USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 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 THR OG1 : rot 28:sc= 0.649 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 139:sc= 1.23 (180deg=-0.673) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.342 -10.864 1.813 1.00 0.00 N ATOM 163 CA THR A 13 0.945 -10.881 2.220 1.00 0.00 C ATOM 164 C THR A 13 0.566 -9.589 2.937 1.00 0.00 C ATOM 165 O THR A 13 -0.597 -9.185 2.931 1.00 0.00 O ATOM 166 CB THR A 13 0.672 -12.083 3.137 1.00 0.00 C ATOM 167 OG1 THR A 13 1.544 -13.162 2.766 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.779 -12.535 3.032 1.00 0.00 C ATOM 0 HA THR A 13 0.335 -10.968 1.321 1.00 0.00 H new ATOM 0 HB THR A 13 0.859 -11.786 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.364 -12.799 2.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.943 -13.387 3.692 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.437 -11.717 3.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.996 -12.825 2.004 1.00 0.00 H new ATOM 176 N ALA A 14 1.552 -8.939 3.547 1.00 0.00 N ATOM 177 CA ALA A 14 1.334 -7.647 4.183 1.00 0.00 C ATOM 178 C ALA A 14 0.939 -6.612 3.141 1.00 0.00 C ATOM 179 O ALA A 14 -0.159 -6.056 3.193 1.00 0.00 O ATOM 180 CB ALA A 14 2.577 -7.204 4.937 1.00 0.00 C ATOM 0 H ALA A 14 2.509 -9.286 3.614 1.00 0.00 H new ATOM 0 HA ALA A 14 0.521 -7.745 4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.393 -6.237 5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.818 -7.939 5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.413 -7.118 4.242 1.00 0.00 H new ATOM 186 N ALA A 15 1.823 -6.390 2.173 1.00 0.00 N ATOM 187 CA ALA A 15 1.556 -5.457 1.084 1.00 0.00 C ATOM 188 C ALA A 15 0.364 -5.929 0.258 1.00 0.00 C ATOM 189 O ALA A 15 -0.355 -5.126 -0.337 1.00 0.00 O ATOM 190 CB ALA A 15 2.787 -5.300 0.204 1.00 0.00 C ATOM 0 H ALA A 15 2.734 -6.846 2.121 1.00 0.00 H new ATOM 0 HA ALA A 15 1.314 -4.485 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.570 -4.601 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.615 -4.919 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.059 -6.268 -0.218 1.00 0.00 H new ATOM 196 N ASP A 16 0.162 -7.240 0.244 1.00 0.00 N ATOM 197 CA ASP A 16 -0.967 -7.849 -0.446 1.00 0.00 C ATOM 198 C ASP A 16 -2.282 -7.373 0.161 1.00 0.00 C ATOM 199 O ASP A 16 -3.132 -6.810 -0.530 1.00 0.00 O ATOM 200 CB ASP A 16 -0.884 -9.373 -0.350 1.00 0.00 C ATOM 201 CG ASP A 16 -1.689 -10.060 -1.429 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.182 -10.210 -2.559 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.841 -10.453 -1.150 1.00 0.00 O ATOM 0 H ASP A 16 0.775 -7.910 0.709 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.930 -7.551 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.158 -9.683 -0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.243 -9.693 0.628 1.00 0.00 H new ATOM 208 N ALA A 17 -2.439 -7.613 1.458 1.00 0.00 N ATOM 209 CA ALA A 17 -3.629 -7.182 2.186 1.00 0.00 C ATOM 210 C ALA A 17 -3.788 -5.669 2.137 1.00 0.00 C ATOM 211 O ALA A 17 -4.908 -5.155 2.109 1.00 0.00 O ATOM 212 CB ALA A 17 -3.566 -7.664 3.628 1.00 0.00 C ATOM 0 H ALA A 17 -1.754 -8.106 2.030 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.500 -7.625 1.703 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.459 -7.336 4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.512 -8.753 3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.682 -7.249 4.112 1.00 0.00 H new ATOM 218 N LEU A 18 -2.668 -4.959 2.123 1.00 0.00 N ATOM 219 CA LEU A 18 -2.685 -3.504 2.058 1.00 0.00 C ATOM 220 C LEU A 18 -3.271 -3.028 0.735 1.00 0.00 C ATOM 221 O LEU A 18 -3.960 -2.009 0.682 1.00 0.00 O ATOM 222 CB LEU A 18 -1.273 -2.948 2.224 1.00 0.00 C ATOM 223 CG LEU A 18 -0.681 -3.098 3.625 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.766 -2.634 3.648 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.503 -2.315 4.636 1.00 0.00 C ATOM 0 H LEU A 18 -1.734 -5.368 2.156 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.312 -3.138 2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.616 -3.448 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.282 -1.890 1.961 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.709 -4.153 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.169 -2.749 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.352 -3.234 2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.817 -1.585 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.068 -2.433 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.505 -1.260 4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.526 -2.690 4.642 1.00 0.00 H new ATOM 237 N ALA A 19 -2.986 -3.772 -0.326 1.00 0.00 N ATOM 238 CA ALA A 19 -3.533 -3.468 -1.643 1.00 0.00 C ATOM 239 C ALA A 19 -5.054 -3.537 -1.626 1.00 0.00 C ATOM 240 O ALA A 19 -5.729 -2.672 -2.187 1.00 0.00 O ATOM 241 CB ALA A 19 -2.971 -4.420 -2.689 1.00 0.00 C ATOM 0 H ALA A 19 -2.379 -4.591 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.239 -2.452 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.391 -4.177 -3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.886 -4.321 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.233 -5.445 -2.426 1.00 0.00 H new ATOM 247 N ALA A 20 -5.587 -4.559 -0.966 1.00 0.00 N ATOM 248 CA ALA A 20 -7.027 -4.716 -0.831 1.00 0.00 C ATOM 249 C ALA A 20 -7.594 -3.645 0.093 1.00 0.00 C ATOM 250 O ALA A 20 -8.672 -3.101 -0.154 1.00 0.00 O ATOM 251 CB ALA A 20 -7.357 -6.107 -0.311 1.00 0.00 C ATOM 0 H ALA A 20 -5.040 -5.292 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.487 -4.597 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.438 -6.212 -0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.981 -6.855 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.890 -6.252 0.663 1.00 0.00 H new ATOM 257 N ALA A 21 -6.852 -3.344 1.152 1.00 0.00 N ATOM 258 CA ALA A 21 -7.235 -2.292 2.083 1.00 0.00 C ATOM 259 C ALA A 21 -7.385 -0.963 1.359 1.00 0.00 C ATOM 260 O ALA A 21 -8.462 -0.365 1.359 1.00 0.00 O ATOM 261 CB ALA A 21 -6.209 -2.177 3.201 1.00 0.00 C ATOM 0 H ALA A 21 -5.979 -3.816 1.387 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.199 -2.553 2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.508 -1.387 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.149 -3.123 3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.234 -1.939 2.777 1.00 0.00 H new ATOM 267 N LYS A 22 -6.297 -0.505 0.747 1.00 0.00 N ATOM 268 CA LYS A 22 -6.301 0.721 -0.050 1.00 0.00 C ATOM 269 C LYS A 22 -7.432 0.742 -1.075 1.00 0.00 C ATOM 270 O LYS A 22 -8.022 1.790 -1.329 1.00 0.00 O ATOM 271 CB LYS A 22 -4.963 0.887 -0.767 1.00 0.00 C ATOM 272 CG LYS A 22 -4.074 1.962 -0.166 1.00 0.00 C ATOM 273 CD LYS A 22 -3.151 1.389 0.897 1.00 0.00 C ATOM 274 CE LYS A 22 -1.736 1.923 0.754 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.543 3.201 1.494 1.00 0.00 N ATOM 0 H LYS A 22 -5.390 -0.970 0.788 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.461 1.550 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.431 -0.064 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.150 1.127 -1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.480 2.427 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.693 2.745 0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.536 1.637 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.140 0.302 0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.029 1.180 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.512 2.078 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.564 3.530 1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.199 3.919 1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.731 3.048 2.505 1.00 0.00 H new ATOM 289 N LYS A 23 -7.726 -0.413 -1.661 1.00 0.00 N ATOM 290 CA LYS A 23 -8.790 -0.515 -2.650 1.00 0.00 C ATOM 291 C LYS A 23 -10.126 -0.174 -2.017 1.00 0.00 C ATOM 292 O LYS A 23 -10.830 0.720 -2.479 1.00 0.00 O ATOM 293 CB LYS A 23 -8.837 -1.922 -3.247 1.00 0.00 C ATOM 294 CG LYS A 23 -9.890 -2.094 -4.334 1.00 0.00 C ATOM 295 CD LYS A 23 -9.590 -1.246 -5.560 1.00 0.00 C ATOM 296 CE LYS A 23 -10.629 -0.154 -5.754 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.893 -0.679 -6.343 1.00 0.00 N ATOM 0 H LYS A 23 -7.243 -1.290 -1.468 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.585 0.195 -3.451 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.858 -2.164 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.031 -2.639 -2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.943 -3.143 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.868 -1.823 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.603 -0.795 -5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.561 -1.882 -6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.845 0.315 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.222 0.621 -6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.707 -0.234 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.919 -0.461 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.937 -1.709 -6.209 1.00 0.00 H new ATOM 311 N THR A 24 -10.448 -0.879 -0.944 1.00 0.00 N ATOM 312 CA THR A 24 -11.682 -0.679 -0.223 1.00 0.00 C ATOM 313 C THR A 24 -11.758 0.741 0.354 1.00 0.00 C ATOM 314 O THR A 24 -12.799 1.393 0.275 1.00 0.00 O ATOM 315 CB THR A 24 -11.783 -1.726 0.899 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.253 -2.975 0.377 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.693 -1.265 2.010 1.00 0.00 C ATOM 0 H THR A 24 -9.853 -1.609 -0.552 1.00 0.00 H new ATOM 0 HA THR A 24 -12.520 -0.799 -0.909 1.00 0.00 H new ATOM 0 HB THR A 24 -10.783 -1.859 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.310 -3.632 1.102 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.739 -2.031 2.784 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.306 -0.340 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.693 -1.090 1.613 1.00 0.00 H new ATOM 325 N ALA A 25 -10.644 1.215 0.903 1.00 0.00 N ATOM 326 CA ALA A 25 -10.576 2.546 1.502 1.00 0.00 C ATOM 327 C ALA A 25 -10.905 3.625 0.475 1.00 0.00 C ATOM 328 O ALA A 25 -11.774 4.467 0.699 1.00 0.00 O ATOM 329 CB ALA A 25 -9.198 2.790 2.100 1.00 0.00 C ATOM 0 H ALA A 25 -9.769 0.693 0.946 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.318 2.596 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.164 3.786 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.998 2.044 2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.443 2.715 1.317 1.00 0.00 H new ATOM 335 N ALA A 26 -10.211 3.584 -0.654 1.00 0.00 N ATOM 336 CA ALA A 26 -10.439 4.547 -1.724 1.00 0.00 C ATOM 337 C ALA A 26 -11.835 4.379 -2.311 1.00 0.00 C ATOM 338 O ALA A 26 -12.501 5.357 -2.647 1.00 0.00 O ATOM 339 CB ALA A 26 -9.385 4.397 -2.811 1.00 0.00 C ATOM 0 H ALA A 26 -9.486 2.895 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.362 5.549 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.571 5.124 -3.601 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.396 4.569 -2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.431 3.390 -3.226 1.00 0.00 H new ATOM 345 N ASP A 27 -12.275 3.129 -2.403 1.00 0.00 N ATOM 346 CA ASP A 27 -13.578 2.796 -2.962 1.00 0.00 C ATOM 347 C ASP A 27 -14.695 3.383 -2.113 1.00 0.00 C ATOM 348 O ASP A 27 -15.632 3.994 -2.631 1.00 0.00 O ATOM 349 CB ASP A 27 -13.734 1.279 -3.037 1.00 0.00 C ATOM 350 CG ASP A 27 -14.449 0.825 -4.293 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.411 1.491 -4.711 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.045 -0.210 -4.868 1.00 0.00 O ATOM 0 H ASP A 27 -11.738 2.319 -2.092 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.643 3.221 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.749 0.814 -2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.286 0.931 -2.164 1.00 0.00 H new ATOM 357 N ALA A 28 -14.585 3.190 -0.805 1.00 0.00 N ATOM 358 CA ALA A 28 -15.570 3.708 0.133 1.00 0.00 C ATOM 359 C ALA A 28 -15.606 5.231 0.098 1.00 0.00 C ATOM 360 O ALA A 28 -16.677 5.838 0.098 1.00 0.00 O ATOM 361 CB ALA A 28 -15.275 3.219 1.544 1.00 0.00 C ATOM 0 H ALA A 28 -13.819 2.676 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.549 3.335 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.022 3.617 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.306 2.130 1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.285 3.560 1.848 1.00 0.00 H new