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 41.131 -0.509 1.103 1.00 0.00 N ATOM 411 CA ALA A 26 42.173 -1.530 1.080 1.00 0.00 C ATOM 412 C ALA A 26 41.903 -2.541 -0.031 1.00 0.00 C ATOM 413 O ALA A 26 42.818 -2.954 -0.750 1.00 0.00 O ATOM 414 CB ALA A 26 42.226 -2.252 2.428 1.00 0.00 C ATOM 0 HA ALA A 26 43.130 -1.044 0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 26 43.006 -3.013 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.445 -1.533 3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.264 -2.725 2.625 1.00 0.00 H new ATOM 420 N ILE A 27 40.633 -2.915 -0.194 1.00 0.00 N ATOM 421 CA ILE A 27 40.269 -3.815 -1.285 1.00 0.00 C ATOM 422 C ILE A 27 40.629 -3.204 -2.640 1.00 0.00 C ATOM 423 O ILE A 27 41.019 -3.918 -3.564 1.00 0.00 O ATOM 424 CB ILE A 27 38.766 -4.126 -1.240 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.363 -4.665 0.145 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.420 -5.170 -2.306 1.00 0.00 C ATOM 427 CD1 ILE A 27 39.169 -5.916 0.531 1.00 0.00 C ATOM 0 H ILE A 27 39.858 -2.617 0.399 1.00 0.00 H new ATOM 0 HA ILE A 27 40.831 -4.740 -1.160 1.00 0.00 H new ATOM 0 HB ILE A 27 38.219 -3.203 -1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.516 -3.889 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.300 -4.904 0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.352 -5.387 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.678 -4.783 -3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.983 -6.084 -2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.853 -6.263 1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.995 -6.702 -0.204 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.231 -5.671 0.556 1.00 0.00 H new ATOM 439 N LEU A 28 40.524 -1.876 -2.753 1.00 0.00 N ATOM 440 CA LEU A 28 40.955 -1.203 -3.978 1.00 0.00 C ATOM 441 C LEU A 28 42.440 -1.444 -4.248 1.00 0.00 C ATOM 442 O LEU A 28 42.860 -1.559 -5.400 1.00 0.00 O ATOM 443 CB LEU A 28 40.688 0.302 -3.891 1.00 0.00 C ATOM 444 CG LEU A 28 40.908 0.935 -5.266 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.754 0.551 -6.195 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.962 2.457 -5.124 1.00 0.00 C ATOM 0 H LEU A 28 40.153 -1.260 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 28 40.378 -1.622 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.667 0.483 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.352 0.759 -3.157 1.00 0.00 H new ATOM 0 HG LEU A 28 41.848 0.575 -5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.910 1.002 -7.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.714 -0.534 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.814 0.911 -5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.119 2.908 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.022 2.817 -4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.783 2.732 -4.462 1.00 0.00 H new ATOM 458 N ALA A 29 43.231 -1.562 -3.181 1.00 0.00 N ATOM 459 CA ALA A 29 44.641 -1.909 -3.339 1.00 0.00 C ATOM 460 C ALA A 29 44.783 -3.274 -4.011 1.00 0.00 C ATOM 461 O ALA A 29 45.642 -3.473 -4.873 1.00 0.00 O ATOM 462 CB ALA A 29 45.328 -1.939 -1.972 1.00 0.00 C ATOM 0 H ALA A 29 42.927 -1.425 -2.217 1.00 0.00 H new ATOM 0 HA ALA A 29 45.114 -1.154 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.379 -2.199 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.250 -0.958 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.845 -2.682 -1.338 1.00 0.00 H new ATOM 468 N ALA A 30 43.901 -4.202 -3.643 1.00 0.00 N ATOM 469 CA ALA A 30 43.880 -5.505 -4.301 1.00 0.00 C ATOM 470 C ALA A 30 43.593 -5.351 -5.793 1.00 0.00 C ATOM 471 O ALA A 30 44.179 -6.047 -6.624 1.00 0.00 O ATOM 472 CB ALA A 30 42.813 -6.395 -3.663 1.00 0.00 C ATOM 0 H ALA A 30 43.205 -4.080 -2.908 1.00 0.00 H new ATOM 0 HA ALA A 30 44.859 -5.967 -4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.804 -7.365 -4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.038 -6.531 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.836 -5.924 -3.769 1.00 0.00 H new ATOM 478 N SER A 31 42.710 -4.412 -6.136 1.00 0.00 N ATOM 479 CA SER A 31 42.430 -4.137 -7.542 1.00 0.00 C ATOM 480 C SER A 31 43.694 -3.698 -8.280 1.00 0.00 C ATOM 481 O SER A 31 43.895 -4.054 -9.444 1.00 0.00 O ATOM 482 CB SER A 31 41.364 -3.046 -7.663 1.00 0.00 C ATOM 483 OG SER A 31 40.910 -2.986 -9.008 1.00 0.00 O ATOM 0 H SER A 31 42.187 -3.840 -5.473 1.00 0.00 H new ATOM 0 HA SER A 31 42.065 -5.058 -7.997 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.530 -3.259 -6.994 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.776 -2.083 -7.362 1.00 0.00 H new ATOM 0 HG SER A 31 40.226 -2.290 -9.091 1.00 0.00 H new ATOM 489 N ALA A 32 44.567 -2.958 -7.596 1.00 0.00 N ATOM 490 CA ALA A 32 45.827 -2.548 -8.208 1.00 0.00 C ATOM 491 C ALA A 32 46.650 -3.771 -8.600 1.00 0.00 C ATOM 492 O ALA A 32 47.277 -3.800 -9.663 1.00 0.00 O ATOM 493 CB ALA A 32 46.626 -1.684 -7.231 1.00 0.00 C ATOM 0 H ALA A 32 44.428 -2.637 -6.638 1.00 0.00 H new ATOM 0 HA ALA A 32 45.605 -1.969 -9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.565 -1.382 -7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 32 46.048 -0.797 -6.973 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.836 -2.256 -6.327 1.00 0.00 H new ATOM 499 N LEU A 33 46.632 -4.795 -7.745 1.00 0.00 N ATOM 500 CA LEU A 33 47.262 -6.061 -8.112 1.00 0.00 C ATOM 501 C LEU A 33 46.622 -6.632 -9.380 1.00 0.00 C ATOM 502 O LEU A 33 47.302 -7.225 -10.219 1.00 0.00 O ATOM 503 CB LEU A 33 47.123 -7.068 -6.968 1.00 0.00 C ATOM 504 CG LEU A 33 47.925 -8.329 -7.293 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.420 -8.030 -7.171 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.548 -9.439 -6.310 1.00 0.00 C ATOM 0 H LEU A 33 46.201 -4.775 -6.821 1.00 0.00 H new ATOM 0 HA LEU A 33 48.319 -5.876 -8.304 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.480 -6.628 -6.037 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.073 -7.321 -6.819 1.00 0.00 H new ATOM 0 HG LEU A 33 47.700 -8.649 -8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.991 -8.929 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.691 -7.238 -7.869 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.645 -7.709 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.119 -10.338 -6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.773 -9.117 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.483 -9.654 -6.395 1.00 0.00 H new ATOM 518 N TRP A 34 45.313 -6.424 -9.538 1.00 0.00 N ATOM 519 CA TRP A 34 44.645 -6.797 -10.785 1.00 0.00 C ATOM 520 C TRP A 34 45.259 -6.064 -11.984 1.00 0.00 C ATOM 521 O TRP A 34 45.333 -6.606 -13.088 1.00 0.00 O ATOM 522 CB TRP A 34 43.138 -6.492 -10.681 1.00 0.00 C ATOM 523 CG TRP A 34 42.262 -7.587 -11.202 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.058 -7.871 -12.509 1.00 0.00 C ATOM 525 CD2 TRP A 34 41.469 -8.548 -10.446 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.192 -8.945 -12.604 1.00 0.00 N ATOM 527 CE2 TRP A 34 40.798 -9.397 -11.360 1.00 0.00 C ATOM 528 CE3 TRP A 34 41.266 -8.762 -9.072 1.00 0.00 C ATOM 529 CZ2 TRP A 34 39.957 -10.424 -10.922 1.00 0.00 C ATOM 530 CZ3 TRP A 34 40.422 -9.791 -8.629 1.00 0.00 C ATOM 531 CH2 TRP A 34 39.769 -10.620 -9.550 1.00 0.00 C ATOM 0 H TRP A 34 44.705 -6.008 -8.833 1.00 0.00 H new ATOM 0 HA TRP A 34 44.784 -7.866 -10.944 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.886 -6.304 -9.637 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.924 -5.576 -11.231 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.500 -7.345 -13.342 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.882 -9.354 -13.486 1.00 0.00 H new ATOM 0 HE3 TRP A 34 41.764 -8.129 -8.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 39.457 -11.061 -11.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.275 -9.945 -7.570 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.121 -11.410 -9.201 1.00 0.00 H new ATOM 542 N ALA A 35 45.752 -4.847 -11.752 1.00 0.00 N ATOM 543 CA ALA A 35 46.447 -4.109 -12.799 1.00 0.00 C ATOM 544 C ALA A 35 47.683 -4.873 -13.265 1.00 0.00 C ATOM 545 O ALA A 35 48.011 -4.877 -14.451 1.00 0.00 O ATOM 546 CB ALA A 35 46.864 -2.731 -12.279 1.00 0.00 C ATOM 0 H ALA A 35 45.683 -4.359 -10.859 1.00 0.00 H new ATOM 0 HA ALA A 35 45.768 -3.989 -13.643 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.383 -2.186 -13.068 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.978 -2.173 -11.975 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.529 -2.851 -11.423 1.00 0.00 H new ATOM 552 N ALA A 36 48.367 -5.517 -12.323 1.00 0.00 N ATOM 553 CA ALA A 36 49.458 -6.418 -12.682 1.00 0.00 C ATOM 554 C ALA A 36 48.958 -7.577 -13.546 1.00 0.00 C ATOM 555 O ALA A 36 49.657 -8.034 -14.451 1.00 0.00 O ATOM 556 CB ALA A 36 50.113 -6.974 -11.416 1.00 0.00 C ATOM 0 H ALA A 36 48.190 -5.434 -11.322 1.00 0.00 H new ATOM 0 HA ALA A 36 50.188 -5.848 -13.257 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.926 -7.645 -11.692 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.508 -6.152 -10.819 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.372 -7.522 -10.833 1.00 0.00 H new