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= -0.0886 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -5.72! USER MOD Single : A 23 SER OG : rot 180:sc= 0.0508 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -5.130 -1.229 -5.353 1.00 0.00 N ATOM 133 CA PRO A 10 -4.529 -1.297 -6.687 1.00 0.00 C ATOM 134 C PRO A 10 -3.341 -0.355 -6.851 1.00 0.00 C ATOM 135 O PRO A 10 -3.312 0.737 -6.285 1.00 0.00 O ATOM 136 CB PRO A 10 -5.672 -0.888 -7.616 1.00 0.00 C ATOM 137 CG PRO A 10 -6.563 -0.042 -6.777 1.00 0.00 C ATOM 138 CD PRO A 10 -6.450 -0.571 -5.373 1.00 0.00 C ATOM 0 HA PRO A 10 -4.126 -2.288 -6.895 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.301 -0.336 -8.479 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.201 -1.760 -7.999 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.262 1.005 -6.823 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.593 -0.093 -7.130 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.509 0.231 -4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.251 -1.274 -5.144 1.00 0.00 H new ATOM 146 N GLY A 11 -2.372 -0.785 -7.654 1.00 0.00 N ATOM 147 CA GLY A 11 -1.189 0.029 -7.917 1.00 0.00 C ATOM 148 C GLY A 11 -0.176 0.059 -6.784 1.00 0.00 C ATOM 149 O GLY A 11 0.967 0.463 -6.995 1.00 0.00 O ATOM 0 H GLY A 11 -2.382 -1.686 -8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.699 -0.346 -8.815 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.507 1.050 -8.130 1.00 0.00 H new ATOM 153 N CYS A 12 -0.579 -0.333 -5.578 1.00 0.00 N ATOM 154 CA CYS A 12 0.333 -0.299 -4.440 1.00 0.00 C ATOM 155 C CYS A 12 1.624 -1.046 -4.700 1.00 0.00 C ATOM 156 O CYS A 12 1.654 -2.266 -4.870 1.00 0.00 O ATOM 157 CB CYS A 12 -0.321 -0.938 -3.238 1.00 0.00 C ATOM 158 SG CYS A 12 0.665 -0.899 -1.706 1.00 0.00 S ATOM 0 H CYS A 12 -1.517 -0.673 -5.366 1.00 0.00 H new ATOM 0 HA CYS A 12 0.563 0.752 -4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.271 -0.437 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.549 -1.976 -3.478 1.00 0.00 H new ATOM 163 N SER A 13 2.684 -0.281 -4.653 1.00 0.00 N ATOM 164 CA SER A 13 4.038 -0.779 -4.798 1.00 0.00 C ATOM 165 C SER A 13 4.354 -1.829 -3.739 1.00 0.00 C ATOM 166 O SER A 13 4.118 -1.606 -2.553 1.00 0.00 O ATOM 167 CB SER A 13 5.040 0.370 -4.725 1.00 0.00 C ATOM 168 OG SER A 13 6.371 -0.112 -4.680 1.00 0.00 O ATOM 0 H SER A 13 2.635 0.728 -4.510 1.00 0.00 H new ATOM 0 HA SER A 13 4.119 -1.252 -5.777 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.915 1.020 -5.591 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.840 0.975 -3.841 1.00 0.00 H new ATOM 0 HG SER A 13 6.994 0.636 -4.796 1.00 0.00 H new ATOM 174 N SER A 14 4.927 -2.944 -4.150 1.00 0.00 N ATOM 175 CA SER A 14 5.315 -3.985 -3.193 1.00 0.00 C ATOM 176 C SER A 14 6.315 -3.412 -2.198 1.00 0.00 C ATOM 177 O SER A 14 6.343 -3.783 -1.025 1.00 0.00 O ATOM 178 CB SER A 14 5.959 -5.162 -3.908 1.00 0.00 C ATOM 179 OG SER A 14 6.361 -6.162 -2.988 1.00 0.00 O ATOM 0 H SER A 14 5.136 -3.159 -5.125 1.00 0.00 H new ATOM 0 HA SER A 14 4.418 -4.328 -2.677 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.255 -5.585 -4.625 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.823 -4.818 -4.476 1.00 0.00 H new ATOM 0 HG SER A 14 6.771 -6.908 -3.474 1.00 0.00 H new ATOM 185 N ALA A 15 7.130 -2.492 -2.700 1.00 0.00 N ATOM 186 CA ALA A 15 8.149 -1.823 -1.909 1.00 0.00 C ATOM 187 C ALA A 15 7.521 -0.999 -0.802 1.00 0.00 C ATOM 188 O ALA A 15 8.204 -0.565 0.125 1.00 0.00 O ATOM 189 CB ALA A 15 9.028 -0.953 -2.794 1.00 0.00 C ATOM 0 H ALA A 15 7.100 -2.189 -3.674 1.00 0.00 H new ATOM 0 HA ALA A 15 8.775 -2.586 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.785 -0.460 -2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.516 -1.574 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.414 -0.200 -3.288 1.00 0.00 H new ATOM 195 N CYS A 16 6.213 -0.798 -0.890 1.00 0.00 N ATOM 196 CA CYS A 16 5.515 -0.034 0.136 1.00 0.00 C ATOM 197 C CYS A 16 5.258 -0.938 1.331 1.00 0.00 C ATOM 198 O CYS A 16 5.055 -0.466 2.450 1.00 0.00 O ATOM 199 CB CYS A 16 4.178 0.518 -0.379 1.00 0.00 C ATOM 200 SG CYS A 16 4.317 1.928 -1.524 1.00 0.00 S ATOM 0 H CYS A 16 5.623 -1.146 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 16 6.140 0.813 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.639 -0.286 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.574 0.822 0.476 1.00 0.00 H new ATOM 205 N ALA A 17 5.289 -2.247 1.087 1.00 0.00 N ATOM 206 CA ALA A 17 5.078 -3.221 2.152 1.00 0.00 C ATOM 207 C ALA A 17 6.269 -3.269 3.103 1.00 0.00 C ATOM 208 O ALA A 17 7.374 -2.862 2.743 1.00 0.00 O ATOM 209 CB ALA A 17 4.798 -4.601 1.563 1.00 0.00 C ATOM 0 H ALA A 17 5.457 -2.654 0.167 1.00 0.00 H new ATOM 0 HA ALA A 17 4.208 -2.907 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.643 -5.317 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.904 -4.556 0.941 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.647 -4.917 0.957 1.00 0.00 H new ATOM 215 N PRO A 18 6.063 -3.753 4.344 1.00 0.00 N ATOM 216 CA PRO A 18 4.756 -4.251 4.822 1.00 0.00 C ATOM 217 C PRO A 18 3.758 -3.155 5.226 1.00 0.00 C ATOM 218 O PRO A 18 2.613 -3.456 5.566 1.00 0.00 O ATOM 219 CB PRO A 18 5.142 -5.051 6.061 1.00 0.00 C ATOM 220 CG PRO A 18 6.364 -4.377 6.584 1.00 0.00 C ATOM 221 CD PRO A 18 7.112 -3.877 5.379 1.00 0.00 C ATOM 0 HA PRO A 18 4.244 -4.802 4.033 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.341 -5.047 6.800 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.341 -6.094 5.813 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.101 -3.554 7.249 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.975 -5.071 7.162 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.596 -2.920 5.576 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.894 -4.573 5.076 1.00 0.00 H new ATOM 229 N ALA A 19 4.186 -1.898 5.205 1.00 0.00 N ATOM 230 CA ALA A 19 3.323 -0.784 5.583 1.00 0.00 C ATOM 231 C ALA A 19 2.185 -0.612 4.599 1.00 0.00 C ATOM 232 O ALA A 19 1.008 -0.681 4.953 1.00 0.00 O ATOM 233 CB ALA A 19 4.134 0.499 5.696 1.00 0.00 C ATOM 0 H ALA A 19 5.129 -1.624 4.929 1.00 0.00 H new ATOM 0 HA ALA A 19 2.888 -1.009 6.557 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.477 1.321 5.979 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.907 0.375 6.454 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.600 0.721 4.736 1.00 0.00 H new ATOM 239 N CYS A 20 2.566 -0.386 3.355 1.00 0.00 N ATOM 240 CA CYS A 20 1.642 -0.195 2.275 1.00 0.00 C ATOM 241 C CYS A 20 0.632 0.909 2.585 1.00 0.00 C ATOM 242 O CYS A 20 -0.574 0.729 2.409 1.00 0.00 O ATOM 243 CB CYS A 20 0.932 -1.494 1.963 1.00 0.00 C ATOM 244 SG CYS A 20 2.047 -2.909 1.783 1.00 0.00 S ATOM 0 H CYS A 20 3.544 -0.331 3.072 1.00 0.00 H new ATOM 0 HA CYS A 20 2.210 0.120 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.216 -1.706 2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.361 -1.373 1.042 1.00 0.00 H new ATOM 0 HG CYS A 20 1.354 -3.977 1.520 1.00 0.00 H new ATOM 249 N ARG A 21 1.132 2.049 3.047 1.00 0.00 N ATOM 250 CA ARG A 21 0.270 3.182 3.380 1.00 0.00 C ATOM 251 C ARG A 21 -0.400 3.740 2.134 1.00 0.00 C ATOM 252 O ARG A 21 0.141 3.667 1.032 1.00 0.00 O ATOM 253 CB ARG A 21 1.066 4.285 4.085 1.00 0.00 C ATOM 254 CG ARG A 21 1.645 3.863 5.428 1.00 0.00 C ATOM 255 CD ARG A 21 3.142 4.118 5.495 1.00 0.00 C ATOM 256 NE ARG A 21 3.606 4.313 6.867 1.00 0.00 N ATOM 257 CZ ARG A 21 3.495 5.460 7.531 1.00 0.00 C ATOM 258 NH1 ARG A 21 2.933 6.517 6.956 1.00 0.00 N ATOM 259 NH2 ARG A 21 3.945 5.552 8.775 1.00 0.00 N ATOM 0 H ARG A 21 2.127 2.215 3.200 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.503 2.821 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.879 4.606 3.434 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.418 5.149 4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.146 4.409 6.228 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.448 2.804 5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.673 3.277 5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.386 4.999 4.902 1.00 0.00 H new ATOM 0 HE ARG A 21 4.041 3.523 7.343 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.584 6.452 6.000 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.851 7.394 7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.376 4.743 9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.860 6.432 9.284 1.00 0.00 H new ATOM 273 N LEU A 22 -1.587 4.298 2.329 1.00 0.00 N ATOM 274 CA LEU A 22 -2.367 4.881 1.246 1.00 0.00 C ATOM 275 C LEU A 22 -1.502 5.750 0.354 1.00 0.00 C ATOM 276 O LEU A 22 -1.426 5.548 -0.859 1.00 0.00 O ATOM 277 CB LEU A 22 -3.520 5.711 1.815 1.00 0.00 C ATOM 278 CG LEU A 22 -4.749 4.908 2.244 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.648 5.747 3.139 1.00 0.00 C ATOM 280 CD2 LEU A 22 -5.515 4.419 1.025 1.00 0.00 C ATOM 0 H LEU A 22 -2.036 4.359 3.243 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.769 4.065 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.153 6.272 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.826 6.441 1.065 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.414 4.040 2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.517 5.160 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.095 6.050 4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.976 6.633 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.387 3.849 1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.839 5.274 0.432 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.869 3.782 0.420 1.00 0.00 H new ATOM 292 N SER A 23 -0.858 6.721 0.973 1.00 0.00 N ATOM 293 CA SER A 23 0.010 7.646 0.257 1.00 0.00 C ATOM 294 C SER A 23 1.096 6.913 -0.528 1.00 0.00 C ATOM 295 O SER A 23 1.608 7.426 -1.516 1.00 0.00 O ATOM 296 CB SER A 23 0.654 8.629 1.236 1.00 0.00 C ATOM 297 OG SER A 23 -0.208 8.901 2.328 1.00 0.00 O ATOM 0 H SER A 23 -0.918 6.893 1.977 1.00 0.00 H new ATOM 0 HA SER A 23 -0.609 8.191 -0.456 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.594 8.217 1.604 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.894 9.558 0.718 1.00 0.00 H new ATOM 0 HG SER A 23 0.228 9.530 2.940 1.00 0.00 H new ATOM 303 N CYS A 24 1.467 5.725 -0.068 1.00 0.00 N ATOM 304 CA CYS A 24 2.516 4.953 -0.727 1.00 0.00 C ATOM 305 C CYS A 24 1.947 3.981 -1.749 1.00 0.00 C ATOM 306 O CYS A 24 2.488 3.848 -2.845 1.00 0.00 O ATOM 307 CB CYS A 24 3.369 4.198 0.311 1.00 0.00 C ATOM 308 SG CYS A 24 4.912 3.472 -0.349 1.00 0.00 S ATOM 0 H CYS A 24 1.061 5.276 0.753 1.00 0.00 H new ATOM 0 HA CYS A 24 3.151 5.660 -1.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.623 4.883 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.766 3.401 0.746 1.00 0.00 H new ATOM 313 N CYS A 25 0.866 3.291 -1.407 1.00 0.00 N ATOM 314 CA CYS A 25 0.284 2.347 -2.334 1.00 0.00 C ATOM 315 C CYS A 25 -0.103 3.012 -3.648 1.00 0.00 C ATOM 316 O CYS A 25 0.481 2.735 -4.694 1.00 0.00 O ATOM 317 CB CYS A 25 -0.904 1.632 -1.690 1.00 0.00 C ATOM 318 SG CYS A 25 -0.410 0.340 -0.523 1.00 0.00 S ATOM 0 H CYS A 25 0.387 3.369 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 25 1.040 1.599 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.523 2.364 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.521 1.190 -2.472 1.00 0.00 H new ATOM 323 N SER A 26 -1.086 3.882 -3.588 1.00 0.00 N ATOM 324 CA SER A 26 -1.554 4.580 -4.775 1.00 0.00 C ATOM 325 C SER A 26 -0.597 5.674 -5.225 1.00 0.00 C ATOM 326 O SER A 26 -0.462 5.950 -6.417 1.00 0.00 O ATOM 327 CB SER A 26 -2.962 5.112 -4.550 1.00 0.00 C ATOM 328 OG SER A 26 -3.246 6.207 -5.405 1.00 0.00 O ATOM 0 H SER A 26 -1.581 4.127 -2.730 1.00 0.00 H new ATOM 0 HA SER A 26 -1.585 3.860 -5.593 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.685 4.315 -4.725 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.073 5.422 -3.511 1.00 0.00 H new ATOM 0 HG SER A 26 -4.158 6.525 -5.237 1.00 0.00 H new ATOM 334 N LEU A 27 0.044 6.311 -4.259 1.00 0.00 N ATOM 335 CA LEU A 27 0.972 7.403 -4.541 1.00 0.00 C ATOM 336 C LEU A 27 2.389 7.079 -4.073 1.00 0.00 C ATOM 337 O LEU A 27 3.046 7.904 -3.438 1.00 0.00 O ATOM 338 CB LEU A 27 0.482 8.684 -3.864 1.00 0.00 C ATOM 339 CG LEU A 27 0.897 9.985 -4.558 1.00 0.00 C ATOM 340 CD1 LEU A 27 -0.298 10.630 -5.245 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.522 10.948 -3.559 1.00 0.00 C ATOM 0 H LEU A 27 -0.059 6.093 -3.268 1.00 0.00 H new ATOM 0 HA LEU A 27 1.004 7.543 -5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.606 8.652 -3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.856 8.701 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 27 1.642 9.746 -5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.017 11.553 -5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.702 9.945 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.066 10.854 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.810 11.866 -4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.800 11.180 -2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.404 10.488 -3.114 1.00 0.00 H new ATOM 353 N GLY A 28 2.859 5.879 -4.391 1.00 0.00 N ATOM 354 CA GLY A 28 4.196 5.483 -3.991 1.00 0.00 C ATOM 355 C GLY A 28 4.679 4.245 -4.720 1.00 0.00 C ATOM 356 O GLY A 28 5.723 3.688 -4.317 1.00 0.00 O ATOM 357 OXT GLY A 28 4.014 3.832 -5.692 1.00 0.00 O ATOM 0 H GLY A 28 2.341 5.175 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.887 6.305 -4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.210 5.297 -2.917 1.00 0.00 H new