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 -4.927 0.818 3.173 1.00 0.00 N ATOM 267 CA TYR A 20 -5.714 0.066 2.183 1.00 0.00 C ATOM 268 C TYR A 20 -4.908 -1.080 1.567 1.00 0.00 C ATOM 269 O TYR A 20 -5.312 -2.242 1.620 1.00 0.00 O ATOM 270 CB TYR A 20 -6.195 1.030 1.090 1.00 0.00 C ATOM 271 CG TYR A 20 -7.003 0.374 -0.005 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.373 0.122 0.195 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.386 0.013 -1.220 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.134 -0.492 -0.815 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.153 -0.582 -2.247 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.528 -0.833 -2.044 1.00 0.00 C ATOM 277 OH TYR A 20 -9.251 -1.465 -3.010 1.00 0.00 O ATOM 0 HA TYR A 20 -6.570 -0.381 2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.798 1.812 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.328 1.517 0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.841 0.401 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.331 0.191 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.181 -0.703 -0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.688 -0.844 -3.186 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.682 -1.625 -3.792 1.00 0.00 H new ATOM 287 N ALA A 21 -3.723 -0.754 1.041 1.00 0.00 N ATOM 288 CA ALA A 21 -2.775 -1.710 0.493 1.00 0.00 C ATOM 289 C ALA A 21 -2.388 -2.768 1.537 1.00 0.00 C ATOM 290 O ALA A 21 -2.186 -3.918 1.157 1.00 0.00 O ATOM 291 CB ALA A 21 -1.548 -0.957 -0.041 1.00 0.00 C ATOM 0 H ALA A 21 -3.395 0.210 0.987 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.240 -2.246 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.834 -1.670 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.859 -0.262 -0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.079 -0.403 0.772 1.00 0.00 H new ATOM 297 N ALA A 22 -2.354 -2.406 2.827 1.00 0.00 N ATOM 298 CA ALA A 22 -2.099 -3.313 3.952 1.00 0.00 C ATOM 299 C ALA A 22 -3.291 -4.233 4.212 1.00 0.00 C ATOM 300 O ALA A 22 -3.090 -5.430 4.342 1.00 0.00 O ATOM 301 CB ALA A 22 -1.770 -2.549 5.238 1.00 0.00 C ATOM 0 H ALA A 22 -2.508 -1.443 3.124 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.236 -3.915 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.588 -3.258 6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.879 -1.940 5.082 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.608 -1.904 5.503 1.00 0.00 H new ATOM 307 N ASP A 23 -4.515 -3.698 4.280 1.00 0.00 N ATOM 308 CA ASP A 23 -5.744 -4.480 4.430 1.00 0.00 C ATOM 309 C ASP A 23 -5.828 -5.527 3.319 1.00 0.00 C ATOM 310 O ASP A 23 -6.018 -6.711 3.600 1.00 0.00 O ATOM 311 CB ASP A 23 -6.980 -3.556 4.411 1.00 0.00 C ATOM 312 CG ASP A 23 -7.989 -3.945 5.492 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.763 -3.517 6.648 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.956 -4.663 5.162 1.00 0.00 O ATOM 0 H ASP A 23 -4.681 -2.693 4.231 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.725 -4.992 5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.665 -2.523 4.561 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.457 -3.605 3.432 1.00 0.00 H new ATOM 319 N LEU A 24 -5.589 -5.103 2.066 1.00 0.00 N ATOM 320 CA LEU A 24 -5.592 -6.009 0.922 1.00 0.00 C ATOM 321 C LEU A 24 -4.450 -7.025 0.991 1.00 0.00 C ATOM 322 O LEU A 24 -4.670 -8.203 0.717 1.00 0.00 O ATOM 323 CB LEU A 24 -5.577 -5.218 -0.397 1.00 0.00 C ATOM 324 CG LEU A 24 -6.801 -4.316 -0.650 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.999 -4.185 -2.163 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.124 -4.804 -0.042 1.00 0.00 C ATOM 0 H LEU A 24 -5.391 -4.131 1.827 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.517 -6.584 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.681 -4.597 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.493 -5.925 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.574 -3.372 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.862 -3.550 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.109 -3.741 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.167 -5.172 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.917 -4.096 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.375 -5.782 -0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.020 -4.882 1.040 1.00 0.00 H new ATOM 338 N ARG A 25 -3.250 -6.608 1.429 1.00 0.00 N ATOM 339 CA ARG A 25 -2.113 -7.495 1.708 1.00 0.00 C ATOM 340 C ARG A 25 -2.431 -8.521 2.794 1.00 0.00 C ATOM 341 O ARG A 25 -2.090 -9.686 2.634 1.00 0.00 O ATOM 342 CB ARG A 25 -0.876 -6.663 2.115 1.00 0.00 C ATOM 343 CG ARG A 25 0.180 -6.576 1.000 1.00 0.00 C ATOM 344 CD ARG A 25 1.428 -7.411 1.333 1.00 0.00 C ATOM 345 NE ARG A 25 1.693 -8.463 0.334 1.00 0.00 N ATOM 346 CZ ARG A 25 2.851 -9.096 0.174 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.920 -8.772 0.859 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.955 -10.078 -0.689 1.00 0.00 N ATOM 0 H ARG A 25 -3.041 -5.625 1.602 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.901 -8.045 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.195 -5.656 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.424 -7.104 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.252 -6.925 0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.467 -5.535 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.294 -6.752 1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.302 -7.870 2.313 1.00 0.00 H new ATOM 0 HE ARG A 25 0.926 -8.726 -0.284 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.879 -8.013 1.540 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.793 -9.278 0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.145 -10.359 -1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.846 -10.560 -0.808 1.00 0.00 H new ATOM 362 N HIS A 26 -3.077 -8.097 3.880 1.00 0.00 N ATOM 363 CA HIS A 26 -3.467 -8.942 4.996 1.00 0.00 C ATOM 364 C HIS A 26 -4.505 -9.964 4.554 1.00 0.00 C ATOM 365 O HIS A 26 -4.307 -11.158 4.760 1.00 0.00 O ATOM 366 CB HIS A 26 -3.993 -8.085 6.156 1.00 0.00 C ATOM 367 CG HIS A 26 -4.182 -8.901 7.408 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.195 -9.223 8.315 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.335 -9.514 7.815 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.750 -10.013 9.248 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.047 -10.219 8.986 1.00 0.00 N ATOM 0 H HIS A 26 -3.350 -7.122 4.006 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.590 -9.485 5.347 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.295 -7.271 6.353 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.941 -7.629 5.871 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.294 -9.462 7.321 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.222 -10.426 10.095 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.698 -10.781 9.535 1.00 0.00 H new ATOM 378 N TYR A 27 -5.577 -9.499 3.890 1.00 0.00 N ATOM 379 CA TYR A 27 -6.591 -10.345 3.264 1.00 0.00 C ATOM 380 C TYR A 27 -5.943 -11.389 2.369 1.00 0.00 C ATOM 381 O TYR A 27 -6.133 -12.573 2.613 1.00 0.00 O ATOM 382 CB TYR A 27 -7.608 -9.514 2.474 1.00 0.00 C ATOM 383 CG TYR A 27 -9.038 -9.707 2.922 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.404 -9.380 4.240 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.011 -10.171 2.011 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.743 -9.496 4.650 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.354 -10.271 2.414 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.726 -9.917 3.728 1.00 0.00 C ATOM 389 OH TYR A 27 -13.034 -9.933 4.096 1.00 0.00 O ATOM 0 H TYR A 27 -5.761 -8.502 3.775 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.130 -10.857 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.349 -8.459 2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.531 -9.772 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.654 -9.039 4.939 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.725 -10.448 1.007 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.020 -9.264 5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.102 -10.619 1.717 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.581 -10.247 3.346 1.00 0.00 H new ATOM 399 N ILE A 28 -5.144 -10.982 1.375 1.00 0.00 N ATOM 400 CA ILE A 28 -4.456 -11.927 0.493 1.00 0.00 C ATOM 401 C ILE A 28 -3.668 -12.948 1.301 1.00 0.00 C ATOM 402 O ILE A 28 -3.875 -14.138 1.113 1.00 0.00 O ATOM 403 CB ILE A 28 -3.631 -11.187 -0.587 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.021 -11.653 -2.004 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.100 -11.267 -0.425 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.741 -10.576 -3.066 1.00 0.00 C ATOM 0 H ILE A 28 -4.959 -10.002 1.163 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.196 -12.504 -0.062 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.892 -10.139 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.467 -12.559 -2.252 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.080 -11.912 -2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.619 -10.716 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.812 -10.832 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.784 -12.310 -0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.031 -10.949 -4.048 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.315 -9.679 -2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.678 -10.336 -3.069 1.00 0.00 H new