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 -4.690 0.768 2.868 1.00 0.00 N ATOM 267 CA TYR A 20 -5.441 0.124 1.784 1.00 0.00 C ATOM 268 C TYR A 20 -4.681 -1.088 1.255 1.00 0.00 C ATOM 269 O TYR A 20 -5.170 -2.208 1.330 1.00 0.00 O ATOM 270 CB TYR A 20 -5.679 1.137 0.652 1.00 0.00 C ATOM 271 CG TYR A 20 -6.499 0.613 -0.514 1.00 0.00 C ATOM 272 CD1 TYR A 20 -7.907 0.665 -0.456 1.00 0.00 C ATOM 273 CD2 TYR A 20 -5.867 0.119 -1.674 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.684 0.250 -1.555 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.637 -0.316 -2.769 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.046 -0.232 -2.720 1.00 0.00 C ATOM 277 OH TYR A 20 -8.777 -0.636 -3.792 1.00 0.00 O ATOM 0 HA TYR A 20 -6.402 -0.216 2.171 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.181 2.011 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.713 1.473 0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.393 1.026 0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.789 0.074 -1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.762 0.300 -1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.150 -0.714 -3.647 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.175 -0.936 -4.504 1.00 0.00 H new ATOM 287 N ALA A 21 -3.454 -0.858 0.766 1.00 0.00 N ATOM 288 CA ALA A 21 -2.618 -1.933 0.226 1.00 0.00 C ATOM 289 C ALA A 21 -2.443 -3.058 1.240 1.00 0.00 C ATOM 290 O ALA A 21 -2.418 -4.220 0.850 1.00 0.00 O ATOM 291 CB ALA A 21 -1.264 -1.362 -0.223 1.00 0.00 C ATOM 0 H ALA A 21 -3.021 0.065 0.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.116 -2.364 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.645 -2.165 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.425 -0.608 -0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.760 -0.907 0.630 1.00 0.00 H new ATOM 297 N ALA A 22 -2.389 -2.704 2.531 1.00 0.00 N ATOM 298 CA ALA A 22 -2.299 -3.605 3.665 1.00 0.00 C ATOM 299 C ALA A 22 -3.616 -4.333 3.932 1.00 0.00 C ATOM 300 O ALA A 22 -3.559 -5.530 4.115 1.00 0.00 O ATOM 301 CB ALA A 22 -1.854 -2.838 4.916 1.00 0.00 C ATOM 0 H ALA A 22 -2.409 -1.725 2.817 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.555 -4.362 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.790 -3.525 5.760 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.877 -2.389 4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.578 -2.055 5.139 1.00 0.00 H new ATOM 307 N ASP A 23 -4.778 -3.668 3.925 1.00 0.00 N ATOM 308 CA ASP A 23 -6.102 -4.285 4.055 1.00 0.00 C ATOM 309 C ASP A 23 -6.258 -5.365 2.988 1.00 0.00 C ATOM 310 O ASP A 23 -6.565 -6.513 3.319 1.00 0.00 O ATOM 311 CB ASP A 23 -7.226 -3.219 3.924 1.00 0.00 C ATOM 312 CG ASP A 23 -8.328 -3.327 4.994 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.997 -3.650 6.152 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.503 -3.047 4.653 1.00 0.00 O ATOM 0 H ASP A 23 -4.823 -2.654 3.826 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.190 -4.737 5.043 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.778 -2.227 3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.683 -3.308 2.938 1.00 0.00 H new ATOM 319 N LEU A 24 -5.945 -5.022 1.726 1.00 0.00 N ATOM 320 CA LEU A 24 -5.954 -5.985 0.627 1.00 0.00 C ATOM 321 C LEU A 24 -4.946 -7.105 0.872 1.00 0.00 C ATOM 322 O LEU A 24 -5.341 -8.264 0.880 1.00 0.00 O ATOM 323 CB LEU A 24 -5.710 -5.308 -0.734 1.00 0.00 C ATOM 324 CG LEU A 24 -6.965 -4.602 -1.240 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.988 -3.122 -0.862 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.095 -4.694 -2.765 1.00 0.00 C ATOM 0 H LEU A 24 -5.682 -4.077 1.448 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.950 -6.426 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.897 -4.587 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.393 -6.055 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.798 -5.116 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.900 -2.663 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.959 -3.023 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.121 -2.622 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.001 -4.179 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.228 -4.227 -3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.148 -5.741 -3.063 1.00 0.00 H new ATOM 338 N ARG A 25 -3.667 -6.768 1.091 1.00 0.00 N ATOM 339 CA ARG A 25 -2.623 -7.759 1.399 1.00 0.00 C ATOM 340 C ARG A 25 -3.023 -8.670 2.548 1.00 0.00 C ATOM 341 O ARG A 25 -2.870 -9.860 2.411 1.00 0.00 O ATOM 342 CB ARG A 25 -1.265 -7.088 1.681 1.00 0.00 C ATOM 343 CG ARG A 25 -0.278 -7.263 0.512 1.00 0.00 C ATOM 344 CD ARG A 25 0.809 -8.285 0.882 1.00 0.00 C ATOM 345 NE ARG A 25 1.445 -8.863 -0.315 1.00 0.00 N ATOM 346 CZ ARG A 25 2.607 -9.509 -0.360 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.369 -9.632 0.705 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.019 -10.058 -1.478 1.00 0.00 N ATOM 0 H ARG A 25 -3.327 -5.807 1.060 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.512 -8.380 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.418 -6.025 1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.832 -7.513 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.812 -7.596 -0.378 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.181 -6.305 0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.567 -7.803 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.370 -9.082 1.481 1.00 0.00 H new ATOM 0 HE ARG A 25 0.944 -8.757 -1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.073 -9.227 1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.256 -10.133 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.447 -9.991 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.911 -10.552 -1.505 1.00 0.00 H new ATOM 362 N HIS A 26 -3.556 -8.149 3.643 1.00 0.00 N ATOM 363 CA HIS A 26 -3.991 -8.920 4.799 1.00 0.00 C ATOM 364 C HIS A 26 -5.080 -9.912 4.378 1.00 0.00 C ATOM 365 O HIS A 26 -4.908 -11.115 4.533 1.00 0.00 O ATOM 366 CB HIS A 26 -4.448 -7.944 5.894 1.00 0.00 C ATOM 367 CG HIS A 26 -4.436 -8.522 7.282 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.324 -8.648 8.081 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.526 -8.910 8.009 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.736 -9.127 9.270 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.071 -9.276 9.274 1.00 0.00 N ATOM 0 H HIS A 26 -3.703 -7.146 3.755 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.175 -9.515 5.209 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.803 -7.065 5.873 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.458 -7.604 5.663 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.550 -8.929 7.667 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.086 -9.358 10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.643 -9.596 10.055 1.00 0.00 H new ATOM 378 N TYR A 27 -6.136 -9.419 3.711 1.00 0.00 N ATOM 379 CA TYR A 27 -7.248 -10.203 3.158 1.00 0.00 C ATOM 380 C TYR A 27 -6.886 -11.075 1.932 1.00 0.00 C ATOM 381 O TYR A 27 -7.766 -11.488 1.173 1.00 0.00 O ATOM 382 CB TYR A 27 -8.423 -9.245 2.866 1.00 0.00 C ATOM 383 CG TYR A 27 -9.739 -9.676 3.475 1.00 0.00 C ATOM 384 CD1 TYR A 27 -10.572 -10.581 2.794 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.138 -9.135 4.714 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.813 -10.951 3.350 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.372 -9.509 5.279 1.00 0.00 C ATOM 388 CZ TYR A 27 -12.214 -10.409 4.593 1.00 0.00 C ATOM 389 OH TYR A 27 -13.416 -10.748 5.131 1.00 0.00 O ATOM 0 H TYR A 27 -6.241 -8.420 3.536 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.534 -10.938 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.170 -8.253 3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.546 -9.157 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.261 -10.992 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.498 -8.434 5.229 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.455 -11.646 2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.673 -9.108 6.235 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.533 -10.287 5.988 1.00 0.00 H new ATOM 399 N ILE A 28 -5.598 -11.364 1.734 1.00 0.00 N ATOM 400 CA ILE A 28 -5.063 -12.173 0.635 1.00 0.00 C ATOM 401 C ILE A 28 -3.915 -13.053 1.134 1.00 0.00 C ATOM 402 O ILE A 28 -3.930 -14.251 0.898 1.00 0.00 O ATOM 403 CB ILE A 28 -4.699 -11.260 -0.566 1.00 0.00 C ATOM 404 CG1 ILE A 28 -5.425 -11.706 -1.854 1.00 0.00 C ATOM 405 CG2 ILE A 28 -3.187 -11.095 -0.831 1.00 0.00 C ATOM 406 CD1 ILE A 28 -5.587 -10.565 -2.870 1.00 0.00 C ATOM 0 H ILE A 28 -4.868 -11.027 2.361 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.821 -12.864 0.266 1.00 0.00 H new ATOM 0 HB ILE A 28 -5.051 -10.272 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.868 -12.522 -2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.408 -12.098 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.037 -10.440 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.709 -10.659 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.745 -12.070 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -6.104 -10.936 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -6.168 -9.759 -2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.604 -10.189 -3.155 1.00 0.00 H new