USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.309 (180deg=-1.05) USER MOD Single : A 17 HIS : no HE2:sc= -5.13! C(o=-5.1!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 37.082 2.799 11.907 1.00 0.00 N ATOM 150 CA PHE A 10 35.866 3.211 12.647 1.00 0.00 C ATOM 151 C PHE A 10 34.619 2.866 11.827 1.00 0.00 C ATOM 152 O PHE A 10 33.561 2.611 12.365 1.00 0.00 O ATOM 153 CB PHE A 10 35.936 4.722 12.866 1.00 0.00 C ATOM 154 CG PHE A 10 34.945 5.128 13.928 1.00 0.00 C ATOM 155 CD1 PHE A 10 35.174 4.778 15.263 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.800 5.854 13.579 1.00 0.00 C ATOM 157 CE1 PHE A 10 34.258 5.154 16.251 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.883 6.230 14.567 1.00 0.00 C ATOM 159 CZ PHE A 10 33.112 5.881 15.904 1.00 0.00 C ATOM 0 HA PHE A 10 35.810 2.690 13.603 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.944 5.009 13.166 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.720 5.245 11.934 1.00 0.00 H new ATOM 0 HD1 PHE A 10 36.058 4.218 15.531 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.625 6.124 12.548 1.00 0.00 H new ATOM 0 HE1 PHE A 10 34.434 4.884 17.282 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.999 6.789 14.299 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.405 6.172 16.667 1.00 0.00 H new ATOM 169 N SER A 11 34.739 2.856 10.527 1.00 0.00 N ATOM 170 CA SER A 11 33.563 2.527 9.673 1.00 0.00 C ATOM 171 C SER A 11 33.078 1.117 10.003 1.00 0.00 C ATOM 172 O SER A 11 31.906 0.892 10.232 1.00 0.00 O ATOM 173 CB SER A 11 33.962 2.600 8.199 1.00 0.00 C ATOM 174 OG SER A 11 34.493 3.889 7.920 1.00 0.00 O ATOM 0 H SER A 11 35.600 3.061 10.020 1.00 0.00 H new ATOM 0 HA SER A 11 32.763 3.242 9.864 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.702 1.832 7.972 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.096 2.406 7.566 1.00 0.00 H new ATOM 0 HG SER A 11 34.752 3.939 6.976 1.00 0.00 H new ATOM 180 N ALA A 12 33.971 0.164 10.048 1.00 0.00 N ATOM 181 CA ALA A 12 33.557 -1.227 10.385 1.00 0.00 C ATOM 182 C ALA A 12 33.516 -1.355 11.896 1.00 0.00 C ATOM 183 O ALA A 12 32.724 -2.090 12.447 1.00 0.00 O ATOM 184 CB ALA A 12 34.559 -2.232 9.826 1.00 0.00 C ATOM 0 H ALA A 12 34.967 0.289 9.866 1.00 0.00 H new ATOM 0 HA ALA A 12 32.579 -1.432 9.950 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.241 -3.243 10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.610 -2.131 8.742 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.543 -2.042 10.255 1.00 0.00 H new ATOM 190 N GLY A 13 34.354 -0.626 12.579 1.00 0.00 N ATOM 191 CA GLY A 13 34.340 -0.694 14.062 1.00 0.00 C ATOM 192 C GLY A 13 32.903 -0.493 14.525 1.00 0.00 C ATOM 193 O GLY A 13 32.408 -1.200 15.376 1.00 0.00 O ATOM 0 H GLY A 13 35.043 0.009 12.176 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.720 -1.657 14.404 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.988 0.073 14.485 1.00 0.00 H new ATOM 197 N LYS A 14 32.222 0.452 13.933 1.00 0.00 N ATOM 198 CA LYS A 14 30.797 0.700 14.305 1.00 0.00 C ATOM 199 C LYS A 14 30.009 -0.594 14.101 1.00 0.00 C ATOM 200 O LYS A 14 29.261 -1.026 14.953 1.00 0.00 O ATOM 201 CB LYS A 14 30.215 1.794 13.410 1.00 0.00 C ATOM 202 CG LYS A 14 30.774 3.153 13.838 1.00 0.00 C ATOM 203 CD LYS A 14 30.518 4.183 12.737 1.00 0.00 C ATOM 204 CE LYS A 14 29.013 4.320 12.488 1.00 0.00 C ATOM 205 NZ LYS A 14 28.293 4.398 13.791 1.00 0.00 N ATOM 0 H LYS A 14 32.592 1.065 13.206 1.00 0.00 H new ATOM 0 HA LYS A 14 30.735 1.019 15.345 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.465 1.598 12.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.127 1.797 13.481 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.304 3.475 14.767 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.843 3.073 14.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.937 5.147 13.025 1.00 0.00 H new ATOM 0 HD3 LYS A 14 31.021 3.879 11.819 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.812 5.213 11.897 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.651 3.468 11.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.431 4.969 13.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.035 3.440 14.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.910 4.840 14.503 1.00 0.00 H new ATOM 219 N ALA A 15 30.189 -1.216 12.969 1.00 0.00 N ATOM 220 CA ALA A 15 29.476 -2.492 12.678 1.00 0.00 C ATOM 221 C ALA A 15 29.835 -3.523 13.733 1.00 0.00 C ATOM 222 O ALA A 15 29.003 -4.295 14.171 1.00 0.00 O ATOM 223 CB ALA A 15 29.924 -3.028 11.327 1.00 0.00 C ATOM 0 H ALA A 15 30.806 -0.891 12.225 1.00 0.00 H new ATOM 0 HA ALA A 15 28.402 -2.305 12.676 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.402 -3.961 11.115 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.693 -2.298 10.551 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.999 -3.209 11.346 1.00 0.00 H new ATOM 229 N ILE A 16 31.066 -3.550 14.153 1.00 0.00 N ATOM 230 CA ILE A 16 31.444 -4.547 15.184 1.00 0.00 C ATOM 231 C ILE A 16 30.910 -4.028 16.512 1.00 0.00 C ATOM 232 O ILE A 16 30.553 -4.782 17.399 1.00 0.00 O ATOM 233 CB ILE A 16 32.983 -4.693 15.229 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.447 -5.689 14.158 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.440 -5.202 16.605 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.281 -5.082 12.765 1.00 0.00 C ATOM 0 H ILE A 16 31.815 -2.936 13.833 1.00 0.00 H new ATOM 0 HA ILE A 16 31.027 -5.530 14.963 1.00 0.00 H new ATOM 0 HB ILE A 16 33.421 -3.712 15.043 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.491 -5.954 14.325 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.869 -6.610 14.233 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.526 -5.298 16.615 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.131 -4.496 17.375 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.988 -6.174 16.802 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.614 -5.798 12.014 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.232 -4.840 12.596 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.879 -4.174 12.690 1.00 0.00 H new ATOM 248 N HIS A 17 30.819 -2.737 16.635 1.00 0.00 N ATOM 249 CA HIS A 17 30.271 -2.163 17.888 1.00 0.00 C ATOM 250 C HIS A 17 28.768 -2.460 17.912 1.00 0.00 C ATOM 251 O HIS A 17 28.100 -2.269 18.907 1.00 0.00 O ATOM 252 CB HIS A 17 30.554 -0.639 17.948 1.00 0.00 C ATOM 253 CG HIS A 17 29.273 0.151 17.889 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.745 0.633 16.700 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.391 0.516 18.869 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.593 1.257 16.994 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.332 1.215 18.302 1.00 0.00 N ATOM 0 H HIS A 17 31.099 -2.059 15.927 1.00 0.00 H new ATOM 0 HA HIS A 17 30.746 -2.607 18.763 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.090 -0.401 18.867 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.200 -0.353 17.118 1.00 0.00 H new ATOM 0 HD1 HIS A 17 29.157 0.532 15.772 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.501 0.295 19.920 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.957 1.734 16.263 1.00 0.00 H new ATOM 266 N ARG A 18 28.240 -2.938 16.821 1.00 0.00 N ATOM 267 CA ARG A 18 26.789 -3.274 16.773 1.00 0.00 C ATOM 268 C ARG A 18 26.639 -4.750 17.100 1.00 0.00 C ATOM 269 O ARG A 18 25.641 -5.184 17.637 1.00 0.00 O ATOM 270 CB ARG A 18 26.228 -2.977 15.387 1.00 0.00 C ATOM 271 CG ARG A 18 26.049 -1.466 15.248 1.00 0.00 C ATOM 272 CD ARG A 18 25.658 -1.110 13.811 1.00 0.00 C ATOM 273 NE ARG A 18 24.759 -2.162 13.264 1.00 0.00 N ATOM 274 CZ ARG A 18 24.191 -1.995 12.101 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.392 -2.912 11.626 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.426 -0.913 11.410 1.00 0.00 N ATOM 0 H ARG A 18 28.752 -3.111 15.956 1.00 0.00 H new ATOM 0 HA ARG A 18 26.236 -2.673 17.495 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.903 -3.350 14.617 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.274 -3.486 15.248 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.281 -1.118 15.938 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.974 -0.956 15.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.158 -0.142 13.789 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.551 -1.022 13.192 1.00 0.00 H new ATOM 0 HE ARG A 18 24.587 -3.014 13.798 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.211 -3.760 12.164 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.948 -2.781 10.717 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.053 -0.198 11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.982 -0.782 10.501 1.00 0.00 H new ATOM 290 N LEU A 19 27.645 -5.521 16.809 1.00 0.00 N ATOM 291 CA LEU A 19 27.584 -6.964 17.137 1.00 0.00 C ATOM 292 C LEU A 19 27.471 -7.075 18.661 1.00 0.00 C ATOM 293 O LEU A 19 26.743 -7.892 19.190 1.00 0.00 O ATOM 294 CB LEU A 19 28.868 -7.646 16.601 1.00 0.00 C ATOM 295 CG LEU A 19 29.276 -8.873 17.439 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.178 -9.942 17.387 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.566 -9.460 16.863 1.00 0.00 C ATOM 0 H LEU A 19 28.506 -5.212 16.358 1.00 0.00 H new ATOM 0 HA LEU A 19 26.729 -7.460 16.678 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.709 -7.952 15.567 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.685 -6.924 16.597 1.00 0.00 H new ATOM 0 HG LEU A 19 29.425 -8.564 18.474 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.480 -10.803 17.983 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.251 -9.531 17.786 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.022 -10.253 16.354 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.864 -10.329 17.449 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.399 -9.760 15.828 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.356 -8.710 16.900 1.00 0.00 H new ATOM 309 N ILE A 20 28.183 -6.242 19.366 1.00 0.00 N ATOM 310 CA ILE A 20 28.117 -6.282 20.863 1.00 0.00 C ATOM 311 C ILE A 20 26.722 -5.819 21.288 1.00 0.00 C ATOM 312 O ILE A 20 26.055 -6.460 22.075 1.00 0.00 O ATOM 313 CB ILE A 20 29.240 -5.378 21.477 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.671 -4.327 22.460 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.961 -4.648 20.351 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.808 -3.507 23.069 1.00 0.00 C ATOM 0 H ILE A 20 28.807 -5.535 18.977 1.00 0.00 H new ATOM 0 HA ILE A 20 28.286 -7.294 21.231 1.00 0.00 H new ATOM 0 HB ILE A 20 29.921 -6.026 22.029 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.976 -3.669 21.938 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.107 -4.824 23.250 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.744 -4.016 20.770 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.406 -5.375 19.672 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.249 -4.029 19.804 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.396 -2.771 23.759 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.486 -4.169 23.607 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.353 -2.996 22.276 1.00 0.00 H new ATOM 328 N ARG A 21 26.284 -4.707 20.774 1.00 0.00 N ATOM 329 CA ARG A 21 24.941 -4.204 21.151 1.00 0.00 C ATOM 330 C ARG A 21 23.923 -5.296 20.872 1.00 0.00 C ATOM 331 O ARG A 21 23.033 -5.553 21.659 1.00 0.00 O ATOM 332 CB ARG A 21 24.611 -2.956 20.338 1.00 0.00 C ATOM 333 CG ARG A 21 25.557 -1.832 20.751 1.00 0.00 C ATOM 334 CD ARG A 21 25.360 -0.632 19.830 1.00 0.00 C ATOM 335 NE ARG A 21 23.913 -0.282 19.770 1.00 0.00 N ATOM 336 CZ ARG A 21 23.509 0.702 19.014 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.241 1.007 18.961 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.372 1.382 18.310 1.00 0.00 N ATOM 0 H ARG A 21 26.798 -4.127 20.111 1.00 0.00 H new ATOM 0 HA ARG A 21 24.920 -3.942 22.209 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.713 -3.162 19.273 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.576 -2.659 20.507 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.367 -1.545 21.785 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.590 -2.176 20.701 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.936 0.218 20.196 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.731 -0.862 18.831 1.00 0.00 H new ATOM 0 HE ARG A 21 23.237 -0.812 20.320 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.565 0.476 19.511 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.926 1.776 18.370 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.363 1.145 18.350 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.055 2.151 17.719 1.00 0.00 H new ATOM 352 N ARG A 22 24.067 -5.963 19.767 1.00 0.00 N ATOM 353 CA ARG A 22 23.127 -7.065 19.449 1.00 0.00 C ATOM 354 C ARG A 22 23.381 -8.188 20.451 1.00 0.00 C ATOM 355 O ARG A 22 22.570 -9.072 20.637 1.00 0.00 O ATOM 356 CB ARG A 22 23.379 -7.566 18.026 1.00 0.00 C ATOM 357 CG ARG A 22 22.810 -6.557 17.028 1.00 0.00 C ATOM 358 CD ARG A 22 23.274 -6.917 15.619 1.00 0.00 C ATOM 359 NE ARG A 22 22.703 -8.237 15.229 1.00 0.00 N ATOM 360 CZ ARG A 22 23.137 -8.846 14.160 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.637 -10.004 13.822 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.071 -8.298 13.431 1.00 0.00 N ATOM 0 H ARG A 22 24.793 -5.793 19.071 1.00 0.00 H new ATOM 0 HA ARG A 22 22.094 -6.722 19.513 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.448 -7.698 17.858 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.911 -8.540 17.883 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.721 -6.558 17.075 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.140 -5.550 17.285 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.957 -6.149 14.913 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.363 -6.955 15.582 1.00 0.00 H new ATOM 0 HE ARG A 22 21.972 -8.665 15.798 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.908 -10.431 14.393 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.975 -10.481 12.986 1.00 0.00 H new ATOM 0 HH21 ARG A 22 24.461 -7.394 13.697 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.411 -8.774 12.595 1.00 0.00 H new ATOM 376 N ARG A 23 24.515 -8.141 21.107 1.00 0.00 N ATOM 377 CA ARG A 23 24.856 -9.185 22.117 1.00 0.00 C ATOM 378 C ARG A 23 24.538 -8.662 23.520 1.00 0.00 C ATOM 379 O ARG A 23 25.194 -9.009 24.479 1.00 0.00 O ATOM 380 CB ARG A 23 26.354 -9.512 22.032 1.00 0.00 C ATOM 381 CG ARG A 23 26.639 -10.867 22.713 1.00 0.00 C ATOM 382 CD ARG A 23 26.466 -12.006 21.702 1.00 0.00 C ATOM 383 NE ARG A 23 26.808 -13.302 22.352 1.00 0.00 N ATOM 384 CZ ARG A 23 27.087 -14.344 21.619 1.00 0.00 C ATOM 385 NH1 ARG A 23 27.386 -15.481 22.186 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.067 -14.250 20.317 1.00 0.00 N ATOM 0 H ARG A 23 25.223 -7.417 20.983 1.00 0.00 H new ATOM 0 HA ARG A 23 24.271 -10.083 21.917 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.668 -9.547 20.989 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.934 -8.725 22.513 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.652 -10.876 23.114 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.962 -11.010 23.555 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.439 -12.030 21.337 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.108 -11.840 20.837 1.00 0.00 H new ATOM 0 HE ARG A 23 26.824 -13.374 23.369 1.00 0.00 H new ATOM 0 HH11 ARG A 23 27.402 -15.555 23.203 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.604 -16.295 21.612 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.833 -13.362 19.873 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.285 -15.065 19.743 1.00 0.00 H new