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 40.465 -0.145 0.662 1.00 0.00 N ATOM 411 CA ALA A 26 41.434 -1.233 0.718 1.00 0.00 C ATOM 412 C ALA A 26 41.242 -2.211 -0.436 1.00 0.00 C ATOM 413 O ALA A 26 42.186 -2.499 -1.180 1.00 0.00 O ATOM 414 CB ALA A 26 41.299 -1.982 2.044 1.00 0.00 C ATOM 0 HA ALA A 26 42.430 -0.797 0.636 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.026 -2.794 2.079 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.482 -1.295 2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.293 -2.392 2.129 1.00 0.00 H new ATOM 420 N ILE A 27 40.019 -2.715 -0.595 1.00 0.00 N ATOM 421 CA ILE A 27 39.755 -3.659 -1.675 1.00 0.00 C ATOM 422 C ILE A 27 40.052 -3.040 -3.041 1.00 0.00 C ATOM 423 O ILE A 27 40.473 -3.745 -3.961 1.00 0.00 O ATOM 424 CB ILE A 27 38.313 -4.179 -1.605 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.131 -5.298 -2.632 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.308 -3.059 -1.882 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.877 -6.109 -2.291 1.00 0.00 C ATOM 0 H ILE A 27 39.216 -2.492 -0.006 1.00 0.00 H new ATOM 0 HA ILE A 27 40.427 -4.508 -1.547 1.00 0.00 H new ATOM 0 HB ILE A 27 38.130 -4.559 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.042 -4.876 -3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.006 -5.947 -2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.295 -3.457 -1.826 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.429 -2.270 -1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.483 -2.651 -2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.749 -6.906 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.984 -6.544 -1.297 1.00 0.00 H new ATOM 0 HD13 ILE A 27 36.005 -5.455 -2.309 1.00 0.00 H new ATOM 439 N LEU A 28 39.865 -1.722 -3.174 1.00 0.00 N ATOM 440 CA LEU A 28 40.246 -1.048 -4.413 1.00 0.00 C ATOM 441 C LEU A 28 41.740 -1.205 -4.687 1.00 0.00 C ATOM 442 O LEU A 28 42.160 -1.366 -5.837 1.00 0.00 O ATOM 443 CB LEU A 28 39.893 0.440 -4.333 1.00 0.00 C ATOM 444 CG LEU A 28 40.145 1.102 -5.689 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.109 0.606 -6.700 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.028 2.622 -5.546 1.00 0.00 C ATOM 0 H LEU A 28 39.463 -1.117 -2.458 1.00 0.00 H new ATOM 0 HA LEU A 28 39.693 -1.510 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.848 0.561 -4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.493 0.925 -3.563 1.00 0.00 H new ATOM 0 HG LEU A 28 41.146 0.845 -6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.289 1.078 -7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.191 -0.476 -6.804 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.109 0.862 -6.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.208 3.093 -6.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.028 2.879 -5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.765 2.978 -4.826 1.00 0.00 H new ATOM 458 N ALA A 29 42.543 -1.214 -3.623 1.00 0.00 N ATOM 459 CA ALA A 29 43.973 -1.467 -3.773 1.00 0.00 C ATOM 460 C ALA A 29 44.221 -2.859 -4.343 1.00 0.00 C ATOM 461 O ALA A 29 45.097 -3.052 -5.189 1.00 0.00 O ATOM 462 CB ALA A 29 44.672 -1.335 -2.419 1.00 0.00 C ATOM 0 H ALA A 29 42.234 -1.052 -2.665 1.00 0.00 H new ATOM 0 HA ALA A 29 44.379 -0.730 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.738 -1.525 -2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.525 -0.327 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.251 -2.058 -1.720 1.00 0.00 H new ATOM 468 N ALA A 30 43.417 -3.826 -3.903 1.00 0.00 N ATOM 469 CA ALA A 30 43.536 -5.182 -4.429 1.00 0.00 C ATOM 470 C ALA A 30 43.281 -5.204 -5.934 1.00 0.00 C ATOM 471 O ALA A 30 43.956 -5.920 -6.677 1.00 0.00 O ATOM 472 CB ALA A 30 42.534 -6.102 -3.727 1.00 0.00 C ATOM 0 H ALA A 30 42.691 -3.699 -3.198 1.00 0.00 H new ATOM 0 HA ALA A 30 44.550 -5.534 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.628 -7.113 -4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.738 -6.112 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.522 -5.737 -3.900 1.00 0.00 H new ATOM 478 N SER A 31 42.326 -4.392 -6.386 1.00 0.00 N ATOM 479 CA SER A 31 42.055 -4.291 -7.816 1.00 0.00 C ATOM 480 C SER A 31 43.288 -3.813 -8.577 1.00 0.00 C ATOM 481 O SER A 31 43.575 -4.291 -9.677 1.00 0.00 O ATOM 482 CB SER A 31 40.902 -3.317 -8.055 1.00 0.00 C ATOM 483 OG SER A 31 39.781 -3.722 -7.282 1.00 0.00 O ATOM 0 H SER A 31 41.738 -3.805 -5.794 1.00 0.00 H new ATOM 0 HA SER A 31 41.786 -5.282 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.202 -2.306 -7.781 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.641 -3.296 -9.113 1.00 0.00 H new ATOM 0 HG SER A 31 39.039 -3.099 -7.431 1.00 0.00 H new ATOM 489 N ALA A 32 44.046 -2.896 -7.974 1.00 0.00 N ATOM 490 CA ALA A 32 45.275 -2.432 -8.604 1.00 0.00 C ATOM 491 C ALA A 32 46.251 -3.589 -8.792 1.00 0.00 C ATOM 492 O ALA A 32 46.908 -3.702 -9.831 1.00 0.00 O ATOM 493 CB ALA A 32 45.927 -1.346 -7.746 1.00 0.00 C ATOM 0 H ALA A 32 43.835 -2.470 -7.071 1.00 0.00 H new ATOM 0 HA ALA A 32 45.025 -2.019 -9.581 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.845 -1.006 -8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.241 -0.506 -7.639 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.161 -1.751 -6.762 1.00 0.00 H new ATOM 499 N LEU A 33 46.330 -4.465 -7.788 1.00 0.00 N ATOM 500 CA LEU A 33 47.215 -5.619 -7.894 1.00 0.00 C ATOM 501 C LEU A 33 46.829 -6.497 -9.082 1.00 0.00 C ATOM 502 O LEU A 33 47.695 -7.036 -9.772 1.00 0.00 O ATOM 503 CB LEU A 33 47.152 -6.447 -6.607 1.00 0.00 C ATOM 504 CG LEU A 33 47.535 -5.577 -5.407 1.00 0.00 C ATOM 505 CD1 LEU A 33 47.363 -6.383 -4.118 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.997 -5.139 -5.532 1.00 0.00 C ATOM 0 H LEU A 33 45.806 -4.399 -6.916 1.00 0.00 H new ATOM 0 HA LEU A 33 48.231 -5.253 -8.046 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.147 -6.847 -6.471 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.828 -7.299 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 33 46.891 -4.698 -5.382 1.00 0.00 H new ATOM 0 HD11 LEU A 33 47.636 -5.764 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 33 46.324 -6.698 -4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.007 -7.262 -4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.266 -4.520 -4.676 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.639 -6.019 -5.559 1.00 0.00 H new ATOM 0 HD23 LEU A 33 49.128 -4.566 -6.450 1.00 0.00 H new ATOM 518 N TRP A 34 45.524 -6.615 -9.344 1.00 0.00 N ATOM 519 CA TRP A 34 45.078 -7.320 -10.548 1.00 0.00 C ATOM 520 C TRP A 34 45.609 -6.652 -11.817 1.00 0.00 C ATOM 521 O TRP A 34 45.897 -7.326 -12.809 1.00 0.00 O ATOM 522 CB TRP A 34 43.550 -7.403 -10.598 1.00 0.00 C ATOM 523 CG TRP A 34 42.970 -8.340 -9.585 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.945 -8.042 -8.753 1.00 0.00 C ATOM 525 CD2 TRP A 34 43.357 -9.712 -9.278 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.678 -9.140 -7.958 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.521 -10.195 -8.242 1.00 0.00 C ATOM 528 CE3 TRP A 34 44.341 -10.576 -9.792 1.00 0.00 C ATOM 529 CZ2 TRP A 34 42.658 -11.490 -7.734 1.00 0.00 C ATOM 530 CZ3 TRP A 34 44.481 -11.877 -9.284 1.00 0.00 C ATOM 531 CH2 TRP A 34 43.642 -12.333 -8.258 1.00 0.00 C ATOM 0 H TRP A 34 44.777 -6.243 -8.757 1.00 0.00 H new ATOM 0 HA TRP A 34 45.483 -8.331 -10.501 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.135 -6.408 -10.441 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.244 -7.722 -11.594 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.421 -7.099 -8.716 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.947 -9.167 -7.248 1.00 0.00 H new ATOM 0 HE3 TRP A 34 44.993 -10.236 -10.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.009 -11.836 -6.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 45.240 -12.531 -9.686 1.00 0.00 H new ATOM 0 HH2 TRP A 34 43.756 -13.335 -7.872 1.00 0.00 H new ATOM 542 N ALA A 35 45.788 -5.331 -11.770 1.00 0.00 N ATOM 543 CA ALA A 35 46.391 -4.624 -12.896 1.00 0.00 C ATOM 544 C ALA A 35 47.804 -5.138 -13.157 1.00 0.00 C ATOM 545 O ALA A 35 48.225 -5.265 -14.307 1.00 0.00 O ATOM 546 CB ALA A 35 46.436 -3.122 -12.607 1.00 0.00 C ATOM 0 H ALA A 35 45.529 -4.740 -10.980 1.00 0.00 H new ATOM 0 HA ALA A 35 45.782 -4.804 -13.782 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.887 -2.602 -13.452 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.423 -2.751 -12.452 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.030 -2.942 -11.711 1.00 0.00 H new ATOM 552 N ALA A 36 48.530 -5.432 -12.081 1.00 0.00 N ATOM 553 CA ALA A 36 49.833 -6.077 -12.212 1.00 0.00 C ATOM 554 C ALA A 36 49.711 -7.452 -12.869 1.00 0.00 C ATOM 555 O ALA A 36 50.586 -7.866 -13.630 1.00 0.00 O ATOM 556 CB ALA A 36 50.478 -6.227 -10.833 1.00 0.00 C ATOM 0 H ALA A 36 48.243 -5.237 -11.122 1.00 0.00 H new ATOM 0 HA ALA A 36 50.456 -5.448 -12.848 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.450 -6.709 -10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.607 -5.243 -10.383 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.837 -6.836 -10.196 1.00 0.00 H new