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 40.495 0.466 0.318 1.00 0.00 N ATOM 411 CA ALA A 26 41.467 -0.613 0.200 1.00 0.00 C ATOM 412 C ALA A 26 41.104 -1.551 -0.945 1.00 0.00 C ATOM 413 O ALA A 26 41.977 -1.991 -1.695 1.00 0.00 O ATOM 414 CB ALA A 26 41.529 -1.404 1.508 1.00 0.00 C ATOM 0 HA ALA A 26 42.442 -0.171 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.258 -2.209 1.412 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.826 -0.741 2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.548 -1.827 1.724 1.00 0.00 H new ATOM 420 N ILE A 27 39.811 -1.844 -1.087 1.00 0.00 N ATOM 421 CA ILE A 27 39.376 -2.739 -2.156 1.00 0.00 C ATOM 422 C ILE A 27 39.759 -2.179 -3.523 1.00 0.00 C ATOM 423 O ILE A 27 40.127 -2.935 -4.425 1.00 0.00 O ATOM 424 CB ILE A 27 37.855 -2.945 -2.086 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.433 -3.431 -0.690 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.421 -3.976 -3.132 1.00 0.00 C ATOM 427 CD1 ILE A 27 38.142 -4.740 -0.315 1.00 0.00 C ATOM 0 H ILE A 27 39.065 -1.485 -0.492 1.00 0.00 H new ATOM 0 HA ILE A 27 39.876 -3.698 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 27 37.372 -1.989 -2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.666 -2.665 0.049 1.00 0.00 H new ATOM 0 HG13 ILE A 27 36.354 -3.580 -0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.342 -4.118 -3.077 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.690 -3.621 -4.127 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.922 -4.924 -2.938 1.00 0.00 H new ATOM 0 HD11 ILE A 27 37.821 -5.056 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 27 37.888 -5.512 -1.041 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.221 -4.582 -0.315 1.00 0.00 H new ATOM 439 N LEU A 28 39.705 -0.853 -3.671 1.00 0.00 N ATOM 440 CA LEU A 28 40.184 -0.235 -4.905 1.00 0.00 C ATOM 441 C LEU A 28 41.666 -0.529 -5.131 1.00 0.00 C ATOM 442 O LEU A 28 42.103 -0.751 -6.263 1.00 0.00 O ATOM 443 CB LEU A 28 39.958 1.279 -4.862 1.00 0.00 C ATOM 444 CG LEU A 28 38.500 1.589 -5.211 1.00 0.00 C ATOM 445 CD1 LEU A 28 37.603 1.275 -4.012 1.00 0.00 C ATOM 446 CD2 LEU A 28 38.370 3.072 -5.566 1.00 0.00 C ATOM 0 H LEU A 28 39.345 -0.204 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 28 39.619 -0.662 -5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 28 40.195 1.665 -3.870 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.625 1.777 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 28 38.194 0.978 -6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 28 36.566 1.497 -4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 28 37.696 0.220 -3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 28 37.907 1.884 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 28 37.333 3.297 -5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 28 38.678 3.678 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.006 3.298 -6.422 1.00 0.00 H new ATOM 458 N ALA A 29 42.430 -0.592 -4.040 1.00 0.00 N ATOM 459 CA ALA A 29 43.835 -0.969 -4.138 1.00 0.00 C ATOM 460 C ALA A 29 43.984 -2.389 -4.672 1.00 0.00 C ATOM 461 O ALA A 29 44.869 -2.673 -5.481 1.00 0.00 O ATOM 462 CB ALA A 29 44.498 -0.870 -2.763 1.00 0.00 C ATOM 0 H ALA A 29 42.104 -0.390 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 29 44.322 -0.284 -4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.547 -1.153 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.426 0.154 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.994 -1.540 -2.067 1.00 0.00 H new ATOM 468 N ALA A 30 43.094 -3.279 -4.236 1.00 0.00 N ATOM 469 CA ALA A 30 43.145 -4.663 -4.688 1.00 0.00 C ATOM 470 C ALA A 30 42.952 -4.754 -6.197 1.00 0.00 C ATOM 471 O ALA A 30 43.622 -5.538 -6.870 1.00 0.00 O ATOM 472 CB ALA A 30 42.061 -5.482 -3.984 1.00 0.00 C ATOM 0 H ALA A 30 42.341 -3.069 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 30 44.128 -5.064 -4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.105 -6.516 -4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.223 -5.450 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.081 -5.065 -4.216 1.00 0.00 H new ATOM 478 N SER A 31 42.054 -3.926 -6.731 1.00 0.00 N ATOM 479 CA SER A 31 41.832 -3.914 -8.173 1.00 0.00 C ATOM 480 C SER A 31 43.112 -3.548 -8.918 1.00 0.00 C ATOM 481 O SER A 31 43.438 -4.148 -9.947 1.00 0.00 O ATOM 482 CB SER A 31 40.733 -2.909 -8.522 1.00 0.00 C ATOM 483 OG SER A 31 40.391 -3.047 -9.895 1.00 0.00 O ATOM 0 H SER A 31 41.481 -3.270 -6.200 1.00 0.00 H new ATOM 0 HA SER A 31 41.525 -4.914 -8.479 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.856 -3.080 -7.898 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.075 -1.894 -8.320 1.00 0.00 H new ATOM 0 HG SER A 31 39.686 -2.406 -10.123 1.00 0.00 H new ATOM 489 N ALA A 32 43.872 -2.601 -8.366 1.00 0.00 N ATOM 490 CA ALA A 32 45.144 -2.233 -8.976 1.00 0.00 C ATOM 491 C ALA A 32 46.091 -3.427 -9.001 1.00 0.00 C ATOM 492 O ALA A 32 46.794 -3.657 -9.989 1.00 0.00 O ATOM 493 CB ALA A 32 45.785 -1.085 -8.193 1.00 0.00 C ATOM 0 H ALA A 32 43.634 -2.087 -7.518 1.00 0.00 H new ATOM 0 HA ALA A 32 44.956 -1.913 -10.001 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.735 -0.816 -8.655 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.119 -0.222 -8.202 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.958 -1.399 -7.164 1.00 0.00 H new ATOM 499 N LEU A 33 46.092 -4.203 -7.917 1.00 0.00 N ATOM 500 CA LEU A 33 46.923 -5.401 -7.873 1.00 0.00 C ATOM 501 C LEU A 33 46.547 -6.369 -8.991 1.00 0.00 C ATOM 502 O LEU A 33 47.413 -7.028 -9.564 1.00 0.00 O ATOM 503 CB LEU A 33 46.764 -6.095 -6.519 1.00 0.00 C ATOM 504 CG LEU A 33 47.758 -7.255 -6.415 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.176 -6.701 -6.272 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.419 -8.106 -5.189 1.00 0.00 C ATOM 0 H LEU A 33 45.540 -4.028 -7.077 1.00 0.00 H new ATOM 0 HA LEU A 33 47.961 -5.100 -8.011 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.935 -5.383 -5.712 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.745 -6.465 -6.406 1.00 0.00 H new ATOM 0 HG LEU A 33 47.696 -7.868 -7.314 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.884 -7.527 -6.198 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.418 -6.092 -7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.238 -6.088 -5.373 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.126 -8.933 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.482 -7.491 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.408 -8.501 -5.289 1.00 0.00 H new ATOM 518 N TRP A 34 45.255 -6.435 -9.323 1.00 0.00 N ATOM 519 CA TRP A 34 44.825 -7.251 -10.457 1.00 0.00 C ATOM 520 C TRP A 34 45.489 -6.793 -11.756 1.00 0.00 C ATOM 521 O TRP A 34 45.825 -7.611 -12.619 1.00 0.00 O ATOM 522 CB TRP A 34 43.305 -7.171 -10.607 1.00 0.00 C ATOM 523 CG TRP A 34 42.745 -8.196 -11.541 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.324 -9.428 -11.175 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.539 -8.103 -12.980 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.872 -10.099 -12.297 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.984 -9.325 -13.434 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.776 -7.091 -13.926 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.675 -9.532 -14.781 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.468 -7.296 -15.280 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.919 -8.512 -15.707 1.00 0.00 C ATOM 0 H TRP A 34 44.505 -5.945 -8.835 1.00 0.00 H new ATOM 0 HA TRP A 34 45.125 -8.281 -10.263 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.844 -7.293 -9.627 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.035 -6.178 -10.965 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.338 -9.824 -10.170 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.501 -11.049 -12.285 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.198 -6.149 -13.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.251 -10.471 -15.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 42.656 -6.511 -15.998 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.684 -8.662 -16.750 1.00 0.00 H new ATOM 542 N ALA A 35 45.740 -5.488 -11.865 1.00 0.00 N ATOM 543 CA ALA A 35 46.458 -4.966 -13.021 1.00 0.00 C ATOM 544 C ALA A 35 47.860 -5.558 -13.089 1.00 0.00 C ATOM 545 O ALA A 35 48.351 -5.894 -14.163 1.00 0.00 O ATOM 546 CB ALA A 35 46.548 -3.441 -12.938 1.00 0.00 C ATOM 0 H ALA A 35 45.461 -4.786 -11.179 1.00 0.00 H new ATOM 0 HA ALA A 35 45.912 -5.247 -13.922 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.086 -3.060 -13.806 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.544 -3.018 -12.919 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.078 -3.157 -12.029 1.00 0.00 H new ATOM 552 N ALA A 36 48.501 -5.680 -11.930 1.00 0.00 N ATOM 553 CA ALA A 36 49.801 -6.340 -11.860 1.00 0.00 C ATOM 554 C ALA A 36 49.716 -7.808 -12.275 1.00 0.00 C ATOM 555 O ALA A 36 50.646 -8.346 -12.874 1.00 0.00 O ATOM 556 CB ALA A 36 50.352 -6.246 -10.436 1.00 0.00 C ATOM 0 H ALA A 36 48.147 -5.336 -11.037 1.00 0.00 H new ATOM 0 HA ALA A 36 50.468 -5.831 -12.556 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.322 -6.740 -10.388 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.464 -5.198 -10.158 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.663 -6.733 -9.746 1.00 0.00 H new