USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 110 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 13 SER OG : rot 170:sc= -0.0754 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -4.84! USER MOD Single : A 23 SER OG : rot 180:sc= 0.029 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0374 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -5.168 -1.197 -5.171 1.00 0.00 N ATOM 133 CA PRO A 10 -4.653 -1.283 -6.541 1.00 0.00 C ATOM 134 C PRO A 10 -3.439 -0.390 -6.780 1.00 0.00 C ATOM 135 O PRO A 10 -3.356 0.722 -6.260 1.00 0.00 O ATOM 136 CB PRO A 10 -5.838 -0.819 -7.384 1.00 0.00 C ATOM 137 CG PRO A 10 -7.031 -1.234 -6.597 1.00 0.00 C ATOM 138 CD PRO A 10 -6.645 -1.087 -5.149 1.00 0.00 C ATOM 0 HA PRO A 10 -4.301 -2.287 -6.780 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.819 0.260 -7.539 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.831 -1.283 -8.370 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.892 -0.610 -6.836 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.309 -2.263 -6.824 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.970 -0.129 -4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.096 -1.865 -4.533 1.00 0.00 H new ATOM 146 N GLY A 11 -2.511 -0.887 -7.591 1.00 0.00 N ATOM 147 CA GLY A 11 -1.310 -0.125 -7.922 1.00 0.00 C ATOM 148 C GLY A 11 -0.268 -0.078 -6.815 1.00 0.00 C ATOM 149 O GLY A 11 0.871 0.318 -7.062 1.00 0.00 O ATOM 0 H GLY A 11 -2.565 -1.807 -8.029 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.855 -0.557 -8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.600 0.895 -8.174 1.00 0.00 H new ATOM 153 N CYS A 12 -0.641 -0.450 -5.591 1.00 0.00 N ATOM 154 CA CYS A 12 0.300 -0.400 -4.479 1.00 0.00 C ATOM 155 C CYS A 12 1.583 -1.157 -4.760 1.00 0.00 C ATOM 156 O CYS A 12 1.603 -2.378 -4.910 1.00 0.00 O ATOM 157 CB CYS A 12 -0.322 -1.018 -3.249 1.00 0.00 C ATOM 158 SG CYS A 12 0.720 -0.978 -1.753 1.00 0.00 S ATOM 0 H CYS A 12 -1.574 -0.784 -5.349 1.00 0.00 H new ATOM 0 HA CYS A 12 0.536 0.654 -4.329 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.258 -0.501 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.574 -2.055 -3.470 1.00 0.00 H new ATOM 163 N SER A 13 2.645 -0.395 -4.751 1.00 0.00 N ATOM 164 CA SER A 13 3.993 -0.905 -4.919 1.00 0.00 C ATOM 165 C SER A 13 4.321 -1.940 -3.849 1.00 0.00 C ATOM 166 O SER A 13 4.103 -1.699 -2.664 1.00 0.00 O ATOM 167 CB SER A 13 5.003 0.239 -4.885 1.00 0.00 C ATOM 168 OG SER A 13 6.332 -0.252 -4.857 1.00 0.00 O ATOM 0 H SER A 13 2.604 0.616 -4.625 1.00 0.00 H new ATOM 0 HA SER A 13 4.053 -1.394 -5.892 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.866 0.875 -5.760 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.823 0.860 -4.008 1.00 0.00 H new ATOM 0 HG SER A 13 6.958 0.489 -4.998 1.00 0.00 H new ATOM 174 N SER A 14 4.885 -3.063 -4.251 1.00 0.00 N ATOM 175 CA SER A 14 5.281 -4.091 -3.284 1.00 0.00 C ATOM 176 C SER A 14 6.297 -3.507 -2.311 1.00 0.00 C ATOM 177 O SER A 14 6.336 -3.856 -1.131 1.00 0.00 O ATOM 178 CB SER A 14 5.908 -5.284 -3.989 1.00 0.00 C ATOM 179 OG SER A 14 6.316 -6.271 -3.057 1.00 0.00 O ATOM 0 H SER A 14 5.081 -3.293 -5.225 1.00 0.00 H new ATOM 0 HA SER A 14 4.390 -4.422 -2.751 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.192 -5.714 -4.689 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.767 -4.955 -4.574 1.00 0.00 H new ATOM 0 HG SER A 14 6.714 -7.028 -3.535 1.00 0.00 H new ATOM 185 N ALA A 15 7.111 -2.603 -2.841 1.00 0.00 N ATOM 186 CA ALA A 15 8.144 -1.925 -2.077 1.00 0.00 C ATOM 187 C ALA A 15 7.538 -1.074 -0.980 1.00 0.00 C ATOM 188 O ALA A 15 8.238 -0.623 -0.074 1.00 0.00 O ATOM 189 CB ALA A 15 9.018 -1.080 -2.992 1.00 0.00 C ATOM 0 H ALA A 15 7.071 -2.319 -3.820 1.00 0.00 H new ATOM 0 HA ALA A 15 8.770 -2.684 -1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.786 -0.580 -2.402 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.492 -1.720 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.403 -0.333 -3.495 1.00 0.00 H new ATOM 195 N CYS A 16 6.230 -0.865 -1.053 1.00 0.00 N ATOM 196 CA CYS A 16 5.552 -0.074 -0.037 1.00 0.00 C ATOM 197 C CYS A 16 5.311 -0.947 1.184 1.00 0.00 C ATOM 198 O CYS A 16 5.139 -0.449 2.296 1.00 0.00 O ATOM 199 CB CYS A 16 4.209 0.472 -0.541 1.00 0.00 C ATOM 200 SG CYS A 16 4.333 1.870 -1.704 1.00 0.00 S ATOM 0 H CYS A 16 5.627 -1.226 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 16 6.186 0.777 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.664 -0.338 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.616 0.785 0.318 1.00 0.00 H new ATOM 205 N ALA A 17 5.318 -2.261 0.968 1.00 0.00 N ATOM 206 CA ALA A 17 5.120 -3.206 2.061 1.00 0.00 C ATOM 207 C ALA A 17 6.337 -3.247 2.980 1.00 0.00 C ATOM 208 O ALA A 17 7.439 -2.877 2.573 1.00 0.00 O ATOM 209 CB ALA A 17 4.801 -4.595 1.518 1.00 0.00 C ATOM 0 H ALA A 17 5.457 -2.691 0.054 1.00 0.00 H new ATOM 0 HA ALA A 17 4.269 -2.866 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.657 -5.286 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.891 -4.552 0.920 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.627 -4.942 0.897 1.00 0.00 H new ATOM 215 N PRO A 18 6.161 -3.684 4.243 1.00 0.00 N ATOM 216 CA PRO A 18 4.863 -4.138 4.781 1.00 0.00 C ATOM 217 C PRO A 18 3.909 -3.008 5.203 1.00 0.00 C ATOM 218 O PRO A 18 2.778 -3.272 5.610 1.00 0.00 O ATOM 219 CB PRO A 18 5.278 -4.919 6.022 1.00 0.00 C ATOM 220 CG PRO A 18 6.524 -4.249 6.489 1.00 0.00 C ATOM 221 CD PRO A 18 7.242 -3.794 5.249 1.00 0.00 C ATOM 0 HA PRO A 18 4.308 -4.692 4.024 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.502 -4.890 6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.456 -5.969 5.789 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.293 -3.404 7.138 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.142 -4.935 7.068 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.745 -2.839 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.005 -4.509 4.942 1.00 0.00 H new ATOM 229 N ALA A 19 4.362 -1.762 5.118 1.00 0.00 N ATOM 230 CA ALA A 19 3.545 -0.618 5.505 1.00 0.00 C ATOM 231 C ALA A 19 2.360 -0.461 4.576 1.00 0.00 C ATOM 232 O ALA A 19 1.202 -0.488 4.993 1.00 0.00 O ATOM 233 CB ALA A 19 4.384 0.653 5.526 1.00 0.00 C ATOM 0 H ALA A 19 5.294 -1.518 4.783 1.00 0.00 H new ATOM 0 HA ALA A 19 3.163 -0.796 6.510 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.759 1.497 5.817 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.197 0.540 6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.797 0.833 4.533 1.00 0.00 H new ATOM 239 N CYS A 20 2.679 -0.302 3.305 1.00 0.00 N ATOM 240 CA CYS A 20 1.704 -0.144 2.268 1.00 0.00 C ATOM 241 C CYS A 20 0.729 0.993 2.571 1.00 0.00 C ATOM 242 O CYS A 20 -0.484 0.835 2.434 1.00 0.00 O ATOM 243 CB CYS A 20 0.951 -1.440 2.070 1.00 0.00 C ATOM 244 SG CYS A 20 2.017 -2.897 1.916 1.00 0.00 S ATOM 0 H CYS A 20 3.642 -0.280 2.969 1.00 0.00 H new ATOM 0 HA CYS A 20 2.232 0.115 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.273 -1.586 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.335 -1.357 1.174 1.00 0.00 H new ATOM 0 HG CYS A 20 1.282 -3.957 1.752 1.00 0.00 H new ATOM 249 N ARG A 21 1.263 2.136 2.983 1.00 0.00 N ATOM 250 CA ARG A 21 0.428 3.293 3.302 1.00 0.00 C ATOM 251 C ARG A 21 -0.268 3.821 2.055 1.00 0.00 C ATOM 252 O ARG A 21 0.256 3.726 0.946 1.00 0.00 O ATOM 253 CB ARG A 21 1.251 4.408 3.957 1.00 0.00 C ATOM 254 CG ARG A 21 1.770 4.052 5.342 1.00 0.00 C ATOM 255 CD ARG A 21 1.710 5.245 6.283 1.00 0.00 C ATOM 256 NE ARG A 21 2.518 5.038 7.482 1.00 0.00 N ATOM 257 CZ ARG A 21 2.401 5.769 8.590 1.00 0.00 C ATOM 258 NH1 ARG A 21 1.514 6.754 8.653 1.00 0.00 N ATOM 259 NH2 ARG A 21 3.174 5.513 9.636 1.00 0.00 N ATOM 0 H ARG A 21 2.264 2.289 3.104 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.330 2.964 4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.096 4.650 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.638 5.306 4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.180 3.233 5.753 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.798 3.698 5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.058 6.136 5.761 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.675 5.428 6.571 1.00 0.00 H new ATOM 0 HE ARG A 21 3.212 4.291 7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.917 6.955 7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.429 7.310 9.504 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.857 4.757 9.592 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.085 6.072 10.485 1.00 0.00 H new ATOM 273 N LEU A 22 -1.458 4.371 2.256 1.00 0.00 N ATOM 274 CA LEU A 22 -2.262 4.919 1.166 1.00 0.00 C ATOM 275 C LEU A 22 -1.413 5.768 0.239 1.00 0.00 C ATOM 276 O LEU A 22 -1.368 5.545 -0.971 1.00 0.00 O ATOM 277 CB LEU A 22 -3.426 5.757 1.713 1.00 0.00 C ATOM 278 CG LEU A 22 -4.288 6.437 0.648 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.743 6.484 1.087 1.00 0.00 C ATOM 280 CD2 LEU A 22 -3.770 7.839 0.360 1.00 0.00 C ATOM 0 H LEU A 22 -1.894 4.451 3.175 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.666 4.079 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.064 5.114 2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.023 6.522 2.376 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.227 5.852 -0.270 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.340 6.971 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.109 5.469 1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.824 7.045 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.395 8.309 -0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.801 8.433 1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.743 7.781 0.000 1.00 0.00 H new ATOM 292 N SER A 23 -0.746 6.743 0.824 1.00 0.00 N ATOM 293 CA SER A 23 0.111 7.646 0.069 1.00 0.00 C ATOM 294 C SER A 23 1.169 6.884 -0.727 1.00 0.00 C ATOM 295 O SER A 23 1.654 7.368 -1.749 1.00 0.00 O ATOM 296 CB SER A 23 0.789 8.643 1.012 1.00 0.00 C ATOM 297 OG SER A 23 -0.097 9.060 2.037 1.00 0.00 O ATOM 0 H SER A 23 -0.779 6.934 1.825 1.00 0.00 H new ATOM 0 HA SER A 23 -0.519 8.185 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.673 8.185 1.455 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.129 9.510 0.446 1.00 0.00 H new ATOM 0 HG SER A 23 0.361 9.695 2.627 1.00 0.00 H new ATOM 303 N CYS A 24 1.546 5.706 -0.242 1.00 0.00 N ATOM 304 CA CYS A 24 2.572 4.912 -0.911 1.00 0.00 C ATOM 305 C CYS A 24 1.971 3.923 -1.898 1.00 0.00 C ATOM 306 O CYS A 24 2.470 3.781 -3.012 1.00 0.00 O ATOM 307 CB CYS A 24 3.448 4.174 0.120 1.00 0.00 C ATOM 308 SG CYS A 24 4.968 3.422 -0.562 1.00 0.00 S ATOM 0 H CYS A 24 1.162 5.283 0.603 1.00 0.00 H new ATOM 0 HA CYS A 24 3.197 5.603 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.728 4.875 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.851 3.391 0.589 1.00 0.00 H new ATOM 313 N CYS A 25 0.910 3.229 -1.504 1.00 0.00 N ATOM 314 CA CYS A 25 0.298 2.269 -2.396 1.00 0.00 C ATOM 315 C CYS A 25 -0.153 2.913 -3.700 1.00 0.00 C ATOM 316 O CYS A 25 0.384 2.623 -4.768 1.00 0.00 O ATOM 317 CB CYS A 25 -0.856 1.550 -1.693 1.00 0.00 C ATOM 318 SG CYS A 25 -0.300 0.275 -0.536 1.00 0.00 S ATOM 0 H CYS A 25 0.467 3.314 -0.589 1.00 0.00 H new ATOM 0 HA CYS A 25 1.052 1.527 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.458 2.282 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.503 1.094 -2.443 1.00 0.00 H new ATOM 323 N SER A 26 -1.140 3.778 -3.608 1.00 0.00 N ATOM 324 CA SER A 26 -1.669 4.451 -4.785 1.00 0.00 C ATOM 325 C SER A 26 -0.746 5.547 -5.302 1.00 0.00 C ATOM 326 O SER A 26 -0.206 5.462 -6.405 1.00 0.00 O ATOM 327 CB SER A 26 -3.076 4.971 -4.506 1.00 0.00 C ATOM 328 OG SER A 26 -3.321 6.202 -5.167 1.00 0.00 O ATOM 0 H SER A 26 -1.596 4.035 -2.732 1.00 0.00 H new ATOM 0 HA SER A 26 -1.727 3.715 -5.587 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.808 4.232 -4.831 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.209 5.102 -3.432 1.00 0.00 H new ATOM 0 HG SER A 26 -4.231 6.505 -4.968 1.00 0.00 H new ATOM 334 N LEU A 27 -0.597 6.584 -4.497 1.00 0.00 N ATOM 335 CA LEU A 27 0.232 7.734 -4.851 1.00 0.00 C ATOM 336 C LEU A 27 1.713 7.368 -4.935 1.00 0.00 C ATOM 337 O LEU A 27 2.512 8.124 -5.489 1.00 0.00 O ATOM 338 CB LEU A 27 0.024 8.861 -3.834 1.00 0.00 C ATOM 339 CG LEU A 27 0.943 10.073 -4.008 1.00 0.00 C ATOM 340 CD1 LEU A 27 0.721 10.719 -5.366 1.00 0.00 C ATOM 341 CD2 LEU A 27 0.710 11.079 -2.892 1.00 0.00 C ATOM 0 H LEU A 27 -1.043 6.658 -3.583 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.077 8.072 -5.840 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.011 9.198 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.169 8.456 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 27 1.978 9.734 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.382 11.579 -5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.937 9.996 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.315 11.046 -5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.371 11.935 -3.030 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.327 11.414 -2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.919 10.610 -1.930 1.00 0.00 H new ATOM 353 N GLY A 28 2.080 6.215 -4.386 1.00 0.00 N ATOM 354 CA GLY A 28 3.470 5.794 -4.421 1.00 0.00 C ATOM 355 C GLY A 28 3.691 4.601 -5.329 1.00 0.00 C ATOM 356 O GLY A 28 4.367 3.643 -4.898 1.00 0.00 O ATOM 357 OXT GLY A 28 3.187 4.622 -6.472 1.00 0.00 O ATOM 0 H GLY A 28 1.445 5.567 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.090 6.624 -4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.796 5.544 -3.412 1.00 0.00 H new