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= -0.318 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -5.93! C(o=-5.9!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 37.025 2.717 11.810 1.00 0.00 N ATOM 150 CA PHE A 10 35.814 3.158 12.548 1.00 0.00 C ATOM 151 C PHE A 10 34.560 2.854 11.723 1.00 0.00 C ATOM 152 O PHE A 10 33.496 2.613 12.257 1.00 0.00 O ATOM 153 CB PHE A 10 35.923 4.663 12.779 1.00 0.00 C ATOM 154 CG PHE A 10 34.893 5.094 13.794 1.00 0.00 C ATOM 155 CD1 PHE A 10 35.005 4.667 15.121 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.831 5.920 13.408 1.00 0.00 C ATOM 157 CE1 PHE A 10 34.052 5.067 16.067 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.878 6.320 14.353 1.00 0.00 C ATOM 159 CZ PHE A 10 32.989 5.894 15.683 1.00 0.00 C ATOM 0 HA PHE A 10 35.741 2.631 13.499 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.923 4.916 13.131 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.770 5.197 11.841 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.825 4.030 15.416 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.747 6.248 12.383 1.00 0.00 H new ATOM 0 HE1 PHE A 10 34.137 4.738 17.092 1.00 0.00 H new ATOM 0 HE2 PHE A 10 32.058 6.957 14.057 1.00 0.00 H new ATOM 0 HZ PHE A 10 32.255 6.203 16.412 1.00 0.00 H new ATOM 169 N SER A 11 34.680 2.858 10.423 1.00 0.00 N ATOM 170 CA SER A 11 33.498 2.562 9.565 1.00 0.00 C ATOM 171 C SER A 11 32.990 1.156 9.887 1.00 0.00 C ATOM 172 O SER A 11 31.814 0.947 10.111 1.00 0.00 O ATOM 173 CB SER A 11 33.901 2.637 8.091 1.00 0.00 C ATOM 174 OG SER A 11 34.851 1.618 7.812 1.00 0.00 O ATOM 0 H SER A 11 35.545 3.053 9.919 1.00 0.00 H new ATOM 0 HA SER A 11 32.711 3.292 9.757 1.00 0.00 H new ATOM 0 HB2 SER A 11 33.024 2.516 7.456 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.324 3.616 7.867 1.00 0.00 H new ATOM 0 HG SER A 11 35.110 1.662 6.868 1.00 0.00 H new ATOM 180 N ALA A 12 33.871 0.193 9.931 1.00 0.00 N ATOM 181 CA ALA A 12 33.442 -1.194 10.262 1.00 0.00 C ATOM 182 C ALA A 12 33.408 -1.324 11.773 1.00 0.00 C ATOM 183 O ALA A 12 32.613 -2.054 12.328 1.00 0.00 O ATOM 184 CB ALA A 12 34.432 -2.208 9.697 1.00 0.00 C ATOM 0 H ALA A 12 34.869 0.308 9.752 1.00 0.00 H new ATOM 0 HA ALA A 12 32.461 -1.388 9.829 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.103 -3.216 9.948 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.483 -2.102 8.613 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.419 -2.031 10.125 1.00 0.00 H new ATOM 190 N GLY A 13 34.256 -0.600 12.451 1.00 0.00 N ATOM 191 CA GLY A 13 34.254 -0.664 13.934 1.00 0.00 C ATOM 192 C GLY A 13 32.822 -0.460 14.409 1.00 0.00 C ATOM 193 O GLY A 13 32.334 -1.161 15.268 1.00 0.00 O ATOM 0 H GLY A 13 34.946 0.030 12.042 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.636 -1.626 14.275 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.907 0.103 14.350 1.00 0.00 H new ATOM 197 N LYS A 14 32.140 0.485 13.818 1.00 0.00 N ATOM 198 CA LYS A 14 30.720 0.737 14.199 1.00 0.00 C ATOM 199 C LYS A 14 29.929 -0.560 14.021 1.00 0.00 C ATOM 200 O LYS A 14 29.205 -0.988 14.897 1.00 0.00 O ATOM 201 CB LYS A 14 30.133 1.820 13.291 1.00 0.00 C ATOM 202 CG LYS A 14 30.653 3.192 13.727 1.00 0.00 C ATOM 203 CD LYS A 14 30.426 4.208 12.606 1.00 0.00 C ATOM 204 CE LYS A 14 28.950 4.206 12.200 1.00 0.00 C ATOM 205 NZ LYS A 14 28.654 5.426 11.397 1.00 0.00 N ATOM 0 H LYS A 14 32.506 1.094 13.086 1.00 0.00 H new ATOM 0 HA LYS A 14 30.665 1.069 15.236 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.408 1.628 12.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.044 1.800 13.341 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.141 3.515 14.633 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.715 3.130 13.966 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.720 5.203 12.939 1.00 0.00 H new ATOM 0 HD3 LYS A 14 31.050 3.962 11.747 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.723 3.312 11.620 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.318 4.179 13.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.651 5.425 11.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.856 6.273 11.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 29.248 5.432 10.543 1.00 0.00 H new ATOM 219 N ALA A 15 30.081 -1.191 12.888 1.00 0.00 N ATOM 220 CA ALA A 15 29.361 -2.471 12.628 1.00 0.00 C ATOM 221 C ALA A 15 29.745 -3.488 13.686 1.00 0.00 C ATOM 222 O ALA A 15 28.929 -4.263 14.147 1.00 0.00 O ATOM 223 CB ALA A 15 29.778 -3.025 11.275 1.00 0.00 C ATOM 0 H ALA A 15 30.678 -0.872 12.125 1.00 0.00 H new ATOM 0 HA ALA A 15 28.287 -2.283 12.647 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.251 -3.960 11.087 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.530 -2.305 10.495 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.853 -3.207 11.272 1.00 0.00 H new ATOM 229 N ILE A 16 30.985 -3.502 14.083 1.00 0.00 N ATOM 230 CA ILE A 16 31.390 -4.484 15.115 1.00 0.00 C ATOM 231 C ILE A 16 30.872 -3.956 16.446 1.00 0.00 C ATOM 232 O ILE A 16 30.539 -4.704 17.348 1.00 0.00 O ATOM 233 CB ILE A 16 32.930 -4.613 15.134 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.382 -5.641 14.090 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.421 -5.068 16.518 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.104 -5.118 12.680 1.00 0.00 C ATOM 0 H ILE A 16 31.723 -2.885 13.742 1.00 0.00 H new ATOM 0 HA ILE A 16 30.981 -5.474 14.912 1.00 0.00 H new ATOM 0 HB ILE A 16 33.353 -3.635 14.905 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.446 -5.845 14.207 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.858 -6.584 14.246 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.508 -5.152 16.509 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.120 -4.338 17.269 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.984 -6.037 16.759 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.429 -5.857 11.947 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.036 -4.937 12.563 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.649 -4.187 12.523 1.00 0.00 H new ATOM 248 N HIS A 17 30.771 -2.666 16.557 1.00 0.00 N ATOM 249 CA HIS A 17 30.242 -2.081 17.815 1.00 0.00 C ATOM 250 C HIS A 17 28.743 -2.390 17.880 1.00 0.00 C ATOM 251 O HIS A 17 28.094 -2.166 18.881 1.00 0.00 O ATOM 252 CB HIS A 17 30.517 -0.558 17.850 1.00 0.00 C ATOM 253 CG HIS A 17 29.233 0.232 17.792 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.699 0.702 16.601 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.362 0.615 18.774 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.554 1.340 16.896 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.304 1.316 18.206 1.00 0.00 N ATOM 0 H HIS A 17 31.030 -1.993 15.835 1.00 0.00 H new ATOM 0 HA HIS A 17 30.737 -2.513 18.685 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.061 -0.305 18.760 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.155 -0.282 17.010 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.478 0.406 19.827 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.916 1.813 16.164 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.505 1.726 18.689 1.00 0.00 H new ATOM 266 N ARG A 18 28.198 -2.920 16.823 1.00 0.00 N ATOM 267 CA ARG A 18 26.750 -3.276 16.824 1.00 0.00 C ATOM 268 C ARG A 18 26.628 -4.743 17.207 1.00 0.00 C ATOM 269 O ARG A 18 25.679 -5.158 17.842 1.00 0.00 O ATOM 270 CB ARG A 18 26.148 -3.034 15.444 1.00 0.00 C ATOM 271 CG ARG A 18 25.965 -1.529 15.249 1.00 0.00 C ATOM 272 CD ARG A 18 25.460 -1.237 13.832 1.00 0.00 C ATOM 273 NE ARG A 18 24.523 -2.312 13.405 1.00 0.00 N ATOM 274 CZ ARG A 18 23.664 -2.090 12.448 1.00 0.00 C ATOM 275 NH1 ARG A 18 22.844 -3.033 12.073 1.00 0.00 N ATOM 276 NH2 ARG A 18 23.624 -0.922 11.866 1.00 0.00 N ATOM 0 H ARG A 18 28.693 -3.123 15.955 1.00 0.00 H new ATOM 0 HA ARG A 18 26.208 -2.656 17.538 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.800 -3.439 14.670 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.190 -3.546 15.354 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.257 -1.143 15.982 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.911 -1.015 15.419 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.957 -0.270 13.806 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.300 -1.177 13.141 1.00 0.00 H new ATOM 0 HE ARG A 18 24.552 -3.224 13.861 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.874 -3.945 12.528 1.00 0.00 H new ATOM 0 HH12 ARG A 18 22.173 -2.858 11.325 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.264 -0.184 12.159 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.953 -0.748 11.118 1.00 0.00 H new ATOM 290 N LEU A 19 27.606 -5.522 16.854 1.00 0.00 N ATOM 291 CA LEU A 19 27.574 -6.956 17.229 1.00 0.00 C ATOM 292 C LEU A 19 27.517 -7.024 18.758 1.00 0.00 C ATOM 293 O LEU A 19 26.811 -7.826 19.335 1.00 0.00 O ATOM 294 CB LEU A 19 28.849 -7.633 16.670 1.00 0.00 C ATOM 295 CG LEU A 19 29.290 -8.844 17.514 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.200 -9.920 17.511 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.565 -9.433 16.905 1.00 0.00 C ATOM 0 H LEU A 19 28.425 -5.228 16.322 1.00 0.00 H new ATOM 0 HA LEU A 19 26.709 -7.476 16.818 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.666 -7.955 15.645 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.659 -6.904 16.635 1.00 0.00 H new ATOM 0 HG LEU A 19 29.468 -8.518 18.539 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.526 -10.770 18.111 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.282 -9.509 17.931 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.015 -10.248 16.488 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.887 -10.291 17.495 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.366 -9.750 15.881 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.351 -8.678 16.905 1.00 0.00 H new ATOM 309 N ILE A 20 28.250 -6.169 19.415 1.00 0.00 N ATOM 310 CA ILE A 20 28.235 -6.168 20.912 1.00 0.00 C ATOM 311 C ILE A 20 26.848 -5.714 21.370 1.00 0.00 C ATOM 312 O ILE A 20 26.217 -6.341 22.198 1.00 0.00 O ATOM 313 CB ILE A 20 29.361 -5.231 21.464 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.810 -4.173 22.451 1.00 0.00 C ATOM 315 CG2 ILE A 20 30.012 -4.507 20.296 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.955 -3.328 23.008 1.00 0.00 C ATOM 0 H ILE A 20 28.858 -5.472 18.986 1.00 0.00 H new ATOM 0 HA ILE A 20 28.433 -7.167 21.300 1.00 0.00 H new ATOM 0 HB ILE A 20 30.078 -5.853 22.000 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.088 -3.533 21.944 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.281 -4.666 23.267 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.799 -3.851 20.668 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.442 -5.237 19.610 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.262 -3.914 19.772 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.557 -2.587 23.701 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.661 -3.972 23.532 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.465 -2.821 22.189 1.00 0.00 H new ATOM 328 N ARG A 21 26.372 -4.626 20.833 1.00 0.00 N ATOM 329 CA ARG A 21 25.032 -4.130 21.236 1.00 0.00 C ATOM 330 C ARG A 21 24.033 -5.268 21.087 1.00 0.00 C ATOM 331 O ARG A 21 23.185 -5.483 21.929 1.00 0.00 O ATOM 332 CB ARG A 21 24.629 -2.955 20.347 1.00 0.00 C ATOM 333 CG ARG A 21 25.503 -1.751 20.698 1.00 0.00 C ATOM 334 CD ARG A 21 25.218 -0.607 19.731 1.00 0.00 C ATOM 335 NE ARG A 21 23.896 0.007 20.056 1.00 0.00 N ATOM 336 CZ ARG A 21 23.809 0.979 20.927 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.648 1.514 21.190 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.877 1.412 21.538 1.00 0.00 N ATOM 0 H ARG A 21 26.854 -4.061 20.134 1.00 0.00 H new ATOM 0 HA ARG A 21 25.051 -3.790 22.271 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.752 -3.217 19.296 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.576 -2.713 20.495 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.305 -1.432 21.721 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.556 -2.028 20.648 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.005 0.144 19.798 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.216 -0.976 18.705 1.00 0.00 H new ATOM 0 HE ARG A 21 23.053 -0.335 19.594 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.811 1.174 20.717 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.578 2.272 21.869 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.785 0.992 21.337 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.804 2.170 22.216 1.00 0.00 H new ATOM 352 N ARG A 22 24.150 -6.015 20.030 1.00 0.00 N ATOM 353 CA ARG A 22 23.230 -7.163 19.835 1.00 0.00 C ATOM 354 C ARG A 22 23.582 -8.238 20.864 1.00 0.00 C ATOM 355 O ARG A 22 22.804 -9.127 21.146 1.00 0.00 O ATOM 356 CB ARG A 22 23.405 -7.724 18.426 1.00 0.00 C ATOM 357 CG ARG A 22 22.754 -6.775 17.419 1.00 0.00 C ATOM 358 CD ARG A 22 23.213 -7.133 16.007 1.00 0.00 C ATOM 359 NE ARG A 22 24.602 -6.641 15.797 1.00 0.00 N ATOM 360 CZ ARG A 22 25.065 -6.503 14.584 1.00 0.00 C ATOM 361 NH1 ARG A 22 26.283 -6.076 14.394 1.00 0.00 N ATOM 362 NH2 ARG A 22 24.307 -6.790 13.562 1.00 0.00 N ATOM 0 H ARG A 22 24.842 -5.880 19.293 1.00 0.00 H new ATOM 0 HA ARG A 22 22.195 -6.845 19.962 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.464 -7.843 18.199 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.951 -8.713 18.357 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.668 -6.844 17.488 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.023 -5.744 17.649 1.00 0.00 H new ATOM 0 HD2 ARG A 22 23.173 -8.213 15.863 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.543 -6.688 15.271 1.00 0.00 H new ATOM 0 HE ARG A 22 25.190 -6.412 16.598 1.00 0.00 H new ATOM 0 HH11 ARG A 22 26.875 -5.850 15.193 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.644 -5.969 13.446 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.354 -7.122 13.711 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.667 -6.683 12.614 1.00 0.00 H new ATOM 376 N ARG A 23 24.759 -8.149 21.430 1.00 0.00 N ATOM 377 CA ARG A 23 25.194 -9.147 22.452 1.00 0.00 C ATOM 378 C ARG A 23 25.040 -8.541 23.848 1.00 0.00 C ATOM 379 O ARG A 23 25.780 -8.866 24.754 1.00 0.00 O ATOM 380 CB ARG A 23 26.671 -9.503 22.227 1.00 0.00 C ATOM 381 CG ARG A 23 27.016 -10.821 22.960 1.00 0.00 C ATOM 382 CD ARG A 23 26.846 -12.009 22.009 1.00 0.00 C ATOM 383 NE ARG A 23 26.868 -13.277 22.791 1.00 0.00 N ATOM 384 CZ ARG A 23 27.022 -14.418 22.178 1.00 0.00 C ATOM 385 NH1 ARG A 23 27.040 -15.530 22.864 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.160 -14.449 20.881 1.00 0.00 N ATOM 0 H ARG A 23 25.443 -7.420 21.225 1.00 0.00 H new ATOM 0 HA ARG A 23 24.581 -10.044 22.364 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.870 -9.608 21.160 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.307 -8.697 22.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 28.041 -10.784 23.329 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.369 -10.944 23.828 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.906 -11.921 21.464 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.645 -12.012 21.267 1.00 0.00 H new ATOM 0 HE ARG A 23 26.763 -13.253 23.805 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.934 -15.505 23.878 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.160 -16.423 22.385 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.148 -13.581 20.346 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.280 -15.342 20.402 1.00 0.00 H new