USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 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 160:sc= 0 (180deg=-0.746) USER MOD ----------------------------------------------------------------- ATOM 315 N TYR A 26 -10.755 5.106 0.559 1.00 64.24 N ATOM 316 CA TYR A 26 -11.190 4.605 1.851 1.00 32.51 C ATOM 317 C TYR A 26 -11.236 3.075 1.859 1.00 51.20 C ATOM 318 O TYR A 26 -10.976 2.448 2.885 1.00 52.13 O ATOM 319 CB TYR A 26 -12.606 5.146 2.058 1.00 1.41 C ATOM 320 CG TYR A 26 -13.703 4.088 1.928 1.00 63.23 C ATOM 321 CD1 TYR A 26 -13.790 3.067 2.852 1.00 11.14 C ATOM 322 CD2 TYR A 26 -14.605 4.153 0.885 1.00 2.41 C ATOM 323 CE1 TYR A 26 -14.822 2.071 2.730 1.00 74.35 C ATOM 324 CE2 TYR A 26 -15.637 3.157 0.762 1.00 10.02 C ATOM 325 CZ TYR A 26 -15.695 2.165 1.690 1.00 21.25 C ATOM 326 OH TYR A 26 -16.670 1.224 1.574 1.00 22.35 O ATOM 0 HA TYR A 26 -10.503 4.920 2.636 1.00 32.51 H new ATOM 0 HB2 TYR A 26 -12.669 5.600 3.047 1.00 1.41 H new ATOM 0 HB3 TYR A 26 -12.791 5.937 1.332 1.00 1.41 H new ATOM 0 HD1 TYR A 26 -13.083 3.015 3.667 1.00 11.14 H new ATOM 0 HD2 TYR A 26 -14.536 4.951 0.161 1.00 2.41 H new ATOM 0 HE1 TYR A 26 -14.902 1.268 3.447 1.00 74.35 H new ATOM 0 HE2 TYR A 26 -16.349 3.197 -0.049 1.00 10.02 H new ATOM 0 HH TYR A 26 -17.220 1.418 0.786 1.00 22.35 H new ATOM 336 N ALA A 27 -11.569 2.519 0.703 1.00 3.04 N ATOM 337 CA ALA A 27 -11.652 1.075 0.564 1.00 0.02 C ATOM 338 C ALA A 27 -10.262 0.467 0.760 1.00 44.24 C ATOM 339 O ALA A 27 -9.982 -0.131 1.798 1.00 43.54 O ATOM 340 CB ALA A 27 -12.254 0.727 -0.799 1.00 12.24 C ATOM 0 H ALA A 27 -11.784 3.042 -0.146 1.00 3.04 H new ATOM 0 HA ALA A 27 -12.306 0.653 1.327 1.00 0.02 H new ATOM 0 HB1 ALA A 27 -12.316 -0.356 -0.903 1.00 12.24 H new ATOM 0 HB2 ALA A 27 -13.253 1.157 -0.876 1.00 12.24 H new ATOM 0 HB3 ALA A 27 -11.623 1.132 -1.590 1.00 12.24 H new ATOM 346 N LYS A 28 -9.427 0.641 -0.255 1.00 30.14 N ATOM 347 CA LYS A 28 -8.073 0.117 -0.208 1.00 25.25 C ATOM 348 C LYS A 28 -7.517 0.277 1.209 1.00 34.02 C ATOM 349 O LYS A 28 -6.850 -0.619 1.723 1.00 33.53 O ATOM 350 CB LYS A 28 -7.207 0.772 -1.285 1.00 44.51 C ATOM 351 CG LYS A 28 -7.196 2.295 -1.129 1.00 70.51 C ATOM 352 CD LYS A 28 -6.024 2.916 -1.892 1.00 32.32 C ATOM 353 CE LYS A 28 -4.714 2.741 -1.121 1.00 52.21 C ATOM 354 NZ LYS A 28 -3.583 3.315 -1.884 1.00 73.24 N ATOM 0 H LYS A 28 -9.663 1.137 -1.114 1.00 30.14 H new ATOM 0 HA LYS A 28 -8.070 -0.949 -0.434 1.00 25.25 H new ATOM 0 HB2 LYS A 28 -6.189 0.389 -1.221 1.00 44.51 H new ATOM 0 HB3 LYS A 28 -7.585 0.507 -2.272 1.00 44.51 H new ATOM 0 HG2 LYS A 28 -8.135 2.709 -1.498 1.00 70.51 H new ATOM 0 HG3 LYS A 28 -7.126 2.555 -0.073 1.00 70.51 H new ATOM 0 HD2 LYS A 28 -5.937 2.451 -2.874 1.00 32.32 H new ATOM 0 HD3 LYS A 28 -6.214 3.976 -2.057 1.00 32.32 H new ATOM 0 HE2 LYS A 28 -4.789 3.228 -0.149 1.00 52.21 H new ATOM 0 HE3 LYS A 28 -4.534 1.682 -0.934 1.00 52.21 H new ATOM 0 HZ1 LYS A 28 -2.702 3.188 -1.347 1.00 73.24 H new ATOM 0 HZ2 LYS A 28 -3.502 2.832 -2.801 1.00 73.24 H new ATOM 0 HZ3 LYS A 28 -3.749 4.330 -2.041 1.00 73.24 H new ATOM 367 N ARG A 29 -7.813 1.425 1.800 1.00 15.31 N ATOM 368 CA ARG A 29 -7.352 1.714 3.147 1.00 13.43 C ATOM 369 C ARG A 29 -8.007 0.761 4.149 1.00 60.44 C ATOM 370 O ARG A 29 -7.323 0.155 4.972 1.00 34.25 O ATOM 371 CB ARG A 29 -7.675 3.157 3.542 1.00 5.00 C ATOM 372 CG ARG A 29 -7.194 4.139 2.472 1.00 64.25 C ATOM 373 CD ARG A 29 -5.682 4.028 2.266 1.00 45.22 C ATOM 374 NE ARG A 29 -5.188 5.196 1.502 1.00 70.32 N ATOM 375 CZ ARG A 29 -5.190 6.462 1.969 1.00 11.15 C ATOM 376 NH1 ARG A 29 -5.661 6.735 3.205 1.00 41.52 N ATOM 377 NH2 ARG A 29 -4.725 7.429 1.201 1.00 51.14 N ATOM 0 H ARG A 29 -8.367 2.166 1.371 1.00 15.31 H new ATOM 0 HA ARG A 29 -6.271 1.577 3.163 1.00 13.43 H new ATOM 0 HB2 ARG A 29 -8.750 3.267 3.685 1.00 5.00 H new ATOM 0 HB3 ARG A 29 -7.201 3.392 4.495 1.00 5.00 H new ATOM 0 HG2 ARG A 29 -7.708 3.939 1.532 1.00 64.25 H new ATOM 0 HG3 ARG A 29 -7.451 5.157 2.766 1.00 64.25 H new ATOM 0 HD2 ARG A 29 -5.178 3.975 3.231 1.00 45.22 H new ATOM 0 HD3 ARG A 29 -5.446 3.108 1.732 1.00 45.22 H new ATOM 0 HE ARG A 29 -4.823 5.033 0.563 1.00 70.32 H new ATOM 0 HH11 ARG A 29 -6.018 5.982 3.792 1.00 41.52 H new ATOM 0 HH12 ARG A 29 -5.659 7.695 3.551 1.00 41.52 H new ATOM 0 HH21 ARG A 29 -4.371 7.214 0.269 1.00 51.14 H new ATOM 0 HH22 ARG A 29 -4.720 8.391 1.539 1.00 51.14 H new ATOM 390 N ILE A 30 -9.324 0.657 4.045 1.00 63.14 N ATOM 391 CA ILE A 30 -10.078 -0.213 4.931 1.00 53.12 C ATOM 392 C ILE A 30 -9.291 -1.504 5.163 1.00 73.35 C ATOM 393 O ILE A 30 -8.938 -1.825 6.296 1.00 21.12 O ATOM 394 CB ILE A 30 -11.489 -0.442 4.384 1.00 64.05 C ATOM 395 CG1 ILE A 30 -12.308 0.849 4.423 1.00 54.34 C ATOM 396 CG2 ILE A 30 -12.185 -1.586 5.124 1.00 41.40 C ATOM 397 CD1 ILE A 30 -13.533 0.694 5.327 1.00 40.24 C ATOM 0 H ILE A 30 -9.888 1.161 3.361 1.00 63.14 H new ATOM 0 HA ILE A 30 -10.211 0.258 5.905 1.00 53.12 H new ATOM 0 HB ILE A 30 -11.406 -0.739 3.338 1.00 64.05 H new ATOM 0 HG12 ILE A 30 -11.686 1.668 4.785 1.00 54.34 H new ATOM 0 HG13 ILE A 30 -12.627 1.112 3.414 1.00 54.34 H new ATOM 0 HG21 ILE A 30 -13.186 -1.728 4.716 1.00 41.40 H new ATOM 0 HG22 ILE A 30 -11.609 -2.503 5.000 1.00 41.40 H new ATOM 0 HG23 ILE A 30 -12.257 -1.343 6.184 1.00 41.40 H new ATOM 0 HD11 ILE A 30 -14.098 1.626 5.337 1.00 40.24 H new ATOM 0 HD12 ILE A 30 -14.165 -0.109 4.949 1.00 40.24 H new ATOM 0 HD13 ILE A 30 -13.210 0.455 6.340 1.00 40.24 H new ATOM 409 N ALA A 31 -9.040 -2.210 4.070 1.00 23.41 N ATOM 410 CA ALA A 31 -8.301 -3.460 4.140 1.00 0.30 C ATOM 411 C ALA A 31 -7.151 -3.312 5.139 1.00 75.21 C ATOM 412 O ALA A 31 -7.043 -4.090 6.085 1.00 32.25 O ATOM 413 CB ALA A 31 -7.813 -3.843 2.742 1.00 63.23 C ATOM 0 H ALA A 31 -9.335 -1.941 3.131 1.00 23.41 H new ATOM 0 HA ALA A 31 -8.943 -4.267 4.494 1.00 0.30 H new ATOM 0 HB1 ALA A 31 -7.259 -4.780 2.794 1.00 63.23 H new ATOM 0 HB2 ALA A 31 -8.669 -3.964 2.078 1.00 63.23 H new ATOM 0 HB3 ALA A 31 -7.163 -3.058 2.356 1.00 63.23 H new ATOM 419 N GLU A 32 -6.322 -2.309 4.894 1.00 51.52 N ATOM 420 CA GLU A 32 -5.185 -2.049 5.760 1.00 23.00 C ATOM 421 C GLU A 32 -5.625 -2.040 7.225 1.00 25.14 C ATOM 422 O GLU A 32 -5.065 -2.762 8.050 1.00 41.44 O ATOM 423 CB GLU A 32 -4.499 -0.734 5.385 1.00 10.44 C ATOM 424 CG GLU A 32 -4.015 -0.761 3.934 1.00 34.31 C ATOM 425 CD GLU A 32 -2.575 -0.257 3.827 1.00 64.53 C ATOM 426 OE1 GLU A 32 -1.649 -1.061 3.642 1.00 61.44 O ATOM 427 OE2 GLU A 32 -2.434 1.020 3.941 1.00 23.34 O ATOM 0 H GLU A 32 -6.415 -1.666 4.108 1.00 51.52 H new ATOM 0 HA GLU A 32 -4.459 -2.850 5.624 1.00 23.00 H new ATOM 0 HB2 GLU A 32 -5.193 0.095 5.525 1.00 10.44 H new ATOM 0 HB3 GLU A 32 -3.654 -0.558 6.051 1.00 10.44 H new ATOM 0 HG2 GLU A 32 -4.078 -1.777 3.545 1.00 34.31 H new ATOM 0 HG3 GLU A 32 -4.667 -0.142 3.318 1.00 34.31 H new ATOM 435 N ALA A 33 -6.623 -1.215 7.505 1.00 21.44 N ATOM 436 CA ALA A 33 -7.144 -1.103 8.857 1.00 33.10 C ATOM 437 C ALA A 33 -7.494 -2.497 9.382 1.00 64.23 C ATOM 438 O ALA A 33 -7.063 -2.881 10.468 1.00 31.21 O ATOM 439 CB ALA A 33 -8.348 -0.159 8.863 1.00 34.21 C ATOM 0 H ALA A 33 -7.085 -0.618 6.819 1.00 21.44 H new ATOM 0 HA ALA A 33 -6.393 -0.679 9.524 1.00 33.10 H new ATOM 0 HB1 ALA A 33 -8.739 -0.075 9.877 1.00 34.21 H new ATOM 0 HB2 ALA A 33 -8.040 0.825 8.510 1.00 34.21 H new ATOM 0 HB3 ALA A 33 -9.123 -0.554 8.207 1.00 34.21 H new ATOM 445 N MET A 34 -8.270 -3.217 8.586 1.00 55.35 N ATOM 446 CA MET A 34 -8.683 -4.560 8.956 1.00 5.11 C ATOM 447 C MET A 34 -7.471 -5.482 9.112 1.00 53.34 C ATOM 448 O MET A 34 -7.589 -6.582 9.648 1.00 71.41 O ATOM 449 CB MET A 34 -9.617 -5.122 7.883 1.00 53.40 C ATOM 450 CG MET A 34 -10.937 -4.348 7.846 1.00 43.13 C ATOM 451 SD MET A 34 -12.289 -5.463 7.510 1.00 72.23 S ATOM 452 CE MET A 34 -12.422 -5.265 5.741 1.00 70.43 C ATOM 0 H MET A 34 -8.624 -2.895 7.685 1.00 55.35 H new ATOM 0 HA MET A 34 -9.204 -4.509 9.912 1.00 5.11 H new ATOM 0 HB2 MET A 34 -9.132 -5.068 6.908 1.00 53.40 H new ATOM 0 HB3 MET A 34 -9.814 -6.175 8.083 1.00 53.40 H new ATOM 0 HG2 MET A 34 -11.099 -3.843 8.799 1.00 43.13 H new ATOM 0 HG3 MET A 34 -10.893 -3.575 7.079 1.00 43.13 H new ATOM 0 HE1 MET A 34 -12.951 -6.119 5.318 1.00 70.43 H new ATOM 0 HE2 MET A 34 -12.972 -4.351 5.518 1.00 70.43 H new ATOM 0 HE3 MET A 34 -11.425 -5.204 5.306 1.00 70.43 H new ATOM 462 N ALA A 35 -6.334 -4.998 8.633 1.00 75.11 N ATOM 463 CA ALA A 35 -5.103 -5.765 8.712 1.00 3.10 C ATOM 464 C ALA A 35 -4.370 -5.413 10.008 1.00 13.33 C ATOM 465 O ALA A 35 -4.212 -6.260 10.886 1.00 64.03 O ATOM 466 CB ALA A 35 -4.252 -5.494 7.470 1.00 61.14 C ATOM 0 H ALA A 35 -6.240 -4.085 8.189 1.00 75.11 H new ATOM 0 HA ALA A 35 -5.318 -6.833 8.734 1.00 3.10 H new ATOM 0 HB1 ALA A 35 -3.328 -6.070 7.529 1.00 61.14 H new ATOM 0 HB2 ALA A 35 -4.806 -5.788 6.578 1.00 61.14 H new ATOM 0 HB3 ALA A 35 -4.015 -4.432 7.416 1.00 61.14 H new