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 40.333 -0.453 0.632 1.00 0.00 N ATOM 411 CA ALA A 26 41.275 -1.565 0.611 1.00 0.00 C ATOM 412 C ALA A 26 41.022 -2.496 -0.570 1.00 0.00 C ATOM 413 O ALA A 26 41.952 -2.828 -1.310 1.00 0.00 O ATOM 414 CB ALA A 26 41.169 -2.358 1.915 1.00 0.00 C ATOM 0 HA ALA A 26 42.277 -1.149 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 26 41.875 -3.188 1.894 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.400 -1.706 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.156 -2.746 2.024 1.00 0.00 H new ATOM 420 N ILE A 27 39.766 -2.908 -0.757 1.00 0.00 N ATOM 421 CA ILE A 27 39.451 -3.780 -1.886 1.00 0.00 C ATOM 422 C ILE A 27 39.795 -3.109 -3.216 1.00 0.00 C ATOM 423 O ILE A 27 40.184 -3.790 -4.168 1.00 0.00 O ATOM 424 CB ILE A 27 37.984 -4.237 -1.842 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.717 -5.227 -2.980 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.024 -3.052 -1.964 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.417 -5.985 -2.703 1.00 0.00 C ATOM 0 H ILE A 27 38.975 -2.661 -0.162 1.00 0.00 H new ATOM 0 HA ILE A 27 40.072 -4.672 -1.803 1.00 0.00 H new ATOM 0 HB ILE A 27 37.811 -4.718 -0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.645 -4.696 -3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.547 -5.928 -3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 27 35.996 -3.412 -1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.194 -2.359 -1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.197 -2.539 -2.910 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.227 -6.689 -3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.506 -6.529 -1.762 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.590 -5.278 -2.636 1.00 0.00 H new ATOM 439 N LEU A 28 39.689 -1.778 -3.281 1.00 0.00 N ATOM 440 CA LEU A 28 40.137 -1.064 -4.475 1.00 0.00 C ATOM 441 C LEU A 28 41.628 -1.293 -4.725 1.00 0.00 C ATOM 442 O LEU A 28 42.066 -1.423 -5.870 1.00 0.00 O ATOM 443 CB LEU A 28 39.872 0.435 -4.319 1.00 0.00 C ATOM 444 CG LEU A 28 40.177 1.150 -5.637 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.113 0.784 -6.675 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.167 2.663 -5.411 1.00 0.00 C ATOM 0 H LEU A 28 39.307 -1.189 -2.541 1.00 0.00 H new ATOM 0 HA LEU A 28 39.578 -1.449 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.833 0.603 -4.034 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.492 0.843 -3.520 1.00 0.00 H new ATOM 0 HG LEU A 28 41.158 0.842 -5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.330 1.293 -7.614 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.118 -0.294 -6.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.132 1.092 -6.314 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.384 3.173 -6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.186 2.970 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.924 2.926 -4.672 1.00 0.00 H new ATOM 458 N ALA A 29 42.402 -1.400 -3.645 1.00 0.00 N ATOM 459 CA ALA A 29 43.820 -1.717 -3.771 1.00 0.00 C ATOM 460 C ALA A 29 44.019 -3.089 -4.405 1.00 0.00 C ATOM 461 O ALA A 29 44.916 -3.283 -5.228 1.00 0.00 O ATOM 462 CB ALA A 29 44.486 -1.691 -2.394 1.00 0.00 C ATOM 0 H ALA A 29 42.075 -1.274 -2.687 1.00 0.00 H new ATOM 0 HA ALA A 29 44.278 -0.966 -4.415 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.545 -1.929 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.378 -0.699 -1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.010 -2.427 -1.746 1.00 0.00 H new ATOM 468 N ALA A 30 43.160 -4.037 -4.037 1.00 0.00 N ATOM 469 CA ALA A 30 43.240 -5.373 -4.612 1.00 0.00 C ATOM 470 C ALA A 30 43.038 -5.326 -6.123 1.00 0.00 C ATOM 471 O ALA A 30 43.727 -6.021 -6.874 1.00 0.00 O ATOM 472 CB ALA A 30 42.175 -6.274 -3.983 1.00 0.00 C ATOM 0 H ALA A 30 42.413 -3.907 -3.355 1.00 0.00 H new ATOM 0 HA ALA A 30 44.231 -5.776 -4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.240 -7.272 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.339 -6.335 -2.907 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.186 -5.858 -4.176 1.00 0.00 H new ATOM 478 N SER A 31 42.117 -4.477 -6.570 1.00 0.00 N ATOM 479 CA SER A 31 41.898 -4.308 -8.003 1.00 0.00 C ATOM 480 C SER A 31 43.168 -3.824 -8.697 1.00 0.00 C ATOM 481 O SER A 31 43.496 -4.271 -9.799 1.00 0.00 O ATOM 482 CB SER A 31 40.773 -3.301 -8.240 1.00 0.00 C ATOM 483 OG SER A 31 39.623 -3.705 -7.509 1.00 0.00 O ATOM 0 H SER A 31 41.520 -3.905 -5.973 1.00 0.00 H new ATOM 0 HA SER A 31 41.621 -5.276 -8.421 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.087 -2.306 -7.926 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.540 -3.241 -9.303 1.00 0.00 H new ATOM 0 HG SER A 31 38.899 -3.061 -7.656 1.00 0.00 H new ATOM 489 N ALA A 32 43.912 -2.943 -8.028 1.00 0.00 N ATOM 490 CA ALA A 32 45.173 -2.469 -8.586 1.00 0.00 C ATOM 491 C ALA A 32 46.141 -3.630 -8.782 1.00 0.00 C ATOM 492 O ALA A 32 46.841 -3.704 -9.794 1.00 0.00 O ATOM 493 CB ALA A 32 45.799 -1.430 -7.653 1.00 0.00 C ATOM 0 H ALA A 32 43.668 -2.551 -7.118 1.00 0.00 H new ATOM 0 HA ALA A 32 44.972 -2.012 -9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.741 -1.081 -8.077 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.118 -0.587 -7.538 1.00 0.00 H new ATOM 0 HB3 ALA A 32 45.985 -1.881 -6.678 1.00 0.00 H new ATOM 499 N LEU A 33 46.165 -4.549 -7.817 1.00 0.00 N ATOM 500 CA LEU A 33 47.023 -5.723 -7.946 1.00 0.00 C ATOM 501 C LEU A 33 46.657 -6.532 -9.188 1.00 0.00 C ATOM 502 O LEU A 33 47.534 -7.071 -9.865 1.00 0.00 O ATOM 503 CB LEU A 33 46.889 -6.607 -6.704 1.00 0.00 C ATOM 504 CG LEU A 33 47.911 -7.744 -6.769 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.317 -7.180 -6.552 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.602 -8.771 -5.678 1.00 0.00 C ATOM 0 H LEU A 33 45.615 -4.506 -6.959 1.00 0.00 H new ATOM 0 HA LEU A 33 48.054 -5.381 -8.043 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.048 -6.013 -5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.880 -7.015 -6.643 1.00 0.00 H new ATOM 0 HG LEU A 33 47.858 -8.224 -7.746 1.00 0.00 H new ATOM 0 HD11 LEU A 33 50.045 -7.990 -6.598 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.539 -6.448 -7.328 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.370 -6.700 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.330 -9.581 -5.724 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.655 -8.291 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.601 -9.174 -5.831 1.00 0.00 H new ATOM 518 N TRP A 34 45.363 -6.591 -9.506 1.00 0.00 N ATOM 519 CA TRP A 34 44.938 -7.234 -10.749 1.00 0.00 C ATOM 520 C TRP A 34 45.560 -6.552 -11.969 1.00 0.00 C ATOM 521 O TRP A 34 45.884 -7.204 -12.963 1.00 0.00 O ATOM 522 CB TRP A 34 43.413 -7.201 -10.862 1.00 0.00 C ATOM 523 CG TRP A 34 42.881 -8.064 -11.961 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.408 -7.612 -13.145 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.757 -9.518 -12.000 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.003 -8.692 -13.908 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.198 -9.888 -13.248 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.071 -10.538 -11.087 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.960 -11.225 -13.575 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.835 -11.882 -11.412 1.00 0.00 C ATOM 531 CH2 TRP A 34 42.281 -12.226 -12.652 1.00 0.00 C ATOM 0 H TRP A 34 44.607 -6.211 -8.936 1.00 0.00 H new ATOM 0 HA TRP A 34 45.280 -8.269 -10.725 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.979 -7.522 -9.915 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.090 -6.173 -11.028 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.355 -6.576 -13.446 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.608 -8.614 -14.845 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.497 -10.286 -10.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.532 -11.484 -14.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 43.082 -12.657 -10.701 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.102 -13.263 -12.895 1.00 0.00 H new ATOM 542 N ALA A 35 45.773 -5.238 -11.871 1.00 0.00 N ATOM 543 CA ALA A 35 46.463 -4.513 -12.932 1.00 0.00 C ATOM 544 C ALA A 35 47.889 -5.025 -13.104 1.00 0.00 C ATOM 545 O ALA A 35 48.384 -5.153 -14.223 1.00 0.00 O ATOM 546 CB ALA A 35 46.496 -3.019 -12.605 1.00 0.00 C ATOM 0 H ALA A 35 45.482 -4.664 -11.080 1.00 0.00 H new ATOM 0 HA ALA A 35 45.919 -4.675 -13.863 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.013 -2.484 -13.401 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.477 -2.643 -12.517 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.022 -2.864 -11.663 1.00 0.00 H new ATOM 552 N ALA A 36 48.542 -5.315 -11.981 1.00 0.00 N ATOM 553 CA ALA A 36 49.895 -5.856 -12.024 1.00 0.00 C ATOM 554 C ALA A 36 49.940 -7.202 -12.741 1.00 0.00 C ATOM 555 O ALA A 36 50.910 -7.508 -13.434 1.00 0.00 O ATOM 556 CB ALA A 36 50.432 -6.021 -10.602 1.00 0.00 C ATOM 0 H ALA A 36 48.162 -5.186 -11.043 1.00 0.00 H new ATOM 0 HA ALA A 36 50.516 -5.154 -12.580 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.443 -6.426 -10.640 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.447 -5.051 -10.104 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.789 -6.704 -10.047 1.00 0.00 H new