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 27:sc= 0.416 USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= -0.21 (180deg=-0.894) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 1.483 -11.284 1.088 1.00 0.00 N ATOM 163 CA THR A 13 0.460 -11.283 2.120 1.00 0.00 C ATOM 164 C THR A 13 0.317 -9.903 2.761 1.00 0.00 C ATOM 165 O THR A 13 -0.765 -9.325 2.763 1.00 0.00 O ATOM 166 CB THR A 13 0.753 -12.333 3.206 1.00 0.00 C ATOM 167 OG1 THR A 13 1.289 -13.520 2.608 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.510 -12.682 3.972 1.00 0.00 C ATOM 0 HA THR A 13 -0.480 -11.541 1.633 1.00 0.00 H new ATOM 0 HB THR A 13 1.480 -11.911 3.900 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.743 -13.288 1.771 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.279 -13.426 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.906 -11.785 4.448 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.253 -13.086 3.284 1.00 0.00 H new ATOM 176 N ALA A 14 1.419 -9.367 3.273 1.00 0.00 N ATOM 177 CA ALA A 14 1.391 -8.115 4.024 1.00 0.00 C ATOM 178 C ALA A 14 1.080 -6.920 3.128 1.00 0.00 C ATOM 179 O ALA A 14 0.020 -6.300 3.257 1.00 0.00 O ATOM 180 CB ALA A 14 2.716 -7.902 4.744 1.00 0.00 C ATOM 0 H ALA A 14 2.347 -9.781 3.182 1.00 0.00 H new ATOM 0 HA ALA A 14 0.590 -8.192 4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.681 -6.965 5.300 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.892 -8.727 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.524 -7.861 4.014 1.00 0.00 H new ATOM 186 N ALA A 15 1.993 -6.608 2.214 1.00 0.00 N ATOM 187 CA ALA A 15 1.820 -5.474 1.309 1.00 0.00 C ATOM 188 C ALA A 15 0.644 -5.705 0.371 1.00 0.00 C ATOM 189 O ALA A 15 0.008 -4.758 -0.099 1.00 0.00 O ATOM 190 CB ALA A 15 3.091 -5.238 0.508 1.00 0.00 C ATOM 0 H ALA A 15 2.862 -7.125 2.079 1.00 0.00 H new ATOM 0 HA ALA A 15 1.612 -4.588 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.947 -4.390 -0.162 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.916 -5.027 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.322 -6.128 -0.078 1.00 0.00 H new ATOM 196 N ASP A 16 0.357 -6.975 0.111 1.00 0.00 N ATOM 197 CA ASP A 16 -0.740 -7.358 -0.766 1.00 0.00 C ATOM 198 C ASP A 16 -2.082 -7.062 -0.109 1.00 0.00 C ATOM 199 O ASP A 16 -2.984 -6.501 -0.732 1.00 0.00 O ATOM 200 CB ASP A 16 -0.640 -8.842 -1.106 1.00 0.00 C ATOM 201 CG ASP A 16 -1.413 -9.207 -2.356 1.00 0.00 C ATOM 202 OD1 ASP A 16 -0.842 -9.106 -3.464 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.592 -9.608 -2.243 1.00 0.00 O ATOM 0 H ASP A 16 0.875 -7.763 0.500 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.670 -6.775 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.408 -9.110 -1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.015 -9.429 -0.267 1.00 0.00 H new ATOM 208 N ALA A 17 -2.199 -7.424 1.166 1.00 0.00 N ATOM 209 CA ALA A 17 -3.415 -7.166 1.925 1.00 0.00 C ATOM 210 C ALA A 17 -3.635 -5.671 2.088 1.00 0.00 C ATOM 211 O ALA A 17 -4.774 -5.204 2.155 1.00 0.00 O ATOM 212 CB ALA A 17 -3.353 -7.839 3.288 1.00 0.00 C ATOM 0 H ALA A 17 -1.465 -7.897 1.694 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.255 -7.585 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.271 -7.633 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.242 -8.915 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.501 -7.451 3.847 1.00 0.00 H new ATOM 218 N LEU A 18 -2.539 -4.923 2.151 1.00 0.00 N ATOM 219 CA LEU A 18 -2.606 -3.472 2.248 1.00 0.00 C ATOM 220 C LEU A 18 -3.233 -2.881 0.992 1.00 0.00 C ATOM 221 O LEU A 18 -4.026 -1.945 1.066 1.00 0.00 O ATOM 222 CB LEU A 18 -1.213 -2.882 2.452 1.00 0.00 C ATOM 223 CG LEU A 18 -0.589 -3.129 3.827 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.610 -2.216 4.025 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.611 -2.911 4.936 1.00 0.00 C ATOM 0 H LEU A 18 -1.591 -5.300 2.136 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.227 -3.220 3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.549 -3.292 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.265 -1.806 2.283 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.257 -4.166 3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.048 -2.398 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.352 -2.418 3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.290 -1.176 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.143 -3.093 5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.977 -1.885 4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.446 -3.599 4.802 1.00 0.00 H new ATOM 237 N ALA A 19 -2.875 -3.442 -0.159 1.00 0.00 N ATOM 238 CA ALA A 19 -3.436 -3.007 -1.430 1.00 0.00 C ATOM 239 C ALA A 19 -4.950 -3.183 -1.433 1.00 0.00 C ATOM 240 O ALA A 19 -5.684 -2.331 -1.930 1.00 0.00 O ATOM 241 CB ALA A 19 -2.803 -3.773 -2.582 1.00 0.00 C ATOM 0 H ALA A 19 -2.197 -4.200 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.215 -1.948 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.234 -3.435 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.728 -3.595 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.993 -4.839 -2.458 1.00 0.00 H new ATOM 247 N ALA A 20 -5.408 -4.282 -0.842 1.00 0.00 N ATOM 248 CA ALA A 20 -6.833 -4.559 -0.740 1.00 0.00 C ATOM 249 C ALA A 20 -7.495 -3.604 0.244 1.00 0.00 C ATOM 250 O ALA A 20 -8.585 -3.089 -0.010 1.00 0.00 O ATOM 251 CB ALA A 20 -7.061 -6.004 -0.317 1.00 0.00 C ATOM 0 H ALA A 20 -4.810 -4.996 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.286 -4.408 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.131 -6.197 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.620 -6.673 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.595 -6.177 0.653 1.00 0.00 H new ATOM 257 N ALA A 21 -6.824 -3.359 1.362 1.00 0.00 N ATOM 258 CA ALA A 21 -7.328 -2.440 2.376 1.00 0.00 C ATOM 259 C ALA A 21 -7.429 -1.019 1.826 1.00 0.00 C ATOM 260 O ALA A 21 -8.396 -0.302 2.096 1.00 0.00 O ATOM 261 CB ALA A 21 -6.436 -2.473 3.607 1.00 0.00 C ATOM 0 H ALA A 21 -5.926 -3.785 1.591 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.330 -2.762 2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.824 -1.782 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.420 -3.482 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.424 -2.178 3.331 1.00 0.00 H new ATOM 267 N LYS A 22 -6.436 -0.621 1.038 1.00 0.00 N ATOM 268 CA LYS A 22 -6.432 0.701 0.428 1.00 0.00 C ATOM 269 C LYS A 22 -7.485 0.783 -0.674 1.00 0.00 C ATOM 270 O LYS A 22 -8.072 1.840 -0.909 1.00 0.00 O ATOM 271 CB LYS A 22 -5.045 1.023 -0.130 1.00 0.00 C ATOM 272 CG LYS A 22 -4.212 1.893 0.793 1.00 0.00 C ATOM 273 CD LYS A 22 -3.418 1.055 1.780 1.00 0.00 C ATOM 274 CE LYS A 22 -2.016 1.608 1.979 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.250 1.668 0.707 1.00 0.00 N ATOM 0 H LYS A 22 -5.625 -1.195 0.808 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.677 1.438 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.512 0.091 -0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.156 1.527 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.530 2.504 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.864 2.577 1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.939 1.028 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.357 0.028 1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.079 2.607 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.480 0.985 2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.240 1.514 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.594 0.930 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.379 2.602 0.268 1.00 0.00 H new ATOM 289 N LYS A 23 -7.728 -0.343 -1.339 1.00 0.00 N ATOM 290 CA LYS A 23 -8.758 -0.420 -2.367 1.00 0.00 C ATOM 291 C LYS A 23 -10.117 -0.167 -1.741 1.00 0.00 C ATOM 292 O LYS A 23 -10.936 0.564 -2.287 1.00 0.00 O ATOM 293 CB LYS A 23 -8.743 -1.793 -3.045 1.00 0.00 C ATOM 294 CG LYS A 23 -9.599 -1.869 -4.302 1.00 0.00 C ATOM 295 CD LYS A 23 -9.054 -0.985 -5.411 1.00 0.00 C ATOM 296 CE LYS A 23 -10.115 -0.026 -5.933 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.067 -0.693 -6.866 1.00 0.00 N ATOM 0 H LYS A 23 -7.224 -1.216 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.557 0.339 -3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.715 -2.050 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.091 -2.542 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.644 -2.901 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.619 -1.568 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.201 -0.418 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.691 -1.608 -6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.667 0.395 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.630 0.806 -6.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.771 -0.002 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.545 -1.072 -7.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.550 -1.471 -6.372 1.00 0.00 H new ATOM 311 N THR A 24 -10.331 -0.781 -0.588 1.00 0.00 N ATOM 312 CA THR A 24 -11.520 -0.569 0.195 1.00 0.00 C ATOM 313 C THR A 24 -11.687 0.907 0.560 1.00 0.00 C ATOM 314 O THR A 24 -12.766 1.479 0.398 1.00 0.00 O ATOM 315 CB THR A 24 -11.433 -1.416 1.465 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.393 -2.805 1.127 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.602 -1.143 2.366 1.00 0.00 C ATOM 0 H THR A 24 -9.675 -1.443 -0.174 1.00 0.00 H new ATOM 0 HA THR A 24 -12.388 -0.865 -0.394 1.00 0.00 H new ATOM 0 HB THR A 24 -10.518 -1.149 1.994 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.513 -3.026 0.756 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.520 -1.756 3.264 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.608 -0.089 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.528 -1.385 1.844 1.00 0.00 H new ATOM 325 N ALA A 25 -10.612 1.518 1.047 1.00 0.00 N ATOM 326 CA ALA A 25 -10.627 2.931 1.405 1.00 0.00 C ATOM 327 C ALA A 25 -11.000 3.797 0.204 1.00 0.00 C ATOM 328 O ALA A 25 -11.821 4.708 0.314 1.00 0.00 O ATOM 329 CB ALA A 25 -9.273 3.349 1.959 1.00 0.00 C ATOM 0 H ALA A 25 -9.717 1.055 1.203 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.384 3.078 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.298 4.406 2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.045 2.759 2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.504 3.181 1.205 1.00 0.00 H new ATOM 335 N ALA A 26 -10.396 3.500 -0.941 1.00 0.00 N ATOM 336 CA ALA A 26 -10.686 4.223 -2.177 1.00 0.00 C ATOM 337 C ALA A 26 -12.120 3.969 -2.627 1.00 0.00 C ATOM 338 O ALA A 26 -12.813 4.881 -3.088 1.00 0.00 O ATOM 339 CB ALA A 26 -9.711 3.818 -3.274 1.00 0.00 C ATOM 0 H ALA A 26 -9.700 2.761 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.569 5.289 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.942 4.367 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.693 4.049 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.799 2.748 -3.462 1.00 0.00 H new ATOM 345 N ASP A 27 -12.547 2.722 -2.488 1.00 0.00 N ATOM 346 CA ASP A 27 -13.904 2.311 -2.822 1.00 0.00 C ATOM 347 C ASP A 27 -14.922 3.111 -2.019 1.00 0.00 C ATOM 348 O ASP A 27 -15.860 3.689 -2.574 1.00 0.00 O ATOM 349 CB ASP A 27 -14.070 0.823 -2.525 1.00 0.00 C ATOM 350 CG ASP A 27 -14.986 0.116 -3.502 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.700 0.136 -4.717 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.984 -0.488 -3.053 1.00 0.00 O ATOM 0 H ASP A 27 -11.960 1.964 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.076 2.498 -3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.091 0.344 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.464 0.703 -1.516 1.00 0.00 H new ATOM 357 N ALA A 28 -14.723 3.142 -0.707 1.00 0.00 N ATOM 358 CA ALA A 28 -15.596 3.890 0.187 1.00 0.00 C ATOM 359 C ALA A 28 -15.506 5.388 -0.084 1.00 0.00 C ATOM 360 O ALA A 28 -16.501 6.102 0.004 1.00 0.00 O ATOM 361 CB ALA A 28 -15.241 3.591 1.637 1.00 0.00 C ATOM 0 H ALA A 28 -13.960 2.655 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.623 3.576 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.900 4.156 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.362 2.525 1.829 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.206 3.878 1.825 1.00 0.00 H new