USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 92:sc= 0.145 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 7.768 -1.151 14.154 1.00 0.00 N ATOM 392 CA GLY A 29 8.518 -0.643 15.290 1.00 0.00 C ATOM 393 C GLY A 29 9.124 0.727 14.978 1.00 0.00 C ATOM 394 O GLY A 29 8.929 1.682 15.729 1.00 0.00 O ATOM 0 HA2 GLY A 29 7.863 -0.566 16.158 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.311 -1.345 15.550 1.00 0.00 H new ATOM 398 N MET A 30 9.849 0.780 13.870 1.00 0.00 N ATOM 399 CA MET A 30 10.485 2.016 13.449 1.00 0.00 C ATOM 400 C MET A 30 9.456 3.138 13.297 1.00 0.00 C ATOM 401 O MET A 30 9.634 4.226 13.841 1.00 0.00 O ATOM 402 CB MET A 30 11.199 1.794 12.114 1.00 0.00 C ATOM 403 CG MET A 30 12.629 1.295 12.335 1.00 0.00 C ATOM 404 SD MET A 30 12.658 -0.490 12.335 1.00 0.00 S ATOM 405 CE MET A 30 14.278 -0.773 13.028 1.00 0.00 C ATOM 0 H MET A 30 10.010 -0.014 13.251 1.00 0.00 H new ATOM 0 HA MET A 30 11.206 2.310 14.212 1.00 0.00 H new ATOM 0 HB2 MET A 30 10.645 1.070 11.517 1.00 0.00 H new ATOM 0 HB3 MET A 30 11.218 2.725 11.548 1.00 0.00 H new ATOM 0 HG2 MET A 30 13.282 1.678 11.551 1.00 0.00 H new ATOM 0 HG3 MET A 30 13.013 1.673 13.282 1.00 0.00 H new ATOM 0 HE1 MET A 30 14.461 -1.845 13.099 1.00 0.00 H new ATOM 0 HE2 MET A 30 15.033 -0.318 12.387 1.00 0.00 H new ATOM 0 HE3 MET A 30 14.331 -0.329 14.022 1.00 0.00 H new ATOM 413 N ILE A 31 8.402 2.834 12.555 1.00 0.00 N ATOM 414 CA ILE A 31 7.344 3.803 12.325 1.00 0.00 C ATOM 415 C ILE A 31 6.823 4.312 13.670 1.00 0.00 C ATOM 416 O ILE A 31 6.792 5.518 13.911 1.00 0.00 O ATOM 417 CB ILE A 31 6.255 3.206 11.430 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.148 4.226 11.158 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.706 1.909 12.027 1.00 0.00 C ATOM 420 CD1 ILE A 31 4.035 3.614 10.307 1.00 0.00 C ATOM 0 H ILE A 31 8.258 1.930 12.105 1.00 0.00 H new ATOM 0 HA ILE A 31 7.730 4.667 11.784 1.00 0.00 H new ATOM 0 HB ILE A 31 6.703 2.954 10.469 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.735 4.580 12.103 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.566 5.094 10.647 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.934 1.505 11.372 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.514 1.184 12.126 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.279 2.113 13.009 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.261 4.361 10.129 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.446 3.283 9.353 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.603 2.762 10.831 1.00 0.00 H new ATOM 431 N SER A 32 6.425 3.369 14.510 1.00 0.00 N ATOM 432 CA SER A 32 5.908 3.707 15.826 1.00 0.00 C ATOM 433 C SER A 32 6.764 4.804 16.459 1.00 0.00 C ATOM 434 O SER A 32 6.247 5.675 17.156 1.00 0.00 O ATOM 435 CB SER A 32 5.865 2.476 16.734 1.00 0.00 C ATOM 436 OG SER A 32 4.771 1.618 16.419 1.00 0.00 O ATOM 0 H SER A 32 6.450 2.370 14.305 1.00 0.00 H new ATOM 0 HA SER A 32 4.888 4.074 15.709 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.799 1.922 16.639 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.788 2.795 17.774 1.00 0.00 H new ATOM 0 HG SER A 32 4.779 0.843 17.019 1.00 0.00 H new ATOM 441 N GLY A 33 8.060 4.728 16.192 1.00 0.00 N ATOM 442 CA GLY A 33 8.993 5.704 16.727 1.00 0.00 C ATOM 443 C GLY A 33 8.829 7.058 16.034 1.00 0.00 C ATOM 444 O GLY A 33 8.874 8.102 16.684 1.00 0.00 O ATOM 0 H GLY A 33 8.485 4.005 15.612 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.830 5.818 17.799 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.014 5.346 16.596 1.00 0.00 H new ATOM 448 N TRP A 34 8.639 6.996 14.724 1.00 0.00 N ATOM 449 CA TRP A 34 8.467 8.204 13.935 1.00 0.00 C ATOM 450 C TRP A 34 7.255 8.959 14.485 1.00 0.00 C ATOM 451 O TRP A 34 7.372 10.110 14.900 1.00 0.00 O ATOM 452 CB TRP A 34 8.342 7.875 12.447 1.00 0.00 C ATOM 453 CG TRP A 34 8.490 9.087 11.526 1.00 0.00 C ATOM 454 CD1 TRP A 34 9.432 10.041 11.561 1.00 0.00 C ATOM 455 CD2 TRP A 34 7.628 9.441 10.425 1.00 0.00 C ATOM 456 NE1 TRP A 34 9.240 10.978 10.567 1.00 0.00 N ATOM 457 CE2 TRP A 34 8.108 10.602 9.854 1.00 0.00 C ATOM 458 CE3 TRP A 34 6.479 8.801 9.927 1.00 0.00 C ATOM 459 CZ2 TRP A 34 7.503 11.224 8.755 1.00 0.00 C ATOM 460 CZ3 TRP A 34 5.885 9.436 8.829 1.00 0.00 C ATOM 461 CH2 TRP A 34 6.356 10.604 8.243 1.00 0.00 C ATOM 0 H TRP A 34 8.600 6.128 14.189 1.00 0.00 H new ATOM 0 HA TRP A 34 9.344 8.846 14.017 1.00 0.00 H new ATOM 0 HB2 TRP A 34 9.100 7.137 12.184 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.371 7.412 12.268 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.240 10.072 12.277 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.822 11.796 10.388 1.00 0.00 H new ATOM 0 HE3 TRP A 34 6.086 7.892 10.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 7.899 12.132 8.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 4.998 8.986 8.408 1.00 0.00 H new ATOM 0 HH2 TRP A 34 5.840 11.032 7.396 1.00 0.00 H new ATOM 471 N ALA A 35 6.118 8.279 14.468 1.00 0.00 N ATOM 472 CA ALA A 35 4.885 8.871 14.959 1.00 0.00 C ATOM 473 C ALA A 35 5.078 9.310 16.411 1.00 0.00 C ATOM 474 O ALA A 35 4.573 10.354 16.820 1.00 0.00 O ATOM 475 CB ALA A 35 3.739 7.869 14.800 1.00 0.00 C ATOM 0 H ALA A 35 6.025 7.324 14.122 1.00 0.00 H new ATOM 0 HA ALA A 35 4.627 9.757 14.379 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.814 8.313 15.168 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.624 7.612 13.747 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.962 6.968 15.371 1.00 0.00 H new ATOM 481 N SER A 36 5.810 8.490 17.151 1.00 0.00 N ATOM 482 CA SER A 36 6.077 8.781 18.550 1.00 0.00 C ATOM 483 C SER A 36 6.973 10.015 18.667 1.00 0.00 C ATOM 484 O SER A 36 6.843 10.795 19.609 1.00 0.00 O ATOM 485 CB SER A 36 6.727 7.585 19.247 1.00 0.00 C ATOM 486 OG SER A 36 5.761 6.718 19.835 1.00 0.00 O ATOM 0 H SER A 36 6.227 7.624 16.808 1.00 0.00 H new ATOM 0 HA SER A 36 5.127 8.983 19.044 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.324 7.026 18.526 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.410 7.942 20.018 1.00 0.00 H new ATOM 0 HG SER A 36 5.519 6.016 19.195 1.00 0.00 H new ATOM 491 N GLY A 37 7.864 10.155 17.695 1.00 0.00 N ATOM 492 CA GLY A 37 8.782 11.280 17.677 1.00 0.00 C ATOM 493 C GLY A 37 8.039 12.589 17.396 1.00 0.00 C ATOM 494 O GLY A 37 8.124 13.535 18.177 1.00 0.00 O ATOM 0 H GLY A 37 7.969 9.507 16.914 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.298 11.349 18.635 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.545 11.120 16.915 1.00 0.00 H new ATOM 498 N LEU A 38 7.328 12.600 16.278 1.00 0.00 N ATOM 499 CA LEU A 38 6.571 13.776 15.884 1.00 0.00 C ATOM 500 C LEU A 38 5.619 14.168 17.016 1.00 0.00 C ATOM 501 O LEU A 38 5.583 15.325 17.429 1.00 0.00 O ATOM 502 CB LEU A 38 5.869 13.538 14.546 1.00 0.00 C ATOM 503 CG LEU A 38 4.946 12.320 14.479 1.00 0.00 C ATOM 504 CD1 LEU A 38 3.559 12.652 15.032 1.00 0.00 C ATOM 505 CD2 LEU A 38 4.877 11.760 13.057 1.00 0.00 C ATOM 0 H LEU A 38 7.260 11.813 15.633 1.00 0.00 H new ATOM 0 HA LEU A 38 7.239 14.622 15.721 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.285 14.425 14.302 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.630 13.435 13.773 1.00 0.00 H new ATOM 0 HG LEU A 38 5.367 11.539 15.112 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.923 11.769 14.973 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.648 12.966 16.072 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.117 13.458 14.446 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.214 10.895 13.038 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.493 12.526 12.383 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.874 11.460 12.735 1.00 0.00 H new ATOM 516 N ALA A 39 4.873 13.179 17.486 1.00 0.00 N ATOM 517 CA ALA A 39 3.923 13.406 18.563 1.00 0.00 C ATOM 518 C ALA A 39 4.686 13.706 19.855 1.00 0.00 C ATOM 519 O ALA A 39 4.185 14.416 20.725 1.00 0.00 O ATOM 520 CB ALA A 39 3.003 12.191 18.697 1.00 0.00 C ATOM 0 H ALA A 39 4.907 12.220 17.142 1.00 0.00 H new ATOM 0 HA ALA A 39 3.293 14.268 18.344 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.291 12.361 19.504 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.463 12.039 17.763 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.599 11.306 18.920 1.00 0.00 H new ATOM 526 N GLY A 40 5.884 13.148 19.940 1.00 0.00 N ATOM 527 CA GLY A 40 6.722 13.346 21.111 1.00 0.00 C ATOM 528 C GLY A 40 7.367 14.733 21.095 1.00 0.00 C ATOM 529 O GLY A 40 8.582 14.855 20.947 1.00 0.00 O ATOM 0 H GLY A 40 6.295 12.558 19.217 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.124 13.230 22.015 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.498 12.581 21.141 1.00 0.00 H new ATOM 533 N MET A 41 6.525 15.745 21.249 1.00 0.00 N ATOM 534 CA MET A 41 6.998 17.118 21.255 1.00 0.00 C ATOM 535 C MET A 41 8.224 17.273 22.158 1.00 0.00 C ATOM 536 O MET A 41 9.138 18.034 21.844 1.00 0.00 O ATOM 537 CB MET A 41 5.882 18.041 21.748 1.00 0.00 C ATOM 538 CG MET A 41 5.942 19.399 21.044 1.00 0.00 C ATOM 539 SD MET A 41 4.329 19.834 20.417 1.00 0.00 S ATOM 540 CE MET A 41 4.716 21.383 19.618 1.00 0.00 C ATOM 0 H MET A 41 5.518 15.641 21.371 1.00 0.00 H new ATOM 0 HA MET A 41 7.283 17.388 20.238 1.00 0.00 H new ATOM 0 HB2 MET A 41 4.913 17.576 21.566 1.00 0.00 H new ATOM 0 HB3 MET A 41 5.971 18.182 22.825 1.00 0.00 H new ATOM 0 HG2 MET A 41 6.289 20.163 21.739 1.00 0.00 H new ATOM 0 HG3 MET A 41 6.661 19.362 20.226 1.00 0.00 H new ATOM 0 HE1 MET A 41 3.813 21.797 19.169 1.00 0.00 H new ATOM 0 HE2 MET A 41 5.109 22.084 20.354 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.463 21.215 18.842 1.00 0.00 H new