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 -4.708 0.795 3.061 1.00 0.00 N ATOM 267 CA TYR A 20 -5.439 0.091 2.006 1.00 0.00 C ATOM 268 C TYR A 20 -4.592 -1.050 1.438 1.00 0.00 C ATOM 269 O TYR A 20 -5.045 -2.195 1.396 1.00 0.00 O ATOM 270 CB TYR A 20 -5.827 1.087 0.911 1.00 0.00 C ATOM 271 CG TYR A 20 -7.215 1.678 1.008 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.326 0.960 0.536 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.398 2.961 1.544 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.616 1.518 0.612 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.679 3.530 1.630 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.794 2.803 1.168 1.00 0.00 C ATOM 277 OH TYR A 20 -11.037 3.343 1.284 1.00 0.00 O ATOM 0 HA TYR A 20 -6.346 -0.347 2.422 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.105 1.904 0.920 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.733 0.589 -0.054 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.190 -0.024 0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.542 3.519 1.895 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.468 0.964 0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.809 4.518 2.047 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.971 4.233 1.689 1.00 0.00 H new ATOM 287 N ALA A 21 -3.338 -0.757 1.085 1.00 0.00 N ATOM 288 CA ALA A 21 -2.402 -1.783 0.620 1.00 0.00 C ATOM 289 C ALA A 21 -2.111 -2.844 1.696 1.00 0.00 C ATOM 290 O ALA A 21 -1.875 -3.995 1.348 1.00 0.00 O ATOM 291 CB ALA A 21 -1.116 -1.126 0.087 1.00 0.00 C ATOM 0 H ALA A 21 -2.947 0.185 1.113 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.875 -2.320 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.428 -1.899 -0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.363 -0.465 -0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.646 -0.548 0.883 1.00 0.00 H new ATOM 297 N ALA A 22 -2.169 -2.492 2.982 1.00 0.00 N ATOM 298 CA ALA A 22 -1.950 -3.390 4.120 1.00 0.00 C ATOM 299 C ALA A 22 -3.154 -4.302 4.389 1.00 0.00 C ATOM 300 O ALA A 22 -2.965 -5.505 4.538 1.00 0.00 O ATOM 301 CB ALA A 22 -1.614 -2.575 5.374 1.00 0.00 C ATOM 0 H ALA A 22 -2.378 -1.537 3.272 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.110 -4.036 3.865 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.453 -3.250 6.214 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.710 -1.993 5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.440 -1.902 5.603 1.00 0.00 H new ATOM 307 N ASP A 23 -4.377 -3.762 4.426 1.00 0.00 N ATOM 308 CA ASP A 23 -5.618 -4.534 4.521 1.00 0.00 C ATOM 309 C ASP A 23 -5.689 -5.547 3.383 1.00 0.00 C ATOM 310 O ASP A 23 -5.887 -6.738 3.632 1.00 0.00 O ATOM 311 CB ASP A 23 -6.848 -3.605 4.471 1.00 0.00 C ATOM 312 CG ASP A 23 -7.528 -3.437 5.831 1.00 0.00 C ATOM 313 OD1 ASP A 23 -6.802 -3.303 6.849 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.778 -3.469 5.839 1.00 0.00 O ATOM 0 H ASP A 23 -4.534 -2.755 4.390 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.622 -5.061 5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.542 -2.626 4.101 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.569 -4.004 3.758 1.00 0.00 H new ATOM 319 N LEU A 24 -5.469 -5.085 2.142 1.00 0.00 N ATOM 320 CA LEU A 24 -5.466 -5.971 0.991 1.00 0.00 C ATOM 321 C LEU A 24 -4.342 -7.011 1.087 1.00 0.00 C ATOM 322 O LEU A 24 -4.585 -8.174 0.775 1.00 0.00 O ATOM 323 CB LEU A 24 -5.445 -5.161 -0.312 1.00 0.00 C ATOM 324 CG LEU A 24 -6.713 -4.314 -0.603 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.839 -4.043 -2.102 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.023 -4.939 -0.098 1.00 0.00 C ATOM 0 H LEU A 24 -5.293 -4.105 1.921 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.393 -6.544 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.583 -4.494 -0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.293 -5.850 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.572 -3.387 -0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.733 -3.448 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.961 -3.498 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.913 -4.989 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.858 -4.282 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.172 -5.908 -0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.970 -5.071 0.983 1.00 0.00 H new ATOM 338 N ARG A 25 -3.156 -6.647 1.602 1.00 0.00 N ATOM 339 CA ARG A 25 -2.057 -7.578 1.906 1.00 0.00 C ATOM 340 C ARG A 25 -2.430 -8.620 2.946 1.00 0.00 C ATOM 341 O ARG A 25 -2.098 -9.788 2.767 1.00 0.00 O ATOM 342 CB ARG A 25 -0.819 -6.800 2.381 1.00 0.00 C ATOM 343 CG ARG A 25 0.291 -6.678 1.332 1.00 0.00 C ATOM 344 CD ARG A 25 1.505 -7.562 1.659 1.00 0.00 C ATOM 345 NE ARG A 25 1.452 -8.890 1.010 1.00 0.00 N ATOM 346 CZ ARG A 25 2.504 -9.657 0.747 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.708 -9.348 1.179 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.371 -10.751 0.037 1.00 0.00 N ATOM 0 H ARG A 25 -2.930 -5.677 1.823 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.837 -8.110 0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.128 -5.800 2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.414 -7.291 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.104 -6.955 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.610 -5.638 1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.414 -7.049 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.569 -7.695 2.739 1.00 0.00 H new ATOM 0 HE ARG A 25 0.534 -9.245 0.743 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.850 -8.502 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.499 -9.955 0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.454 -11.020 -0.319 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.185 -11.333 -0.160 1.00 0.00 H new ATOM 362 N HIS A 26 -3.077 -8.211 4.038 1.00 0.00 N ATOM 363 CA HIS A 26 -3.512 -9.098 5.111 1.00 0.00 C ATOM 364 C HIS A 26 -4.563 -10.071 4.587 1.00 0.00 C ATOM 365 O HIS A 26 -4.383 -11.276 4.735 1.00 0.00 O ATOM 366 CB HIS A 26 -4.043 -8.286 6.298 1.00 0.00 C ATOM 367 CG HIS A 26 -4.203 -9.139 7.533 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.208 -9.434 8.440 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.332 -9.804 7.929 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.730 -10.261 9.360 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.019 -10.513 9.091 1.00 0.00 N ATOM 0 H HIS A 26 -3.317 -7.233 4.202 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.658 -9.677 5.464 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.360 -7.463 6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.004 -7.843 6.035 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.291 -9.784 7.433 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.187 -10.667 10.200 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.649 -11.107 9.630 1.00 0.00 H new ATOM 378 N TYR A 27 -5.611 -9.561 3.921 1.00 0.00 N ATOM 379 CA TYR A 27 -6.620 -10.372 3.242 1.00 0.00 C ATOM 380 C TYR A 27 -5.971 -11.388 2.322 1.00 0.00 C ATOM 381 O TYR A 27 -6.202 -12.579 2.484 1.00 0.00 O ATOM 382 CB TYR A 27 -7.620 -9.491 2.481 1.00 0.00 C ATOM 383 CG TYR A 27 -9.039 -9.584 2.988 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.756 -10.788 2.849 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.653 -8.466 3.586 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.089 -10.878 3.289 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.985 -8.553 4.045 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.704 -9.760 3.896 1.00 0.00 C ATOM 389 OH TYR A 27 -12.993 -9.848 4.312 1.00 0.00 O ATOM 0 H TYR A 27 -5.779 -8.558 3.841 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.176 -10.919 4.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.292 -8.453 2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.604 -9.770 1.427 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.279 -11.648 2.402 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.104 -7.542 3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.640 -11.798 3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.454 -7.698 4.509 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.268 -8.995 4.709 1.00 0.00 H new ATOM 399 N ILE A 28 -5.134 -10.952 1.366 1.00 0.00 N ATOM 400 CA ILE A 28 -4.455 -11.865 0.449 1.00 0.00 C ATOM 401 C ILE A 28 -3.651 -12.936 1.181 1.00 0.00 C ATOM 402 O ILE A 28 -3.730 -14.098 0.803 1.00 0.00 O ATOM 403 CB ILE A 28 -3.609 -11.089 -0.596 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.039 -11.454 -2.030 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.083 -11.203 -0.420 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.629 -10.376 -3.037 1.00 0.00 C ATOM 0 H ILE A 28 -4.915 -9.968 1.213 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.226 -12.402 -0.102 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.825 -10.037 -0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.590 -12.406 -2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.120 -11.589 -2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.583 -10.626 -1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.800 -10.815 0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.785 -12.249 -0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.950 -10.670 -4.036 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.099 -9.430 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.545 -10.259 -3.024 1.00 0.00 H new