USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -5.85! C(o=-5.9!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 36.879 2.683 11.677 1.00 0.00 N ATOM 150 CA PHE A 10 35.647 3.094 12.400 1.00 0.00 C ATOM 151 C PHE A 10 34.410 2.792 11.548 1.00 0.00 C ATOM 152 O PHE A 10 33.341 2.526 12.061 1.00 0.00 O ATOM 153 CB PHE A 10 35.737 4.595 12.662 1.00 0.00 C ATOM 154 CG PHE A 10 34.649 5.009 13.620 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.714 4.607 14.959 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.581 5.793 13.173 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.708 4.991 15.853 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.573 6.178 14.066 1.00 0.00 C ATOM 159 CZ PHE A 10 32.637 5.776 15.406 1.00 0.00 C ATOM 0 HA PHE A 10 35.560 2.545 13.338 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.714 4.844 13.076 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.639 5.144 11.726 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.540 4.001 15.302 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.533 6.102 12.139 1.00 0.00 H new ATOM 0 HE1 PHE A 10 33.757 4.682 16.887 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.748 6.784 13.722 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.860 6.071 16.096 1.00 0.00 H new ATOM 169 N SER A 11 34.548 2.821 10.250 1.00 0.00 N ATOM 170 CA SER A 11 33.378 2.524 9.375 1.00 0.00 C ATOM 171 C SER A 11 32.883 1.112 9.682 1.00 0.00 C ATOM 172 O SER A 11 31.708 0.887 9.893 1.00 0.00 O ATOM 173 CB SER A 11 33.794 2.619 7.906 1.00 0.00 C ATOM 174 OG SER A 11 32.630 2.631 7.088 1.00 0.00 O ATOM 0 H SER A 11 35.416 3.036 9.760 1.00 0.00 H new ATOM 0 HA SER A 11 32.582 3.245 9.562 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.379 3.524 7.739 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.430 1.775 7.641 1.00 0.00 H new ATOM 0 HG SER A 11 32.893 2.694 6.146 1.00 0.00 H new ATOM 180 N ALA A 12 33.777 0.163 9.734 1.00 0.00 N ATOM 181 CA ALA A 12 33.364 -1.229 10.059 1.00 0.00 C ATOM 182 C ALA A 12 33.306 -1.352 11.569 1.00 0.00 C ATOM 183 O ALA A 12 32.505 -2.079 12.114 1.00 0.00 O ATOM 184 CB ALA A 12 34.380 -2.229 9.515 1.00 0.00 C ATOM 0 H ALA A 12 34.775 0.292 9.565 1.00 0.00 H new ATOM 0 HA ALA A 12 32.395 -1.442 9.608 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.062 -3.242 9.762 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.450 -2.124 8.432 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.355 -2.036 9.962 1.00 0.00 H new ATOM 190 N GLY A 13 34.147 -0.627 12.258 1.00 0.00 N ATOM 191 CA GLY A 13 34.124 -0.686 13.742 1.00 0.00 C ATOM 192 C GLY A 13 32.682 -0.508 14.203 1.00 0.00 C ATOM 193 O GLY A 13 32.204 -1.212 15.067 1.00 0.00 O ATOM 0 H GLY A 13 34.844 -0.000 11.856 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.520 -1.640 14.091 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.757 0.095 14.163 1.00 0.00 H new ATOM 197 N LYS A 14 31.981 0.415 13.600 1.00 0.00 N ATOM 198 CA LYS A 14 30.554 0.639 13.972 1.00 0.00 C ATOM 199 C LYS A 14 29.792 -0.677 13.809 1.00 0.00 C ATOM 200 O LYS A 14 29.068 -1.107 14.685 1.00 0.00 O ATOM 201 CB LYS A 14 29.946 1.694 13.043 1.00 0.00 C ATOM 202 CG LYS A 14 30.420 3.087 13.466 1.00 0.00 C ATOM 203 CD LYS A 14 30.173 4.081 12.330 1.00 0.00 C ATOM 204 CE LYS A 14 28.708 4.007 11.888 1.00 0.00 C ATOM 205 NZ LYS A 14 28.376 5.207 11.068 1.00 0.00 N ATOM 0 H LYS A 14 32.336 1.025 12.864 1.00 0.00 H new ATOM 0 HA LYS A 14 30.488 0.984 15.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.239 1.497 12.012 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.858 1.642 13.081 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.889 3.406 14.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.481 3.061 13.715 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.413 5.092 12.660 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.828 3.857 11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.537 3.099 11.310 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.056 3.957 12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.382 5.158 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.524 6.066 11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.990 5.235 10.229 1.00 0.00 H new ATOM 219 N ALA A 15 29.969 -1.320 12.688 1.00 0.00 N ATOM 220 CA ALA A 15 29.281 -2.617 12.439 1.00 0.00 C ATOM 221 C ALA A 15 29.680 -3.609 13.516 1.00 0.00 C ATOM 222 O ALA A 15 28.871 -4.384 13.990 1.00 0.00 O ATOM 223 CB ALA A 15 29.725 -3.178 11.097 1.00 0.00 C ATOM 0 H ALA A 15 30.567 -0.999 11.927 1.00 0.00 H new ATOM 0 HA ALA A 15 28.203 -2.456 12.445 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.221 -4.127 10.915 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.469 -2.474 10.306 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.803 -3.336 11.107 1.00 0.00 H new ATOM 229 N ILE A 16 30.918 -3.597 13.916 1.00 0.00 N ATOM 230 CA ILE A 16 31.333 -4.555 14.967 1.00 0.00 C ATOM 231 C ILE A 16 30.803 -4.013 16.289 1.00 0.00 C ATOM 232 O ILE A 16 30.478 -4.753 17.202 1.00 0.00 O ATOM 233 CB ILE A 16 32.874 -4.663 15.003 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.359 -5.619 13.904 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.339 -5.200 16.366 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.239 -4.950 12.534 1.00 0.00 C ATOM 0 H ILE A 16 31.648 -2.976 13.567 1.00 0.00 H new ATOM 0 HA ILE A 16 30.938 -5.552 14.773 1.00 0.00 H new ATOM 0 HB ILE A 16 33.291 -3.669 14.840 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.395 -5.903 14.089 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.769 -6.536 13.923 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.427 -5.271 16.377 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.011 -4.523 17.155 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.909 -6.188 16.534 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.586 -5.637 11.762 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.197 -4.689 12.346 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.848 -4.046 12.516 1.00 0.00 H new ATOM 248 N HIS A 17 30.678 -2.722 16.380 1.00 0.00 N ATOM 249 CA HIS A 17 30.135 -2.129 17.627 1.00 0.00 C ATOM 250 C HIS A 17 28.639 -2.458 17.686 1.00 0.00 C ATOM 251 O HIS A 17 27.983 -2.239 18.683 1.00 0.00 O ATOM 252 CB HIS A 17 30.385 -0.600 17.645 1.00 0.00 C ATOM 253 CG HIS A 17 29.087 0.165 17.581 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.542 0.609 16.385 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.207 0.540 18.560 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.383 1.223 16.673 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.133 1.210 17.984 1.00 0.00 N ATOM 0 H HIS A 17 30.927 -2.055 15.649 1.00 0.00 H new ATOM 0 HA HIS A 17 30.633 -2.542 18.504 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.926 -0.328 18.551 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.016 -0.322 16.801 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.328 0.346 19.616 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.734 1.672 15.936 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.325 1.608 18.463 1.00 0.00 H new ATOM 266 N ARG A 18 28.105 -2.992 16.626 1.00 0.00 N ATOM 267 CA ARG A 18 26.661 -3.363 16.619 1.00 0.00 C ATOM 268 C ARG A 18 26.552 -4.827 17.003 1.00 0.00 C ATOM 269 O ARG A 18 25.594 -5.255 17.615 1.00 0.00 O ATOM 270 CB ARG A 18 26.068 -3.127 15.233 1.00 0.00 C ATOM 271 CG ARG A 18 25.867 -1.622 15.045 1.00 0.00 C ATOM 272 CD ARG A 18 25.470 -1.317 13.595 1.00 0.00 C ATOM 273 NE ARG A 18 24.662 -2.442 13.055 1.00 0.00 N ATOM 274 CZ ARG A 18 24.260 -2.422 11.813 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.541 -3.405 11.344 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.578 -1.418 11.042 1.00 0.00 N ATOM 0 H ARG A 18 28.606 -3.189 15.760 1.00 0.00 H new ATOM 0 HA ARG A 18 26.106 -2.750 17.329 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.733 -3.520 14.464 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.118 -3.652 15.132 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.094 -1.263 15.724 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.785 -1.091 15.298 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.898 -0.390 13.551 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.362 -1.171 12.986 1.00 0.00 H new ATOM 0 HE ARG A 18 24.421 -3.231 13.656 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.293 -4.189 11.948 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.227 -3.389 10.374 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.140 -0.650 11.410 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.265 -1.401 10.071 1.00 0.00 H new ATOM 290 N LEU A 19 27.553 -5.592 16.682 1.00 0.00 N ATOM 291 CA LEU A 19 27.538 -7.022 17.064 1.00 0.00 C ATOM 292 C LEU A 19 27.455 -7.082 18.593 1.00 0.00 C ATOM 293 O LEU A 19 26.743 -7.884 19.164 1.00 0.00 O ATOM 294 CB LEU A 19 28.834 -7.680 16.534 1.00 0.00 C ATOM 295 CG LEU A 19 29.252 -8.900 17.371 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.159 -9.973 17.327 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.540 -9.483 16.786 1.00 0.00 C ATOM 0 H LEU A 19 28.381 -5.286 16.171 1.00 0.00 H new ATOM 0 HA LEU A 19 26.689 -7.558 16.639 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.686 -7.986 15.498 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.640 -6.946 16.538 1.00 0.00 H new ATOM 0 HG LEU A 19 29.407 -8.589 18.404 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.468 -10.831 17.924 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.232 -9.565 17.730 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.999 -10.287 16.296 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.846 -10.350 17.372 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.366 -9.786 15.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.327 -8.729 16.815 1.00 0.00 H new ATOM 309 N ILE A 20 28.172 -6.218 19.257 1.00 0.00 N ATOM 310 CA ILE A 20 28.132 -6.211 20.757 1.00 0.00 C ATOM 311 C ILE A 20 26.732 -5.769 21.192 1.00 0.00 C ATOM 312 O ILE A 20 26.097 -6.397 22.016 1.00 0.00 O ATOM 313 CB ILE A 20 29.242 -5.260 21.325 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.663 -4.202 22.295 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.918 -4.535 20.168 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.787 -3.335 22.860 1.00 0.00 C ATOM 0 H ILE A 20 28.782 -5.518 18.834 1.00 0.00 H new ATOM 0 HA ILE A 20 28.333 -7.207 21.152 1.00 0.00 H new ATOM 0 HB ILE A 20 29.953 -5.876 21.876 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.939 -3.577 21.773 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.131 -4.696 23.108 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.691 -3.872 20.556 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.370 -5.264 19.496 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.178 -3.949 19.623 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.368 -2.594 23.541 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.496 -3.964 23.399 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.301 -2.827 22.043 1.00 0.00 H new ATOM 328 N ARG A 21 26.255 -4.689 20.645 1.00 0.00 N ATOM 329 CA ARG A 21 24.907 -4.204 21.026 1.00 0.00 C ATOM 330 C ARG A 21 23.913 -5.341 20.838 1.00 0.00 C ATOM 331 O ARG A 21 23.013 -5.541 21.629 1.00 0.00 O ATOM 332 CB ARG A 21 24.519 -3.021 20.145 1.00 0.00 C ATOM 333 CG ARG A 21 25.401 -1.832 20.508 1.00 0.00 C ATOM 334 CD ARG A 21 25.121 -0.677 19.556 1.00 0.00 C ATOM 335 NE ARG A 21 23.780 -0.102 19.860 1.00 0.00 N ATOM 336 CZ ARG A 21 23.643 0.790 20.804 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.465 1.290 21.061 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.681 1.179 21.494 1.00 0.00 N ATOM 0 H ARG A 21 26.742 -4.122 19.951 1.00 0.00 H new ATOM 0 HA ARG A 21 24.905 -3.880 22.067 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.643 -3.277 19.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.468 -2.770 20.290 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.208 -1.524 21.536 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.452 -2.116 20.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.890 0.089 19.659 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.155 -1.025 18.524 1.00 0.00 H new ATOM 0 HE ARG A 21 22.965 -0.407 19.328 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.653 0.984 20.525 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.356 1.987 21.798 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.601 0.786 21.296 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.572 1.876 22.231 1.00 0.00 H new ATOM 352 N ARG A 22 24.093 -6.107 19.805 1.00 0.00 N ATOM 353 CA ARG A 22 23.185 -7.257 19.570 1.00 0.00 C ATOM 354 C ARG A 22 23.503 -8.326 20.615 1.00 0.00 C ATOM 355 O ARG A 22 22.730 -9.231 20.857 1.00 0.00 O ATOM 356 CB ARG A 22 23.415 -7.821 18.169 1.00 0.00 C ATOM 357 CG ARG A 22 22.826 -6.858 17.138 1.00 0.00 C ATOM 358 CD ARG A 22 23.274 -7.276 15.740 1.00 0.00 C ATOM 359 NE ARG A 22 22.764 -8.644 15.446 1.00 0.00 N ATOM 360 CZ ARG A 22 22.853 -9.129 14.239 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.402 -10.326 13.984 1.00 0.00 N ATOM 362 NH2 ARG A 22 23.390 -8.417 13.287 1.00 0.00 N ATOM 0 H ARG A 22 24.831 -5.987 19.111 1.00 0.00 H new ATOM 0 HA ARG A 22 22.145 -6.942 19.650 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.481 -7.958 17.989 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.948 -8.802 18.077 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.738 -6.863 17.200 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.153 -5.839 17.347 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.899 -6.569 15.000 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.362 -7.260 15.675 1.00 0.00 H new ATOM 0 HE ARG A 22 22.345 -9.202 16.190 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.980 -10.881 14.728 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.471 -10.707 13.040 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.741 -7.480 13.487 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.459 -8.797 12.343 1.00 0.00 H new ATOM 376 N ARG A 23 24.650 -8.216 21.238 1.00 0.00 N ATOM 377 CA ARG A 23 25.057 -9.208 22.279 1.00 0.00 C ATOM 378 C ARG A 23 24.825 -8.614 23.673 1.00 0.00 C ATOM 379 O ARG A 23 25.501 -8.960 24.620 1.00 0.00 O ATOM 380 CB ARG A 23 26.548 -9.533 22.114 1.00 0.00 C ATOM 381 CG ARG A 23 26.904 -10.822 22.894 1.00 0.00 C ATOM 382 CD ARG A 23 26.898 -12.030 21.951 1.00 0.00 C ATOM 383 NE ARG A 23 27.299 -13.249 22.708 1.00 0.00 N ATOM 384 CZ ARG A 23 27.774 -14.287 22.074 1.00 0.00 C ATOM 385 NH1 ARG A 23 28.129 -15.352 22.740 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.895 -14.259 20.775 1.00 0.00 N ATOM 0 H ARG A 23 25.328 -7.473 21.067 1.00 0.00 H new ATOM 0 HA ARG A 23 24.465 -10.116 22.165 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.785 -9.661 21.058 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.151 -8.701 22.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.886 -10.717 23.356 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.187 -10.977 23.700 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.905 -12.165 21.521 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.584 -11.861 21.121 1.00 0.00 H new ATOM 0 HE ARG A 23 27.202 -13.273 23.723 1.00 0.00 H new ATOM 0 HH11 ARG A 23 28.035 -15.373 23.755 1.00 0.00 H new ATOM 0 HH12 ARG A 23 28.500 -16.163 22.245 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.619 -13.426 20.255 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.266 -15.070 20.280 1.00 0.00 H new