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 -8.749 5.885 4.397 1.00 64.34 N ATOM 316 CA TYR A 26 -9.416 5.809 5.685 1.00 53.11 C ATOM 317 C TYR A 26 -10.368 4.613 5.740 1.00 75.33 C ATOM 318 O TYR A 26 -10.312 3.812 6.672 1.00 60.03 O ATOM 319 CB TYR A 26 -10.229 7.099 5.815 1.00 21.21 C ATOM 320 CG TYR A 26 -11.737 6.874 5.936 1.00 14.24 C ATOM 321 CD1 TYR A 26 -12.251 6.220 7.037 1.00 33.15 C ATOM 322 CD2 TYR A 26 -12.584 7.326 4.945 1.00 74.03 C ATOM 323 CE1 TYR A 26 -13.671 6.009 7.152 1.00 71.53 C ATOM 324 CE2 TYR A 26 -14.004 7.115 5.059 1.00 72.42 C ATOM 325 CZ TYR A 26 -14.477 6.466 6.157 1.00 55.23 C ATOM 326 OH TYR A 26 -15.818 6.267 6.265 1.00 74.45 O ATOM 0 HA TYR A 26 -8.688 5.690 6.488 1.00 53.11 H new ATOM 0 HB2 TYR A 26 -9.882 7.648 6.691 1.00 21.21 H new ATOM 0 HB3 TYR A 26 -10.034 7.728 4.946 1.00 21.21 H new ATOM 0 HD1 TYR A 26 -11.588 5.866 7.813 1.00 33.15 H new ATOM 0 HD2 TYR A 26 -12.182 7.838 4.083 1.00 74.03 H new ATOM 0 HE1 TYR A 26 -14.086 5.499 8.009 1.00 71.53 H new ATOM 0 HE2 TYR A 26 -14.678 7.464 4.291 1.00 72.42 H new ATOM 0 HH TYR A 26 -16.269 6.647 5.482 1.00 74.45 H new ATOM 336 N ALA A 27 -11.221 4.529 4.729 1.00 31.01 N ATOM 337 CA ALA A 27 -12.184 3.444 4.650 1.00 33.24 C ATOM 338 C ALA A 27 -11.439 2.115 4.512 1.00 24.12 C ATOM 339 O ALA A 27 -12.026 1.048 4.685 1.00 13.45 O ATOM 340 CB ALA A 27 -13.145 3.697 3.487 1.00 40.01 C ATOM 0 H ALA A 27 -11.265 5.195 3.958 1.00 31.01 H new ATOM 0 HA ALA A 27 -12.781 3.394 5.561 1.00 33.24 H new ATOM 0 HB1 ALA A 27 -13.867 2.883 3.428 1.00 40.01 H new ATOM 0 HB2 ALA A 27 -13.671 4.638 3.648 1.00 40.01 H new ATOM 0 HB3 ALA A 27 -12.582 3.751 2.555 1.00 40.01 H new ATOM 346 N LYS A 28 -10.155 2.223 4.201 1.00 32.34 N ATOM 347 CA LYS A 28 -9.323 1.043 4.038 1.00 31.20 C ATOM 348 C LYS A 28 -8.752 0.634 5.397 1.00 13.35 C ATOM 349 O LYS A 28 -8.836 -0.530 5.785 1.00 22.03 O ATOM 350 CB LYS A 28 -8.255 1.284 2.970 1.00 44.51 C ATOM 351 CG LYS A 28 -7.267 0.117 2.908 1.00 13.21 C ATOM 352 CD LYS A 28 -6.721 -0.064 1.491 1.00 64.04 C ATOM 353 CE LYS A 28 -5.575 0.912 1.216 1.00 53.53 C ATOM 354 NZ LYS A 28 -4.809 0.490 0.022 1.00 22.54 N ATOM 0 H LYS A 28 -9.671 3.109 4.058 1.00 32.34 H new ATOM 0 HA LYS A 28 -9.919 0.205 3.677 1.00 31.20 H new ATOM 0 HB2 LYS A 28 -8.731 1.414 1.998 1.00 44.51 H new ATOM 0 HB3 LYS A 28 -7.719 2.208 3.189 1.00 44.51 H new ATOM 0 HG2 LYS A 28 -6.443 0.296 3.599 1.00 13.21 H new ATOM 0 HG3 LYS A 28 -7.760 -0.800 3.231 1.00 13.21 H new ATOM 0 HD2 LYS A 28 -6.371 -1.088 1.361 1.00 64.04 H new ATOM 0 HD3 LYS A 28 -7.520 0.094 0.767 1.00 64.04 H new ATOM 0 HE2 LYS A 28 -5.973 1.915 1.064 1.00 53.53 H new ATOM 0 HE3 LYS A 28 -4.914 0.959 2.081 1.00 53.53 H new ATOM 0 HZ1 LYS A 28 -4.035 1.163 -0.150 1.00 22.54 H new ATOM 0 HZ2 LYS A 28 -4.413 -0.459 0.181 1.00 22.54 H new ATOM 0 HZ3 LYS A 28 -5.439 0.468 -0.805 1.00 22.54 H new ATOM 367 N ARG A 29 -8.185 1.615 6.084 1.00 1.11 N ATOM 368 CA ARG A 29 -7.600 1.372 7.392 1.00 15.31 C ATOM 369 C ARG A 29 -8.682 0.945 8.386 1.00 74.31 C ATOM 370 O ARG A 29 -8.505 -0.023 9.124 1.00 62.33 O ATOM 371 CB ARG A 29 -6.897 2.623 7.922 1.00 41.42 C ATOM 372 CG ARG A 29 -6.790 2.588 9.448 1.00 71.23 C ATOM 373 CD ARG A 29 -6.005 1.360 9.914 1.00 50.11 C ATOM 374 NE ARG A 29 -6.374 1.023 11.307 1.00 63.41 N ATOM 375 CZ ARG A 29 -5.575 0.345 12.158 1.00 5.34 C ATOM 376 NH1 ARG A 29 -4.353 -0.073 11.765 1.00 22.31 N ATOM 377 NH2 ARG A 29 -6.006 0.098 13.381 1.00 3.33 N ATOM 0 H ARG A 29 -8.118 2.580 5.759 1.00 1.11 H new ATOM 0 HA ARG A 29 -6.865 0.574 7.283 1.00 15.31 H new ATOM 0 HB2 ARG A 29 -5.901 2.697 7.486 1.00 41.42 H new ATOM 0 HB3 ARG A 29 -7.447 3.512 7.613 1.00 41.42 H new ATOM 0 HG2 ARG A 29 -6.299 3.494 9.803 1.00 71.23 H new ATOM 0 HG3 ARG A 29 -7.788 2.574 9.886 1.00 71.23 H new ATOM 0 HD2 ARG A 29 -6.214 0.514 9.259 1.00 50.11 H new ATOM 0 HD3 ARG A 29 -4.935 1.556 9.850 1.00 50.11 H new ATOM 0 HE ARG A 29 -7.289 1.322 11.645 1.00 63.41 H new ATOM 0 HH11 ARG A 29 -4.027 0.123 10.819 1.00 22.31 H new ATOM 0 HH12 ARG A 29 -3.756 -0.585 12.415 1.00 22.31 H new ATOM 0 HH21 ARG A 29 -6.930 0.418 13.670 1.00 3.33 H new ATOM 0 HH22 ARG A 29 -5.415 -0.413 14.037 1.00 3.33 H new ATOM 390 N ILE A 30 -9.780 1.687 8.373 1.00 44.20 N ATOM 391 CA ILE A 30 -10.890 1.397 9.264 1.00 71.00 C ATOM 392 C ILE A 30 -11.019 -0.118 9.434 1.00 31.04 C ATOM 393 O ILE A 30 -11.149 -0.612 10.554 1.00 52.54 O ATOM 394 CB ILE A 30 -12.169 2.071 8.763 1.00 72.41 C ATOM 395 CG1 ILE A 30 -12.024 3.594 8.766 1.00 70.33 C ATOM 396 CG2 ILE A 30 -13.384 1.609 9.570 1.00 13.11 C ATOM 397 CD1 ILE A 30 -13.009 4.237 9.744 1.00 30.42 C ATOM 0 H ILE A 30 -9.924 2.489 7.759 1.00 44.20 H new ATOM 0 HA ILE A 30 -10.704 1.815 10.254 1.00 71.00 H new ATOM 0 HB ILE A 30 -12.334 1.766 7.730 1.00 72.41 H new ATOM 0 HG12 ILE A 30 -11.005 3.865 9.040 1.00 70.33 H new ATOM 0 HG13 ILE A 30 -12.198 3.981 7.762 1.00 70.33 H new ATOM 0 HG21 ILE A 30 -14.280 2.103 9.194 1.00 13.11 H new ATOM 0 HG22 ILE A 30 -13.497 0.529 9.472 1.00 13.11 H new ATOM 0 HG23 ILE A 30 -13.242 1.865 10.620 1.00 13.11 H new ATOM 0 HD11 ILE A 30 -12.885 5.320 9.726 1.00 30.42 H new ATOM 0 HD12 ILE A 30 -14.028 3.984 9.453 1.00 30.42 H new ATOM 0 HD13 ILE A 30 -12.817 3.866 10.751 1.00 30.42 H new ATOM 409 N ALA A 31 -10.979 -0.814 8.308 1.00 44.34 N ATOM 410 CA ALA A 31 -11.089 -2.262 8.318 1.00 34.51 C ATOM 411 C ALA A 31 -10.265 -2.824 9.478 1.00 30.22 C ATOM 412 O ALA A 31 -10.795 -3.527 10.337 1.00 24.34 O ATOM 413 CB ALA A 31 -10.645 -2.818 6.964 1.00 63.51 C ATOM 0 H ALA A 31 -10.872 -0.401 7.381 1.00 44.34 H new ATOM 0 HA ALA A 31 -12.124 -2.567 8.471 1.00 34.51 H new ATOM 0 HB1 ALA A 31 -10.728 -3.905 6.972 1.00 63.51 H new ATOM 0 HB2 ALA A 31 -11.281 -2.412 6.178 1.00 63.51 H new ATOM 0 HB3 ALA A 31 -9.609 -2.534 6.776 1.00 63.51 H new ATOM 419 N GLU A 32 -8.982 -2.493 9.465 1.00 33.05 N ATOM 420 CA GLU A 32 -8.080 -2.956 10.506 1.00 45.32 C ATOM 421 C GLU A 32 -8.725 -2.787 11.883 1.00 74.24 C ATOM 422 O GLU A 32 -8.861 -3.754 12.631 1.00 52.11 O ATOM 423 CB GLU A 32 -6.739 -2.221 10.435 1.00 33.04 C ATOM 424 CG GLU A 32 -6.215 -2.174 8.999 1.00 64.10 C ATOM 425 CD GLU A 32 -4.685 -2.139 8.975 1.00 71.41 C ATOM 426 OE1 GLU A 32 -4.036 -2.991 9.600 1.00 2.34 O ATOM 427 OE2 GLU A 32 -4.172 -1.186 8.274 1.00 54.42 O ATOM 0 H GLU A 32 -8.546 -1.910 8.751 1.00 33.05 H new ATOM 0 HA GLU A 32 -7.886 -4.017 10.346 1.00 45.32 H new ATOM 0 HB2 GLU A 32 -6.856 -1.207 10.817 1.00 33.04 H new ATOM 0 HB3 GLU A 32 -6.012 -2.721 11.075 1.00 33.04 H new ATOM 0 HG2 GLU A 32 -6.571 -3.045 8.449 1.00 64.10 H new ATOM 0 HG3 GLU A 32 -6.611 -1.294 8.492 1.00 64.10 H new ATOM 435 N ALA A 33 -9.106 -1.552 12.175 1.00 35.50 N ATOM 436 CA ALA A 33 -9.735 -1.245 13.449 1.00 62.04 C ATOM 437 C ALA A 33 -10.901 -2.207 13.683 1.00 60.44 C ATOM 438 O ALA A 33 -10.941 -2.905 14.695 1.00 14.20 O ATOM 439 CB ALA A 33 -10.177 0.220 13.460 1.00 64.23 C ATOM 0 H ALA A 33 -8.991 -0.753 11.552 1.00 35.50 H new ATOM 0 HA ALA A 33 -9.028 -1.379 14.268 1.00 62.04 H new ATOM 0 HB1 ALA A 33 -10.649 0.451 14.415 1.00 64.23 H new ATOM 0 HB2 ALA A 33 -9.308 0.863 13.320 1.00 64.23 H new ATOM 0 HB3 ALA A 33 -10.889 0.391 12.653 1.00 64.23 H new ATOM 445 N MET A 34 -11.821 -2.215 12.729 1.00 0.52 N ATOM 446 CA MET A 34 -12.985 -3.080 12.819 1.00 42.13 C ATOM 447 C MET A 34 -12.573 -4.553 12.837 1.00 64.23 C ATOM 448 O MET A 34 -13.387 -5.426 13.134 1.00 2.24 O ATOM 449 CB MET A 34 -13.906 -2.822 11.625 1.00 40.13 C ATOM 450 CG MET A 34 -14.510 -1.418 11.691 1.00 2.44 C ATOM 451 SD MET A 34 -15.875 -1.394 12.841 1.00 71.01 S ATOM 452 CE MET A 34 -17.192 -0.885 11.748 1.00 24.32 C ATOM 0 H MET A 34 -11.784 -1.636 11.890 1.00 0.52 H new ATOM 0 HA MET A 34 -13.509 -2.857 13.748 1.00 42.13 H new ATOM 0 HB2 MET A 34 -13.345 -2.937 10.697 1.00 40.13 H new ATOM 0 HB3 MET A 34 -14.704 -3.565 11.610 1.00 40.13 H new ATOM 0 HG2 MET A 34 -13.750 -0.701 12.001 1.00 2.44 H new ATOM 0 HG3 MET A 34 -14.852 -1.113 10.702 1.00 2.44 H new ATOM 0 HE1 MET A 34 -18.125 -0.819 12.308 1.00 24.32 H new ATOM 0 HE2 MET A 34 -16.955 0.090 11.322 1.00 24.32 H new ATOM 0 HE3 MET A 34 -17.302 -1.615 10.946 1.00 24.32 H new ATOM 462 N ALA A 35 -11.309 -4.785 12.514 1.00 5.14 N ATOM 463 CA ALA A 35 -10.778 -6.138 12.490 1.00 53.42 C ATOM 464 C ALA A 35 -10.239 -6.494 13.876 1.00 23.53 C ATOM 465 O ALA A 35 -9.305 -5.861 14.365 1.00 45.23 O ATOM 466 CB ALA A 35 -9.708 -6.247 11.402 1.00 52.12 C ATOM 0 H ALA A 35 -10.637 -4.059 12.267 1.00 5.14 H new ATOM 0 HA ALA A 35 -11.563 -6.854 12.248 1.00 53.42 H new ATOM 0 HB1 ALA A 35 -9.310 -7.261 11.384 1.00 52.12 H new ATOM 0 HB2 ALA A 35 -10.149 -6.013 10.433 1.00 52.12 H new ATOM 0 HB3 ALA A 35 -8.902 -5.544 11.613 1.00 52.12 H new