USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 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= -0.469 USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= -1.53! (180deg=-2.24!) USER MOD Single : A 17 HIS : no HD1:sc= -5.03! C(o=-5!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 37.031 2.615 12.085 1.00 0.00 N ATOM 150 CA PHE A 10 35.828 3.065 12.832 1.00 0.00 C ATOM 151 C PHE A 10 34.572 2.866 11.980 1.00 0.00 C ATOM 152 O PHE A 10 33.497 2.623 12.494 1.00 0.00 O ATOM 153 CB PHE A 10 35.996 4.545 13.164 1.00 0.00 C ATOM 154 CG PHE A 10 34.936 4.964 14.147 1.00 0.00 C ATOM 155 CD1 PHE A 10 35.019 4.542 15.477 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.873 5.772 13.732 1.00 0.00 C ATOM 157 CE1 PHE A 10 34.037 4.928 16.396 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.890 6.160 14.650 1.00 0.00 C ATOM 159 CZ PHE A 10 32.971 5.738 15.983 1.00 0.00 C ATOM 0 HA PHE A 10 35.720 2.482 13.746 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.986 4.724 13.583 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.921 5.143 12.256 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.841 3.918 15.795 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.810 6.097 12.704 1.00 0.00 H new ATOM 0 HE1 PHE A 10 34.101 4.602 17.424 1.00 0.00 H new ATOM 0 HE2 PHE A 10 32.069 6.785 14.330 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.213 6.037 16.692 1.00 0.00 H new ATOM 169 N SER A 11 34.697 2.955 10.686 1.00 0.00 N ATOM 170 CA SER A 11 33.506 2.756 9.815 1.00 0.00 C ATOM 171 C SER A 11 32.960 1.351 10.055 1.00 0.00 C ATOM 172 O SER A 11 31.775 1.155 10.242 1.00 0.00 O ATOM 173 CB SER A 11 33.906 2.910 8.347 1.00 0.00 C ATOM 174 OG SER A 11 34.425 1.674 7.873 1.00 0.00 O ATOM 0 H SER A 11 35.568 3.156 10.195 1.00 0.00 H new ATOM 0 HA SER A 11 32.744 3.499 10.051 1.00 0.00 H new ATOM 0 HB2 SER A 11 33.043 3.208 7.752 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.653 3.697 8.242 1.00 0.00 H new ATOM 0 HG SER A 11 34.682 1.766 6.932 1.00 0.00 H new ATOM 180 N ALA A 12 33.824 0.372 10.079 1.00 0.00 N ATOM 181 CA ALA A 12 33.368 -1.021 10.339 1.00 0.00 C ATOM 182 C ALA A 12 33.339 -1.225 11.842 1.00 0.00 C ATOM 183 O ALA A 12 32.553 -1.985 12.364 1.00 0.00 O ATOM 184 CB ALA A 12 34.338 -2.022 9.720 1.00 0.00 C ATOM 0 H ALA A 12 34.827 0.479 9.929 1.00 0.00 H new ATOM 0 HA ALA A 12 32.382 -1.176 9.901 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.991 -3.036 9.919 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.389 -1.861 8.643 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.328 -1.886 10.155 1.00 0.00 H new ATOM 190 N GLY A 13 34.186 -0.531 12.553 1.00 0.00 N ATOM 191 CA GLY A 13 34.190 -0.668 14.030 1.00 0.00 C ATOM 192 C GLY A 13 32.758 -0.493 14.519 1.00 0.00 C ATOM 193 O GLY A 13 32.280 -1.236 15.348 1.00 0.00 O ATOM 0 H GLY A 13 34.872 0.122 12.173 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.576 -1.645 14.322 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.842 0.080 14.481 1.00 0.00 H new ATOM 197 N LYS A 14 32.069 0.472 13.974 1.00 0.00 N ATOM 198 CA LYS A 14 30.649 0.696 14.371 1.00 0.00 C ATOM 199 C LYS A 14 29.872 -0.602 14.144 1.00 0.00 C ATOM 200 O LYS A 14 29.155 -1.073 15.003 1.00 0.00 O ATOM 201 CB LYS A 14 30.051 1.811 13.505 1.00 0.00 C ATOM 202 CG LYS A 14 30.530 3.175 14.018 1.00 0.00 C ATOM 203 CD LYS A 14 30.323 4.235 12.933 1.00 0.00 C ATOM 204 CE LYS A 14 28.868 4.212 12.458 1.00 0.00 C ATOM 205 NZ LYS A 14 27.962 4.075 13.633 1.00 0.00 N ATOM 0 H LYS A 14 32.428 1.116 13.270 1.00 0.00 H new ATOM 0 HA LYS A 14 30.591 0.987 15.420 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.349 1.677 12.465 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.962 1.763 13.533 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.980 3.450 14.918 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.584 3.122 14.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.572 5.222 13.323 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.992 4.045 12.094 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.638 5.128 11.913 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.713 3.383 11.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.034 4.486 13.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 27.847 3.068 13.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.372 4.575 14.447 1.00 0.00 H new ATOM 219 N ALA A 15 30.026 -1.186 12.987 1.00 0.00 N ATOM 220 CA ALA A 15 29.319 -2.461 12.676 1.00 0.00 C ATOM 221 C ALA A 15 29.716 -3.519 13.692 1.00 0.00 C ATOM 222 O ALA A 15 28.904 -4.315 14.123 1.00 0.00 O ATOM 223 CB ALA A 15 29.731 -2.955 11.298 1.00 0.00 C ATOM 0 H ALA A 15 30.618 -0.830 12.236 1.00 0.00 H new ATOM 0 HA ALA A 15 28.244 -2.284 12.707 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.212 -3.887 11.075 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.470 -2.206 10.550 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.807 -3.126 11.280 1.00 0.00 H new ATOM 229 N ILE A 16 30.954 -3.546 14.093 1.00 0.00 N ATOM 230 CA ILE A 16 31.350 -4.570 15.089 1.00 0.00 C ATOM 231 C ILE A 16 30.819 -4.091 16.434 1.00 0.00 C ATOM 232 O ILE A 16 30.471 -4.872 17.303 1.00 0.00 O ATOM 233 CB ILE A 16 32.886 -4.708 15.140 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.391 -5.509 13.924 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.298 -5.441 16.427 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.452 -4.611 12.686 1.00 0.00 C ATOM 0 H ILE A 16 31.694 -2.917 13.781 1.00 0.00 H new ATOM 0 HA ILE A 16 30.945 -5.548 14.828 1.00 0.00 H new ATOM 0 HB ILE A 16 33.326 -3.711 15.123 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.379 -5.918 14.134 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.729 -6.355 13.736 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.383 -5.537 16.460 1.00 0.00 H new ATOM 0 HG22 ILE A 16 32.957 -4.874 17.293 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.846 -6.433 16.442 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.810 -5.189 11.834 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.457 -4.223 12.468 1.00 0.00 H new ATOM 0 HD13 ILE A 16 34.132 -3.780 12.872 1.00 0.00 H new ATOM 248 N HIS A 17 30.715 -2.803 16.592 1.00 0.00 N ATOM 249 CA HIS A 17 30.168 -2.266 17.861 1.00 0.00 C ATOM 250 C HIS A 17 28.662 -2.556 17.872 1.00 0.00 C ATOM 251 O HIS A 17 27.990 -2.386 18.867 1.00 0.00 O ATOM 252 CB HIS A 17 30.464 -0.748 17.966 1.00 0.00 C ATOM 253 CG HIS A 17 29.193 0.061 17.952 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.655 0.584 16.786 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.340 0.422 18.958 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.526 1.231 17.116 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.288 1.163 18.429 1.00 0.00 N ATOM 0 H HIS A 17 30.984 -2.104 15.900 1.00 0.00 H new ATOM 0 HA HIS A 17 30.635 -2.739 18.725 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.016 -0.546 18.884 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.102 -0.442 17.137 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.464 0.171 20.001 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.890 1.742 16.409 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.501 1.569 18.936 1.00 0.00 H new ATOM 266 N ARG A 18 28.139 -3.009 16.767 1.00 0.00 N ATOM 267 CA ARG A 18 26.687 -3.340 16.704 1.00 0.00 C ATOM 268 C ARG A 18 26.529 -4.823 16.998 1.00 0.00 C ATOM 269 O ARG A 18 25.520 -5.264 17.508 1.00 0.00 O ATOM 270 CB ARG A 18 26.135 -3.012 15.318 1.00 0.00 C ATOM 271 CG ARG A 18 25.924 -1.502 15.220 1.00 0.00 C ATOM 272 CD ARG A 18 25.462 -1.124 13.810 1.00 0.00 C ATOM 273 NE ARG A 18 24.488 -2.134 13.315 1.00 0.00 N ATOM 274 CZ ARG A 18 23.705 -1.845 12.312 1.00 0.00 C ATOM 275 NH1 ARG A 18 22.851 -2.730 11.874 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.778 -0.673 11.744 1.00 0.00 N ATOM 0 H ARG A 18 28.656 -3.165 15.902 1.00 0.00 H new ATOM 0 HA ARG A 18 26.133 -2.753 17.436 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.828 -3.348 14.546 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.194 -3.537 15.152 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.182 -1.183 15.952 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.851 -0.981 15.459 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.003 -0.136 13.820 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.319 -1.071 13.138 1.00 0.00 H new ATOM 0 HE ARG A 18 24.432 -3.051 13.759 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.796 -3.648 12.316 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.239 -2.504 11.090 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.447 0.018 12.084 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.166 -0.447 10.960 1.00 0.00 H new ATOM 290 N LEU A 19 27.537 -5.591 16.710 1.00 0.00 N ATOM 291 CA LEU A 19 27.468 -7.042 17.006 1.00 0.00 C ATOM 292 C LEU A 19 27.364 -7.185 18.527 1.00 0.00 C ATOM 293 O LEU A 19 26.639 -8.012 19.043 1.00 0.00 O ATOM 294 CB LEU A 19 28.744 -7.716 16.443 1.00 0.00 C ATOM 295 CG LEU A 19 29.165 -8.955 17.256 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.069 -10.028 17.201 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.450 -9.529 16.654 1.00 0.00 C ATOM 0 H LEU A 19 28.407 -5.275 16.282 1.00 0.00 H new ATOM 0 HA LEU A 19 26.607 -7.525 16.544 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.570 -8.007 15.407 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.560 -6.994 16.438 1.00 0.00 H new ATOM 0 HG LEU A 19 29.325 -8.662 18.294 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.381 -10.897 17.780 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.146 -9.627 17.618 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.901 -10.323 16.165 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.757 -10.407 17.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.271 -9.812 15.617 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.238 -8.777 16.694 1.00 0.00 H new ATOM 309 N ILE A 20 28.077 -6.363 19.243 1.00 0.00 N ATOM 310 CA ILE A 20 28.014 -6.433 20.738 1.00 0.00 C ATOM 311 C ILE A 20 26.627 -5.954 21.174 1.00 0.00 C ATOM 312 O ILE A 20 25.949 -6.597 21.949 1.00 0.00 O ATOM 313 CB ILE A 20 29.152 -5.558 21.366 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.604 -4.530 22.385 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.865 -4.802 20.253 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.756 -3.746 23.015 1.00 0.00 C ATOM 0 H ILE A 20 28.699 -5.648 18.866 1.00 0.00 H new ATOM 0 HA ILE A 20 28.167 -7.455 21.086 1.00 0.00 H new ATOM 0 HB ILE A 20 29.832 -6.227 21.892 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.917 -3.845 21.888 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.036 -5.043 23.161 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.659 -4.190 20.680 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.295 -5.513 19.547 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.152 -4.161 19.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.358 -3.026 23.730 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.427 -4.435 23.529 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.306 -3.218 22.236 1.00 0.00 H new ATOM 328 N ARG A 21 26.207 -4.824 20.679 1.00 0.00 N ATOM 329 CA ARG A 21 24.872 -4.305 21.064 1.00 0.00 C ATOM 330 C ARG A 21 23.835 -5.375 20.765 1.00 0.00 C ATOM 331 O ARG A 21 22.943 -5.636 21.548 1.00 0.00 O ATOM 332 CB ARG A 21 24.561 -3.040 20.274 1.00 0.00 C ATOM 333 CG ARG A 21 25.509 -1.934 20.724 1.00 0.00 C ATOM 334 CD ARG A 21 25.374 -0.732 19.796 1.00 0.00 C ATOM 335 NE ARG A 21 23.931 -0.425 19.581 1.00 0.00 N ATOM 336 CZ ARG A 21 23.559 0.274 18.544 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.296 0.541 18.354 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.450 0.705 17.695 1.00 0.00 N ATOM 0 H ARG A 21 26.731 -4.241 20.026 1.00 0.00 H new ATOM 0 HA ARG A 21 24.857 -4.061 22.126 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.676 -3.224 19.206 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.526 -2.739 20.436 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.281 -1.642 21.749 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.537 -2.297 20.717 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.879 0.132 20.228 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.858 -0.940 18.842 1.00 0.00 H new ATOM 0 HE ARG A 21 23.234 -0.762 20.245 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.598 0.203 19.017 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.007 1.088 17.543 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.437 0.496 17.842 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.159 1.251 16.884 1.00 0.00 H new ATOM 352 N ARG A 22 23.959 -6.016 19.642 1.00 0.00 N ATOM 353 CA ARG A 22 22.998 -7.092 19.303 1.00 0.00 C ATOM 354 C ARG A 22 23.239 -8.256 20.259 1.00 0.00 C ATOM 355 O ARG A 22 22.418 -9.140 20.408 1.00 0.00 O ATOM 356 CB ARG A 22 23.222 -7.551 17.863 1.00 0.00 C ATOM 357 CG ARG A 22 22.755 -6.457 16.905 1.00 0.00 C ATOM 358 CD ARG A 22 23.241 -6.776 15.494 1.00 0.00 C ATOM 359 NE ARG A 22 24.703 -6.520 15.407 1.00 0.00 N ATOM 360 CZ ARG A 22 25.320 -6.645 14.263 1.00 0.00 C ATOM 361 NH1 ARG A 22 26.606 -6.429 14.186 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.653 -6.985 13.195 1.00 0.00 N ATOM 0 H ARG A 22 24.683 -5.841 18.945 1.00 0.00 H new ATOM 0 HA ARG A 22 21.974 -6.730 19.396 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.277 -7.768 17.699 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.674 -8.474 17.674 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.667 -6.386 16.919 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.142 -5.489 17.224 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.028 -7.817 15.250 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.709 -6.163 14.767 1.00 0.00 H new ATOM 0 HE ARG A 22 25.224 -6.247 16.240 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.129 -6.162 15.020 1.00 0.00 H new ATOM 0 HH12 ARG A 22 27.087 -6.527 13.292 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.649 -7.153 13.253 1.00 0.00 H new ATOM 0 HH22 ARG A 22 25.136 -7.082 12.302 1.00 0.00 H new ATOM 376 N ARG A 23 24.374 -8.254 20.914 1.00 0.00 N ATOM 377 CA ARG A 23 24.707 -9.348 21.875 1.00 0.00 C ATOM 378 C ARG A 23 24.482 -8.864 23.312 1.00 0.00 C ATOM 379 O ARG A 23 25.140 -9.310 24.229 1.00 0.00 O ATOM 380 CB ARG A 23 26.182 -9.744 21.709 1.00 0.00 C ATOM 381 CG ARG A 23 26.424 -11.141 22.321 1.00 0.00 C ATOM 382 CD ARG A 23 26.183 -12.225 21.265 1.00 0.00 C ATOM 383 NE ARG A 23 25.904 -13.524 21.941 1.00 0.00 N ATOM 384 CZ ARG A 23 25.819 -14.619 21.238 1.00 0.00 C ATOM 385 NH1 ARG A 23 25.570 -15.755 21.829 1.00 0.00 N ATOM 386 NH2 ARG A 23 25.987 -14.579 19.945 1.00 0.00 N ATOM 0 H ARG A 23 25.090 -7.533 20.822 1.00 0.00 H new ATOM 0 HA ARG A 23 24.066 -10.206 21.673 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.449 -9.749 20.652 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.822 -9.008 22.196 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.444 -11.210 22.698 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.759 -11.295 23.171 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.344 -11.947 20.628 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.056 -12.319 20.619 1.00 0.00 H new ATOM 0 HE ARG A 23 25.780 -13.556 22.953 1.00 0.00 H new ATOM 0 HH11 ARG A 23 25.442 -15.786 22.840 1.00 0.00 H new ATOM 0 HH12 ARG A 23 25.503 -16.612 21.280 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.185 -13.691 19.484 1.00 0.00 H new ATOM 0 HH22 ARG A 23 25.920 -15.436 19.395 1.00 0.00 H new