USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.456 X(o=-0.46,f=0.00018) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.597 USER MOD ----------------------------------------------------------------- ATOM 215 N GLY A 13 -3.199 2.056 -2.079 1.00 0.00 N ATOM 216 CA GLY A 13 -4.301 1.136 -2.354 1.00 0.00 C ATOM 217 C GLY A 13 -5.121 0.864 -1.095 1.00 0.00 C ATOM 218 O GLY A 13 -6.316 0.587 -1.166 1.00 0.00 O ATOM 0 HA2 GLY A 13 -4.945 1.556 -3.127 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.906 0.198 -2.744 1.00 0.00 H new ATOM 222 N LYS A 14 -4.457 0.932 0.051 1.00 0.00 N ATOM 223 CA LYS A 14 -5.123 0.674 1.325 1.00 0.00 C ATOM 224 C LYS A 14 -6.350 1.573 1.477 1.00 0.00 C ATOM 225 O LYS A 14 -7.402 1.130 1.935 1.00 0.00 O ATOM 226 CB LYS A 14 -4.157 0.934 2.485 1.00 0.00 C ATOM 227 CG LYS A 14 -4.786 0.457 3.800 1.00 0.00 C ATOM 228 CD LYS A 14 -3.906 0.885 4.981 1.00 0.00 C ATOM 229 CE LYS A 14 -2.612 0.065 5.003 1.00 0.00 C ATOM 230 NZ LYS A 14 -1.943 0.228 6.326 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.466 1.161 0.127 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.440 -0.369 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.216 0.412 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.925 1.997 2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.786 0.877 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.895 -0.628 3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.671 1.946 4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.448 0.747 5.916 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.832 -0.987 4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.947 0.393 4.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.064 -0.328 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.720 1.232 6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.578 -0.106 7.079 1.00 0.00 H new ATOM 244 N THR A 15 -6.213 2.837 1.083 1.00 0.00 N ATOM 245 CA THR A 15 -7.323 3.781 1.175 1.00 0.00 C ATOM 246 C THR A 15 -8.466 3.377 0.243 1.00 0.00 C ATOM 247 O THR A 15 -9.632 3.372 0.637 1.00 0.00 O ATOM 248 CB THR A 15 -6.840 5.188 0.811 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.673 5.494 1.561 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.938 6.205 1.127 1.00 0.00 C ATOM 0 H THR A 15 -5.352 3.228 0.700 1.00 0.00 H new ATOM 0 HA THR A 15 -7.693 3.772 2.200 1.00 0.00 H new ATOM 0 HB THR A 15 -6.608 5.230 -0.253 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.361 6.393 1.328 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.593 7.206 0.867 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.831 5.968 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.174 6.167 2.190 1.00 0.00 H new ATOM 258 N ILE A 16 -8.114 3.037 -0.994 1.00 0.00 N ATOM 259 CA ILE A 16 -9.116 2.630 -1.977 1.00 0.00 C ATOM 260 C ILE A 16 -9.777 1.321 -1.539 1.00 0.00 C ATOM 261 O ILE A 16 -10.998 1.182 -1.595 1.00 0.00 O ATOM 262 CB ILE A 16 -8.465 2.465 -3.363 1.00 0.00 C ATOM 263 CG1 ILE A 16 -8.256 3.846 -3.997 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.367 1.625 -4.277 1.00 0.00 C ATOM 265 CD1 ILE A 16 -7.448 4.733 -3.051 1.00 0.00 C ATOM 0 H ILE A 16 -7.154 3.035 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.881 3.404 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.506 1.960 -3.243 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.735 3.744 -4.949 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -9.220 4.308 -4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.895 1.516 -5.253 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.517 0.640 -3.835 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.331 2.121 -4.393 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.302 5.713 -3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.986 4.846 -2.110 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.478 4.274 -2.861 1.00 0.00 H new ATOM 277 N HIS A 17 -8.960 0.363 -1.114 1.00 0.00 N ATOM 278 CA HIS A 17 -9.473 -0.931 -0.681 1.00 0.00 C ATOM 279 C HIS A 17 -10.337 -0.782 0.569 1.00 0.00 C ATOM 280 O HIS A 17 -11.375 -1.431 0.696 1.00 0.00 O ATOM 281 CB HIS A 17 -8.309 -1.883 -0.387 1.00 0.00 C ATOM 282 CG HIS A 17 -7.690 -2.345 -1.680 1.00 0.00 C ATOM 283 ND1 HIS A 17 -7.434 -3.682 -1.940 1.00 0.00 N ATOM 284 CD2 HIS A 17 -7.276 -1.660 -2.795 1.00 0.00 C ATOM 285 CE1 HIS A 17 -6.890 -3.758 -3.168 1.00 0.00 C ATOM 286 NE2 HIS A 17 -6.771 -2.555 -3.734 1.00 0.00 N ATOM 0 H HIS A 17 -7.946 0.457 -1.060 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.087 -1.340 -1.483 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -7.561 -1.380 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.664 -2.741 0.184 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.333 -0.589 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -6.586 -4.681 -3.639 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.392 -2.338 -4.656 1.00 0.00 H new ATOM 294 N ARG A 18 -9.900 0.073 1.487 1.00 0.00 N ATOM 295 CA ARG A 18 -10.646 0.290 2.721 1.00 0.00 C ATOM 296 C ARG A 18 -12.023 0.870 2.409 1.00 0.00 C ATOM 297 O ARG A 18 -13.034 0.417 2.946 1.00 0.00 O ATOM 298 CB ARG A 18 -9.875 1.248 3.634 1.00 0.00 C ATOM 299 CG ARG A 18 -10.607 1.391 4.972 1.00 0.00 C ATOM 300 CD ARG A 18 -9.844 2.362 5.874 1.00 0.00 C ATOM 301 NE ARG A 18 -10.427 2.374 7.210 1.00 0.00 N ATOM 302 CZ ARG A 18 -10.114 3.319 8.089 1.00 0.00 C ATOM 303 NH1 ARG A 18 -9.271 4.261 7.762 1.00 0.00 N ATOM 304 NH2 ARG A 18 -10.648 3.307 9.279 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.044 0.621 1.402 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.772 -0.666 3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.865 0.873 3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.779 2.223 3.156 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.621 1.754 4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.692 0.419 5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.795 2.070 5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.873 3.365 5.448 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.087 1.643 7.475 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.853 4.271 6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.030 4.987 8.437 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.307 2.571 9.535 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.407 4.033 9.953 1.00 0.00 H new ATOM 318 N LEU A 19 -12.055 1.875 1.539 1.00 0.00 N ATOM 319 CA LEU A 19 -13.315 2.509 1.169 1.00 0.00 C ATOM 320 C LEU A 19 -14.217 1.530 0.426 1.00 0.00 C ATOM 321 O LEU A 19 -15.414 1.444 0.701 1.00 0.00 O ATOM 322 CB LEU A 19 -13.044 3.731 0.286 1.00 0.00 C ATOM 323 CG LEU A 19 -12.358 4.831 1.109 1.00 0.00 C ATOM 324 CD1 LEU A 19 -11.843 5.922 0.164 1.00 0.00 C ATOM 325 CD2 LEU A 19 -13.351 5.448 2.114 1.00 0.00 C ATOM 0 H LEU A 19 -11.231 2.265 1.081 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.821 2.824 2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.413 3.448 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.980 4.105 -0.128 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.526 4.395 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.355 6.705 0.744 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.128 5.490 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -12.680 6.348 -0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.850 6.226 2.690 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.193 5.882 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.713 4.673 2.790 1.00 0.00 H new ATOM 337 N VAL A 20 -13.634 0.788 -0.512 1.00 0.00 N ATOM 338 CA VAL A 20 -14.399 -0.185 -1.285 1.00 0.00 C ATOM 339 C VAL A 20 -14.868 -1.334 -0.396 1.00 0.00 C ATOM 340 O VAL A 20 -16.035 -1.727 -0.434 1.00 0.00 O ATOM 341 CB VAL A 20 -13.539 -0.734 -2.429 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.275 -1.883 -3.125 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.266 0.381 -3.442 1.00 0.00 C ATOM 0 H VAL A 20 -12.644 0.841 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.275 0.315 -1.697 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.596 -1.102 -2.025 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -13.660 -2.270 -3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -14.469 -2.679 -2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.220 -1.519 -3.527 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.654 -0.009 -4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.211 0.749 -3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.738 1.198 -2.950 1.00 0.00 H new ATOM 353 N THR A 21 -13.956 -1.864 0.412 1.00 0.00 N ATOM 354 CA THR A 21 -14.286 -2.957 1.320 1.00 0.00 C ATOM 355 C THR A 21 -15.091 -2.452 2.514 1.00 0.00 C ATOM 356 O THR A 21 -15.489 -3.230 3.378 1.00 0.00 O ATOM 357 CB THR A 21 -13.000 -3.633 1.813 1.00 0.00 C ATOM 358 OG1 THR A 21 -12.250 -4.086 0.695 1.00 0.00 O ATOM 359 CG2 THR A 21 -13.348 -4.825 2.712 1.00 0.00 C ATOM 0 H THR A 21 -12.985 -1.556 0.457 1.00 0.00 H new ATOM 0 HA THR A 21 -14.893 -3.680 0.776 1.00 0.00 H new ATOM 0 HB THR A 21 -12.412 -2.915 2.384 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.719 -3.345 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.430 -5.300 3.058 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.923 -4.478 3.570 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.939 -5.546 2.147 1.00 0.00 H new