USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -9.735 7.287 0.830 1.00 44.23 N ATOM 316 CA TYR A 26 -9.943 6.291 1.867 1.00 61.02 C ATOM 317 C TYR A 26 -10.231 4.917 1.258 1.00 42.23 C ATOM 318 O TYR A 26 -9.726 3.903 1.737 1.00 1.44 O ATOM 319 CB TYR A 26 -11.170 6.753 2.655 1.00 3.33 C ATOM 320 CG TYR A 26 -12.391 5.845 2.495 1.00 4.25 C ATOM 321 CD1 TYR A 26 -12.346 4.543 2.949 1.00 21.40 C ATOM 322 CD2 TYR A 26 -13.537 6.329 1.898 1.00 62.34 C ATOM 323 CE1 TYR A 26 -13.495 3.688 2.799 1.00 60.15 C ATOM 324 CE2 TYR A 26 -14.686 5.474 1.747 1.00 1.02 C ATOM 325 CZ TYR A 26 -14.608 4.196 2.205 1.00 73.20 C ATOM 326 OH TYR A 26 -15.694 3.389 2.063 1.00 64.41 O ATOM 0 HA TYR A 26 -9.055 6.197 2.492 1.00 61.02 H new ATOM 0 HB2 TYR A 26 -10.909 6.811 3.712 1.00 3.33 H new ATOM 0 HB3 TYR A 26 -11.435 7.761 2.336 1.00 3.33 H new ATOM 0 HD1 TYR A 26 -11.449 4.165 3.417 1.00 21.40 H new ATOM 0 HD2 TYR A 26 -13.572 7.349 1.544 1.00 62.34 H new ATOM 0 HE1 TYR A 26 -13.473 2.667 3.150 1.00 60.15 H new ATOM 0 HE2 TYR A 26 -15.589 5.839 1.281 1.00 1.02 H new ATOM 0 HH TYR A 26 -16.415 3.886 1.623 1.00 64.41 H new ATOM 336 N ALA A 27 -11.041 4.928 0.210 1.00 54.23 N ATOM 337 CA ALA A 27 -11.403 3.696 -0.470 1.00 25.20 C ATOM 338 C ALA A 27 -10.239 3.248 -1.358 1.00 15.24 C ATOM 339 O ALA A 27 -10.288 2.174 -1.956 1.00 2.53 O ATOM 340 CB ALA A 27 -12.693 3.910 -1.264 1.00 20.43 C ATOM 0 H ALA A 27 -11.457 5.771 -0.185 1.00 54.23 H new ATOM 0 HA ALA A 27 -11.593 2.901 0.251 1.00 25.20 H new ATOM 0 HB1 ALA A 27 -12.964 2.986 -1.774 1.00 20.43 H new ATOM 0 HB2 ALA A 27 -13.495 4.198 -0.584 1.00 20.43 H new ATOM 0 HB3 ALA A 27 -12.540 4.699 -2.000 1.00 20.43 H new ATOM 346 N LYS A 28 -9.221 4.094 -1.415 1.00 53.11 N ATOM 347 CA LYS A 28 -8.048 3.799 -2.220 1.00 2.14 C ATOM 348 C LYS A 28 -7.047 3.003 -1.381 1.00 23.54 C ATOM 349 O LYS A 28 -6.249 2.238 -1.920 1.00 61.53 O ATOM 350 CB LYS A 28 -7.468 5.085 -2.813 1.00 23.25 C ATOM 351 CG LYS A 28 -6.751 5.908 -1.741 1.00 1.25 C ATOM 352 CD LYS A 28 -5.413 6.438 -2.260 1.00 10.51 C ATOM 353 CE LYS A 28 -5.054 7.768 -1.593 1.00 53.14 C ATOM 354 NZ LYS A 28 -5.267 8.892 -2.532 1.00 41.42 N ATOM 0 H LYS A 28 -9.184 4.983 -0.917 1.00 53.11 H new ATOM 0 HA LYS A 28 -8.318 3.176 -3.072 1.00 2.14 H new ATOM 0 HB2 LYS A 28 -6.771 4.838 -3.614 1.00 23.25 H new ATOM 0 HB3 LYS A 28 -8.268 5.678 -3.257 1.00 23.25 H new ATOM 0 HG2 LYS A 28 -7.382 6.742 -1.435 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.584 5.293 -0.857 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -4.628 5.707 -2.067 1.00 10.51 H new ATOM 0 HD3 LYS A 28 -5.465 6.571 -3.341 1.00 10.51 H new ATOM 0 HE2 LYS A 28 -5.664 7.911 -0.701 1.00 53.14 H new ATOM 0 HE3 LYS A 28 -4.014 7.750 -1.268 1.00 53.14 H new ATOM 0 HZ1 LYS A 28 -5.019 9.787 -2.064 1.00 41.42 H new ATOM 0 HZ2 LYS A 28 -4.667 8.762 -3.371 1.00 41.42 H new ATOM 0 HZ3 LYS A 28 -6.266 8.918 -2.822 1.00 41.42 H new ATOM 367 N ARG A 29 -7.121 3.209 -0.074 1.00 54.40 N ATOM 368 CA ARG A 29 -6.232 2.520 0.845 1.00 44.01 C ATOM 369 C ARG A 29 -6.897 1.249 1.375 1.00 34.41 C ATOM 370 O ARG A 29 -6.257 0.203 1.475 1.00 44.41 O ATOM 371 CB ARG A 29 -5.853 3.419 2.024 1.00 73.13 C ATOM 372 CG ARG A 29 -5.512 4.832 1.548 1.00 44.41 C ATOM 373 CD ARG A 29 -4.393 4.804 0.505 1.00 45.22 C ATOM 374 NE ARG A 29 -3.771 6.143 0.393 1.00 21.43 N ATOM 375 CZ ARG A 29 -2.504 6.357 -0.021 1.00 70.43 C ATOM 376 NH1 ARG A 29 -1.712 5.320 -0.368 1.00 31.43 N ATOM 377 NH2 ARG A 29 -2.051 7.595 -0.083 1.00 33.02 N ATOM 0 H ARG A 29 -7.784 3.844 0.370 1.00 54.40 H new ATOM 0 HA ARG A 29 -5.327 2.259 0.297 1.00 44.01 H new ATOM 0 HB2 ARG A 29 -6.678 3.460 2.735 1.00 73.13 H new ATOM 0 HB3 ARG A 29 -4.999 2.993 2.551 1.00 73.13 H new ATOM 0 HG2 ARG A 29 -6.399 5.300 1.122 1.00 44.41 H new ATOM 0 HG3 ARG A 29 -5.207 5.442 2.398 1.00 44.41 H new ATOM 0 HD2 ARG A 29 -3.641 4.067 0.786 1.00 45.22 H new ATOM 0 HD3 ARG A 29 -4.793 4.498 -0.462 1.00 45.22 H new ATOM 0 HE ARG A 29 -4.335 6.955 0.644 1.00 21.43 H new ATOM 0 HH11 ARG A 29 -2.070 4.366 -0.318 1.00 31.43 H new ATOM 0 HH12 ARG A 29 -0.756 5.491 -0.680 1.00 31.43 H new ATOM 0 HH21 ARG A 29 -2.656 8.373 0.180 1.00 33.02 H new ATOM 0 HH22 ARG A 29 -1.096 7.774 -0.394 1.00 33.02 H new ATOM 390 N ILE A 30 -8.175 1.380 1.701 1.00 21.41 N ATOM 391 CA ILE A 30 -8.934 0.254 2.219 1.00 55.15 C ATOM 392 C ILE A 30 -8.511 -1.021 1.487 1.00 51.05 C ATOM 393 O ILE A 30 -8.181 -2.023 2.119 1.00 63.15 O ATOM 394 CB ILE A 30 -10.436 0.539 2.139 1.00 4.14 C ATOM 395 CG1 ILE A 30 -10.805 1.770 2.970 1.00 24.00 C ATOM 396 CG2 ILE A 30 -11.249 -0.691 2.545 1.00 34.33 C ATOM 397 CD1 ILE A 30 -11.709 1.388 4.144 1.00 43.42 C ATOM 0 H ILE A 30 -8.704 2.248 1.616 1.00 21.41 H new ATOM 0 HA ILE A 30 -8.717 0.102 3.276 1.00 55.15 H new ATOM 0 HB ILE A 30 -10.687 0.763 1.102 1.00 4.14 H new ATOM 0 HG12 ILE A 30 -9.898 2.246 3.344 1.00 24.00 H new ATOM 0 HG13 ILE A 30 -11.311 2.501 2.339 1.00 24.00 H new ATOM 0 HG21 ILE A 30 -12.313 -0.462 2.480 1.00 34.33 H new ATOM 0 HG22 ILE A 30 -11.014 -1.519 1.876 1.00 34.33 H new ATOM 0 HG23 ILE A 30 -11.000 -0.970 3.569 1.00 34.33 H new ATOM 0 HD11 ILE A 30 -11.956 2.281 4.718 1.00 43.42 H new ATOM 0 HD12 ILE A 30 -12.625 0.935 3.765 1.00 43.42 H new ATOM 0 HD13 ILE A 30 -11.190 0.676 4.786 1.00 43.42 H new ATOM 409 N ALA A 31 -8.535 -0.942 0.164 1.00 1.42 N ATOM 410 CA ALA A 31 -8.158 -2.077 -0.661 1.00 3.14 C ATOM 411 C ALA A 31 -6.812 -2.625 -0.181 1.00 73.41 C ATOM 412 O ALA A 31 -6.684 -3.819 0.086 1.00 34.23 O ATOM 413 CB ALA A 31 -8.124 -1.652 -2.130 1.00 2.31 C ATOM 0 H ALA A 31 -8.810 -0.109 -0.357 1.00 1.42 H new ATOM 0 HA ALA A 31 -8.892 -2.878 -0.571 1.00 3.14 H new ATOM 0 HB1 ALA A 31 -7.841 -2.504 -2.749 1.00 2.31 H new ATOM 0 HB2 ALA A 31 -9.110 -1.298 -2.429 1.00 2.31 H new ATOM 0 HB3 ALA A 31 -7.396 -0.851 -2.260 1.00 2.31 H new ATOM 419 N GLU A 32 -5.843 -1.727 -0.087 1.00 21.20 N ATOM 420 CA GLU A 32 -4.512 -2.106 0.356 1.00 62.24 C ATOM 421 C GLU A 32 -4.597 -2.957 1.624 1.00 25.51 C ATOM 422 O GLU A 32 -4.102 -4.083 1.655 1.00 61.34 O ATOM 423 CB GLU A 32 -3.637 -0.872 0.581 1.00 2.33 C ATOM 424 CG GLU A 32 -3.563 -0.013 -0.683 1.00 34.00 C ATOM 425 CD GLU A 32 -2.137 0.486 -0.925 1.00 15.23 C ATOM 426 OE1 GLU A 32 -1.810 1.626 -0.564 1.00 13.53 O ATOM 427 OE2 GLU A 32 -1.356 -0.358 -1.509 1.00 52.54 O ATOM 0 H GLU A 32 -5.953 -0.738 -0.310 1.00 21.20 H new ATOM 0 HA GLU A 32 -4.046 -2.703 -0.428 1.00 62.24 H new ATOM 0 HB2 GLU A 32 -4.040 -0.281 1.403 1.00 2.33 H new ATOM 0 HB3 GLU A 32 -2.634 -1.182 0.873 1.00 2.33 H new ATOM 0 HG2 GLU A 32 -3.899 -0.594 -1.542 1.00 34.00 H new ATOM 0 HG3 GLU A 32 -4.238 0.837 -0.589 1.00 34.00 H new ATOM 435 N ALA A 33 -5.227 -2.387 2.640 1.00 31.12 N ATOM 436 CA ALA A 33 -5.383 -3.080 3.908 1.00 0.41 C ATOM 437 C ALA A 33 -5.991 -4.461 3.658 1.00 31.23 C ATOM 438 O ALA A 33 -5.439 -5.473 4.087 1.00 64.23 O ATOM 439 CB ALA A 33 -6.235 -2.230 4.853 1.00 40.32 C ATOM 0 H ALA A 33 -5.636 -1.453 2.611 1.00 31.12 H new ATOM 0 HA ALA A 33 -4.415 -3.228 4.386 1.00 0.41 H new ATOM 0 HB1 ALA A 33 -6.352 -2.750 5.804 1.00 40.32 H new ATOM 0 HB2 ALA A 33 -5.745 -1.271 5.021 1.00 40.32 H new ATOM 0 HB3 ALA A 33 -7.216 -2.063 4.408 1.00 40.32 H new ATOM 445 N MET A 34 -7.121 -4.459 2.966 1.00 43.20 N ATOM 446 CA MET A 34 -7.810 -5.699 2.654 1.00 61.40 C ATOM 447 C MET A 34 -6.946 -6.599 1.768 1.00 42.23 C ATOM 448 O MET A 34 -7.262 -7.771 1.571 1.00 22.25 O ATOM 449 CB MET A 34 -9.125 -5.387 1.937 1.00 44.24 C ATOM 450 CG MET A 34 -10.099 -4.664 2.869 1.00 74.32 C ATOM 451 SD MET A 34 -10.736 -5.803 4.087 1.00 54.20 S ATOM 452 CE MET A 34 -10.451 -4.858 5.574 1.00 44.30 C ATOM 0 H MET A 34 -7.577 -3.618 2.613 1.00 43.20 H new ATOM 0 HA MET A 34 -8.011 -6.225 3.587 1.00 61.40 H new ATOM 0 HB2 MET A 34 -8.928 -4.769 1.061 1.00 44.24 H new ATOM 0 HB3 MET A 34 -9.577 -6.312 1.580 1.00 44.24 H new ATOM 0 HG2 MET A 34 -9.594 -3.834 3.364 1.00 74.32 H new ATOM 0 HG3 MET A 34 -10.920 -4.239 2.292 1.00 74.32 H new ATOM 0 HE1 MET A 34 -10.794 -5.427 6.438 1.00 44.30 H new ATOM 0 HE2 MET A 34 -9.386 -4.652 5.675 1.00 44.30 H new ATOM 0 HE3 MET A 34 -10.999 -3.917 5.518 1.00 44.30 H new ATOM 462 N ALA A 35 -5.872 -6.015 1.256 1.00 60.31 N ATOM 463 CA ALA A 35 -4.960 -6.749 0.395 1.00 30.31 C ATOM 464 C ALA A 35 -3.911 -7.456 1.256 1.00 45.44 C ATOM 465 O ALA A 35 -2.750 -7.048 1.286 1.00 54.25 O ATOM 466 CB ALA A 35 -4.333 -5.791 -0.620 1.00 31.13 C ATOM 0 H ALA A 35 -5.613 -5.042 1.421 1.00 60.31 H new ATOM 0 HA ALA A 35 -5.495 -7.514 -0.167 1.00 30.31 H new ATOM 0 HB1 ALA A 35 -3.649 -6.342 -1.266 1.00 31.13 H new ATOM 0 HB2 ALA A 35 -5.118 -5.338 -1.225 1.00 31.13 H new ATOM 0 HB3 ALA A 35 -3.785 -5.010 -0.093 1.00 31.13 H new