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 -5.074 0.762 3.017 1.00 0.00 N ATOM 267 CA TYR A 20 -5.789 0.039 1.959 1.00 0.00 C ATOM 268 C TYR A 20 -4.948 -1.104 1.398 1.00 0.00 C ATOM 269 O TYR A 20 -5.323 -2.273 1.483 1.00 0.00 O ATOM 270 CB TYR A 20 -6.171 1.031 0.854 1.00 0.00 C ATOM 271 CG TYR A 20 -6.905 0.439 -0.338 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.069 -0.334 -0.156 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.415 0.654 -1.642 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.735 -0.880 -1.270 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.076 0.116 -2.763 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.246 -0.651 -2.576 1.00 0.00 C ATOM 277 OH TYR A 20 -8.900 -1.181 -3.641 1.00 0.00 O ATOM 0 HA TYR A 20 -6.691 -0.407 2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.795 1.811 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.262 1.514 0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.451 -0.508 0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.519 1.240 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.624 -1.477 -1.126 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.691 0.289 -3.757 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.437 -0.930 -4.467 1.00 0.00 H new ATOM 287 N ALA A 21 -3.772 -0.770 0.864 1.00 0.00 N ATOM 288 CA ALA A 21 -2.792 -1.711 0.337 1.00 0.00 C ATOM 289 C ALA A 21 -2.407 -2.752 1.395 1.00 0.00 C ATOM 290 O ALA A 21 -2.249 -3.910 1.037 1.00 0.00 O ATOM 291 CB ALA A 21 -1.570 -0.931 -0.168 1.00 0.00 C ATOM 0 H ALA A 21 -3.468 0.201 0.785 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.225 -2.260 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.832 -1.628 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.878 -0.242 -0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.132 -0.368 0.656 1.00 0.00 H new ATOM 297 N ALA A 22 -2.324 -2.367 2.680 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.271 3.798 1.00 0.00 C ATOM 299 C ALA A 22 -3.229 -4.175 4.116 1.00 0.00 C ATOM 300 O ALA A 22 -3.013 -5.368 4.256 1.00 0.00 O ATOM 301 CB ALA A 22 -1.664 -2.514 5.076 1.00 0.00 C ATOM 0 H ALA A 22 -2.453 -1.398 2.972 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.199 -3.878 3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.466 -3.227 5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.771 -1.917 4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.485 -1.859 5.369 1.00 0.00 H new ATOM 307 N ASP A 23 -4.454 -3.652 4.215 1.00 0.00 N ATOM 308 CA ASP A 23 -5.674 -4.442 4.387 1.00 0.00 C ATOM 309 C ASP A 23 -5.763 -5.477 3.278 1.00 0.00 C ATOM 310 O ASP A 23 -5.978 -6.652 3.568 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.560 4.374 1.00 0.00 C ATOM 312 CG ASP A 23 -7.610 -3.346 5.744 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.182 -3.967 6.744 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.596 -2.582 5.774 1.00 0.00 O ATOM 0 H ASP A 23 -4.628 -2.648 4.177 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.621 -4.930 5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.686 -2.586 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.673 -4.011 3.701 1.00 0.00 H new ATOM 319 N LEU A 24 -5.534 -5.057 2.026 1.00 0.00 N ATOM 320 CA LEU A 24 -5.548 -5.973 0.892 1.00 0.00 C ATOM 321 C LEU A 24 -4.400 -6.990 0.990 1.00 0.00 C ATOM 322 O LEU A 24 -4.643 -8.177 0.800 1.00 0.00 O ATOM 323 CB LEU A 24 -5.552 -5.210 -0.445 1.00 0.00 C ATOM 324 CG LEU A 24 -6.786 -4.317 -0.707 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.028 -4.180 -2.215 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.087 -4.800 -0.051 1.00 0.00 C ATOM 0 H LEU A 24 -5.337 -4.087 1.780 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.477 -6.542 0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.660 -4.585 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.473 -5.935 -1.255 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.539 -3.360 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.900 -3.549 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.154 -3.728 -2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.202 -5.166 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.895 -4.109 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.336 -5.793 -0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.956 -4.841 1.030 1.00 0.00 H new ATOM 338 N ARG A 25 -3.189 -6.560 1.370 1.00 0.00 N ATOM 339 CA ARG A 25 -2.045 -7.447 1.640 1.00 0.00 C ATOM 340 C ARG A 25 -2.339 -8.455 2.749 1.00 0.00 C ATOM 341 O ARG A 25 -2.004 -9.621 2.595 1.00 0.00 O ATOM 342 CB ARG A 25 -0.795 -6.613 1.982 1.00 0.00 C ATOM 343 CG ARG A 25 0.252 -6.580 0.854 1.00 0.00 C ATOM 344 CD ARG A 25 1.448 -7.498 1.159 1.00 0.00 C ATOM 345 NE ARG A 25 1.500 -8.679 0.281 1.00 0.00 N ATOM 346 CZ ARG A 25 2.151 -9.809 0.540 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.849 -9.968 1.640 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.113 -10.809 -0.307 1.00 0.00 N ATOM 0 H ARG A 25 -2.972 -5.572 1.501 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.857 -8.021 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.101 -5.592 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.334 -7.018 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.213 -6.888 -0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.604 -5.558 0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.372 -6.930 1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.393 -7.825 2.197 1.00 0.00 H new ATOM 0 HE ARG A 25 0.993 -8.626 -0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.902 -9.213 2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.338 -10.847 1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.581 -10.724 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.616 -11.672 -0.100 1.00 0.00 H new ATOM 362 N HIS A 26 -2.958 -8.018 3.851 1.00 0.00 N ATOM 363 CA HIS A 26 -3.301 -8.832 5.010 1.00 0.00 C ATOM 364 C HIS A 26 -4.362 -9.859 4.629 1.00 0.00 C ATOM 365 O HIS A 26 -4.145 -11.056 4.817 1.00 0.00 O ATOM 366 CB HIS A 26 -3.774 -7.943 6.167 1.00 0.00 C ATOM 367 CG HIS A 26 -3.802 -8.683 7.479 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.711 -8.923 8.280 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.894 -9.244 8.087 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.133 -9.628 9.343 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.457 -9.836 9.278 1.00 0.00 N ATOM 0 H HIS A 26 -3.244 -7.045 3.959 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.414 -9.368 5.346 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.114 -7.080 6.253 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.771 -7.561 5.946 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.908 -9.232 7.715 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.494 -9.979 10.140 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.032 -10.328 9.962 1.00 0.00 H new ATOM 378 N TYR A 27 -5.468 -9.395 4.029 1.00 0.00 N ATOM 379 CA TYR A 27 -6.494 -10.255 3.451 1.00 0.00 C ATOM 380 C TYR A 27 -5.878 -11.291 2.532 1.00 0.00 C ATOM 381 O TYR A 27 -6.091 -12.470 2.768 1.00 0.00 O ATOM 382 CB TYR A 27 -7.558 -9.450 2.685 1.00 0.00 C ATOM 383 CG TYR A 27 -8.917 -9.473 3.334 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.634 -10.685 3.399 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.470 -8.292 3.849 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.922 -10.707 3.969 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.755 -8.308 4.434 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.478 -9.522 4.496 1.00 0.00 C ATOM 389 OH TYR A 27 -12.693 -9.569 5.095 1.00 0.00 O ATOM 0 H TYR A 27 -5.671 -8.400 3.934 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.986 -10.760 4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.225 -8.416 2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.642 -9.846 1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.197 -11.594 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.912 -7.369 3.798 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.483 -11.629 4.003 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.183 -7.399 4.831 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.939 -8.673 5.407 1.00 0.00 H new ATOM 399 N ILE A 28 -5.119 -10.884 1.504 1.00 0.00 N ATOM 400 CA ILE A 28 -4.505 -11.826 0.565 1.00 0.00 C ATOM 401 C ILE A 28 -3.691 -12.866 1.318 1.00 0.00 C ATOM 402 O ILE A 28 -3.907 -14.049 1.088 1.00 0.00 O ATOM 403 CB ILE A 28 -3.722 -11.097 -0.554 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.201 -11.558 -1.942 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.189 -11.186 -0.455 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.799 -10.575 -3.054 1.00 0.00 C ATOM 0 H ILE A 28 -4.917 -9.904 1.304 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.292 -12.370 0.042 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.950 -10.041 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.783 -12.541 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.285 -11.668 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.739 -10.643 -1.286 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.859 -10.747 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.882 -12.231 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.160 -10.944 -4.014 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.239 -9.598 -2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.713 -10.485 -3.085 1.00 0.00 H new