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= -8.16! C(o=-8.2!,f=-4.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 35:sc= -1.78! USER MOD Single : A 17 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 189 N HIS A 11 -1.392 1.005 6.570 1.00 0.00 N ATOM 190 CA HIS A 11 -2.131 -0.047 7.321 1.00 0.00 C ATOM 191 C HIS A 11 -2.800 -1.051 6.369 1.00 0.00 C ATOM 192 O HIS A 11 -2.168 -1.987 5.919 1.00 0.00 O ATOM 193 CB HIS A 11 -3.150 0.720 8.171 1.00 0.00 C ATOM 194 CG HIS A 11 -3.803 1.774 7.326 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.619 2.765 7.849 1.00 0.00 N ATOM 196 CD2 HIS A 11 -3.763 1.987 5.981 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.033 3.527 6.819 1.00 0.00 C ATOM 198 NE2 HIS A 11 -4.539 3.094 5.653 1.00 0.00 N ATOM 0 HA HIS A 11 -1.471 -0.652 7.943 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.901 0.036 8.565 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.656 1.178 9.028 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.211 1.386 5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.684 4.383 6.921 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.697 3.489 4.726 1.00 0.00 H new ATOM 206 N VAL A 12 -4.061 -0.897 6.065 1.00 0.00 N ATOM 207 CA VAL A 12 -4.708 -1.883 5.155 1.00 0.00 C ATOM 208 C VAL A 12 -3.813 -2.167 3.953 1.00 0.00 C ATOM 209 O VAL A 12 -3.904 -3.213 3.346 1.00 0.00 O ATOM 210 CB VAL A 12 -6.028 -1.266 4.718 1.00 0.00 C ATOM 211 CG1 VAL A 12 -7.068 -1.524 5.802 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.864 0.242 4.505 1.00 0.00 C ATOM 0 H VAL A 12 -4.662 -0.144 6.401 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.874 -2.836 5.657 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.348 -1.714 3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.021 -1.087 5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.189 -2.598 5.942 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.739 -1.071 6.737 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.816 0.671 4.192 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.544 0.708 5.437 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.115 0.421 3.734 1.00 0.00 H new ATOM 222 N GLY A 13 -2.926 -1.268 3.614 1.00 0.00 N ATOM 223 CA GLY A 13 -2.016 -1.552 2.466 1.00 0.00 C ATOM 224 C GLY A 13 -1.498 -2.973 2.665 1.00 0.00 C ATOM 225 O GLY A 13 -1.360 -3.751 1.737 1.00 0.00 O ATOM 0 H GLY A 13 -2.793 -0.366 4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.547 -1.462 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.192 -0.839 2.439 1.00 0.00 H new ATOM 229 N LYS A 14 -1.266 -3.323 3.901 1.00 0.00 N ATOM 230 CA LYS A 14 -0.815 -4.695 4.224 1.00 0.00 C ATOM 231 C LYS A 14 -2.033 -5.622 4.239 1.00 0.00 C ATOM 232 O LYS A 14 -1.949 -6.773 3.867 1.00 0.00 O ATOM 233 CB LYS A 14 -0.199 -4.594 5.619 1.00 0.00 C ATOM 234 CG LYS A 14 0.816 -3.449 5.652 1.00 0.00 C ATOM 235 CD LYS A 14 2.235 -4.024 5.674 1.00 0.00 C ATOM 236 CE LYS A 14 3.166 -3.057 6.409 1.00 0.00 C ATOM 237 NZ LYS A 14 4.313 -3.894 6.855 1.00 0.00 N ATOM 0 H LYS A 14 -1.373 -2.705 4.706 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.101 -5.092 3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.979 -4.423 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.289 -5.533 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.686 -2.808 4.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.650 -2.828 6.532 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.238 -4.995 6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.590 -4.184 4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.496 -2.251 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.663 -2.592 7.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.996 -3.301 7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.969 -4.648 7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.776 -4.318 6.026 1.00 0.00 H new ATOM 251 N THR A 15 -3.173 -5.124 4.660 1.00 0.00 N ATOM 252 CA THR A 15 -4.390 -5.989 4.684 1.00 0.00 C ATOM 253 C THR A 15 -4.491 -6.764 3.368 1.00 0.00 C ATOM 254 O THR A 15 -4.120 -7.917 3.286 1.00 0.00 O ATOM 255 CB THR A 15 -5.585 -5.045 4.848 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.691 -4.652 6.209 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.862 -5.775 4.430 1.00 0.00 C ATOM 0 H THR A 15 -3.310 -4.167 4.984 1.00 0.00 H new ATOM 0 HA THR A 15 -4.357 -6.716 5.495 1.00 0.00 H new ATOM 0 HB THR A 15 -5.445 -4.162 4.224 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.795 -4.569 6.596 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.716 -5.108 4.545 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.780 -6.084 3.388 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.001 -6.654 5.059 1.00 0.00 H new ATOM 265 N ILE A 16 -4.985 -6.136 2.334 1.00 0.00 N ATOM 266 CA ILE A 16 -5.099 -6.836 1.024 1.00 0.00 C ATOM 267 C ILE A 16 -3.803 -7.596 0.739 1.00 0.00 C ATOM 268 O ILE A 16 -3.817 -8.690 0.208 1.00 0.00 O ATOM 269 CB ILE A 16 -5.312 -5.725 0.000 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.213 -4.677 0.165 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.676 -5.072 0.226 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.147 -4.879 -0.914 1.00 0.00 C ATOM 0 H ILE A 16 -5.314 -5.170 2.341 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.912 -7.562 1.001 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.276 -6.143 -1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.637 -3.676 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.764 -4.759 1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.826 -4.279 -0.507 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.461 -5.821 0.116 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.716 -4.650 1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.363 -4.131 -0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.715 -5.875 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.602 -4.775 -1.899 1.00 0.00 H new ATOM 284 N HIS A 17 -2.680 -7.034 1.105 1.00 0.00 N ATOM 285 CA HIS A 17 -1.392 -7.739 0.874 1.00 0.00 C ATOM 286 C HIS A 17 -1.362 -9.001 1.724 1.00 0.00 C ATOM 287 O HIS A 17 -0.796 -10.006 1.347 1.00 0.00 O ATOM 288 CB HIS A 17 -0.315 -6.752 1.328 1.00 0.00 C ATOM 289 CG HIS A 17 1.014 -7.452 1.404 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.157 -6.935 0.814 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.400 -8.629 1.998 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.166 -7.789 1.065 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.759 -8.839 1.784 1.00 0.00 N ATOM 0 H HIS A 17 -2.603 -6.120 1.552 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.245 -8.037 -0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.257 -5.916 0.631 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.575 -6.338 2.302 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.748 -9.291 2.548 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.181 -7.643 0.727 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.323 -9.625 2.107 1.00 0.00 H new ATOM 301 N ARG A 18 -1.978 -8.960 2.868 1.00 0.00 N ATOM 302 CA ARG A 18 -1.987 -10.163 3.733 1.00 0.00 C ATOM 303 C ARG A 18 -2.917 -11.210 3.132 1.00 0.00 C ATOM 304 O ARG A 18 -2.766 -12.392 3.356 1.00 0.00 O ATOM 305 CB ARG A 18 -2.515 -9.683 5.082 1.00 0.00 C ATOM 306 CG ARG A 18 -2.666 -10.885 6.007 1.00 0.00 C ATOM 307 CD ARG A 18 -4.100 -11.420 5.916 1.00 0.00 C ATOM 308 NE ARG A 18 -4.924 -10.468 6.713 1.00 0.00 N ATOM 309 CZ ARG A 18 -4.563 -10.141 7.924 1.00 0.00 C ATOM 310 NH1 ARG A 18 -4.262 -11.070 8.789 1.00 0.00 N ATOM 311 NH2 ARG A 18 -4.500 -8.884 8.267 1.00 0.00 N ATOM 0 H ARG A 18 -2.473 -8.149 3.239 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.002 -10.619 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.830 -8.955 5.518 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.475 -9.182 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.957 -11.664 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.437 -10.599 7.034 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.439 -11.463 4.881 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.169 -12.431 6.317 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.773 -10.071 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.309 -12.053 8.519 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.980 -10.814 9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.733 -8.158 7.589 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.218 -8.627 9.213 1.00 0.00 H new ATOM 325 N LEU A 19 -3.877 -10.781 2.363 1.00 0.00 N ATOM 326 CA LEU A 19 -4.811 -11.757 1.742 1.00 0.00 C ATOM 327 C LEU A 19 -4.072 -12.603 0.713 1.00 0.00 C ATOM 328 O LEU A 19 -4.013 -13.813 0.809 1.00 0.00 O ATOM 329 CB LEU A 19 -5.879 -10.901 1.072 1.00 0.00 C ATOM 330 CG LEU A 19 -7.152 -10.931 1.913 1.00 0.00 C ATOM 331 CD1 LEU A 19 -7.461 -9.522 2.418 1.00 0.00 C ATOM 332 CD2 LEU A 19 -8.313 -11.435 1.054 1.00 0.00 C ATOM 0 H LEU A 19 -4.054 -9.802 2.139 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.240 -12.447 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.525 -9.876 0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.084 -11.274 0.069 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.014 -11.597 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.370 -9.542 3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.631 -9.164 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.602 -8.854 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.224 -11.458 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.453 -10.767 0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.090 -12.439 0.694 1.00 0.00 H new ATOM 344 N VAL A 20 -3.508 -11.970 -0.265 1.00 0.00 N ATOM 345 CA VAL A 20 -2.759 -12.732 -1.312 1.00 0.00 C ATOM 346 C VAL A 20 -1.886 -13.781 -0.635 1.00 0.00 C ATOM 347 O VAL A 20 -1.794 -14.913 -1.071 1.00 0.00 O ATOM 348 CB VAL A 20 -1.875 -11.712 -2.064 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.564 -10.360 -2.120 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.532 -11.539 -1.349 1.00 0.00 C ATOM 0 H VAL A 20 -3.528 -10.958 -0.393 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.435 -13.237 -2.002 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.711 -12.090 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.931 -9.651 -2.652 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.516 -10.458 -2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.740 -9.999 -1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.079 -10.817 -1.892 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.704 -11.179 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.014 -12.497 -1.311 1.00 0.00 H new ATOM 360 N THR A 21 -1.225 -13.401 0.422 1.00 0.00 N ATOM 361 CA THR A 21 -0.340 -14.364 1.115 1.00 0.00 C ATOM 362 C THR A 21 -1.156 -15.267 2.042 1.00 0.00 C ATOM 363 O THR A 21 -0.984 -16.469 2.068 1.00 0.00 O ATOM 364 CB THR A 21 0.655 -13.513 1.912 1.00 0.00 C ATOM 365 OG1 THR A 21 1.589 -14.367 2.558 1.00 0.00 O ATOM 366 CG2 THR A 21 -0.084 -12.682 2.963 1.00 0.00 C ATOM 0 H THR A 21 -1.262 -12.468 0.831 1.00 0.00 H new ATOM 0 HA THR A 21 0.174 -15.021 0.413 1.00 0.00 H new ATOM 0 HB THR A 21 1.176 -12.841 1.230 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.228 -13.827 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.633 -12.082 3.523 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.800 -12.025 2.470 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.612 -13.347 3.647 1.00 0.00 H new ATOM 374 N GLY A 22 -2.046 -14.694 2.801 1.00 0.00 N ATOM 375 CA GLY A 22 -2.877 -15.513 3.727 1.00 0.00 C ATOM 376 C GLY A 22 -3.964 -14.636 4.352 1.00 0.00 C ATOM 377 O GLY A 22 -3.892 -14.401 5.547 1.00 0.00 O ATOM 378 OXT GLY A 22 -4.848 -14.213 3.625 1.00 0.00 O ATOM 0 H GLY A 22 -2.235 -13.692 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.331 -16.343 3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.251 -15.946 4.507 1.00 0.00 H new