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 40.637 -1.387 1.082 1.00 0.00 N ATOM 411 CA ALA A 26 41.620 -2.459 0.959 1.00 0.00 C ATOM 412 C ALA A 26 41.274 -3.361 -0.223 1.00 0.00 C ATOM 413 O ALA A 26 42.152 -3.753 -0.999 1.00 0.00 O ATOM 414 CB ALA A 26 41.649 -3.288 2.246 1.00 0.00 C ATOM 0 HA ALA A 26 42.602 -2.016 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.385 -4.086 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.919 -2.647 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.664 -3.721 2.422 1.00 0.00 H new ATOM 420 N ILE A 27 39.984 -3.657 -0.386 1.00 0.00 N ATOM 421 CA ILE A 27 39.558 -4.465 -1.528 1.00 0.00 C ATOM 422 C ILE A 27 39.925 -3.780 -2.848 1.00 0.00 C ATOM 423 O ILE A 27 40.301 -4.447 -3.818 1.00 0.00 O ATOM 424 CB ILE A 27 38.045 -4.724 -1.458 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.716 -5.428 -0.134 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.615 -5.624 -2.622 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.199 -5.532 0.073 1.00 0.00 C ATOM 0 H ILE A 27 39.235 -3.359 0.239 1.00 0.00 H new ATOM 0 HA ILE A 27 40.080 -5.421 -1.487 1.00 0.00 H new ATOM 0 HB ILE A 27 37.514 -3.774 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.156 -6.425 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.163 -4.879 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.541 -5.803 -2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.852 -5.135 -3.567 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.145 -6.574 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.994 -6.035 1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.765 -4.532 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.759 -6.103 -0.744 1.00 0.00 H new ATOM 439 N LEU A 28 39.853 -2.447 -2.879 1.00 0.00 N ATOM 440 CA LEU A 28 40.306 -1.717 -4.067 1.00 0.00 C ATOM 441 C LEU A 28 41.788 -1.977 -4.343 1.00 0.00 C ATOM 442 O LEU A 28 42.218 -2.003 -5.497 1.00 0.00 O ATOM 443 CB LEU A 28 40.052 -0.204 -3.939 1.00 0.00 C ATOM 444 CG LEU A 28 38.605 0.178 -4.299 1.00 0.00 C ATOM 445 CD1 LEU A 28 38.346 -0.072 -5.786 1.00 0.00 C ATOM 446 CD2 LEU A 28 37.598 -0.620 -3.460 1.00 0.00 C ATOM 0 H LEU A 28 39.497 -1.865 -2.121 1.00 0.00 H new ATOM 0 HA LEU A 28 39.722 -2.089 -4.909 1.00 0.00 H new ATOM 0 HB2 LEU A 28 40.266 0.113 -2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.740 0.334 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 28 38.475 1.238 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 28 37.319 0.202 -6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.032 0.531 -6.381 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.502 -1.127 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 28 36.584 -0.330 -3.735 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.733 -1.686 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.760 -0.412 -2.402 1.00 0.00 H new ATOM 458 N ALA A 29 42.568 -2.206 -3.286 1.00 0.00 N ATOM 459 CA ALA A 29 43.970 -2.579 -3.464 1.00 0.00 C ATOM 460 C ALA A 29 44.088 -3.873 -4.267 1.00 0.00 C ATOM 461 O ALA A 29 44.977 -4.018 -5.109 1.00 0.00 O ATOM 462 CB ALA A 29 44.632 -2.766 -2.096 1.00 0.00 C ATOM 0 H ALA A 29 42.260 -2.141 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 29 44.472 -1.781 -4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.677 -3.044 -2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.575 -1.834 -1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.116 -3.553 -1.547 1.00 0.00 H new ATOM 468 N ALA A 30 43.156 -4.797 -4.037 1.00 0.00 N ATOM 469 CA ALA A 30 43.129 -6.030 -4.821 1.00 0.00 C ATOM 470 C ALA A 30 42.948 -5.718 -6.306 1.00 0.00 C ATOM 471 O ALA A 30 43.581 -6.336 -7.168 1.00 0.00 O ATOM 472 CB ALA A 30 41.984 -6.924 -4.345 1.00 0.00 C ATOM 0 H ALA A 30 42.425 -4.719 -3.330 1.00 0.00 H new ATOM 0 HA ALA A 30 44.078 -6.548 -4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.970 -7.841 -4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.128 -7.170 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.037 -6.399 -4.469 1.00 0.00 H new ATOM 478 N SER A 31 42.115 -4.723 -6.603 1.00 0.00 N ATOM 479 CA SER A 31 41.971 -4.272 -7.988 1.00 0.00 C ATOM 480 C SER A 31 43.311 -3.791 -8.547 1.00 0.00 C ATOM 481 O SER A 31 43.617 -4.002 -9.724 1.00 0.00 O ATOM 482 CB SER A 31 40.942 -3.145 -8.080 1.00 0.00 C ATOM 483 OG SER A 31 39.744 -3.546 -7.428 1.00 0.00 O ATOM 0 H SER A 31 41.542 -4.223 -5.923 1.00 0.00 H new ATOM 0 HA SER A 31 41.627 -5.119 -8.581 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.335 -2.240 -7.618 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.739 -2.907 -9.124 1.00 0.00 H new ATOM 0 HG SER A 31 39.084 -2.824 -7.484 1.00 0.00 H new ATOM 489 N ALA A 32 44.136 -3.180 -7.696 1.00 0.00 N ATOM 490 CA ALA A 32 45.468 -2.764 -8.125 1.00 0.00 C ATOM 491 C ALA A 32 46.286 -3.967 -8.591 1.00 0.00 C ATOM 492 O ALA A 32 47.065 -3.868 -9.544 1.00 0.00 O ATOM 493 CB ALA A 32 46.193 -2.068 -6.972 1.00 0.00 C ATOM 0 H ALA A 32 43.910 -2.966 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 32 45.359 -2.071 -8.959 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.186 -1.760 -7.299 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.625 -1.191 -6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.285 -2.756 -6.132 1.00 0.00 H new ATOM 499 N LEU A 33 46.109 -5.108 -7.921 1.00 0.00 N ATOM 500 CA LEU A 33 46.791 -6.323 -8.358 1.00 0.00 C ATOM 501 C LEU A 33 46.394 -6.686 -9.789 1.00 0.00 C ATOM 502 O LEU A 33 47.222 -7.174 -10.563 1.00 0.00 O ATOM 503 CB LEU A 33 46.459 -7.489 -7.421 1.00 0.00 C ATOM 504 CG LEU A 33 46.829 -7.129 -5.978 1.00 0.00 C ATOM 505 CD1 LEU A 33 46.420 -8.275 -5.050 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.341 -6.911 -5.866 1.00 0.00 C ATOM 0 H LEU A 33 45.517 -5.214 -7.097 1.00 0.00 H new ATOM 0 HA LEU A 33 47.864 -6.134 -8.329 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.397 -7.725 -7.484 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.002 -8.381 -7.732 1.00 0.00 H new ATOM 0 HG LEU A 33 46.309 -6.214 -5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.682 -8.022 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.344 -8.435 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU A 33 46.942 -9.185 -5.344 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.597 -6.655 -4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.863 -7.824 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.641 -6.098 -6.527 1.00 0.00 H new ATOM 518 N TRP A 34 45.137 -6.418 -10.156 1.00 0.00 N ATOM 519 CA TRP A 34 44.732 -6.586 -11.556 1.00 0.00 C ATOM 520 C TRP A 34 45.571 -5.704 -12.485 1.00 0.00 C ATOM 521 O TRP A 34 45.882 -6.084 -13.616 1.00 0.00 O ATOM 522 CB TRP A 34 43.253 -6.245 -11.744 1.00 0.00 C ATOM 523 CG TRP A 34 42.719 -6.658 -13.079 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.506 -5.823 -14.121 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.329 -7.988 -13.532 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.008 -6.552 -15.184 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.881 -7.892 -14.872 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.321 -9.252 -12.920 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.439 -9.014 -15.577 1.00 0.00 C ATOM 530 CZ3 TRP A 34 41.878 -10.381 -13.625 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.438 -10.264 -14.950 1.00 0.00 C ATOM 0 H TRP A 34 44.403 -6.094 -9.527 1.00 0.00 H new ATOM 0 HA TRP A 34 44.896 -7.632 -11.813 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.672 -6.732 -10.961 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.116 -5.171 -11.621 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.694 -4.760 -14.122 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.764 -6.150 -16.089 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.658 -9.356 -11.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.101 -8.917 -16.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 41.876 -11.347 -13.143 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.099 -11.138 -15.486 1.00 0.00 H new ATOM 542 N ALA A 35 45.988 -4.543 -11.980 1.00 0.00 N ATOM 543 CA ALA A 35 46.911 -3.693 -12.730 1.00 0.00 C ATOM 544 C ALA A 35 48.228 -4.421 -12.989 1.00 0.00 C ATOM 545 O ALA A 35 48.846 -4.249 -14.039 1.00 0.00 O ATOM 546 CB ALA A 35 47.185 -2.403 -11.955 1.00 0.00 C ATOM 0 H ALA A 35 45.707 -4.175 -11.071 1.00 0.00 H new ATOM 0 HA ALA A 35 46.449 -3.451 -13.687 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.874 -1.777 -12.522 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.249 -1.866 -11.801 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.628 -2.646 -10.989 1.00 0.00 H new ATOM 552 N ALA A 36 48.657 -5.231 -12.024 1.00 0.00 N ATOM 553 CA ALA A 36 49.832 -6.074 -12.223 1.00 0.00 C ATOM 554 C ALA A 36 49.628 -7.045 -13.386 1.00 0.00 C ATOM 555 O ALA A 36 50.570 -7.357 -14.112 1.00 0.00 O ATOM 556 CB ALA A 36 50.117 -6.869 -10.948 1.00 0.00 C ATOM 0 H ALA A 36 48.216 -5.321 -11.109 1.00 0.00 H new ATOM 0 HA ALA A 36 50.676 -5.426 -12.458 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.995 -7.497 -11.100 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.302 -6.180 -10.124 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.258 -7.497 -10.711 1.00 0.00 H new