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 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 391 N GLY A 29 5.344 0.791 10.973 1.00 0.00 N ATOM 392 CA GLY A 29 4.992 2.089 10.423 1.00 0.00 C ATOM 393 C GLY A 29 4.501 3.035 11.522 1.00 0.00 C ATOM 394 O GLY A 29 4.973 4.166 11.629 1.00 0.00 O ATOM 0 HA2 GLY A 29 5.858 2.524 9.924 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.216 1.969 9.667 1.00 0.00 H new ATOM 398 N MET A 30 3.559 2.536 12.309 1.00 0.00 N ATOM 399 CA MET A 30 2.998 3.323 13.395 1.00 0.00 C ATOM 400 C MET A 30 4.093 3.782 14.361 1.00 0.00 C ATOM 401 O MET A 30 4.193 4.967 14.673 1.00 0.00 O ATOM 402 CB MET A 30 1.967 2.485 14.153 1.00 0.00 C ATOM 403 CG MET A 30 0.578 2.625 13.524 1.00 0.00 C ATOM 404 SD MET A 30 -0.506 3.509 14.633 1.00 0.00 S ATOM 405 CE MET A 30 -1.899 3.782 13.550 1.00 0.00 C ATOM 0 H MET A 30 3.170 1.598 12.217 1.00 0.00 H new ATOM 0 HA MET A 30 2.520 4.206 12.970 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.269 1.438 14.147 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.932 2.801 15.196 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.651 3.155 12.574 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.166 1.639 13.308 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.676 4.327 14.087 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.579 4.364 12.685 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.294 2.822 13.216 1.00 0.00 H new ATOM 413 N ILE A 31 4.885 2.819 14.808 1.00 0.00 N ATOM 414 CA ILE A 31 5.968 3.109 15.732 1.00 0.00 C ATOM 415 C ILE A 31 6.864 4.198 15.136 1.00 0.00 C ATOM 416 O ILE A 31 7.105 5.223 15.769 1.00 0.00 O ATOM 417 CB ILE A 31 6.719 1.827 16.097 1.00 0.00 C ATOM 418 CG1 ILE A 31 7.846 2.116 17.092 1.00 0.00 C ATOM 419 CG2 ILE A 31 7.229 1.114 14.844 1.00 0.00 C ATOM 420 CD1 ILE A 31 8.629 0.843 17.418 1.00 0.00 C ATOM 0 H ILE A 31 4.798 1.837 14.547 1.00 0.00 H new ATOM 0 HA ILE A 31 5.573 3.498 16.671 1.00 0.00 H new ATOM 0 HB ILE A 31 6.020 1.151 16.589 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.520 2.865 16.676 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.429 2.535 18.008 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.759 0.206 15.132 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.385 0.854 14.204 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.907 1.773 14.301 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.424 1.076 18.127 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.957 0.105 17.856 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.065 0.440 16.504 1.00 0.00 H new ATOM 431 N SER A 32 7.332 3.935 13.925 1.00 0.00 N ATOM 432 CA SER A 32 8.196 4.880 13.236 1.00 0.00 C ATOM 433 C SER A 32 7.672 6.304 13.429 1.00 0.00 C ATOM 434 O SER A 32 8.455 7.246 13.542 1.00 0.00 O ATOM 435 CB SER A 32 8.295 4.549 11.745 1.00 0.00 C ATOM 436 OG SER A 32 9.505 5.034 11.170 1.00 0.00 O ATOM 0 H SER A 32 7.130 3.082 13.403 1.00 0.00 H new ATOM 0 HA SER A 32 9.195 4.806 13.665 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.236 3.469 11.609 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.444 4.983 11.220 1.00 0.00 H new ATOM 0 HG SER A 32 9.531 4.801 10.218 1.00 0.00 H new ATOM 441 N GLY A 33 6.353 6.417 13.462 1.00 0.00 N ATOM 442 CA GLY A 33 5.716 7.711 13.640 1.00 0.00 C ATOM 443 C GLY A 33 5.890 8.215 15.075 1.00 0.00 C ATOM 444 O GLY A 33 6.167 9.393 15.294 1.00 0.00 O ATOM 0 H GLY A 33 5.707 5.633 13.368 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.146 8.431 12.943 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.655 7.633 13.404 1.00 0.00 H new ATOM 448 N TRP A 34 5.719 7.297 16.015 1.00 0.00 N ATOM 449 CA TRP A 34 5.854 7.633 17.422 1.00 0.00 C ATOM 450 C TRP A 34 7.235 8.256 17.630 1.00 0.00 C ATOM 451 O TRP A 34 7.354 9.331 18.216 1.00 0.00 O ATOM 452 CB TRP A 34 5.613 6.405 18.304 1.00 0.00 C ATOM 453 CG TRP A 34 5.433 6.732 19.788 1.00 0.00 C ATOM 454 CD1 TRP A 34 4.626 7.648 20.340 1.00 0.00 C ATOM 455 CD2 TRP A 34 6.112 6.102 20.895 1.00 0.00 C ATOM 456 NE1 TRP A 34 4.734 7.656 21.716 1.00 0.00 N ATOM 457 CE2 TRP A 34 5.666 6.686 22.064 1.00 0.00 C ATOM 458 CE3 TRP A 34 7.071 5.074 20.909 1.00 0.00 C ATOM 459 CZ2 TRP A 34 6.124 6.307 23.332 1.00 0.00 C ATOM 460 CZ3 TRP A 34 7.518 4.709 22.183 1.00 0.00 C ATOM 461 CH2 TRP A 34 7.080 5.286 23.370 1.00 0.00 C ATOM 0 H TRP A 34 5.488 6.321 15.830 1.00 0.00 H new ATOM 0 HA TRP A 34 5.097 8.359 17.719 1.00 0.00 H new ATOM 0 HB2 TRP A 34 4.726 5.882 17.947 1.00 0.00 H new ATOM 0 HB3 TRP A 34 6.453 5.719 18.193 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.972 8.299 19.778 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.224 8.262 22.359 1.00 0.00 H new ATOM 0 HE3 TRP A 34 7.434 4.603 20.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 5.759 6.778 24.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 8.256 3.923 22.250 1.00 0.00 H new ATOM 0 HH2 TRP A 34 7.476 4.948 24.316 1.00 0.00 H new ATOM 471 N ALA A 35 8.246 7.554 17.137 1.00 0.00 N ATOM 472 CA ALA A 35 9.614 8.025 17.261 1.00 0.00 C ATOM 473 C ALA A 35 9.788 9.300 16.433 1.00 0.00 C ATOM 474 O ALA A 35 10.532 10.200 16.819 1.00 0.00 O ATOM 475 CB ALA A 35 10.577 6.916 16.832 1.00 0.00 C ATOM 0 H ALA A 35 8.144 6.663 16.651 1.00 0.00 H new ATOM 0 HA ALA A 35 9.842 8.272 18.298 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.604 7.270 16.925 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.434 6.044 17.470 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.380 6.644 15.795 1.00 0.00 H new ATOM 481 N SER A 36 9.089 9.335 15.308 1.00 0.00 N ATOM 482 CA SER A 36 9.156 10.485 14.421 1.00 0.00 C ATOM 483 C SER A 36 8.565 11.715 15.113 1.00 0.00 C ATOM 484 O SER A 36 9.028 12.834 14.899 1.00 0.00 O ATOM 485 CB SER A 36 8.421 10.211 13.107 1.00 0.00 C ATOM 486 OG SER A 36 8.641 11.241 12.148 1.00 0.00 O ATOM 0 H SER A 36 8.474 8.586 14.990 1.00 0.00 H new ATOM 0 HA SER A 36 10.203 10.676 14.187 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.754 9.257 12.697 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.352 10.119 13.302 1.00 0.00 H new ATOM 0 HG SER A 36 8.157 11.029 11.323 1.00 0.00 H new ATOM 491 N GLY A 37 7.551 11.465 15.928 1.00 0.00 N ATOM 492 CA GLY A 37 6.891 12.539 16.652 1.00 0.00 C ATOM 493 C GLY A 37 7.765 13.041 17.803 1.00 0.00 C ATOM 494 O GLY A 37 7.975 14.245 17.950 1.00 0.00 O ATOM 0 H GLY A 37 7.170 10.535 16.103 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.673 13.361 15.971 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.936 12.186 17.042 1.00 0.00 H new ATOM 498 N LEU A 38 8.253 12.094 18.591 1.00 0.00 N ATOM 499 CA LEU A 38 9.099 12.425 19.724 1.00 0.00 C ATOM 500 C LEU A 38 10.296 13.246 19.239 1.00 0.00 C ATOM 501 O LEU A 38 10.585 14.310 19.783 1.00 0.00 O ATOM 502 CB LEU A 38 9.492 11.158 20.489 1.00 0.00 C ATOM 503 CG LEU A 38 8.337 10.254 20.924 1.00 0.00 C ATOM 504 CD1 LEU A 38 8.762 8.784 20.925 1.00 0.00 C ATOM 505 CD2 LEU A 38 7.780 10.690 22.281 1.00 0.00 C ATOM 0 H LEU A 38 8.078 11.097 18.467 1.00 0.00 H new ATOM 0 HA LEU A 38 8.555 13.044 20.437 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.169 10.575 19.864 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.052 11.452 21.377 1.00 0.00 H new ATOM 0 HG LEU A 38 7.531 10.356 20.197 1.00 0.00 H new ATOM 0 HD11 LEU A 38 7.923 8.163 21.238 1.00 0.00 H new ATOM 0 HD12 LEU A 38 9.073 8.495 19.921 1.00 0.00 H new ATOM 0 HD13 LEU A 38 9.593 8.646 21.617 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.960 10.031 22.567 1.00 0.00 H new ATOM 0 HD22 LEU A 38 8.568 10.636 23.032 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.415 11.715 22.212 1.00 0.00 H new ATOM 516 N ALA A 39 10.959 12.719 18.220 1.00 0.00 N ATOM 517 CA ALA A 39 12.118 13.389 17.654 1.00 0.00 C ATOM 518 C ALA A 39 11.684 14.725 17.048 1.00 0.00 C ATOM 519 O ALA A 39 12.487 15.650 16.935 1.00 0.00 O ATOM 520 CB ALA A 39 12.789 12.473 16.629 1.00 0.00 C ATOM 0 H ALA A 39 10.716 11.836 17.772 1.00 0.00 H new ATOM 0 HA ALA A 39 12.854 13.603 18.429 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.658 12.976 16.205 1.00 0.00 H new ATOM 0 HB2 ALA A 39 13.106 11.551 17.117 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.082 12.238 15.833 1.00 0.00 H new ATOM 526 N GLY A 40 10.414 14.784 16.674 1.00 0.00 N ATOM 527 CA GLY A 40 9.863 15.991 16.081 1.00 0.00 C ATOM 528 C GLY A 40 9.634 17.067 17.144 1.00 0.00 C ATOM 529 O GLY A 40 8.500 17.488 17.371 1.00 0.00 O ATOM 0 H GLY A 40 9.751 14.015 16.770 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.543 16.368 15.317 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.921 15.759 15.584 1.00 0.00 H new ATOM 533 N MET A 41 10.727 17.482 17.768 1.00 0.00 N ATOM 534 CA MET A 41 10.659 18.501 18.800 1.00 0.00 C ATOM 535 C MET A 41 9.521 18.211 19.783 1.00 0.00 C ATOM 536 O MET A 41 9.148 17.055 19.981 1.00 0.00 O ATOM 537 CB MET A 41 10.438 19.870 18.154 1.00 0.00 C ATOM 538 CG MET A 41 11.755 20.449 17.633 1.00 0.00 C ATOM 539 SD MET A 41 12.242 21.849 18.627 1.00 0.00 S ATOM 540 CE MET A 41 11.351 23.149 17.789 1.00 0.00 C ATOM 0 H MET A 41 11.665 17.130 17.578 1.00 0.00 H new ATOM 0 HA MET A 41 11.600 18.497 19.350 1.00 0.00 H new ATOM 0 HB2 MET A 41 9.727 19.778 17.333 1.00 0.00 H new ATOM 0 HB3 MET A 41 9.999 20.553 18.881 1.00 0.00 H new ATOM 0 HG2 MET A 41 12.533 19.686 17.659 1.00 0.00 H new ATOM 0 HG3 MET A 41 11.642 20.753 16.592 1.00 0.00 H new ATOM 0 HE1 MET A 41 11.544 24.100 18.284 1.00 0.00 H new ATOM 0 HE2 MET A 41 11.681 23.206 16.752 1.00 0.00 H new ATOM 0 HE3 MET A 41 10.283 22.935 17.819 1.00 0.00 H new