USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 12 HIS : no HD1:sc= -3.23! C(o=-3.2!,f=-3.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 163 N HIS A 12 0.679 -0.981 -0.869 1.00 0.00 N ATOM 164 CA HIS A 12 0.955 -2.331 -1.329 1.00 0.00 C ATOM 165 C HIS A 12 2.317 -2.368 -2.027 1.00 0.00 C ATOM 166 O HIS A 12 2.975 -3.407 -2.057 1.00 0.00 O ATOM 167 CB HIS A 12 -0.180 -2.844 -2.217 1.00 0.00 C ATOM 168 CG HIS A 12 -0.193 -2.247 -3.605 1.00 0.00 C ATOM 169 ND1 HIS A 12 -0.373 -0.894 -3.837 1.00 0.00 N ATOM 170 CD2 HIS A 12 -0.045 -2.832 -4.828 1.00 0.00 C ATOM 171 CE1 HIS A 12 -0.336 -0.686 -5.144 1.00 0.00 C ATOM 172 NE2 HIS A 12 -0.132 -1.888 -5.758 1.00 0.00 N ATOM 0 HA HIS A 12 1.005 -3.007 -0.475 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.101 -3.928 -2.300 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.132 -2.630 -1.732 1.00 0.00 H new ATOM 0 HD2 HIS A 12 0.116 -3.884 -5.009 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.448 0.268 -5.638 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.059 -2.037 -6.764 1.00 0.00 H new ATOM 180 N LYS A 13 2.698 -1.222 -2.572 1.00 0.00 N ATOM 181 CA LYS A 13 3.969 -1.110 -3.266 1.00 0.00 C ATOM 182 C LYS A 13 5.108 -1.128 -2.245 1.00 0.00 C ATOM 183 O LYS A 13 6.240 -1.472 -2.578 1.00 0.00 O ATOM 184 CB LYS A 13 3.976 0.121 -4.175 1.00 0.00 C ATOM 185 CG LYS A 13 2.768 0.118 -5.113 1.00 0.00 C ATOM 186 CD LYS A 13 2.865 -1.023 -6.128 1.00 0.00 C ATOM 187 CE LYS A 13 4.064 -0.828 -7.059 1.00 0.00 C ATOM 188 NZ LYS A 13 3.753 -1.327 -8.416 1.00 0.00 N ATOM 0 H LYS A 13 2.149 -0.363 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 13 4.120 -1.965 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.967 1.026 -3.567 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.895 0.140 -4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.852 0.015 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.708 1.072 -5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.958 -1.974 -5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.948 -1.071 -6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.328 0.229 -7.105 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.931 -1.356 -6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.577 -1.187 -9.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.523 -2.340 -8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.939 -0.805 -8.800 1.00 0.00 H new ATOM 201 N THR A 14 4.767 -0.752 -1.021 1.00 0.00 N ATOM 202 CA THR A 14 5.746 -0.721 0.052 1.00 0.00 C ATOM 203 C THR A 14 6.062 -2.140 0.528 1.00 0.00 C ATOM 204 O THR A 14 7.130 -2.388 1.086 1.00 0.00 O ATOM 205 CB THR A 14 5.206 0.186 1.159 1.00 0.00 C ATOM 206 OG1 THR A 14 5.171 1.479 0.563 1.00 0.00 O ATOM 207 CG2 THR A 14 6.188 0.339 2.323 1.00 0.00 C ATOM 0 H THR A 14 3.826 -0.466 -0.749 1.00 0.00 H new ATOM 0 HA THR A 14 6.695 -0.309 -0.291 1.00 0.00 H new ATOM 0 HB THR A 14 4.264 -0.217 1.530 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.831 2.129 1.212 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.755 0.992 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.390 -0.639 2.760 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.119 0.773 1.959 1.00 0.00 H new ATOM 215 N ASP A 15 5.113 -3.034 0.291 1.00 0.00 N ATOM 216 CA ASP A 15 5.277 -4.422 0.689 1.00 0.00 C ATOM 217 C ASP A 15 6.250 -5.112 -0.270 1.00 0.00 C ATOM 218 O ASP A 15 6.929 -6.065 0.109 1.00 0.00 O ATOM 219 CB ASP A 15 3.945 -5.172 0.631 1.00 0.00 C ATOM 220 CG ASP A 15 3.010 -4.924 1.817 1.00 0.00 C ATOM 221 OD1 ASP A 15 2.604 -5.863 2.516 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.697 -3.689 2.015 1.00 0.00 O ATOM 0 H ASP A 15 4.228 -2.824 -0.171 1.00 0.00 H new ATOM 0 HA ASP A 15 5.656 -4.437 1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.427 -4.891 -0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.150 -6.241 0.566 1.00 0.00 H new ATOM 228 N SER A 16 6.286 -4.603 -1.493 1.00 0.00 N ATOM 229 CA SER A 16 7.164 -5.159 -2.508 1.00 0.00 C ATOM 230 C SER A 16 8.609 -4.735 -2.238 1.00 0.00 C ATOM 231 O SER A 16 9.547 -5.385 -2.699 1.00 0.00 O ATOM 232 CB SER A 16 6.736 -4.716 -3.909 1.00 0.00 C ATOM 233 OG SER A 16 6.710 -5.804 -4.828 1.00 0.00 O ATOM 0 H SER A 16 5.722 -3.812 -1.803 1.00 0.00 H new ATOM 0 HA SER A 16 7.095 -6.246 -2.462 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.747 -4.260 -3.859 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.422 -3.951 -4.273 1.00 0.00 H new ATOM 0 HG SER A 16 6.431 -5.481 -5.710 1.00 0.00 H new ATOM 239 N PHE A 17 8.745 -3.650 -1.490 1.00 0.00 N ATOM 240 CA PHE A 17 10.061 -3.133 -1.153 1.00 0.00 C ATOM 241 C PHE A 17 10.729 -3.995 -0.079 1.00 0.00 C ATOM 242 O PHE A 17 11.953 -4.002 0.044 1.00 0.00 O ATOM 243 CB PHE A 17 9.859 -1.720 -0.602 1.00 0.00 C ATOM 244 CG PHE A 17 10.757 -0.665 -1.252 1.00 0.00 C ATOM 245 CD1 PHE A 17 12.106 -0.732 -1.096 1.00 0.00 C ATOM 246 CD2 PHE A 17 10.206 0.339 -1.985 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.940 0.247 -1.698 1.00 0.00 C ATOM 248 CE2 PHE A 17 11.039 1.317 -2.588 1.00 0.00 C ATOM 249 CZ PHE A 17 12.388 1.252 -2.433 1.00 0.00 C ATOM 0 H PHE A 17 7.966 -3.114 -1.108 1.00 0.00 H new ATOM 0 HA PHE A 17 10.700 -3.138 -2.036 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.817 -1.432 -0.742 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.046 -1.730 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.543 -1.530 -0.514 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.134 0.392 -2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.011 0.195 -1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 17 10.601 2.114 -3.171 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.021 1.997 -2.892 1.00 0.00 H new ATOM 259 N VAL A 18 9.896 -4.701 0.672 1.00 0.00 N ATOM 260 CA VAL A 18 10.392 -5.564 1.731 1.00 0.00 C ATOM 261 C VAL A 18 11.021 -6.813 1.112 1.00 0.00 C ATOM 262 O VAL A 18 11.950 -7.389 1.677 1.00 0.00 O ATOM 263 CB VAL A 18 9.264 -5.886 2.713 1.00 0.00 C ATOM 264 CG1 VAL A 18 9.817 -6.488 4.006 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.418 -4.644 3.004 1.00 0.00 C ATOM 0 H VAL A 18 8.881 -4.693 0.568 1.00 0.00 H new ATOM 0 HA VAL A 18 11.170 -5.059 2.304 1.00 0.00 H new ATOM 0 HB VAL A 18 8.618 -6.630 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.994 -6.707 4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.355 -7.408 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.497 -5.778 4.476 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.624 -4.901 3.705 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.048 -3.868 3.439 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.979 -4.277 2.076 1.00 0.00 H new ATOM 275 N GLY A 19 10.491 -7.195 -0.041 1.00 0.00 N ATOM 276 CA GLY A 19 10.990 -8.366 -0.742 1.00 0.00 C ATOM 277 C GLY A 19 12.194 -8.010 -1.616 1.00 0.00 C ATOM 278 O GLY A 19 12.769 -8.878 -2.271 1.00 0.00 O ATOM 0 H GLY A 19 9.721 -6.714 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.274 -9.133 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.199 -8.788 -1.361 1.00 0.00 H new ATOM 282 N LEU A 20 12.541 -6.731 -1.597 1.00 0.00 N ATOM 283 CA LEU A 20 13.666 -6.249 -2.380 1.00 0.00 C ATOM 284 C LEU A 20 14.941 -6.336 -1.539 1.00 0.00 C ATOM 285 O LEU A 20 16.043 -6.404 -2.081 1.00 0.00 O ATOM 286 CB LEU A 20 13.381 -4.848 -2.921 1.00 0.00 C ATOM 287 CG LEU A 20 12.629 -4.782 -4.252 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.702 -3.565 -4.299 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.599 -4.809 -5.434 1.00 0.00 C ATOM 0 H LEU A 20 12.063 -6.014 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 20 13.818 -6.879 -3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.805 -4.302 -2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.330 -4.325 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 20 12.001 -5.669 -4.332 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.180 -3.542 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.975 -3.630 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.291 -2.655 -4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 20 13.037 -4.761 -6.367 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.273 -3.954 -5.372 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.180 -5.731 -5.407 1.00 0.00 H new ATOM 301 N MET A 21 14.748 -6.332 -0.228 1.00 0.00 N ATOM 302 CA MET A 21 15.869 -6.409 0.693 1.00 0.00 C ATOM 303 C MET A 21 16.508 -7.799 0.664 1.00 0.00 C ATOM 304 O MET A 21 17.102 -8.235 1.650 1.00 0.00 O ATOM 305 CB MET A 21 15.386 -6.099 2.112 1.00 0.00 C ATOM 306 CG MET A 21 15.963 -4.772 2.609 1.00 0.00 C ATOM 307 SD MET A 21 15.021 -3.409 1.945 1.00 0.00 S ATOM 308 CE MET A 21 16.350 -2.367 1.366 1.00 0.00 C ATOM 0 H MET A 21 13.832 -6.277 0.218 1.00 0.00 H new ATOM 0 HA MET A 21 16.618 -5.679 0.386 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.297 -6.055 2.128 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.682 -6.904 2.785 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.942 -4.742 3.698 1.00 0.00 H new ATOM 0 HG3 MET A 21 17.007 -4.684 2.308 1.00 0.00 H new ATOM 0 HE1 MET A 21 15.936 -1.464 0.919 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.991 -2.095 2.205 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.936 -2.905 0.621 1.00 0.00 H new