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 -20:sc= 0.858 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.26 (180deg=1.2) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.171 -11.166 1.326 1.00 0.00 N ATOM 163 CA THR A 13 0.962 -11.151 2.156 1.00 0.00 C ATOM 164 C THR A 13 0.652 -9.774 2.748 1.00 0.00 C ATOM 165 O THR A 13 -0.489 -9.314 2.688 1.00 0.00 O ATOM 166 CB THR A 13 1.086 -12.167 3.303 1.00 0.00 C ATOM 167 OG1 THR A 13 2.422 -12.693 3.341 1.00 0.00 O ATOM 168 CG2 THR A 13 0.093 -13.302 3.130 1.00 0.00 C ATOM 0 HA THR A 13 0.140 -11.418 1.492 1.00 0.00 H new ATOM 0 HB THR A 13 0.866 -11.657 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.856 -12.547 2.475 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.200 -14.008 3.954 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.921 -12.901 3.125 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.285 -13.813 2.187 1.00 0.00 H new ATOM 176 N ALA A 14 1.663 -9.117 3.309 1.00 0.00 N ATOM 177 CA ALA A 14 1.474 -7.805 3.915 1.00 0.00 C ATOM 178 C ALA A 14 1.026 -6.781 2.878 1.00 0.00 C ATOM 179 O ALA A 14 0.023 -6.093 3.064 1.00 0.00 O ATOM 180 CB ALA A 14 2.755 -7.344 4.593 1.00 0.00 C ATOM 0 H ALA A 14 2.618 -9.471 3.356 1.00 0.00 H new ATOM 0 HA ALA A 14 0.690 -7.891 4.667 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.597 -6.363 5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.032 -8.057 5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.555 -7.282 3.855 1.00 0.00 H new ATOM 186 N ALA A 15 1.759 -6.707 1.774 1.00 0.00 N ATOM 187 CA ALA A 15 1.453 -5.760 0.710 1.00 0.00 C ATOM 188 C ALA A 15 0.148 -6.132 0.014 1.00 0.00 C ATOM 189 O ALA A 15 -0.570 -5.268 -0.490 1.00 0.00 O ATOM 190 CB ALA A 15 2.594 -5.715 -0.292 1.00 0.00 C ATOM 0 H ALA A 15 2.573 -7.294 1.592 1.00 0.00 H new ATOM 0 HA ALA A 15 1.332 -4.771 1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.356 -5.004 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.509 -5.403 0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.737 -6.705 -0.725 1.00 0.00 H new ATOM 196 N ASP A 16 -0.161 -7.422 0.021 1.00 0.00 N ATOM 197 CA ASP A 16 -1.373 -7.937 -0.603 1.00 0.00 C ATOM 198 C ASP A 16 -2.594 -7.467 0.170 1.00 0.00 C ATOM 199 O ASP A 16 -3.593 -7.040 -0.412 1.00 0.00 O ATOM 200 CB ASP A 16 -1.338 -9.469 -0.636 1.00 0.00 C ATOM 201 CG ASP A 16 -1.721 -10.041 -1.986 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.321 -9.317 -2.805 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.431 -11.229 -2.232 1.00 0.00 O ATOM 0 H ASP A 16 0.419 -8.139 0.458 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.430 -7.561 -1.625 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.336 -9.810 -0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.016 -9.859 0.123 1.00 0.00 H new ATOM 208 N ALA A 17 -2.496 -7.535 1.492 1.00 0.00 N ATOM 209 CA ALA A 17 -3.566 -7.085 2.364 1.00 0.00 C ATOM 210 C ALA A 17 -3.681 -5.564 2.322 1.00 0.00 C ATOM 211 O ALA A 17 -4.781 -5.015 2.346 1.00 0.00 O ATOM 212 CB ALA A 17 -3.329 -7.562 3.789 1.00 0.00 C ATOM 0 H ALA A 17 -1.680 -7.900 1.983 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.504 -7.513 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.141 -7.215 4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.293 -8.651 3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.383 -7.162 4.154 1.00 0.00 H new ATOM 218 N LEU A 18 -2.533 -4.897 2.243 1.00 0.00 N ATOM 219 CA LEU A 18 -2.490 -3.438 2.177 1.00 0.00 C ATOM 220 C LEU A 18 -3.192 -2.929 0.925 1.00 0.00 C ATOM 221 O LEU A 18 -4.045 -2.051 0.998 1.00 0.00 O ATOM 222 CB LEU A 18 -1.040 -2.944 2.193 1.00 0.00 C ATOM 223 CG LEU A 18 -0.330 -3.046 3.543 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.941 -2.217 3.525 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.245 -2.593 4.675 1.00 0.00 C ATOM 0 H LEU A 18 -1.617 -5.345 2.223 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.011 -3.048 3.052 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.471 -3.514 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.025 -1.903 1.871 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.069 -4.090 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.440 -2.295 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.604 -2.585 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.692 -1.174 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.717 -2.675 5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.540 -1.556 4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.134 -3.223 4.699 1.00 0.00 H new ATOM 237 N ALA A 19 -2.820 -3.490 -0.222 1.00 0.00 N ATOM 238 CA ALA A 19 -3.428 -3.118 -1.494 1.00 0.00 C ATOM 239 C ALA A 19 -4.948 -3.231 -1.439 1.00 0.00 C ATOM 240 O ALA A 19 -5.657 -2.361 -1.942 1.00 0.00 O ATOM 241 CB ALA A 19 -2.874 -3.975 -2.618 1.00 0.00 C ATOM 0 H ALA A 19 -2.098 -4.206 -0.296 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.178 -2.075 -1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.339 -3.684 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.795 -3.833 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.090 -5.024 -2.416 1.00 0.00 H new ATOM 247 N ALA A 20 -5.442 -4.295 -0.816 1.00 0.00 N ATOM 248 CA ALA A 20 -6.878 -4.504 -0.686 1.00 0.00 C ATOM 249 C ALA A 20 -7.492 -3.500 0.284 1.00 0.00 C ATOM 250 O ALA A 20 -8.564 -2.952 0.029 1.00 0.00 O ATOM 251 CB ALA A 20 -7.164 -5.925 -0.224 1.00 0.00 C ATOM 0 H ALA A 20 -4.869 -5.025 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.333 -4.352 -1.665 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.241 -6.068 -0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.766 -6.631 -0.952 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.691 -6.095 0.743 1.00 0.00 H new ATOM 257 N ALA A 21 -6.806 -3.264 1.396 1.00 0.00 N ATOM 258 CA ALA A 21 -7.276 -2.322 2.405 1.00 0.00 C ATOM 259 C ALA A 21 -7.343 -0.906 1.844 1.00 0.00 C ATOM 260 O ALA A 21 -8.327 -0.196 2.045 1.00 0.00 O ATOM 261 CB ALA A 21 -6.375 -2.364 3.629 1.00 0.00 C ATOM 0 H ALA A 21 -5.919 -3.714 1.622 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.283 -2.617 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.739 -1.655 4.373 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.381 -3.369 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.358 -2.098 3.341 1.00 0.00 H new ATOM 267 N LYS A 22 -6.310 -0.519 1.105 1.00 0.00 N ATOM 268 CA LYS A 22 -6.241 0.817 0.534 1.00 0.00 C ATOM 269 C LYS A 22 -7.277 0.966 -0.571 1.00 0.00 C ATOM 270 O LYS A 22 -7.931 2.002 -0.691 1.00 0.00 O ATOM 271 CB LYS A 22 -4.839 1.092 -0.013 1.00 0.00 C ATOM 272 CG LYS A 22 -3.956 1.870 0.946 1.00 0.00 C ATOM 273 CD LYS A 22 -3.222 0.944 1.903 1.00 0.00 C ATOM 274 CE LYS A 22 -2.328 1.719 2.858 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.950 1.873 2.322 1.00 0.00 N ATOM 0 H LYS A 22 -5.510 -1.113 0.888 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.455 1.544 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.357 0.143 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.925 1.647 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.233 2.458 0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.565 2.573 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.946 0.362 2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.620 0.235 1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.759 2.703 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.289 1.204 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.371 2.407 3.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.529 0.934 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.984 2.386 1.418 1.00 0.00 H new ATOM 289 N LYS A 23 -7.412 -0.085 -1.372 1.00 0.00 N ATOM 290 CA LYS A 23 -8.431 -0.145 -2.416 1.00 0.00 C ATOM 291 C LYS A 23 -9.813 0.075 -1.824 1.00 0.00 C ATOM 292 O LYS A 23 -10.533 0.975 -2.230 1.00 0.00 O ATOM 293 CB LYS A 23 -8.401 -1.508 -3.107 1.00 0.00 C ATOM 294 CG LYS A 23 -8.526 -1.446 -4.617 1.00 0.00 C ATOM 295 CD LYS A 23 -9.681 -0.557 -5.066 1.00 0.00 C ATOM 296 CE LYS A 23 -10.625 -1.297 -6.001 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.684 -0.406 -6.550 1.00 0.00 N ATOM 0 H LYS A 23 -6.822 -0.916 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.218 0.640 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.468 -2.011 -2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.212 -2.120 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.595 -1.070 -5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.672 -2.453 -5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.232 -0.207 -4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.287 0.326 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.055 -1.730 -6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.090 -2.124 -5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.294 -0.948 -7.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.257 -0.026 -5.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.242 0.379 -7.070 1.00 0.00 H new ATOM 311 N THR A 24 -10.165 -0.765 -0.864 1.00 0.00 N ATOM 312 CA THR A 24 -11.460 -0.702 -0.212 1.00 0.00 C ATOM 313 C THR A 24 -11.699 0.672 0.434 1.00 0.00 C ATOM 314 O THR A 24 -12.812 1.198 0.386 1.00 0.00 O ATOM 315 CB THR A 24 -11.574 -1.839 0.829 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.299 -2.940 0.269 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.249 -1.383 2.111 1.00 0.00 C ATOM 0 H THR A 24 -9.560 -1.509 -0.516 1.00 0.00 H new ATOM 0 HA THR A 24 -12.236 -0.837 -0.966 1.00 0.00 H new ATOM 0 HB THR A 24 -10.560 -2.148 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.367 -3.658 0.932 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.305 -2.218 2.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.672 -0.574 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.255 -1.030 1.887 1.00 0.00 H new ATOM 325 N ALA A 25 -10.652 1.250 1.019 1.00 0.00 N ATOM 326 CA ALA A 25 -10.749 2.576 1.617 1.00 0.00 C ATOM 327 C ALA A 25 -11.095 3.625 0.561 1.00 0.00 C ATOM 328 O ALA A 25 -12.040 4.401 0.723 1.00 0.00 O ATOM 329 CB ALA A 25 -9.449 2.934 2.322 1.00 0.00 C ATOM 0 H ALA A 25 -9.730 0.821 1.091 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.552 2.562 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.536 3.927 2.764 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.247 2.204 3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.631 2.928 1.602 1.00 0.00 H new ATOM 335 N ALA A 26 -10.331 3.637 -0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -10.586 4.551 -1.634 1.00 0.00 C ATOM 337 C ALA A 26 -11.925 4.235 -2.295 1.00 0.00 C ATOM 338 O ALA A 26 -12.629 5.130 -2.758 1.00 0.00 O ATOM 339 CB ALA A 26 -9.458 4.485 -2.652 1.00 0.00 C ATOM 0 H ALA A 26 -9.529 3.023 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.631 5.565 -1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.666 5.174 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.519 4.763 -2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.379 3.470 -3.043 1.00 0.00 H new ATOM 345 N ASP A 27 -12.260 2.950 -2.329 1.00 0.00 N ATOM 346 CA ASP A 27 -13.533 2.480 -2.872 1.00 0.00 C ATOM 347 C ASP A 27 -14.700 3.073 -2.099 1.00 0.00 C ATOM 348 O ASP A 27 -15.721 3.433 -2.679 1.00 0.00 O ATOM 349 CB ASP A 27 -13.610 0.952 -2.820 1.00 0.00 C ATOM 350 CG ASP A 27 -14.380 0.364 -3.985 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.623 0.284 -3.907 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.744 -0.036 -4.979 1.00 0.00 O ATOM 0 H ASP A 27 -11.658 2.203 -1.981 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.593 2.806 -3.911 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.600 0.542 -2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.084 0.648 -1.887 1.00 0.00 H new ATOM 357 N ALA A 28 -14.540 3.167 -0.785 1.00 0.00 N ATOM 358 CA ALA A 28 -15.550 3.774 0.073 1.00 0.00 C ATOM 359 C ALA A 28 -15.776 5.233 -0.308 1.00 0.00 C ATOM 360 O ALA A 28 -16.916 5.682 -0.439 1.00 0.00 O ATOM 361 CB ALA A 28 -15.145 3.659 1.537 1.00 0.00 C ATOM 0 H ALA A 28 -13.716 2.829 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.487 3.236 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.910 4.117 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.040 2.607 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.195 4.170 1.693 1.00 0.00 H new