USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 14 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.18) USER MOD Single : A 15 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.16) USER MOD Single : A 17 THR OG1 : rot 99:sc= 1.22 USER MOD Single : A 18 SER OG : rot -64:sc= -0.862! USER MOD Single : A 23 CYS SG : rot -170:sc= -0.686 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.588 -31.205 11.127 1.00 0.00 N ATOM 176 CA LEU A 12 22.210 -30.555 9.844 1.00 0.00 C ATOM 177 C LEU A 12 20.879 -31.148 9.370 1.00 0.00 C ATOM 178 O LEU A 12 19.930 -30.434 9.114 1.00 0.00 O ATOM 179 CB LEU A 12 23.316 -30.799 8.798 1.00 0.00 C ATOM 180 CG LEU A 12 24.365 -29.665 8.839 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.798 -28.375 8.211 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.789 -29.392 10.295 1.00 0.00 C ATOM 0 HA LEU A 12 22.097 -29.480 9.981 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.800 -31.756 8.990 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.876 -30.858 7.803 1.00 0.00 H new ATOM 0 HG LEU A 12 25.235 -29.980 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.552 -27.589 8.250 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.525 -28.565 7.173 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.915 -28.058 8.766 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.528 -28.591 10.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.917 -29.095 10.878 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.222 -30.296 10.724 1.00 0.00 H new ATOM 194 N ILE A 13 20.795 -32.445 9.268 1.00 0.00 N ATOM 195 CA ILE A 13 19.515 -33.064 8.831 1.00 0.00 C ATOM 196 C ILE A 13 18.407 -32.579 9.765 1.00 0.00 C ATOM 197 O ILE A 13 17.381 -32.095 9.332 1.00 0.00 O ATOM 198 CB ILE A 13 19.627 -34.588 8.907 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.642 -35.075 7.870 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.264 -35.218 8.617 1.00 0.00 C ATOM 201 CD1 ILE A 13 21.011 -36.531 8.158 1.00 0.00 C ATOM 0 H ILE A 13 21.552 -33.099 9.467 1.00 0.00 H new ATOM 0 HA ILE A 13 19.290 -32.781 7.803 1.00 0.00 H new ATOM 0 HB ILE A 13 19.955 -34.878 9.905 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.224 -34.987 6.867 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.535 -34.450 7.899 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.346 -36.304 8.672 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.539 -34.871 9.353 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.934 -34.929 7.619 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.734 -36.876 7.419 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.447 -36.606 9.154 1.00 0.00 H new ATOM 0 HD13 ILE A 13 20.115 -37.150 8.107 1.00 0.00 H new ATOM 213 N GLN A 14 18.617 -32.698 11.048 1.00 0.00 N ATOM 214 CA GLN A 14 17.592 -32.237 12.019 1.00 0.00 C ATOM 215 C GLN A 14 17.363 -30.733 11.832 1.00 0.00 C ATOM 216 O GLN A 14 16.242 -30.270 11.757 1.00 0.00 O ATOM 217 CB GLN A 14 18.089 -32.512 13.438 1.00 0.00 C ATOM 218 CG GLN A 14 18.013 -34.014 13.722 1.00 0.00 C ATOM 219 CD GLN A 14 16.549 -34.431 13.876 1.00 0.00 C ATOM 220 OE1 GLN A 14 16.054 -35.242 13.119 1.00 0.00 O ATOM 221 NE2 GLN A 14 15.831 -33.907 14.832 1.00 0.00 N ATOM 0 H GLN A 14 19.459 -33.097 11.464 1.00 0.00 H new ATOM 0 HA GLN A 14 16.655 -32.768 11.854 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.115 -32.161 13.550 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.484 -31.963 14.160 1.00 0.00 H new ATOM 0 HG2 GLN A 14 18.478 -34.572 12.909 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.567 -34.252 14.630 1.00 0.00 H new ATOM 0 HE21 GLN A 14 16.247 -33.226 15.467 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.854 -34.179 14.944 1.00 0.00 H new ATOM 230 N GLN A 15 18.420 -29.969 11.749 1.00 0.00 N ATOM 231 CA GLN A 15 18.266 -28.496 11.560 1.00 0.00 C ATOM 232 C GLN A 15 17.564 -28.230 10.226 1.00 0.00 C ATOM 233 O GLN A 15 16.500 -27.646 10.183 1.00 0.00 O ATOM 234 CB GLN A 15 19.646 -27.830 11.554 1.00 0.00 C ATOM 235 CG GLN A 15 20.178 -27.732 12.986 1.00 0.00 C ATOM 236 CD GLN A 15 19.434 -26.624 13.735 1.00 0.00 C ATOM 237 OE1 GLN A 15 18.690 -26.892 14.657 1.00 0.00 O ATOM 238 NE2 GLN A 15 19.605 -25.381 13.375 1.00 0.00 N ATOM 0 H GLN A 15 19.383 -30.301 11.804 1.00 0.00 H new ATOM 0 HA GLN A 15 17.672 -28.084 12.376 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.336 -28.407 10.938 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.579 -26.836 11.112 1.00 0.00 H new ATOM 0 HG2 GLN A 15 20.046 -28.684 13.500 1.00 0.00 H new ATOM 0 HG3 GLN A 15 21.248 -27.522 12.974 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.230 -25.156 12.601 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.114 -24.635 13.868 1.00 0.00 H new ATOM 247 N ALA A 16 18.143 -28.660 9.137 1.00 0.00 N ATOM 248 CA ALA A 16 17.491 -28.430 7.817 1.00 0.00 C ATOM 249 C ALA A 16 16.076 -29.000 7.858 1.00 0.00 C ATOM 250 O ALA A 16 15.168 -28.480 7.242 1.00 0.00 O ATOM 251 CB ALA A 16 18.287 -29.123 6.716 1.00 0.00 C ATOM 0 H ALA A 16 19.033 -29.157 9.105 1.00 0.00 H new ATOM 0 HA ALA A 16 17.456 -27.361 7.609 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.804 -28.950 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.300 -28.721 6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.327 -30.194 6.915 1.00 0.00 H new ATOM 257 N THR A 17 15.877 -30.052 8.601 1.00 0.00 N ATOM 258 CA THR A 17 14.513 -30.635 8.704 1.00 0.00 C ATOM 259 C THR A 17 13.674 -29.691 9.560 1.00 0.00 C ATOM 260 O THR A 17 12.590 -29.294 9.190 1.00 0.00 O ATOM 261 CB THR A 17 14.583 -32.016 9.369 1.00 0.00 C ATOM 262 OG1 THR A 17 15.126 -32.953 8.450 1.00 0.00 O ATOM 263 CG2 THR A 17 13.181 -32.468 9.791 1.00 0.00 C ATOM 0 H THR A 17 16.598 -30.532 9.140 1.00 0.00 H new ATOM 0 HA THR A 17 14.071 -30.753 7.715 1.00 0.00 H new ATOM 0 HB THR A 17 15.218 -31.956 10.253 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.077 -33.087 8.643 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.241 -33.449 10.262 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.765 -31.751 10.499 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.538 -32.526 8.913 1.00 0.00 H new ATOM 271 N SER A 18 14.181 -29.335 10.708 1.00 0.00 N ATOM 272 CA SER A 18 13.437 -28.415 11.610 1.00 0.00 C ATOM 273 C SER A 18 12.831 -27.265 10.793 1.00 0.00 C ATOM 274 O SER A 18 11.635 -27.213 10.586 1.00 0.00 O ATOM 275 CB SER A 18 14.401 -27.861 12.660 1.00 0.00 C ATOM 276 OG SER A 18 15.238 -26.881 12.061 1.00 0.00 O ATOM 0 H SER A 18 15.086 -29.645 11.061 1.00 0.00 H new ATOM 0 HA SER A 18 12.630 -28.955 12.105 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.843 -27.422 13.487 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.006 -28.667 13.076 1.00 0.00 H new ATOM 0 HG SER A 18 15.799 -27.303 11.377 1.00 0.00 H new ATOM 282 N ILE A 19 13.639 -26.347 10.328 1.00 0.00 N ATOM 283 CA ILE A 19 13.136 -25.191 9.525 1.00 0.00 C ATOM 284 C ILE A 19 11.960 -25.587 8.612 1.00 0.00 C ATOM 285 O ILE A 19 10.949 -24.917 8.580 1.00 0.00 O ATOM 286 CB ILE A 19 14.333 -24.671 8.682 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.174 -23.697 9.519 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.859 -23.939 7.418 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.745 -24.412 10.745 1.00 0.00 C ATOM 0 H ILE A 19 14.648 -26.350 10.474 1.00 0.00 H new ATOM 0 HA ILE A 19 12.754 -24.417 10.190 1.00 0.00 H new ATOM 0 HB ILE A 19 14.925 -25.537 8.387 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.985 -23.293 8.914 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.560 -22.853 9.834 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.724 -23.590 6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.274 -24.621 6.800 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.242 -23.086 7.701 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.340 -23.711 11.331 1.00 0.00 H new ATOM 0 HD12 ILE A 19 14.928 -24.794 11.357 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.375 -25.241 10.422 1.00 0.00 H new ATOM 301 N GLU A 20 12.087 -26.638 7.854 1.00 0.00 N ATOM 302 CA GLU A 20 10.978 -27.023 6.928 1.00 0.00 C ATOM 303 C GLU A 20 9.617 -26.953 7.633 1.00 0.00 C ATOM 304 O GLU A 20 8.714 -26.281 7.177 1.00 0.00 O ATOM 305 CB GLU A 20 11.210 -28.444 6.406 1.00 0.00 C ATOM 306 CG GLU A 20 12.467 -28.471 5.532 1.00 0.00 C ATOM 307 CD GLU A 20 12.158 -27.854 4.166 1.00 0.00 C ATOM 308 OE1 GLU A 20 11.398 -28.456 3.425 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.687 -26.792 3.885 1.00 0.00 O ATOM 0 H GLU A 20 12.905 -27.247 7.832 1.00 0.00 H new ATOM 0 HA GLU A 20 10.971 -26.319 6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.321 -29.136 7.241 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.347 -28.776 5.829 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.271 -27.919 6.018 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.814 -29.497 5.408 1.00 0.00 H new ATOM 316 N ARG A 21 9.446 -27.653 8.721 1.00 0.00 N ATOM 317 CA ARG A 21 8.129 -27.635 9.421 1.00 0.00 C ATOM 318 C ARG A 21 8.062 -26.478 10.426 1.00 0.00 C ATOM 319 O ARG A 21 6.995 -26.081 10.851 1.00 0.00 O ATOM 320 CB ARG A 21 7.935 -28.961 10.163 1.00 0.00 C ATOM 321 CG ARG A 21 7.630 -30.074 9.153 1.00 0.00 C ATOM 322 CD ARG A 21 8.815 -30.253 8.195 1.00 0.00 C ATOM 323 NE ARG A 21 8.784 -31.627 7.619 1.00 0.00 N ATOM 324 CZ ARG A 21 7.896 -31.940 6.714 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.268 -31.001 6.058 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.635 -33.194 6.464 1.00 0.00 N ATOM 0 H ARG A 21 10.161 -28.237 9.156 1.00 0.00 H new ATOM 0 HA ARG A 21 7.341 -27.499 8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.833 -29.207 10.731 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.119 -28.872 10.880 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.432 -31.008 9.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.730 -29.828 8.589 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.767 -29.512 7.398 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.753 -30.090 8.725 1.00 0.00 H new ATOM 0 HE ARG A 21 9.458 -32.325 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.471 -30.020 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.575 -31.248 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.124 -33.929 6.975 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.942 -33.440 5.757 1.00 0.00 H new ATOM 340 N LEU A 22 9.184 -25.941 10.821 1.00 0.00 N ATOM 341 CA LEU A 22 9.171 -24.821 11.811 1.00 0.00 C ATOM 342 C LEU A 22 8.984 -23.471 11.094 1.00 0.00 C ATOM 343 O LEU A 22 8.385 -22.563 11.627 1.00 0.00 O ATOM 344 CB LEU A 22 10.507 -24.824 12.584 1.00 0.00 C ATOM 345 CG LEU A 22 10.416 -25.739 13.823 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.040 -27.162 13.394 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.774 -25.762 14.563 1.00 0.00 C ATOM 0 H LEU A 22 10.110 -26.228 10.503 1.00 0.00 H new ATOM 0 HA LEU A 22 8.340 -24.959 12.503 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.310 -25.166 11.931 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.757 -23.809 12.893 1.00 0.00 H new ATOM 0 HG LEU A 22 9.649 -25.351 14.493 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.978 -27.803 14.274 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.075 -27.146 12.887 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.800 -27.550 12.716 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.701 -26.410 15.436 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.547 -26.140 13.894 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.032 -24.752 14.881 1.00 0.00 H new ATOM 359 N CYS A 23 9.507 -23.328 9.904 1.00 0.00 N ATOM 360 CA CYS A 23 9.379 -22.025 9.175 1.00 0.00 C ATOM 361 C CYS A 23 8.130 -22.009 8.285 1.00 0.00 C ATOM 362 O CYS A 23 7.764 -20.983 7.746 1.00 0.00 O ATOM 363 CB CYS A 23 10.620 -21.817 8.307 1.00 0.00 C ATOM 364 SG CYS A 23 12.019 -21.321 9.347 1.00 0.00 S ATOM 0 H CYS A 23 10.018 -24.055 9.403 1.00 0.00 H new ATOM 0 HA CYS A 23 9.287 -21.224 9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.860 -22.736 7.773 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.425 -21.053 7.555 1.00 0.00 H new ATOM 0 HG CYS A 23 13.008 -20.944 8.593 1.00 0.00 H new