USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 40.301 -0.196 0.405 1.00 0.00 N ATOM 411 CA ALA A 26 41.239 -1.304 0.254 1.00 0.00 C ATOM 412 C ALA A 26 40.831 -2.198 -0.913 1.00 0.00 C ATOM 413 O ALA A 26 41.683 -2.674 -1.665 1.00 0.00 O ATOM 414 CB ALA A 26 41.288 -2.131 1.540 1.00 0.00 C ATOM 0 HA ALA A 26 42.227 -0.890 0.052 1.00 0.00 H new ATOM 0 HB1 ALA A 26 41.991 -2.955 1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.612 -1.499 2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.296 -2.529 1.754 1.00 0.00 H new ATOM 420 N ILE A 27 39.524 -2.413 -1.080 1.00 0.00 N ATOM 421 CA ILE A 27 39.051 -3.222 -2.202 1.00 0.00 C ATOM 422 C ILE A 27 39.475 -2.604 -3.533 1.00 0.00 C ATOM 423 O ILE A 27 39.822 -3.320 -4.476 1.00 0.00 O ATOM 424 CB ILE A 27 37.522 -3.354 -2.153 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.066 -3.901 -0.790 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.045 -4.300 -3.260 1.00 0.00 C ATOM 427 CD1 ILE A 27 37.719 -5.254 -0.465 1.00 0.00 C ATOM 0 H ILE A 27 38.792 -2.049 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 27 39.499 -4.212 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 27 37.089 -2.364 -2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.314 -3.182 -0.009 1.00 0.00 H new ATOM 0 HG13 ILE A 27 35.982 -4.012 -0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 27 35.959 -4.389 -3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.341 -3.902 -4.231 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.495 -5.282 -3.118 1.00 0.00 H new ATOM 0 HD11 ILE A 27 37.369 -5.603 0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 27 37.450 -5.981 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 27 38.803 -5.138 -0.440 1.00 0.00 H new ATOM 439 N LEU A 28 39.486 -1.271 -3.602 1.00 0.00 N ATOM 440 CA LEU A 28 40.035 -0.603 -4.785 1.00 0.00 C ATOM 441 C LEU A 28 41.513 -0.955 -4.973 1.00 0.00 C ATOM 442 O LEU A 28 41.993 -1.082 -6.101 1.00 0.00 O ATOM 443 CB LEU A 28 39.867 0.923 -4.693 1.00 0.00 C ATOM 444 CG LEU A 28 38.466 1.384 -5.134 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.267 1.120 -6.627 1.00 0.00 C ATOM 446 CD2 LEU A 28 37.372 0.665 -4.334 1.00 0.00 C ATOM 0 H LEU A 28 39.132 -0.648 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 28 39.475 -0.959 -5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 28 40.047 1.245 -3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.619 1.407 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 28 38.390 2.454 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.272 1.451 -6.926 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.018 1.668 -7.197 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.369 0.053 -6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 28 36.393 1.010 -4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.452 -0.410 -4.494 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.493 0.884 -3.273 1.00 0.00 H new ATOM 458 N ALA A 29 42.227 -1.162 -3.866 1.00 0.00 N ATOM 459 CA ALA A 29 43.598 -1.657 -3.947 1.00 0.00 C ATOM 460 C ALA A 29 43.639 -3.028 -4.619 1.00 0.00 C ATOM 461 O ALA A 29 44.571 -3.336 -5.364 1.00 0.00 O ATOM 462 CB ALA A 29 44.205 -1.754 -2.545 1.00 0.00 C ATOM 0 H ALA A 29 41.885 -0.998 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 29 44.179 -0.956 -4.546 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.228 -2.124 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.207 -0.768 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.613 -2.439 -1.939 1.00 0.00 H new ATOM 468 N ALA A 30 42.614 -3.845 -4.377 1.00 0.00 N ATOM 469 CA ALA A 30 42.521 -5.140 -5.043 1.00 0.00 C ATOM 470 C ALA A 30 42.464 -4.963 -6.559 1.00 0.00 C ATOM 471 O ALA A 30 43.060 -5.740 -7.307 1.00 0.00 O ATOM 472 CB ALA A 30 41.270 -5.882 -4.568 1.00 0.00 C ATOM 0 H ALA A 30 41.849 -3.637 -3.735 1.00 0.00 H new ATOM 0 HA ALA A 30 43.408 -5.721 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.207 -6.848 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 30 41.325 -6.036 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.385 -5.292 -4.805 1.00 0.00 H new ATOM 478 N SER A 31 41.775 -3.916 -7.013 1.00 0.00 N ATOM 479 CA SER A 31 41.791 -3.587 -8.437 1.00 0.00 C ATOM 480 C SER A 31 43.219 -3.309 -8.906 1.00 0.00 C ATOM 481 O SER A 31 43.614 -3.705 -10.006 1.00 0.00 O ATOM 482 CB SER A 31 40.918 -2.361 -8.703 1.00 0.00 C ATOM 483 OG SER A 31 40.735 -2.214 -10.104 1.00 0.00 O ATOM 0 H SER A 31 41.212 -3.295 -6.432 1.00 0.00 H new ATOM 0 HA SER A 31 41.396 -4.439 -8.991 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.953 -2.472 -8.208 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.388 -1.468 -8.290 1.00 0.00 H new ATOM 0 HG SER A 31 40.174 -1.430 -10.280 1.00 0.00 H new ATOM 489 N ALA A 32 44.018 -2.671 -8.050 1.00 0.00 N ATOM 490 CA ALA A 32 45.428 -2.467 -8.366 1.00 0.00 C ATOM 491 C ALA A 32 46.138 -3.808 -8.543 1.00 0.00 C ATOM 492 O ALA A 32 47.008 -3.951 -9.406 1.00 0.00 O ATOM 493 CB ALA A 32 46.104 -1.672 -7.248 1.00 0.00 C ATOM 0 H ALA A 32 43.719 -2.294 -7.151 1.00 0.00 H new ATOM 0 HA ALA A 32 45.495 -1.908 -9.300 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.156 -1.524 -7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.616 -0.703 -7.144 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.023 -2.222 -6.310 1.00 0.00 H new ATOM 499 N LEU A 33 45.765 -4.795 -7.728 1.00 0.00 N ATOM 500 CA LEU A 33 46.360 -6.122 -7.859 1.00 0.00 C ATOM 501 C LEU A 33 46.100 -6.702 -9.246 1.00 0.00 C ATOM 502 O LEU A 33 46.956 -7.392 -9.802 1.00 0.00 O ATOM 503 CB LEU A 33 45.797 -7.066 -6.794 1.00 0.00 C ATOM 504 CG LEU A 33 46.577 -8.381 -6.814 1.00 0.00 C ATOM 505 CD1 LEU A 33 47.961 -8.166 -6.200 1.00 0.00 C ATOM 506 CD2 LEU A 33 45.818 -9.434 -6.003 1.00 0.00 C ATOM 0 H LEU A 33 45.070 -4.704 -6.987 1.00 0.00 H new ATOM 0 HA LEU A 33 47.436 -6.022 -7.718 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.868 -6.604 -5.809 1.00 0.00 H new ATOM 0 HB3 LEU A 33 44.740 -7.255 -6.982 1.00 0.00 H new ATOM 0 HG LEU A 33 46.687 -8.722 -7.843 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.515 -9.104 -6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 33 48.502 -7.415 -6.776 1.00 0.00 H new ATOM 0 HD13 LEU A 33 47.853 -7.825 -5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 33 46.372 -10.372 -6.016 1.00 0.00 H new ATOM 0 HD22 LEU A 33 45.708 -9.091 -4.974 1.00 0.00 H new ATOM 0 HD23 LEU A 33 44.832 -9.589 -6.441 1.00 0.00 H new ATOM 518 N TRP A 34 44.930 -6.405 -9.820 1.00 0.00 N ATOM 519 CA TRP A 34 44.677 -6.796 -11.210 1.00 0.00 C ATOM 520 C TRP A 34 45.707 -6.173 -12.154 1.00 0.00 C ATOM 521 O TRP A 34 46.119 -6.791 -13.139 1.00 0.00 O ATOM 522 CB TRP A 34 43.271 -6.372 -11.640 1.00 0.00 C ATOM 523 CG TRP A 34 42.902 -6.844 -13.011 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.958 -6.087 -14.130 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.422 -8.156 -13.427 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.545 -6.848 -15.207 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.203 -8.130 -14.827 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.157 -9.352 -12.737 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.738 -9.255 -15.514 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.690 -10.481 -13.425 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.481 -10.434 -14.809 1.00 0.00 C ATOM 0 H TRP A 34 44.165 -5.911 -9.361 1.00 0.00 H new ATOM 0 HA TRP A 34 44.760 -7.881 -11.267 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.547 -6.760 -10.923 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.201 -5.285 -11.607 1.00 0.00 H new ATOM 0 HD1 TRP A 34 43.274 -5.055 -14.175 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.499 -6.504 -16.166 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.314 -9.401 -11.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.579 -9.213 -16.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.490 -11.394 -12.884 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.121 -11.308 -15.331 1.00 0.00 H new ATOM 542 N ALA A 35 46.175 -4.973 -11.812 1.00 0.00 N ATOM 543 CA ALA A 35 47.270 -4.363 -12.561 1.00 0.00 C ATOM 544 C ALA A 35 48.523 -5.236 -12.484 1.00 0.00 C ATOM 545 O ALA A 35 49.264 -5.363 -13.459 1.00 0.00 O ATOM 546 CB ALA A 35 47.579 -2.975 -11.998 1.00 0.00 C ATOM 0 H ALA A 35 45.821 -4.414 -11.036 1.00 0.00 H new ATOM 0 HA ALA A 35 46.966 -4.272 -13.604 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.397 -2.527 -12.562 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.694 -2.344 -12.079 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.867 -3.063 -10.950 1.00 0.00 H new ATOM 552 N ALA A 36 48.750 -5.833 -11.316 1.00 0.00 N ATOM 553 CA ALA A 36 49.840 -6.791 -11.158 1.00 0.00 C ATOM 554 C ALA A 36 49.661 -8.003 -12.071 1.00 0.00 C ATOM 555 O ALA A 36 50.638 -8.566 -12.561 1.00 0.00 O ATOM 556 CB ALA A 36 49.905 -7.260 -9.703 1.00 0.00 C ATOM 0 H ALA A 36 48.199 -5.672 -10.473 1.00 0.00 H new ATOM 0 HA ALA A 36 50.768 -6.290 -11.435 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.719 -7.975 -9.587 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.079 -6.403 -9.052 1.00 0.00 H new ATOM 0 HB3 ALA A 36 48.963 -7.736 -9.432 1.00 0.00 H new