USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 LYS NZ :NH3+ -163:sc=-0.00136 (180deg=-0.148) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -1.22! C(o=-1.2!,f=-6.2!) USER MOD Single : A 21 THR OG1 : rot -98:sc= 0.892 USER MOD ----------------------------------------------------------------- ATOM 215 N GLY A 13 -3.607 0.341 -1.784 1.00 0.00 N ATOM 216 CA GLY A 13 -4.612 -0.716 -1.841 1.00 0.00 C ATOM 217 C GLY A 13 -5.481 -0.716 -0.588 1.00 0.00 C ATOM 218 O GLY A 13 -6.696 -0.900 -0.660 1.00 0.00 O ATOM 0 HA2 GLY A 13 -5.239 -0.579 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.121 -1.683 -1.947 1.00 0.00 H new ATOM 222 N LYS A 14 -4.848 -0.513 0.560 1.00 0.00 N ATOM 223 CA LYS A 14 -5.569 -0.498 1.828 1.00 0.00 C ATOM 224 C LYS A 14 -6.577 0.650 1.861 1.00 0.00 C ATOM 225 O LYS A 14 -7.716 0.472 2.289 1.00 0.00 O ATOM 226 CB LYS A 14 -4.578 -0.356 2.993 1.00 0.00 C ATOM 227 CG LYS A 14 -3.913 -1.707 3.289 1.00 0.00 C ATOM 228 CD LYS A 14 -3.121 -2.183 2.068 1.00 0.00 C ATOM 229 CE LYS A 14 -2.200 -3.338 2.473 1.00 0.00 C ATOM 230 NZ LYS A 14 -1.015 -2.795 3.195 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.843 -0.357 0.641 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.110 -1.439 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.818 0.385 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.098 0.004 3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.249 -1.614 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.672 -2.445 3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.804 -2.507 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.533 -1.361 1.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.738 -4.040 3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.880 -3.890 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.263 -3.513 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.668 -1.946 2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.285 -2.546 4.168 1.00 0.00 H new ATOM 244 N THR A 15 -6.153 1.823 1.403 1.00 0.00 N ATOM 245 CA THR A 15 -7.035 2.985 1.382 1.00 0.00 C ATOM 246 C THR A 15 -8.184 2.777 0.399 1.00 0.00 C ATOM 247 O THR A 15 -9.344 3.046 0.714 1.00 0.00 O ATOM 248 CB THR A 15 -6.243 4.234 0.988 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.219 4.463 1.947 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.179 5.442 0.939 1.00 0.00 C ATOM 0 H THR A 15 -5.214 1.994 1.045 1.00 0.00 H new ATOM 0 HA THR A 15 -7.451 3.116 2.381 1.00 0.00 H new ATOM 0 HB THR A 15 -5.796 4.086 0.005 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.709 5.261 1.696 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.613 6.330 0.658 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.964 5.265 0.204 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.629 5.594 1.920 1.00 0.00 H new ATOM 258 N ILE A 16 -7.850 2.299 -0.796 1.00 0.00 N ATOM 259 CA ILE A 16 -8.860 2.062 -1.822 1.00 0.00 C ATOM 260 C ILE A 16 -9.834 0.971 -1.376 1.00 0.00 C ATOM 261 O ILE A 16 -11.048 1.117 -1.509 1.00 0.00 O ATOM 262 CB ILE A 16 -8.181 1.649 -3.132 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.399 2.839 -3.696 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.238 1.212 -4.151 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.460 2.355 -4.803 1.00 0.00 C ATOM 0 H ILE A 16 -6.896 2.070 -1.076 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.420 2.984 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.502 0.819 -2.937 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.088 3.586 -4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.826 3.320 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.749 0.920 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.798 0.365 -3.754 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.920 2.040 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.904 3.202 -5.204 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.763 1.623 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.044 1.894 -5.600 1.00 0.00 H new ATOM 277 N HIS A 17 -9.290 -0.122 -0.853 1.00 0.00 N ATOM 278 CA HIS A 17 -10.122 -1.233 -0.397 1.00 0.00 C ATOM 279 C HIS A 17 -10.970 -0.818 0.802 1.00 0.00 C ATOM 280 O HIS A 17 -12.151 -1.157 0.884 1.00 0.00 O ATOM 281 CB HIS A 17 -9.237 -2.423 -0.015 1.00 0.00 C ATOM 282 CG HIS A 17 -8.684 -3.066 -1.258 1.00 0.00 C ATOM 283 ND1 HIS A 17 -7.883 -2.374 -2.154 1.00 0.00 N ATOM 284 CD2 HIS A 17 -8.792 -4.340 -1.759 1.00 0.00 C ATOM 285 CE1 HIS A 17 -7.544 -3.226 -3.138 1.00 0.00 C ATOM 286 NE2 HIS A 17 -8.072 -4.438 -2.946 1.00 0.00 N ATOM 0 H HIS A 17 -8.287 -0.264 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.788 -1.520 -1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.421 -2.090 0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -9.815 -3.150 0.555 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -7.602 -1.396 -2.080 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.350 -5.143 -1.302 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -6.921 -2.963 -3.980 1.00 0.00 H new ATOM 294 N ARG A 18 -10.362 -0.085 1.729 1.00 0.00 N ATOM 295 CA ARG A 18 -11.080 0.364 2.917 1.00 0.00 C ATOM 296 C ARG A 18 -12.205 1.317 2.521 1.00 0.00 C ATOM 297 O ARG A 18 -13.328 1.206 3.013 1.00 0.00 O ATOM 298 CB ARG A 18 -10.107 1.069 3.876 1.00 0.00 C ATOM 299 CG ARG A 18 -10.807 1.418 5.208 1.00 0.00 C ATOM 300 CD ARG A 18 -10.742 0.222 6.168 1.00 0.00 C ATOM 301 NE ARG A 18 -11.474 0.519 7.393 1.00 0.00 N ATOM 302 CZ ARG A 18 -11.340 -0.242 8.476 1.00 0.00 C ATOM 303 NH1 ARG A 18 -10.534 -1.269 8.455 1.00 0.00 N ATOM 304 NH2 ARG A 18 -12.015 0.036 9.556 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.386 0.208 1.683 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.513 -0.501 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.249 0.425 4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.726 1.978 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -10.329 2.285 5.663 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.846 1.688 5.022 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.164 -0.661 5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.703 -0.009 6.403 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.100 1.324 7.420 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.008 -1.487 7.609 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.430 -1.853 9.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.646 0.837 9.571 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.912 -0.548 10.386 1.00 0.00 H new ATOM 318 N LEU A 19 -11.894 2.257 1.633 1.00 0.00 N ATOM 319 CA LEU A 19 -12.886 3.228 1.186 1.00 0.00 C ATOM 320 C LEU A 19 -14.005 2.541 0.406 1.00 0.00 C ATOM 321 O LEU A 19 -15.185 2.818 0.617 1.00 0.00 O ATOM 322 CB LEU A 19 -12.213 4.290 0.304 1.00 0.00 C ATOM 323 CG LEU A 19 -13.243 5.328 -0.174 1.00 0.00 C ATOM 324 CD1 LEU A 19 -13.910 6.014 1.032 1.00 0.00 C ATOM 325 CD2 LEU A 19 -12.529 6.379 -1.033 1.00 0.00 C ATOM 0 H LEU A 19 -10.971 2.366 1.212 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.321 3.706 2.064 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.421 4.787 0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -11.744 3.812 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.013 4.827 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.636 6.746 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.416 5.266 1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -13.150 6.517 1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.251 7.120 -1.377 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.759 6.872 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.069 5.894 -1.894 1.00 0.00 H new ATOM 337 N VAL A 20 -13.622 1.646 -0.501 1.00 0.00 N ATOM 338 CA VAL A 20 -14.602 0.929 -1.311 1.00 0.00 C ATOM 339 C VAL A 20 -15.461 0.016 -0.441 1.00 0.00 C ATOM 340 O VAL A 20 -16.688 0.019 -0.545 1.00 0.00 O ATOM 341 CB VAL A 20 -13.879 0.101 -2.381 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.881 -0.805 -3.106 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.211 1.041 -3.397 1.00 0.00 C ATOM 0 H VAL A 20 -12.650 1.402 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.255 1.657 -1.792 1.00 0.00 H new ATOM 0 HB VAL A 20 -13.119 -0.516 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.360 -1.390 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -15.350 -1.478 -2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.647 -0.193 -3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.698 0.451 -4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -13.970 1.662 -3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.490 1.678 -2.884 1.00 0.00 H new ATOM 353 N THR A 21 -14.811 -0.753 0.427 1.00 0.00 N ATOM 354 CA THR A 21 -15.520 -1.658 1.324 1.00 0.00 C ATOM 355 C THR A 21 -16.180 -0.894 2.467 1.00 0.00 C ATOM 356 O THR A 21 -16.876 -1.483 3.294 1.00 0.00 O ATOM 357 CB THR A 21 -14.545 -2.690 1.899 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.533 -2.022 2.639 1.00 0.00 O ATOM 359 CG2 THR A 21 -13.906 -3.486 0.759 1.00 0.00 C ATOM 0 H THR A 21 -13.796 -0.767 0.528 1.00 0.00 H new ATOM 0 HA THR A 21 -16.297 -2.162 0.750 1.00 0.00 H new ATOM 0 HB THR A 21 -15.085 -3.373 2.555 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.731 -1.925 2.084 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.213 -4.219 1.171 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.683 -3.999 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.366 -2.807 0.099 1.00 0.00 H new