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 -7.516 2.545 -0.408 1.00 11.33 N ATOM 316 CA TYR A 26 -8.067 3.281 0.718 1.00 23.42 C ATOM 317 C TYR A 26 -9.041 2.412 1.517 1.00 41.03 C ATOM 318 O TYR A 26 -9.013 2.412 2.746 1.00 20.54 O ATOM 319 CB TYR A 26 -8.831 4.462 0.117 1.00 4.11 C ATOM 320 CG TYR A 26 -10.338 4.425 0.375 1.00 31.52 C ATOM 321 CD1 TYR A 26 -10.819 4.478 1.668 1.00 45.40 C ATOM 322 CD2 TYR A 26 -11.218 4.337 -0.685 1.00 23.34 C ATOM 323 CE1 TYR A 26 -12.237 4.443 1.911 1.00 74.01 C ATOM 324 CE2 TYR A 26 -12.637 4.301 -0.442 1.00 4.33 C ATOM 325 CZ TYR A 26 -13.076 4.356 0.844 1.00 14.21 C ATOM 326 OH TYR A 26 -14.417 4.323 1.074 1.00 65.25 O ATOM 0 HA TYR A 26 -7.273 3.598 1.395 1.00 23.42 H new ATOM 0 HB2 TYR A 26 -8.426 5.388 0.524 1.00 4.11 H new ATOM 0 HB3 TYR A 26 -8.658 4.484 -0.959 1.00 4.11 H new ATOM 0 HD1 TYR A 26 -10.131 4.546 2.498 1.00 45.40 H new ATOM 0 HD2 TYR A 26 -10.842 4.295 -1.697 1.00 23.34 H new ATOM 0 HE1 TYR A 26 -12.626 4.485 2.918 1.00 74.01 H new ATOM 0 HE2 TYR A 26 -13.336 4.232 -1.262 1.00 4.33 H new ATOM 0 HH TYR A 26 -14.894 4.261 0.220 1.00 65.25 H new ATOM 336 N ALA A 27 -9.879 1.693 0.785 1.00 53.22 N ATOM 337 CA ALA A 27 -10.860 0.822 1.409 1.00 13.14 C ATOM 338 C ALA A 27 -10.138 -0.315 2.135 1.00 61.15 C ATOM 339 O ALA A 27 -10.750 -1.053 2.905 1.00 74.13 O ATOM 340 CB ALA A 27 -11.837 0.310 0.349 1.00 70.10 C ATOM 0 H ALA A 27 -9.899 1.696 -0.235 1.00 53.22 H new ATOM 0 HA ALA A 27 -11.442 1.369 2.151 1.00 13.14 H new ATOM 0 HB1 ALA A 27 -12.573 -0.343 0.818 1.00 70.10 H new ATOM 0 HB2 ALA A 27 -12.346 1.155 -0.115 1.00 70.10 H new ATOM 0 HB3 ALA A 27 -11.290 -0.247 -0.412 1.00 70.10 H new ATOM 346 N LYS A 28 -8.845 -0.421 1.863 1.00 55.25 N ATOM 347 CA LYS A 28 -8.033 -1.456 2.479 1.00 11.44 C ATOM 348 C LYS A 28 -7.620 -1.005 3.882 1.00 31.31 C ATOM 349 O LYS A 28 -8.051 -1.587 4.877 1.00 52.44 O ATOM 350 CB LYS A 28 -6.852 -1.818 1.577 1.00 22.42 C ATOM 351 CG LYS A 28 -5.667 -2.325 2.402 1.00 31.03 C ATOM 352 CD LYS A 28 -6.049 -3.573 3.201 1.00 1.10 C ATOM 353 CE LYS A 28 -5.348 -4.815 2.646 1.00 11.42 C ATOM 354 NZ LYS A 28 -3.944 -4.868 3.111 1.00 61.25 N ATOM 0 H LYS A 28 -8.340 0.193 1.224 1.00 55.25 H new ATOM 0 HA LYS A 28 -8.609 -2.374 2.595 1.00 11.44 H new ATOM 0 HB2 LYS A 28 -7.156 -2.583 0.863 1.00 22.42 H new ATOM 0 HB3 LYS A 28 -6.550 -0.945 0.999 1.00 22.42 H new ATOM 0 HG2 LYS A 28 -4.831 -2.554 1.741 1.00 31.03 H new ATOM 0 HG3 LYS A 28 -5.331 -1.542 3.082 1.00 31.03 H new ATOM 0 HD2 LYS A 28 -5.779 -3.436 4.248 1.00 1.10 H new ATOM 0 HD3 LYS A 28 -7.129 -3.715 3.167 1.00 1.10 H new ATOM 0 HE2 LYS A 28 -5.878 -5.712 2.966 1.00 11.42 H new ATOM 0 HE3 LYS A 28 -5.376 -4.800 1.556 1.00 11.42 H new ATOM 0 HZ1 LYS A 28 -3.482 -5.717 2.726 1.00 61.25 H new ATOM 0 HZ2 LYS A 28 -3.438 -4.020 2.785 1.00 61.25 H new ATOM 0 HZ3 LYS A 28 -3.924 -4.905 4.150 1.00 61.25 H new ATOM 367 N ARG A 29 -6.790 0.026 3.917 1.00 5.40 N ATOM 368 CA ARG A 29 -6.314 0.561 5.181 1.00 5.43 C ATOM 369 C ARG A 29 -7.491 0.839 6.118 1.00 74.34 C ATOM 370 O ARG A 29 -7.424 0.545 7.310 1.00 23.40 O ATOM 371 CB ARG A 29 -5.524 1.855 4.970 1.00 62.43 C ATOM 372 CG ARG A 29 -4.581 1.731 3.771 1.00 4.23 C ATOM 373 CD ARG A 29 -3.425 2.729 3.878 1.00 72.51 C ATOM 374 NE ARG A 29 -3.835 4.038 3.324 1.00 4.52 N ATOM 375 CZ ARG A 29 -2.972 4.967 2.860 1.00 64.14 C ATOM 376 NH1 ARG A 29 -1.642 4.736 2.879 1.00 44.45 N ATOM 377 NH2 ARG A 29 -3.448 6.104 2.387 1.00 62.42 N ATOM 0 H ARG A 29 -6.435 0.506 3.090 1.00 5.40 H new ATOM 0 HA ARG A 29 -5.657 -0.185 5.628 1.00 5.43 H new ATOM 0 HB2 ARG A 29 -6.213 2.684 4.811 1.00 62.43 H new ATOM 0 HB3 ARG A 29 -4.949 2.085 5.867 1.00 62.43 H new ATOM 0 HG2 ARG A 29 -4.187 0.716 3.717 1.00 4.23 H new ATOM 0 HG3 ARG A 29 -5.134 1.907 2.849 1.00 4.23 H new ATOM 0 HD2 ARG A 29 -3.127 2.843 4.920 1.00 72.51 H new ATOM 0 HD3 ARG A 29 -2.557 2.352 3.338 1.00 72.51 H new ATOM 0 HE ARG A 29 -4.832 4.252 3.290 1.00 4.52 H new ATOM 0 HH11 ARG A 29 -1.283 3.855 3.246 1.00 44.45 H new ATOM 0 HH12 ARG A 29 -0.997 5.443 2.527 1.00 44.45 H new ATOM 0 HH21 ARG A 29 -4.454 6.270 2.376 1.00 62.42 H new ATOM 0 HH22 ARG A 29 -2.809 6.816 2.033 1.00 62.42 H new ATOM 390 N ILE A 30 -8.544 1.401 5.542 1.00 2.40 N ATOM 391 CA ILE A 30 -9.735 1.722 6.310 1.00 21.42 C ATOM 392 C ILE A 30 -9.979 0.622 7.346 1.00 12.51 C ATOM 393 O ILE A 30 -9.967 0.883 8.548 1.00 5.41 O ATOM 394 CB ILE A 30 -10.924 1.964 5.379 1.00 51.04 C ATOM 395 CG1 ILE A 30 -10.732 3.246 4.566 1.00 3.21 C ATOM 396 CG2 ILE A 30 -12.240 1.972 6.160 1.00 43.43 C ATOM 397 CD1 ILE A 30 -11.621 4.371 5.099 1.00 50.52 C ATOM 0 H ILE A 30 -8.597 1.642 4.552 1.00 2.40 H new ATOM 0 HA ILE A 30 -9.595 2.653 6.859 1.00 21.42 H new ATOM 0 HB ILE A 30 -10.976 1.138 4.670 1.00 51.04 H new ATOM 0 HG12 ILE A 30 -9.687 3.553 4.606 1.00 3.21 H new ATOM 0 HG13 ILE A 30 -10.968 3.056 3.519 1.00 3.21 H new ATOM 0 HG21 ILE A 30 -13.069 2.146 5.474 1.00 43.43 H new ATOM 0 HG22 ILE A 30 -12.375 1.011 6.656 1.00 43.43 H new ATOM 0 HG23 ILE A 30 -12.215 2.765 6.907 1.00 43.43 H new ATOM 0 HD11 ILE A 30 -11.465 5.271 4.504 1.00 50.52 H new ATOM 0 HD12 ILE A 30 -12.667 4.070 5.035 1.00 50.52 H new ATOM 0 HD13 ILE A 30 -11.365 4.575 6.139 1.00 50.52 H new ATOM 409 N ALA A 31 -10.196 -0.584 6.842 1.00 1.42 N ATOM 410 CA ALA A 31 -10.443 -1.723 7.709 1.00 62.41 C ATOM 411 C ALA A 31 -9.477 -1.676 8.894 1.00 4.14 C ATOM 412 O ALA A 31 -9.901 -1.726 10.048 1.00 42.21 O ATOM 413 CB ALA A 31 -10.312 -3.017 6.902 1.00 50.53 C ATOM 0 H ALA A 31 -10.206 -0.797 5.845 1.00 1.42 H new ATOM 0 HA ALA A 31 -11.457 -1.688 8.108 1.00 62.41 H new ATOM 0 HB1 ALA A 31 -10.497 -3.872 7.552 1.00 50.53 H new ATOM 0 HB2 ALA A 31 -11.039 -3.015 6.090 1.00 50.53 H new ATOM 0 HB3 ALA A 31 -9.306 -3.087 6.488 1.00 50.53 H new ATOM 419 N GLU A 32 -8.196 -1.580 8.569 1.00 22.13 N ATOM 420 CA GLU A 32 -7.166 -1.525 9.593 1.00 60.41 C ATOM 421 C GLU A 32 -7.539 -0.501 10.667 1.00 63.04 C ATOM 422 O GLU A 32 -7.627 -0.838 11.846 1.00 14.54 O ATOM 423 CB GLU A 32 -5.801 -1.206 8.981 1.00 42.33 C ATOM 424 CG GLU A 32 -5.467 -2.178 7.847 1.00 11.32 C ATOM 425 CD GLU A 32 -3.980 -2.537 7.853 1.00 22.01 C ATOM 426 OE1 GLU A 32 -3.578 -3.501 8.521 1.00 63.41 O ATOM 427 OE2 GLU A 32 -3.232 -1.774 7.130 1.00 62.40 O ATOM 0 H GLU A 32 -7.848 -1.539 7.611 1.00 22.13 H new ATOM 0 HA GLU A 32 -7.096 -2.506 10.063 1.00 60.41 H new ATOM 0 HB2 GLU A 32 -5.799 -0.184 8.601 1.00 42.33 H new ATOM 0 HB3 GLU A 32 -5.031 -1.262 9.751 1.00 42.33 H new ATOM 0 HG2 GLU A 32 -6.064 -3.084 7.952 1.00 11.32 H new ATOM 0 HG3 GLU A 32 -5.733 -1.730 6.889 1.00 11.32 H new ATOM 435 N ALA A 33 -7.747 0.729 10.219 1.00 20.52 N ATOM 436 CA ALA A 33 -8.108 1.804 11.127 1.00 11.11 C ATOM 437 C ALA A 33 -9.302 1.368 11.978 1.00 75.00 C ATOM 438 O ALA A 33 -9.242 1.409 13.206 1.00 54.11 O ATOM 439 CB ALA A 33 -8.397 3.074 10.325 1.00 43.44 C ATOM 0 H ALA A 33 -7.672 1.004 9.240 1.00 20.52 H new ATOM 0 HA ALA A 33 -7.284 2.027 11.805 1.00 11.11 H new ATOM 0 HB1 ALA A 33 -8.668 3.881 11.006 1.00 43.44 H new ATOM 0 HB2 ALA A 33 -7.509 3.358 9.761 1.00 43.44 H new ATOM 0 HB3 ALA A 33 -9.221 2.889 9.635 1.00 43.44 H new ATOM 445 N MET A 34 -10.360 0.960 11.292 1.00 42.24 N ATOM 446 CA MET A 34 -11.566 0.517 11.969 1.00 34.11 C ATOM 447 C MET A 34 -11.290 -0.717 12.830 1.00 22.13 C ATOM 448 O MET A 34 -12.121 -1.106 13.649 1.00 11.14 O ATOM 449 CB MET A 34 -12.642 0.186 10.932 1.00 23.44 C ATOM 450 CG MET A 34 -13.097 1.445 10.193 1.00 42.33 C ATOM 451 SD MET A 34 -14.202 2.394 11.225 1.00 24.21 S ATOM 452 CE MET A 34 -13.387 3.981 11.175 1.00 42.24 C ATOM 0 H MET A 34 -10.406 0.927 10.274 1.00 42.24 H new ATOM 0 HA MET A 34 -11.911 1.321 12.619 1.00 34.11 H new ATOM 0 HB2 MET A 34 -12.252 -0.539 10.217 1.00 23.44 H new ATOM 0 HB3 MET A 34 -13.496 -0.279 11.424 1.00 23.44 H new ATOM 0 HG2 MET A 34 -12.232 2.049 9.921 1.00 42.33 H new ATOM 0 HG3 MET A 34 -13.599 1.171 9.265 1.00 42.33 H new ATOM 0 HE1 MET A 34 -13.950 4.698 11.773 1.00 42.24 H new ATOM 0 HE2 MET A 34 -12.379 3.885 11.577 1.00 42.24 H new ATOM 0 HE3 MET A 34 -13.334 4.331 10.144 1.00 42.24 H new ATOM 462 N ALA A 35 -10.119 -1.299 12.616 1.00 41.34 N ATOM 463 CA ALA A 35 -9.722 -2.481 13.362 1.00 13.30 C ATOM 464 C ALA A 35 -8.919 -2.056 14.593 1.00 41.42 C ATOM 465 O ALA A 35 -7.693 -2.156 14.603 1.00 31.34 O ATOM 466 CB ALA A 35 -8.935 -3.421 12.448 1.00 63.41 C ATOM 0 H ALA A 35 -9.432 -0.974 11.936 1.00 41.34 H new ATOM 0 HA ALA A 35 -10.598 -3.026 13.713 1.00 13.30 H new ATOM 0 HB1 ALA A 35 -8.637 -4.308 13.008 1.00 63.41 H new ATOM 0 HB2 ALA A 35 -9.560 -3.717 11.605 1.00 63.41 H new ATOM 0 HB3 ALA A 35 -8.046 -2.910 12.079 1.00 63.41 H new