USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.997 0.836 3.098 1.00 0.00 N ATOM 267 CA TYR A 20 -5.720 0.015 2.131 1.00 0.00 C ATOM 268 C TYR A 20 -4.826 -1.115 1.603 1.00 0.00 C ATOM 269 O TYR A 20 -5.128 -2.276 1.832 1.00 0.00 O ATOM 270 CB TYR A 20 -6.254 0.890 0.992 1.00 0.00 C ATOM 271 CG TYR A 20 -7.505 0.368 0.313 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.660 0.124 1.081 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.542 0.176 -1.084 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.838 -0.336 0.467 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.719 -0.285 -1.706 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.873 -0.539 -0.929 1.00 0.00 C ATOM 277 OH TYR A 20 -11.014 -0.982 -1.522 1.00 0.00 O ATOM 0 HA TYR A 20 -6.572 -0.449 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.461 1.885 1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.471 1.000 0.242 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.641 0.291 2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.665 0.383 -1.679 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.716 -0.534 1.064 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.740 -0.444 -2.774 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.869 -1.068 -2.487 1.00 0.00 H new ATOM 287 N ALA A 21 -3.691 -0.783 0.966 1.00 0.00 N ATOM 288 CA ALA A 21 -2.727 -1.755 0.451 1.00 0.00 C ATOM 289 C ALA A 21 -2.346 -2.800 1.499 1.00 0.00 C ATOM 290 O ALA A 21 -2.161 -3.952 1.124 1.00 0.00 O ATOM 291 CB ALA A 21 -1.482 -1.036 -0.083 1.00 0.00 C ATOM 0 H ALA A 21 -3.418 0.185 0.794 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.205 -2.290 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.773 -1.771 -0.463 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.770 -0.359 -0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.018 -0.466 0.722 1.00 0.00 H new ATOM 297 N ALA A 22 -2.290 -2.412 2.783 1.00 0.00 N ATOM 298 CA ALA A 22 -2.095 -3.290 3.932 1.00 0.00 C ATOM 299 C ALA A 22 -3.315 -4.172 4.199 1.00 0.00 C ATOM 300 O ALA A 22 -3.131 -5.381 4.299 1.00 0.00 O ATOM 301 CB ALA A 22 -1.749 -2.465 5.173 1.00 0.00 C ATOM 0 H ALA A 22 -2.384 -1.433 3.053 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.264 -3.955 3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.606 -3.131 6.024 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.832 -1.904 4.993 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.562 -1.772 5.387 1.00 0.00 H new ATOM 307 N ASP A 23 -4.534 -3.621 4.278 1.00 0.00 N ATOM 308 CA ASP A 23 -5.772 -4.408 4.366 1.00 0.00 C ATOM 309 C ASP A 23 -5.823 -5.490 3.287 1.00 0.00 C ATOM 310 O ASP A 23 -6.011 -6.666 3.604 1.00 0.00 O ATOM 311 CB ASP A 23 -7.013 -3.504 4.282 1.00 0.00 C ATOM 312 CG ASP A 23 -7.911 -3.723 5.506 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.404 -4.867 5.669 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.995 -2.787 6.323 1.00 0.00 O ATOM 0 H ASP A 23 -4.690 -2.613 4.283 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.774 -4.901 5.338 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.708 -2.459 4.228 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.569 -3.721 3.370 1.00 0.00 H new ATOM 319 N LEU A 24 -5.555 -5.110 2.027 1.00 0.00 N ATOM 320 CA LEU A 24 -5.510 -6.062 0.918 1.00 0.00 C ATOM 321 C LEU A 24 -4.375 -7.074 1.109 1.00 0.00 C ATOM 322 O LEU A 24 -4.633 -8.271 1.035 1.00 0.00 O ATOM 323 CB LEU A 24 -5.422 -5.361 -0.448 1.00 0.00 C ATOM 324 CG LEU A 24 -6.682 -4.526 -0.792 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.467 -3.024 -0.639 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.144 -4.777 -2.227 1.00 0.00 C ATOM 0 H LEU A 24 -5.366 -4.145 1.756 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.452 -6.610 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.549 -4.709 -0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.269 -6.111 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.437 -4.853 -0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.386 -2.497 -0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.194 -2.799 0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.667 -2.701 -1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.029 -4.176 -2.435 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.348 -4.502 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.385 -5.833 -2.352 1.00 0.00 H new ATOM 338 N ARG A 25 -3.140 -6.633 1.403 1.00 0.00 N ATOM 339 CA ARG A 25 -1.987 -7.497 1.713 1.00 0.00 C ATOM 340 C ARG A 25 -2.264 -8.495 2.844 1.00 0.00 C ATOM 341 O ARG A 25 -1.787 -9.618 2.784 1.00 0.00 O ATOM 342 CB ARG A 25 -0.758 -6.642 2.085 1.00 0.00 C ATOM 343 CG ARG A 25 0.315 -6.560 0.983 1.00 0.00 C ATOM 344 CD ARG A 25 1.545 -7.419 1.306 1.00 0.00 C ATOM 345 NE ARG A 25 1.697 -8.574 0.401 1.00 0.00 N ATOM 346 CZ ARG A 25 2.517 -9.601 0.577 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.272 -9.712 1.647 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.601 -10.535 -0.339 1.00 0.00 N ATOM 0 H ARG A 25 -2.910 -5.640 1.432 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.791 -8.073 0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.092 -5.633 2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.305 -7.052 2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.114 -6.885 0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.622 -5.522 0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.440 -6.799 1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.472 -7.777 2.333 1.00 0.00 H new ATOM 0 HE ARG A 25 1.117 -8.583 -0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.237 -8.995 2.372 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.892 -10.515 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.036 -10.471 -1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.231 -11.326 -0.205 1.00 0.00 H new ATOM 362 N HIS A 26 -3.009 -8.072 3.868 1.00 0.00 N ATOM 363 CA HIS A 26 -3.384 -8.888 5.017 1.00 0.00 C ATOM 364 C HIS A 26 -4.446 -9.917 4.631 1.00 0.00 C ATOM 365 O HIS A 26 -4.233 -11.117 4.849 1.00 0.00 O ATOM 366 CB HIS A 26 -3.881 -7.984 6.154 1.00 0.00 C ATOM 367 CG HIS A 26 -3.793 -8.675 7.482 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.643 -8.800 8.234 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.791 -9.353 8.131 1.00 0.00 C ATOM 370 CE1 HIS A 26 -2.952 -9.525 9.319 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.242 -9.882 9.302 1.00 0.00 N ATOM 0 H HIS A 26 -3.377 -7.122 3.918 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.507 -9.435 5.362 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.289 -7.069 6.178 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.913 -7.691 5.963 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.813 -9.459 7.799 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.254 -9.786 10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.730 -10.434 10.008 1.00 0.00 H new ATOM 378 N TYR A 27 -5.537 -9.458 4.002 1.00 0.00 N ATOM 379 CA TYR A 27 -6.572 -10.305 3.414 1.00 0.00 C ATOM 380 C TYR A 27 -5.939 -11.370 2.523 1.00 0.00 C ATOM 381 O TYR A 27 -6.065 -12.546 2.821 1.00 0.00 O ATOM 382 CB TYR A 27 -7.590 -9.467 2.627 1.00 0.00 C ATOM 383 CG TYR A 27 -8.907 -9.234 3.337 1.00 0.00 C ATOM 384 CD1 TYR A 27 -8.938 -8.704 4.644 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.111 -9.540 2.673 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.174 -8.482 5.285 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.345 -9.306 3.301 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.381 -8.767 4.608 1.00 0.00 C ATOM 389 OH TYR A 27 -12.577 -8.507 5.190 1.00 0.00 O ATOM 0 H TYR A 27 -5.724 -8.462 3.888 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.108 -10.803 4.222 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.142 -8.500 2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.789 -9.962 1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.015 -8.468 5.153 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.085 -9.956 1.677 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.198 -8.094 6.293 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.266 -9.537 2.786 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.300 -8.765 4.581 1.00 0.00 H new ATOM 399 N ILE A 28 -5.218 -10.963 1.468 1.00 0.00 N ATOM 400 CA ILE A 28 -4.566 -11.871 0.514 1.00 0.00 C ATOM 401 C ILE A 28 -3.698 -12.899 1.217 1.00 0.00 C ATOM 402 O ILE A 28 -3.689 -14.054 0.805 1.00 0.00 O ATOM 403 CB ILE A 28 -3.788 -11.079 -0.568 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.252 -11.484 -1.983 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.249 -11.168 -0.447 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.916 -10.415 -3.027 1.00 0.00 C ATOM 0 H ILE A 28 -5.069 -9.978 1.251 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.347 -12.431 0.000 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.031 -10.031 -0.391 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.779 -12.425 -2.264 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.328 -11.657 -1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.787 -10.585 -1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.937 -10.773 0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.937 -12.209 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.261 -10.743 -4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.410 -9.480 -2.762 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.837 -10.260 -3.055 1.00 0.00 H new