USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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 11 HIS : no HD1:sc= -8.03! C(o=-8!,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.48! USER MOD Single : A 17 HIS : no HD1:sc= -4.06! C(o=-4.1!,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 91:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.513 1.219 6.409 1.00 0.00 N ATOM 190 CA HIS A 11 -2.142 0.131 7.216 1.00 0.00 C ATOM 191 C HIS A 11 -2.669 -0.984 6.306 1.00 0.00 C ATOM 192 O HIS A 11 -1.948 -1.902 5.965 1.00 0.00 O ATOM 193 CB HIS A 11 -3.277 0.797 8.012 1.00 0.00 C ATOM 194 CG HIS A 11 -3.981 1.798 7.144 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.889 2.720 7.640 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.915 2.018 5.800 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.332 3.447 6.597 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.768 3.060 5.448 1.00 0.00 N ATOM 0 HA HIS A 11 -1.424 -0.341 7.886 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.982 0.042 8.360 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.874 1.288 8.898 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.293 1.466 5.111 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.055 4.245 6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.928 3.444 4.517 1.00 0.00 H new ATOM 206 N VAL A 12 -3.912 -0.934 5.910 1.00 0.00 N ATOM 207 CA VAL A 12 -4.434 -2.016 5.034 1.00 0.00 C ATOM 208 C VAL A 12 -3.457 -2.297 3.898 1.00 0.00 C ATOM 209 O VAL A 12 -3.460 -3.371 3.329 1.00 0.00 O ATOM 210 CB VAL A 12 -5.772 -1.528 4.493 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.848 -1.819 5.532 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.715 -0.024 4.211 1.00 0.00 C ATOM 0 H VAL A 12 -4.579 -0.201 6.152 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.557 -2.948 5.586 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.001 -2.043 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.814 -1.476 5.161 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.892 -2.892 5.720 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.609 -1.298 6.459 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.678 0.311 3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.488 0.511 5.133 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.938 0.179 3.474 1.00 0.00 H new ATOM 222 N GLY A 13 -2.603 -1.360 3.572 1.00 0.00 N ATOM 223 CA GLY A 13 -1.611 -1.624 2.489 1.00 0.00 C ATOM 224 C GLY A 13 -1.037 -3.015 2.740 1.00 0.00 C ATOM 225 O GLY A 13 -0.853 -3.810 1.837 1.00 0.00 O ATOM 0 H GLY A 13 -2.550 -0.437 4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.087 -1.574 1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.821 -0.873 2.498 1.00 0.00 H new ATOM 229 N LYS A 14 -0.810 -3.325 3.989 1.00 0.00 N ATOM 230 CA LYS A 14 -0.309 -4.673 4.347 1.00 0.00 C ATOM 231 C LYS A 14 -1.497 -5.635 4.362 1.00 0.00 C ATOM 232 O LYS A 14 -1.380 -6.791 4.009 1.00 0.00 O ATOM 233 CB LYS A 14 0.288 -4.522 5.747 1.00 0.00 C ATOM 234 CG LYS A 14 1.609 -3.757 5.657 1.00 0.00 C ATOM 235 CD LYS A 14 1.329 -2.253 5.623 1.00 0.00 C ATOM 236 CE LYS A 14 2.410 -1.515 6.415 1.00 0.00 C ATOM 237 NZ LYS A 14 1.808 -1.276 7.756 1.00 0.00 N ATOM 0 H LYS A 14 -0.953 -2.694 4.778 1.00 0.00 H new ATOM 0 HA LYS A 14 0.432 -5.061 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.409 -3.991 6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.453 -5.503 6.192 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.241 -4.000 6.511 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.154 -4.056 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.312 -1.899 4.592 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.347 -2.045 6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.320 -2.111 6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.683 -0.577 5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.490 -0.773 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.948 -0.701 7.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.565 -2.187 8.195 1.00 0.00 H new ATOM 251 N THR A 15 -2.653 -5.154 4.753 1.00 0.00 N ATOM 252 CA THR A 15 -3.854 -6.038 4.768 1.00 0.00 C ATOM 253 C THR A 15 -4.004 -6.708 3.402 1.00 0.00 C ATOM 254 O THR A 15 -3.753 -7.887 3.247 1.00 0.00 O ATOM 255 CB THR A 15 -5.050 -5.130 5.044 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.056 -4.762 6.416 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.335 -5.887 4.710 1.00 0.00 C ATOM 0 H THR A 15 -2.813 -4.194 5.060 1.00 0.00 H new ATOM 0 HA THR A 15 -3.774 -6.820 5.523 1.00 0.00 H new ATOM 0 HB THR A 15 -4.983 -4.231 4.431 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.979 -4.614 6.711 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.195 -5.247 4.904 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.326 -6.174 3.658 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.402 -6.782 5.329 1.00 0.00 H new ATOM 265 N ILE A 16 -4.403 -5.960 2.406 1.00 0.00 N ATOM 266 CA ILE A 16 -4.556 -6.552 1.050 1.00 0.00 C ATOM 267 C ILE A 16 -3.352 -7.444 0.750 1.00 0.00 C ATOM 268 O ILE A 16 -3.479 -8.499 0.164 1.00 0.00 O ATOM 269 CB ILE A 16 -4.612 -5.363 0.088 1.00 0.00 C ATOM 270 CG1 ILE A 16 -3.539 -4.336 0.462 1.00 0.00 C ATOM 271 CG2 ILE A 16 -5.991 -4.707 0.170 1.00 0.00 C ATOM 272 CD1 ILE A 16 -2.518 -4.229 -0.672 1.00 0.00 C ATOM 0 H ILE A 16 -4.628 -4.968 2.476 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.449 -7.170 0.959 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.432 -5.717 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.998 -3.365 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.043 -4.633 1.386 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.032 -3.860 -0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.756 -5.433 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.169 -4.360 1.188 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.754 -3.498 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.050 -5.200 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.021 -3.912 -1.586 1.00 0.00 H new ATOM 284 N HIS A 17 -2.184 -7.038 1.173 1.00 0.00 N ATOM 285 CA HIS A 17 -0.980 -7.879 0.935 1.00 0.00 C ATOM 286 C HIS A 17 -1.110 -9.166 1.743 1.00 0.00 C ATOM 287 O HIS A 17 -0.742 -10.235 1.296 1.00 0.00 O ATOM 288 CB HIS A 17 0.200 -7.045 1.433 1.00 0.00 C ATOM 289 CG HIS A 17 1.448 -7.888 1.436 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.642 -7.438 0.894 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.704 -9.152 1.913 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.554 -8.414 1.056 1.00 0.00 C ATOM 293 NE2 HIS A 17 3.035 -9.481 1.670 1.00 0.00 N ATOM 0 H HIS A 17 -2.014 -6.164 1.671 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.854 -8.154 -0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.339 -6.174 0.793 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.002 -6.673 2.437 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.983 -9.791 2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.581 -8.343 0.729 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.512 -10.350 1.909 1.00 0.00 H new ATOM 301 N ARG A 18 -1.642 -9.076 2.931 1.00 0.00 N ATOM 302 CA ARG A 18 -1.800 -10.299 3.759 1.00 0.00 C ATOM 303 C ARG A 18 -2.969 -11.121 3.226 1.00 0.00 C ATOM 304 O ARG A 18 -3.037 -12.321 3.408 1.00 0.00 O ATOM 305 CB ARG A 18 -2.099 -9.796 5.169 1.00 0.00 C ATOM 306 CG ARG A 18 -2.279 -10.993 6.101 1.00 0.00 C ATOM 307 CD ARG A 18 -3.672 -11.595 5.896 1.00 0.00 C ATOM 308 NE ARG A 18 -4.264 -11.667 7.261 1.00 0.00 N ATOM 309 CZ ARG A 18 -5.370 -11.030 7.525 1.00 0.00 C ATOM 310 NH1 ARG A 18 -6.494 -11.422 6.989 1.00 0.00 N ATOM 311 NH2 ARG A 18 -5.354 -10.000 8.327 1.00 0.00 N ATOM 0 H ARG A 18 -1.972 -8.212 3.360 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.914 -10.934 3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.285 -9.164 5.523 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.000 -9.183 5.166 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.514 -11.743 5.899 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.155 -10.682 7.138 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.277 -10.974 5.235 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.612 -12.583 5.439 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.804 -12.214 7.989 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.507 -12.227 6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.359 -10.923 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.476 -9.694 8.747 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.219 -9.501 8.534 1.00 0.00 H new ATOM 325 N LEU A 19 -3.887 -10.480 2.563 1.00 0.00 N ATOM 326 CA LEU A 19 -5.051 -11.217 2.008 1.00 0.00 C ATOM 327 C LEU A 19 -4.593 -12.128 0.879 1.00 0.00 C ATOM 328 O LEU A 19 -4.867 -13.313 0.864 1.00 0.00 O ATOM 329 CB LEU A 19 -5.986 -10.131 1.478 1.00 0.00 C ATOM 330 CG LEU A 19 -7.219 -10.031 2.374 1.00 0.00 C ATOM 331 CD1 LEU A 19 -8.256 -9.127 1.705 1.00 0.00 C ATOM 332 CD2 LEU A 19 -7.811 -11.426 2.578 1.00 0.00 C ATOM 0 H LEU A 19 -3.881 -9.476 2.382 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.541 -11.848 2.750 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.467 -9.173 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.285 -10.362 0.456 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.939 -9.611 3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.138 -9.053 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.831 -8.134 1.556 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.539 -9.549 0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.691 -11.358 3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.095 -11.845 1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.069 -12.071 3.050 1.00 0.00 H new ATOM 344 N VAL A 20 -3.884 -11.584 -0.060 1.00 0.00 N ATOM 345 CA VAL A 20 -3.386 -12.420 -1.192 1.00 0.00 C ATOM 346 C VAL A 20 -2.663 -13.630 -0.621 1.00 0.00 C ATOM 347 O VAL A 20 -2.686 -14.710 -1.177 1.00 0.00 O ATOM 348 CB VAL A 20 -2.396 -11.544 -1.991 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.840 -10.092 -1.967 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.995 -11.630 -1.376 1.00 0.00 C ATOM 0 H VAL A 20 -3.624 -10.598 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.198 -12.764 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.375 -11.910 -3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.133 -9.486 -2.534 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.831 -10.007 -2.414 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.875 -9.739 -0.936 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.307 -11.008 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.028 -11.279 -0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.652 -12.664 -1.396 1.00 0.00 H new ATOM 360 N THR A 21 -2.003 -13.441 0.486 1.00 0.00 N ATOM 361 CA THR A 21 -1.256 -14.562 1.093 1.00 0.00 C ATOM 362 C THR A 21 -2.183 -15.406 1.969 1.00 0.00 C ATOM 363 O THR A 21 -2.317 -16.598 1.784 1.00 0.00 O ATOM 364 CB THR A 21 -0.164 -13.904 1.937 1.00 0.00 C ATOM 365 OG1 THR A 21 0.061 -12.581 1.469 1.00 0.00 O ATOM 366 CG2 THR A 21 1.128 -14.714 1.826 1.00 0.00 C ATOM 0 H THR A 21 -1.952 -12.557 0.992 1.00 0.00 H new ATOM 0 HA THR A 21 -0.838 -15.232 0.342 1.00 0.00 H new ATOM 0 HB THR A 21 -0.480 -13.872 2.980 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.519 -11.959 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.905 -14.244 2.428 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.954 -15.728 2.186 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.447 -14.749 0.784 1.00 0.00 H new ATOM 374 N GLY A 22 -2.821 -14.789 2.922 1.00 0.00 N ATOM 375 CA GLY A 22 -3.741 -15.546 3.818 1.00 0.00 C ATOM 376 C GLY A 22 -2.937 -16.541 4.655 1.00 0.00 C ATOM 377 O GLY A 22 -3.511 -17.532 5.075 1.00 0.00 O ATOM 378 OXT GLY A 22 -1.760 -16.294 4.864 1.00 0.00 O ATOM 0 H GLY A 22 -2.746 -13.791 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.278 -14.857 4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.489 -16.074 3.226 1.00 0.00 H new