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= 0 X(o=0,f=-0.00079) 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 0.632 -1.754 2.095 1.00 0.00 N ATOM 164 CA HIS A 12 0.942 -3.098 1.636 1.00 0.00 C ATOM 165 C HIS A 12 1.885 -3.026 0.434 1.00 0.00 C ATOM 166 O HIS A 12 2.604 -3.981 0.147 1.00 0.00 O ATOM 167 CB HIS A 12 -0.340 -3.878 1.339 1.00 0.00 C ATOM 168 CG HIS A 12 -1.189 -4.154 2.557 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.298 -3.395 2.887 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.079 -5.113 3.521 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.823 -3.883 4.000 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.067 -4.948 4.392 1.00 0.00 N ATOM 0 HA HIS A 12 1.458 -3.646 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.933 -3.319 0.615 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.076 -4.826 0.871 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.317 -5.877 3.568 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.697 -3.504 4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.233 -5.523 5.218 1.00 0.00 H new ATOM 180 N LYS A 13 1.851 -1.884 -0.236 1.00 0.00 N ATOM 181 CA LYS A 13 2.694 -1.674 -1.401 1.00 0.00 C ATOM 182 C LYS A 13 4.150 -1.528 -0.952 1.00 0.00 C ATOM 183 O LYS A 13 5.071 -1.771 -1.730 1.00 0.00 O ATOM 184 CB LYS A 13 2.184 -0.492 -2.226 1.00 0.00 C ATOM 185 CG LYS A 13 1.351 -0.972 -3.416 1.00 0.00 C ATOM 186 CD LYS A 13 0.003 -0.250 -3.470 1.00 0.00 C ATOM 187 CE LYS A 13 -1.042 -1.093 -4.203 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.875 -0.966 -5.668 1.00 0.00 N ATOM 0 H LYS A 13 1.253 -1.094 0.005 1.00 0.00 H new ATOM 0 HA LYS A 13 2.649 -2.538 -2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.581 0.162 -1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.028 0.098 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.899 -0.797 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.189 -2.047 -3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.341 -0.038 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.120 0.709 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.946 -2.138 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.043 -0.772 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.592 -1.544 -6.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.989 0.030 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.074 -1.294 -5.939 1.00 0.00 H new ATOM 201 N THR A 14 4.312 -1.133 0.302 1.00 0.00 N ATOM 202 CA THR A 14 5.640 -0.952 0.864 1.00 0.00 C ATOM 203 C THR A 14 6.282 -2.307 1.163 1.00 0.00 C ATOM 204 O THR A 14 7.506 -2.420 1.221 1.00 0.00 O ATOM 205 CB THR A 14 5.514 -0.054 2.097 1.00 0.00 C ATOM 206 OG1 THR A 14 5.181 1.225 1.562 1.00 0.00 O ATOM 207 CG2 THR A 14 6.855 0.171 2.797 1.00 0.00 C ATOM 0 H THR A 14 3.546 -0.933 0.945 1.00 0.00 H new ATOM 0 HA THR A 14 6.306 -0.462 0.154 1.00 0.00 H new ATOM 0 HB THR A 14 4.809 -0.498 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.079 1.869 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.709 0.814 3.665 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.262 -0.787 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.551 0.646 2.106 1.00 0.00 H new ATOM 215 N ASP A 15 5.428 -3.304 1.345 1.00 0.00 N ATOM 216 CA ASP A 15 5.896 -4.648 1.636 1.00 0.00 C ATOM 217 C ASP A 15 6.452 -5.278 0.358 1.00 0.00 C ATOM 218 O ASP A 15 7.330 -6.138 0.417 1.00 0.00 O ATOM 219 CB ASP A 15 4.754 -5.532 2.142 1.00 0.00 C ATOM 220 CG ASP A 15 4.380 -5.327 3.612 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.879 -4.407 4.276 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.525 -6.173 4.079 1.00 0.00 O ATOM 0 H ASP A 15 4.414 -3.207 1.296 1.00 0.00 H new ATOM 0 HA ASP A 15 6.665 -4.578 2.405 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.872 -5.346 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.030 -6.576 1.995 1.00 0.00 H new ATOM 228 N SER A 16 5.917 -4.827 -0.767 1.00 0.00 N ATOM 229 CA SER A 16 6.348 -5.336 -2.057 1.00 0.00 C ATOM 230 C SER A 16 7.717 -4.756 -2.418 1.00 0.00 C ATOM 231 O SER A 16 8.444 -5.328 -3.229 1.00 0.00 O ATOM 232 CB SER A 16 5.328 -5.007 -3.148 1.00 0.00 C ATOM 233 OG SER A 16 5.485 -5.839 -4.295 1.00 0.00 O ATOM 0 H SER A 16 5.189 -4.114 -0.811 1.00 0.00 H new ATOM 0 HA SER A 16 6.427 -6.421 -1.987 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.320 -5.125 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.434 -3.962 -3.441 1.00 0.00 H new ATOM 0 HG SER A 16 4.814 -5.599 -4.968 1.00 0.00 H new ATOM 239 N PHE A 17 8.028 -3.626 -1.797 1.00 0.00 N ATOM 240 CA PHE A 17 9.296 -2.963 -2.043 1.00 0.00 C ATOM 241 C PHE A 17 10.444 -3.698 -1.348 1.00 0.00 C ATOM 242 O PHE A 17 11.600 -3.571 -1.748 1.00 0.00 O ATOM 243 CB PHE A 17 9.183 -1.553 -1.460 1.00 0.00 C ATOM 244 CG PHE A 17 8.771 -0.488 -2.480 1.00 0.00 C ATOM 245 CD1 PHE A 17 7.588 -0.603 -3.141 1.00 0.00 C ATOM 246 CD2 PHE A 17 9.588 0.570 -2.726 1.00 0.00 C ATOM 247 CE1 PHE A 17 7.206 0.385 -4.086 1.00 0.00 C ATOM 248 CE2 PHE A 17 9.206 1.557 -3.672 1.00 0.00 C ATOM 249 CZ PHE A 17 8.023 1.444 -4.332 1.00 0.00 C ATOM 0 H PHE A 17 7.423 -3.154 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 17 9.506 -2.947 -3.113 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.456 -1.564 -0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.142 -1.273 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.940 -1.445 -2.947 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.528 0.660 -2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.266 0.296 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.855 2.398 -3.867 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.732 2.195 -5.052 1.00 0.00 H new ATOM 259 N VAL A 18 10.084 -4.453 -0.321 1.00 0.00 N ATOM 260 CA VAL A 18 11.069 -5.209 0.434 1.00 0.00 C ATOM 261 C VAL A 18 11.626 -6.332 -0.444 1.00 0.00 C ATOM 262 O VAL A 18 12.778 -6.733 -0.290 1.00 0.00 O ATOM 263 CB VAL A 18 10.452 -5.720 1.737 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.536 -6.166 2.719 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.544 -4.660 2.365 1.00 0.00 C ATOM 0 H VAL A 18 9.124 -4.558 0.006 1.00 0.00 H new ATOM 0 HA VAL A 18 11.906 -4.570 0.716 1.00 0.00 H new ATOM 0 HB VAL A 18 9.838 -6.589 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.070 -6.525 3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.123 -6.968 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 18 12.188 -5.323 2.948 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.118 -5.048 3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.126 -3.764 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.741 -4.412 1.671 1.00 0.00 H new ATOM 275 N GLY A 19 10.780 -6.808 -1.346 1.00 0.00 N ATOM 276 CA GLY A 19 11.172 -7.877 -2.250 1.00 0.00 C ATOM 277 C GLY A 19 11.912 -7.321 -3.468 1.00 0.00 C ATOM 278 O GLY A 19 12.351 -8.080 -4.331 1.00 0.00 O ATOM 0 H GLY A 19 9.825 -6.473 -1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.811 -8.587 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.288 -8.425 -2.576 1.00 0.00 H new ATOM 282 N LEU A 20 12.026 -6.002 -3.500 1.00 0.00 N ATOM 283 CA LEU A 20 12.705 -5.336 -4.599 1.00 0.00 C ATOM 284 C LEU A 20 14.192 -5.195 -4.264 1.00 0.00 C ATOM 285 O LEU A 20 15.025 -5.076 -5.160 1.00 0.00 O ATOM 286 CB LEU A 20 12.020 -4.008 -4.926 1.00 0.00 C ATOM 287 CG LEU A 20 11.433 -3.884 -6.333 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.534 -3.940 -7.393 1.00 0.00 C ATOM 289 CD2 LEU A 20 10.353 -4.942 -6.571 1.00 0.00 C ATOM 0 H LEU A 20 11.660 -5.376 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 20 12.638 -5.935 -5.507 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.219 -3.848 -4.204 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.743 -3.205 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 20 10.953 -2.909 -6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.090 -3.850 -8.384 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.235 -3.120 -7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.063 -4.890 -7.318 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.952 -4.832 -7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.786 -5.936 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.551 -4.813 -5.845 1.00 0.00 H new ATOM 301 N MET A 21 14.479 -5.214 -2.970 1.00 0.00 N ATOM 302 CA MET A 21 15.849 -5.089 -2.506 1.00 0.00 C ATOM 303 C MET A 21 16.539 -6.455 -2.460 1.00 0.00 C ATOM 304 O MET A 21 16.482 -7.216 -3.425 1.00 0.00 O ATOM 305 CB MET A 21 15.861 -4.465 -1.110 1.00 0.00 C ATOM 306 CG MET A 21 16.341 -3.013 -1.162 1.00 0.00 C ATOM 307 SD MET A 21 14.940 -1.907 -1.186 1.00 0.00 S ATOM 308 CE MET A 21 15.651 -0.490 -0.365 1.00 0.00 C ATOM 0 H MET A 21 13.785 -5.314 -2.229 1.00 0.00 H new ATOM 0 HA MET A 21 16.392 -4.451 -3.203 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.860 -4.506 -0.681 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.512 -5.044 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.970 -2.798 -0.298 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.954 -2.856 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.905 0.302 -0.295 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.974 -0.774 0.636 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.508 -0.132 -0.935 1.00 0.00 H new