USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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 743 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.1) USER MOD Single : A 746 MET CE :methyl 164:sc= -0.0916 (180deg=-0.504) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.508 0.853 -11.461 1.00 0.00 N ATOM 457 CA ASP A 739 -3.038 0.008 -10.398 1.00 0.00 C ATOM 458 C ASP A 739 -3.907 0.818 -9.442 1.00 0.00 C ATOM 459 O ASP A 739 -4.922 0.328 -8.945 1.00 0.00 O ATOM 460 CB ASP A 739 -1.894 -0.655 -9.628 1.00 0.00 C ATOM 461 CG ASP A 739 -1.505 -1.997 -10.213 1.00 0.00 C ATOM 462 OD1 ASP A 739 -0.802 -2.015 -11.245 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.904 -3.033 -9.639 1.00 0.00 O ATOM 0 HA ASP A 739 -3.656 -0.765 -10.855 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.027 0.005 -9.632 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.189 -0.787 -8.587 1.00 0.00 H new ATOM 468 N ARG A 740 -3.503 2.058 -9.188 1.00 0.00 N ATOM 469 CA ARG A 740 -4.247 2.936 -8.291 1.00 0.00 C ATOM 470 C ARG A 740 -5.552 3.389 -8.935 1.00 0.00 C ATOM 471 O ARG A 740 -6.566 3.553 -8.256 1.00 0.00 O ATOM 472 CB ARG A 740 -3.398 4.152 -7.915 1.00 0.00 C ATOM 473 CG ARG A 740 -3.562 4.582 -6.466 1.00 0.00 C ATOM 474 CD ARG A 740 -2.452 4.021 -5.590 1.00 0.00 C ATOM 475 NE ARG A 740 -2.008 4.984 -4.586 1.00 0.00 N ATOM 476 CZ ARG A 740 -0.846 4.900 -3.941 1.00 0.00 C ATOM 477 NH1 ARG A 740 -0.012 3.899 -4.190 1.00 0.00 N ATOM 478 NH2 ARG A 740 -0.520 5.820 -3.042 1.00 0.00 N ATOM 0 H ARG A 740 -2.665 2.478 -9.590 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.485 2.376 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.349 3.924 -8.101 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.663 4.986 -8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.560 5.670 -6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -4.528 4.244 -6.092 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.804 3.116 -5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -1.607 3.734 -6.215 1.00 0.00 H new ATOM 0 HE ARG A 740 -2.624 5.767 -4.366 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -0.259 3.188 -4.879 1.00 0.00 H new ATOM 0 HH12 ARG A 740 0.877 3.840 -3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -1.159 6.590 -2.846 1.00 0.00 H new ATOM 0 HH22 ARG A 740 0.370 5.757 -2.547 1.00 0.00 H new ATOM 492 N LEU A 741 -5.522 3.585 -10.249 1.00 0.00 N ATOM 493 CA LEU A 741 -6.706 4.017 -10.983 1.00 0.00 C ATOM 494 C LEU A 741 -7.829 2.996 -10.841 1.00 0.00 C ATOM 495 O LEU A 741 -8.993 3.358 -10.676 1.00 0.00 O ATOM 496 CB LEU A 741 -6.370 4.226 -12.460 1.00 0.00 C ATOM 497 CG LEU A 741 -5.854 5.620 -12.816 1.00 0.00 C ATOM 498 CD1 LEU A 741 -4.376 5.744 -12.482 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.095 5.918 -14.289 1.00 0.00 C ATOM 0 H LEU A 741 -4.692 3.452 -10.827 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.043 4.964 -10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.620 3.492 -12.753 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.263 4.024 -13.052 1.00 0.00 H new ATOM 0 HG LEU A 741 -6.403 6.351 -12.222 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.027 6.743 -12.742 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.229 5.575 -11.415 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -3.812 5.003 -13.048 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.721 6.915 -14.524 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.573 5.181 -14.899 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.164 5.872 -14.499 1.00 0.00 H new ATOM 511 N LEU A 742 -7.469 1.717 -10.903 1.00 0.00 N ATOM 512 CA LEU A 742 -8.447 0.643 -10.777 1.00 0.00 C ATOM 513 C LEU A 742 -9.192 0.746 -9.450 1.00 0.00 C ATOM 514 O LEU A 742 -10.387 0.464 -9.375 1.00 0.00 O ATOM 515 CB LEU A 742 -7.759 -0.719 -10.886 1.00 0.00 C ATOM 516 CG LEU A 742 -7.576 -1.240 -12.312 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.804 -2.550 -12.308 1.00 0.00 C ATOM 518 CD2 LEU A 742 -8.926 -1.417 -12.991 1.00 0.00 C ATOM 0 H LEU A 742 -6.509 1.400 -11.039 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.168 0.741 -11.589 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.780 -0.653 -10.411 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.339 -1.448 -10.321 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.001 -0.506 -12.876 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.684 -2.905 -13.332 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.822 -2.392 -11.861 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -7.351 -3.293 -11.728 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -8.777 -1.788 -14.005 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -9.526 -2.131 -12.427 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.443 -0.458 -13.028 1.00 0.00 H new ATOM 530 N GLN A 743 -8.477 1.156 -8.408 1.00 0.00 N ATOM 531 CA GLN A 743 -9.071 1.301 -7.085 1.00 0.00 C ATOM 532 C GLN A 743 -10.180 2.348 -7.106 1.00 0.00 C ATOM 533 O GLN A 743 -11.267 2.126 -6.575 1.00 0.00 O ATOM 534 CB GLN A 743 -8.003 1.689 -6.061 1.00 0.00 C ATOM 535 CG GLN A 743 -7.357 0.496 -5.376 1.00 0.00 C ATOM 536 CD GLN A 743 -6.216 -0.090 -6.183 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.050 0.237 -5.961 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.546 -0.963 -7.127 1.00 0.00 N ATOM 0 H GLN A 743 -7.486 1.394 -8.454 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.503 0.342 -6.798 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.230 2.275 -6.559 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.453 2.332 -5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.986 0.800 -4.397 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.110 -0.273 -5.207 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.525 -1.206 -7.277 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.820 -1.391 -7.702 1.00 0.00 H new ATOM 547 N ALA A 744 -9.896 3.491 -7.724 1.00 0.00 N ATOM 548 CA ALA A 744 -10.869 4.571 -7.813 1.00 0.00 C ATOM 549 C ALA A 744 -12.010 4.204 -8.754 1.00 0.00 C ATOM 550 O ALA A 744 -13.182 4.368 -8.416 1.00 0.00 O ATOM 551 CB ALA A 744 -10.191 5.853 -8.275 1.00 0.00 C ATOM 0 H ALA A 744 -9.001 3.691 -8.170 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.290 4.733 -6.821 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -10.929 6.653 -8.338 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.414 6.131 -7.563 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.744 5.695 -9.256 1.00 0.00 H new ATOM 557 N LEU A 745 -11.661 3.705 -9.934 1.00 0.00 N ATOM 558 CA LEU A 745 -12.661 3.310 -10.921 1.00 0.00 C ATOM 559 C LEU A 745 -13.540 2.192 -10.377 1.00 0.00 C ATOM 560 O LEU A 745 -14.762 2.222 -10.520 1.00 0.00 O ATOM 561 CB LEU A 745 -11.982 2.860 -12.218 1.00 0.00 C ATOM 562 CG LEU A 745 -10.935 3.827 -12.776 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.816 3.063 -13.472 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.583 4.814 -13.736 1.00 0.00 C ATOM 0 H LEU A 745 -10.695 3.564 -10.231 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.290 4.174 -11.134 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.506 1.895 -12.044 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.750 2.704 -12.976 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.504 4.384 -11.945 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.082 3.768 -13.862 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.334 2.394 -12.759 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.230 2.479 -14.294 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.825 5.495 -14.124 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.040 4.271 -14.563 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.348 5.385 -13.210 1.00 0.00 H new ATOM 576 N MET A 746 -12.908 1.205 -9.748 1.00 0.00 N ATOM 577 CA MET A 746 -13.632 0.076 -9.177 1.00 0.00 C ATOM 578 C MET A 746 -14.416 0.503 -7.940 1.00 0.00 C ATOM 579 O MET A 746 -15.458 -0.071 -7.624 1.00 0.00 O ATOM 580 CB MET A 746 -12.662 -1.051 -8.816 1.00 0.00 C ATOM 581 CG MET A 746 -11.980 -1.674 -10.022 1.00 0.00 C ATOM 582 SD MET A 746 -10.575 -2.710 -9.568 1.00 0.00 S ATOM 583 CE MET A 746 -11.297 -3.708 -8.267 1.00 0.00 C ATOM 0 H MET A 746 -11.897 1.165 -9.621 1.00 0.00 H new ATOM 0 HA MET A 746 -14.336 -0.287 -9.925 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.901 -0.662 -8.139 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.204 -1.826 -8.274 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.704 -2.272 -10.575 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.642 -0.883 -10.692 1.00 0.00 H new ATOM 0 HE1 MET A 746 -10.664 -4.575 -8.079 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.379 -3.115 -7.356 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.288 -4.042 -8.573 1.00 0.00 H new ATOM 593 N ASP A 747 -13.910 1.515 -7.241 1.00 0.00 N ATOM 594 CA ASP A 747 -14.566 2.018 -6.040 1.00 0.00 C ATOM 595 C ASP A 747 -15.970 2.523 -6.357 1.00 0.00 C ATOM 596 O ASP A 747 -16.887 2.389 -5.546 1.00 0.00 O ATOM 597 CB ASP A 747 -13.738 3.141 -5.413 1.00 0.00 C ATOM 598 CG ASP A 747 -12.788 2.631 -4.345 1.00 0.00 C ATOM 599 OD1 ASP A 747 -12.441 1.433 -4.382 1.00 0.00 O ATOM 600 OD2 ASP A 747 -12.393 3.432 -3.470 1.00 0.00 O ATOM 0 H ASP A 747 -13.048 2.002 -7.486 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.647 1.195 -5.330 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.167 3.647 -6.192 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.407 3.882 -4.976 1.00 0.00 H new