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 -82:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 41.629 -0.396 1.287 1.00 0.00 N ATOM 411 CA ALA A 26 42.624 -1.462 1.283 1.00 0.00 C ATOM 412 C ALA A 26 42.389 -2.443 0.139 1.00 0.00 C ATOM 413 O ALA A 26 43.271 -2.647 -0.704 1.00 0.00 O ATOM 414 CB ALA A 26 42.581 -2.214 2.615 1.00 0.00 C ATOM 0 HA ALA A 26 43.604 -1.005 1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 26 43.326 -3.010 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.796 -1.523 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.590 -2.646 2.757 1.00 0.00 H new ATOM 420 N ILE A 27 41.198 -3.038 0.095 1.00 0.00 N ATOM 421 CA ILE A 27 40.903 -3.990 -0.971 1.00 0.00 C ATOM 422 C ILE A 27 41.024 -3.341 -2.352 1.00 0.00 C ATOM 423 O ILE A 27 41.376 -4.009 -3.324 1.00 0.00 O ATOM 424 CB ILE A 27 39.513 -4.611 -0.766 1.00 0.00 C ATOM 425 CG1 ILE A 27 39.318 -5.756 -1.762 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.410 -3.567 -0.964 1.00 0.00 C ATOM 427 CD1 ILE A 27 40.203 -6.937 -1.361 1.00 0.00 C ATOM 0 H ILE A 27 40.443 -2.884 0.764 1.00 0.00 H new ATOM 0 HA ILE A 27 41.644 -4.788 -0.926 1.00 0.00 H new ATOM 0 HB ILE A 27 39.449 -4.988 0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.272 -6.062 -1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.571 -5.424 -2.769 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.436 -4.033 -0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.541 -2.759 -0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.467 -3.165 -1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.064 -7.753 -2.070 1.00 0.00 H new ATOM 0 HD12 ILE A 27 41.248 -6.626 -1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.928 -7.275 -0.362 1.00 0.00 H new ATOM 439 N LEU A 28 40.743 -2.038 -2.444 1.00 0.00 N ATOM 440 CA LEU A 28 40.927 -1.326 -3.706 1.00 0.00 C ATOM 441 C LEU A 28 42.383 -1.378 -4.166 1.00 0.00 C ATOM 442 O LEU A 28 42.661 -1.483 -5.363 1.00 0.00 O ATOM 443 CB LEU A 28 40.485 0.129 -3.546 1.00 0.00 C ATOM 444 CG LEU A 28 40.529 0.834 -4.902 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.425 0.279 -5.803 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.309 2.335 -4.699 1.00 0.00 C ATOM 0 H LEU A 28 40.394 -1.466 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 28 40.316 -1.815 -4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.475 0.169 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.136 0.641 -2.838 1.00 0.00 H new ATOM 0 HG LEU A 28 41.499 0.664 -5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.457 0.782 -6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.575 -0.791 -5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.455 0.450 -5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.340 2.841 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.338 2.501 -4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.093 2.734 -4.055 1.00 0.00 H new ATOM 458 N ALA A 29 43.314 -1.357 -3.211 1.00 0.00 N ATOM 459 CA ALA A 29 44.725 -1.510 -3.556 1.00 0.00 C ATOM 460 C ALA A 29 44.974 -2.867 -4.207 1.00 0.00 C ATOM 461 O ALA A 29 45.706 -2.975 -5.195 1.00 0.00 O ATOM 462 CB ALA A 29 45.586 -1.378 -2.298 1.00 0.00 C ATOM 0 H ALA A 29 43.122 -1.238 -2.216 1.00 0.00 H new ATOM 0 HA ALA A 29 44.994 -0.727 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.637 -1.493 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.430 -0.396 -1.852 1.00 0.00 H new ATOM 0 HB3 ALA A 29 45.305 -2.151 -1.582 1.00 0.00 H new ATOM 468 N ALA A 30 44.320 -3.898 -3.675 1.00 0.00 N ATOM 469 CA ALA A 30 44.469 -5.234 -4.241 1.00 0.00 C ATOM 470 C ALA A 30 43.980 -5.273 -5.686 1.00 0.00 C ATOM 471 O ALA A 30 44.588 -5.924 -6.539 1.00 0.00 O ATOM 472 CB ALA A 30 43.692 -6.253 -3.405 1.00 0.00 C ATOM 0 H ALA A 30 43.696 -3.836 -2.871 1.00 0.00 H new ATOM 0 HA ALA A 30 45.529 -5.490 -4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 30 43.812 -7.246 -3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 30 44.075 -6.254 -2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.635 -5.986 -3.396 1.00 0.00 H new ATOM 478 N SER A 31 42.890 -4.559 -5.967 1.00 0.00 N ATOM 479 CA SER A 31 42.372 -4.515 -7.331 1.00 0.00 C ATOM 480 C SER A 31 43.395 -3.917 -8.295 1.00 0.00 C ATOM 481 O SER A 31 43.499 -4.352 -9.444 1.00 0.00 O ATOM 482 CB SER A 31 41.075 -3.708 -7.387 1.00 0.00 C ATOM 483 OG SER A 31 41.378 -2.321 -7.334 1.00 0.00 O ATOM 0 H SER A 31 42.360 -4.016 -5.285 1.00 0.00 H new ATOM 0 HA SER A 31 42.169 -5.541 -7.639 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.531 -3.938 -8.303 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.427 -3.982 -6.554 1.00 0.00 H new ATOM 0 HG SER A 31 41.520 -2.053 -6.402 1.00 0.00 H new ATOM 489 N ALA A 32 44.181 -2.946 -7.824 1.00 0.00 N ATOM 490 CA ALA A 32 45.222 -2.375 -8.671 1.00 0.00 C ATOM 491 C ALA A 32 46.222 -3.452 -9.079 1.00 0.00 C ATOM 492 O ALA A 32 46.662 -3.507 -10.232 1.00 0.00 O ATOM 493 CB ALA A 32 45.947 -1.254 -7.923 1.00 0.00 C ATOM 0 H ALA A 32 44.118 -2.550 -6.886 1.00 0.00 H new ATOM 0 HA ALA A 32 44.757 -1.967 -9.568 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.723 -0.833 -8.562 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.234 -0.474 -7.656 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.401 -1.656 -7.017 1.00 0.00 H new ATOM 499 N LEU A 33 46.563 -4.331 -8.134 1.00 0.00 N ATOM 500 CA LEU A 33 47.451 -5.443 -8.461 1.00 0.00 C ATOM 501 C LEU A 33 46.842 -6.330 -9.547 1.00 0.00 C ATOM 502 O LEU A 33 47.559 -6.854 -10.402 1.00 0.00 O ATOM 503 CB LEU A 33 47.743 -6.282 -7.207 1.00 0.00 C ATOM 504 CG LEU A 33 48.888 -5.691 -6.366 1.00 0.00 C ATOM 505 CD1 LEU A 33 50.210 -5.775 -7.134 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.604 -4.230 -5.993 1.00 0.00 C ATOM 0 H LEU A 33 46.248 -4.296 -7.165 1.00 0.00 H new ATOM 0 HA LEU A 33 48.385 -5.026 -8.838 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.842 -6.346 -6.597 1.00 0.00 H new ATOM 0 HB3 LEU A 33 48.000 -7.299 -7.504 1.00 0.00 H new ATOM 0 HG LEU A 33 48.963 -6.276 -5.449 1.00 0.00 H new ATOM 0 HD11 LEU A 33 51.011 -5.353 -6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 33 50.435 -6.818 -7.358 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.126 -5.214 -8.065 1.00 0.00 H new ATOM 0 HD21 LEU A 33 49.430 -3.839 -5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.497 -3.637 -6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 33 47.682 -4.175 -5.413 1.00 0.00 H new ATOM 518 N TRP A 34 45.514 -6.480 -9.536 1.00 0.00 N ATOM 519 CA TRP A 34 44.846 -7.198 -10.625 1.00 0.00 C ATOM 520 C TRP A 34 45.112 -6.530 -11.975 1.00 0.00 C ATOM 521 O TRP A 34 45.210 -7.203 -13.004 1.00 0.00 O ATOM 522 CB TRP A 34 43.338 -7.278 -10.385 1.00 0.00 C ATOM 523 CG TRP A 34 42.644 -8.226 -11.310 1.00 0.00 C ATOM 524 CD1 TRP A 34 41.870 -7.861 -12.358 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.651 -9.684 -11.296 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.401 -8.998 -12.987 1.00 0.00 N ATOM 527 CE2 TRP A 34 41.853 -10.148 -12.370 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.263 -10.638 -10.465 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.672 -11.512 -12.611 1.00 0.00 C ATOM 530 CZ3 TRP A 34 43.082 -12.009 -10.703 1.00 0.00 C ATOM 531 CH2 TRP A 34 42.290 -12.446 -11.773 1.00 0.00 C ATOM 0 H TRP A 34 44.895 -6.125 -8.807 1.00 0.00 H new ATOM 0 HA TRP A 34 45.257 -8.207 -10.645 1.00 0.00 H new ATOM 0 HB2 TRP A 34 43.156 -7.587 -9.355 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.905 -6.285 -10.501 1.00 0.00 H new ATOM 0 HD1 TRP A 34 41.654 -6.845 -12.655 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.795 -8.989 -13.807 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.877 -10.314 -9.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.060 -11.843 -13.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 43.557 -12.733 -10.057 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.157 -13.503 -11.951 1.00 0.00 H new ATOM 542 N ALA A 35 45.278 -5.206 -11.965 1.00 0.00 N ATOM 543 CA ALA A 35 45.647 -4.495 -13.184 1.00 0.00 C ATOM 544 C ALA A 35 46.986 -4.997 -13.713 1.00 0.00 C ATOM 545 O ALA A 35 47.182 -5.110 -14.923 1.00 0.00 O ATOM 546 CB ALA A 35 45.740 -2.995 -12.905 1.00 0.00 C ATOM 0 H ALA A 35 45.165 -4.616 -11.141 1.00 0.00 H new ATOM 0 HA ALA A 35 44.879 -4.679 -13.935 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.016 -2.471 -13.820 1.00 0.00 H new ATOM 0 HB2 ALA A 35 44.775 -2.630 -12.555 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.496 -2.813 -12.141 1.00 0.00 H new ATOM 552 N ALA A 36 47.905 -5.300 -12.799 1.00 0.00 N ATOM 553 CA ALA A 36 49.164 -5.926 -13.191 1.00 0.00 C ATOM 554 C ALA A 36 48.922 -7.278 -13.860 1.00 0.00 C ATOM 555 O ALA A 36 49.625 -7.648 -14.801 1.00 0.00 O ATOM 556 CB ALA A 36 50.053 -6.123 -11.962 1.00 0.00 C ATOM 0 H ALA A 36 47.805 -5.126 -11.799 1.00 0.00 H new ATOM 0 HA ALA A 36 49.659 -5.268 -13.905 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.991 -6.591 -12.262 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.260 -5.156 -11.504 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.542 -6.763 -11.243 1.00 0.00 H new