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= -0.013 X(o=-0.013,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.804 0.708 2.777 1.00 0.00 N ATOM 267 CA TYR A 20 -5.583 0.001 1.758 1.00 0.00 C ATOM 268 C TYR A 20 -4.791 -1.166 1.163 1.00 0.00 C ATOM 269 O TYR A 20 -5.214 -2.319 1.231 1.00 0.00 O ATOM 270 CB TYR A 20 -6.008 0.993 0.661 1.00 0.00 C ATOM 271 CG TYR A 20 -6.867 0.391 -0.444 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.042 -0.318 -0.119 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.491 0.537 -1.793 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.828 -0.891 -1.125 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.281 -0.025 -2.809 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.447 -0.748 -2.476 1.00 0.00 C ATOM 277 OH TYR A 20 -9.183 -1.333 -3.451 1.00 0.00 O ATOM 0 HA TYR A 20 -6.473 -0.419 2.225 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.558 1.812 1.124 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.113 1.423 0.213 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.338 -0.420 0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.594 1.082 -2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.722 -1.440 -0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.997 0.096 -3.844 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.785 -1.136 -4.324 1.00 0.00 H new ATOM 287 N ALA A 21 -3.589 -0.865 0.656 1.00 0.00 N ATOM 288 CA ALA A 21 -2.679 -1.876 0.127 1.00 0.00 C ATOM 289 C ALA A 21 -2.265 -2.912 1.186 1.00 0.00 C ATOM 290 O ALA A 21 -2.017 -4.060 0.827 1.00 0.00 O ATOM 291 CB ALA A 21 -1.454 -1.175 -0.474 1.00 0.00 C ATOM 0 H ALA A 21 -3.225 0.086 0.603 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.202 -2.436 -0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.767 -1.921 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.773 -0.510 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.951 -0.595 0.300 1.00 0.00 H new ATOM 297 N ALA A 22 -2.228 -2.525 2.470 1.00 0.00 N ATOM 298 CA ALA A 22 -1.912 -3.381 3.614 1.00 0.00 C ATOM 299 C ALA A 22 -3.072 -4.316 3.970 1.00 0.00 C ATOM 300 O ALA A 22 -2.844 -5.513 4.094 1.00 0.00 O ATOM 301 CB ALA A 22 -1.521 -2.519 4.818 1.00 0.00 C ATOM 0 H ALA A 22 -2.427 -1.564 2.747 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.068 -4.013 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.287 -3.163 5.666 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.647 -1.918 4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.350 -1.862 5.079 1.00 0.00 H new ATOM 307 N ASP A 23 -4.300 -3.802 4.102 1.00 0.00 N ATOM 308 CA ASP A 23 -5.510 -4.587 4.335 1.00 0.00 C ATOM 309 C ASP A 23 -5.636 -5.650 3.245 1.00 0.00 C ATOM 310 O ASP A 23 -5.788 -6.832 3.542 1.00 0.00 O ATOM 311 CB ASP A 23 -6.757 -3.674 4.338 1.00 0.00 C ATOM 312 CG ASP A 23 -7.749 -3.984 5.464 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.776 -5.145 5.934 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.496 -3.048 5.822 1.00 0.00 O ATOM 0 H ASP A 23 -4.481 -2.800 4.048 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.442 -5.071 5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.435 -2.636 4.425 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.268 -3.770 3.380 1.00 0.00 H new ATOM 319 N LEU A 24 -5.481 -5.241 1.971 1.00 0.00 N ATOM 320 CA LEU A 24 -5.520 -6.175 0.850 1.00 0.00 C ATOM 321 C LEU A 24 -4.364 -7.182 0.911 1.00 0.00 C ATOM 322 O LEU A 24 -4.591 -8.365 0.671 1.00 0.00 O ATOM 323 CB LEU A 24 -5.581 -5.418 -0.486 1.00 0.00 C ATOM 324 CG LEU A 24 -6.849 -4.549 -0.714 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.122 -4.344 -2.209 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.117 -5.082 -0.031 1.00 0.00 C ATOM 0 H LEU A 24 -5.328 -4.269 1.702 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.435 -6.763 0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.705 -4.774 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.510 -6.143 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.617 -3.595 -0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.015 -3.732 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.271 -3.842 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.274 -5.312 -2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.952 -4.415 -0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.343 -6.078 -0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.957 -5.132 1.046 1.00 0.00 H new ATOM 338 N ARG A 25 -3.156 -6.760 1.311 1.00 0.00 N ATOM 339 CA ARG A 25 -2.008 -7.647 1.572 1.00 0.00 C ATOM 340 C ARG A 25 -2.258 -8.633 2.713 1.00 0.00 C ATOM 341 O ARG A 25 -1.809 -9.773 2.626 1.00 0.00 O ATOM 342 CB ARG A 25 -0.757 -6.802 1.880 1.00 0.00 C ATOM 343 CG ARG A 25 0.250 -6.732 0.718 1.00 0.00 C ATOM 344 CD ARG A 25 1.477 -7.614 0.998 1.00 0.00 C ATOM 345 NE ARG A 25 1.246 -9.024 0.632 1.00 0.00 N ATOM 346 CZ ARG A 25 1.947 -10.072 1.044 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.882 -9.949 1.957 1.00 0.00 N ATOM 348 NH2 ARG A 25 1.734 -11.261 0.534 1.00 0.00 N ATOM 0 H ARG A 25 -2.943 -5.775 1.466 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.855 -8.239 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.069 -5.790 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.258 -7.216 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.231 -7.055 -0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.566 -5.700 0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.332 -7.231 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.733 -7.552 2.056 1.00 0.00 H new ATOM 0 HE ARG A 25 0.469 -9.212 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.081 -9.035 2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.410 -10.768 2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.023 -11.387 -0.187 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.279 -12.060 0.858 1.00 0.00 H new ATOM 362 N HIS A 26 -2.956 -8.213 3.770 1.00 0.00 N ATOM 363 CA HIS A 26 -3.310 -9.032 4.922 1.00 0.00 C ATOM 364 C HIS A 26 -4.386 -10.052 4.538 1.00 0.00 C ATOM 365 O HIS A 26 -4.191 -11.249 4.742 1.00 0.00 O ATOM 366 CB HIS A 26 -3.771 -8.130 6.073 1.00 0.00 C ATOM 367 CG HIS A 26 -3.925 -8.892 7.364 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.942 -9.069 8.315 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.041 -9.556 7.794 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.460 -9.839 9.288 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.730 -10.162 9.013 1.00 0.00 N ATOM 0 H HIS A 26 -3.301 -7.256 3.846 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.435 -9.589 5.256 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.051 -7.324 6.212 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.722 -7.666 5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.991 -9.603 7.283 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.924 -10.154 10.171 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.349 -10.738 9.583 1.00 0.00 H new ATOM 378 N TYR A 27 -5.487 -9.587 3.932 1.00 0.00 N ATOM 379 CA TYR A 27 -6.554 -10.424 3.398 1.00 0.00 C ATOM 380 C TYR A 27 -5.997 -11.488 2.459 1.00 0.00 C ATOM 381 O TYR A 27 -6.265 -12.666 2.654 1.00 0.00 O ATOM 382 CB TYR A 27 -7.602 -9.577 2.652 1.00 0.00 C ATOM 383 CG TYR A 27 -9.012 -9.775 3.154 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.422 -9.134 4.340 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.917 -10.572 2.424 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.752 -9.258 4.782 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.246 -10.698 2.865 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.673 -10.031 4.027 1.00 0.00 C ATOM 389 OH TYR A 27 -12.971 -10.109 4.420 1.00 0.00 O ATOM 0 H TYR A 27 -5.658 -8.590 3.799 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.035 -10.915 4.244 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.337 -8.524 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.566 -9.823 1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.716 -8.548 4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.591 -11.083 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.070 -8.768 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.942 -11.309 2.309 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.469 -10.676 3.795 1.00 0.00 H new ATOM 399 N ILE A 28 -5.190 -11.104 1.459 1.00 0.00 N ATOM 400 CA ILE A 28 -4.563 -12.078 0.563 1.00 0.00 C ATOM 401 C ILE A 28 -3.749 -13.108 1.341 1.00 0.00 C ATOM 402 O ILE A 28 -3.874 -14.289 1.066 1.00 0.00 O ATOM 403 CB ILE A 28 -3.744 -11.380 -0.545 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.191 -11.867 -1.938 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.211 -11.496 -0.394 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.774 -10.895 -3.055 1.00 0.00 C ATOM 0 H ILE A 28 -4.959 -10.132 1.254 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.356 -12.630 0.058 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.961 -10.318 -0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.760 -12.849 -2.133 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.274 -11.987 -1.949 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.724 -10.975 -1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.904 -11.048 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.923 -12.547 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.111 -11.281 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.227 -9.920 -2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.689 -10.795 -3.064 1.00 0.00 H new