ATOM 0 H GLY A 22 -6.353 -5.291 2.961 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.773 -6.660 4.026 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.729 -6.805 2.565 1.00 25.00 H new ATOM 318 N ASP A 23 -8.159 -9.218 2.646 1.00 25.00 N ATOM 319 CA ASP A 23 -7.878 -10.653 2.497 1.00 25.00 C ATOM 320 C ASP A 23 -7.153 -10.990 1.198 1.00 25.00 C ATOM 321 O ASP A 23 -6.690 -12.104 0.998 1.00 25.00 O ATOM 322 CB ASP A 23 -9.205 -11.426 2.499 1.00 25.00 C ATOM 323 CG ASP A 23 -10.039 -11.175 1.237 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.315 -12.138 0.495 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.442 -10.010 0.992 1.00 25.00 O ATOM 0 H ASP A 23 -9.155 -8.996 2.643 1.00 25.00 H new ATOM 0 HA ASP A 23 -7.233 -10.933 3.330 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.999 -12.493 2.587 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.786 -11.140 3.376 1.00 25.00 H new ATOM 330 N ARG A 24 -7.105 -10.021 0.299 1.00 25.00 N ATOM 331 CA ARG A 24 -6.572 -10.231 -1.040 1.00 25.00 C ATOM 332 C ARG A 24 -5.053 -10.203 -1.096 1.00 25.00 C ATOM 333 O ARG A 24 -4.451 -10.751 -2.016 1.00 25.00 O ATOM 334 CB ARG A 24 -7.140 -9.158 -1.955 1.00 25.00 C ATOM 335 CG ARG A 24 -8.670 -9.089 -1.892 1.00 25.00 C ATOM 336 CD ARG A 24 -9.240 -8.131 -2.911 1.00 25.00 C ATOM 337 NE ARG A 24 -8.671 -6.784 -2.764 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.210 -6.037 -3.761 1.00 25.00 C ATOM 339 NH1 ARG A 24 -8.215 -6.439 -5.011 1.00 25.00 N ATOM 340 NH2 ARG A 24 -7.735 -4.856 -3.486 1.00 25.00 N ATOM 0 H ARG A 24 -7.432 -9.071 0.474 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.870 -11.229 -1.362 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.723 -8.190 -1.678 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.830 -9.357 -2.981 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.084 -10.083 -2.059 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.977 -8.780 -0.893 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.038 -8.504 -3.915 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.323 -8.083 -2.800 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.627 -6.392 -1.823 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -8.584 -7.360 -5.249 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -7.850 -5.830 -5.744 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -7.723 -4.523 -2.522 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -7.375 -4.264 -4.235 1.00 25.00 H new