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= -0.684 X(o=-0.68,f=-0.28) USER MOD Single : A 746 MET CE :methyl 146:sc= -0.567 (180deg=-1.75!) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.599 0.954 -11.546 1.00 0.00 N ATOM 457 CA ASP A 739 -3.057 0.142 -10.422 1.00 0.00 C ATOM 458 C ASP A 739 -3.962 0.953 -9.499 1.00 0.00 C ATOM 459 O ASP A 739 -5.084 0.547 -9.200 1.00 0.00 O ATOM 460 CB ASP A 739 -1.862 -0.402 -9.637 1.00 0.00 C ATOM 461 CG ASP A 739 -2.105 -1.804 -9.115 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.039 -1.982 -8.305 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.362 -2.724 -9.515 1.00 0.00 O ATOM 0 HA ASP A 739 -3.631 -0.695 -10.820 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -0.980 -0.403 -10.277 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.647 0.263 -8.800 1.00 0.00 H new ATOM 468 N ARG A 740 -3.466 2.102 -9.051 1.00 0.00 N ATOM 469 CA ARG A 740 -4.231 2.970 -8.164 1.00 0.00 C ATOM 470 C ARG A 740 -5.526 3.416 -8.830 1.00 0.00 C ATOM 471 O ARG A 740 -6.543 3.614 -8.165 1.00 0.00 O ATOM 472 CB ARG A 740 -3.400 4.190 -7.765 1.00 0.00 C ATOM 473 CG ARG A 740 -3.611 4.626 -6.324 1.00 0.00 C ATOM 474 CD ARG A 740 -4.944 5.337 -6.145 1.00 0.00 C ATOM 475 NE ARG A 740 -5.873 4.563 -5.325 1.00 0.00 N ATOM 476 CZ ARG A 740 -5.765 4.433 -4.005 1.00 0.00 C ATOM 477 NH1 ARG A 740 -4.771 5.023 -3.352 1.00 0.00 N ATOM 478 NH2 ARG A 740 -6.652 3.710 -3.336 1.00 0.00 N ATOM 0 H ARG A 740 -2.538 2.453 -9.288 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.480 2.404 -7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.344 3.965 -7.917 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.648 5.020 -8.427 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.572 3.755 -5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.801 5.289 -6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -4.776 6.310 -5.682 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -5.390 5.521 -7.122 1.00 0.00 H new ATOM 0 HE ARG A 740 -6.650 4.095 -5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -4.085 5.579 -3.862 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -4.693 4.920 -2.340 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -7.417 3.254 -3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -6.570 3.610 -2.324 1.00 0.00 H new ATOM 492 N LEU A 741 -5.484 3.572 -10.149 1.00 0.00 N ATOM 493 CA LEU A 741 -6.657 3.991 -10.906 1.00 0.00 C ATOM 494 C LEU A 741 -7.777 2.966 -10.776 1.00 0.00 C ATOM 495 O LEU A 741 -8.948 3.323 -10.645 1.00 0.00 O ATOM 496 CB LEU A 741 -6.296 4.189 -12.379 1.00 0.00 C ATOM 497 CG LEU A 741 -7.116 5.255 -13.110 1.00 0.00 C ATOM 498 CD1 LEU A 741 -7.049 6.581 -12.369 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.624 5.416 -14.540 1.00 0.00 C ATOM 0 H LEU A 741 -4.650 3.415 -10.715 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.006 4.939 -10.497 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.241 4.455 -12.446 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -6.419 3.239 -12.898 1.00 0.00 H new ATOM 0 HG LEU A 741 -8.156 4.931 -13.138 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -7.638 7.327 -12.903 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -7.449 6.456 -11.363 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.012 6.912 -12.309 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -7.218 6.178 -15.045 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.577 5.718 -14.533 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.724 4.468 -15.068 1.00 0.00 H new ATOM 511 N LEU A 742 -7.409 1.689 -10.805 1.00 0.00 N ATOM 512 CA LEU A 742 -8.384 0.611 -10.684 1.00 0.00 C ATOM 513 C LEU A 742 -9.154 0.730 -9.372 1.00 0.00 C ATOM 514 O LEU A 742 -10.350 0.447 -9.316 1.00 0.00 O ATOM 515 CB LEU A 742 -7.688 -0.749 -10.761 1.00 0.00 C ATOM 516 CG LEU A 742 -7.462 -1.282 -12.176 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.082 -0.889 -12.680 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.634 -2.793 -12.211 1.00 0.00 C ATOM 0 H LEU A 742 -6.444 1.376 -10.911 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.089 0.693 -11.511 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.723 -0.675 -10.259 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.282 -1.476 -10.206 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.208 -0.837 -12.835 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.939 -1.277 -13.689 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.995 0.197 -12.693 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.321 -1.305 -12.020 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.469 -3.155 -13.226 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -6.912 -3.257 -11.539 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.644 -3.052 -11.893 1.00 0.00 H new ATOM 530 N GLN A 743 -8.458 1.156 -8.323 1.00 0.00 N ATOM 531 CA GLN A 743 -9.078 1.318 -7.014 1.00 0.00 C ATOM 532 C GLN A 743 -10.208 2.340 -7.078 1.00 0.00 C ATOM 533 O GLN A 743 -11.296 2.111 -6.552 1.00 0.00 O ATOM 534 CB GLN A 743 -8.036 1.752 -5.983 1.00 0.00 C ATOM 535 CG GLN A 743 -7.362 0.588 -5.273 1.00 0.00 C ATOM 536 CD GLN A 743 -5.970 0.309 -5.806 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.978 0.813 -5.281 1.00 0.00 O ATOM 538 NE2 GLN A 743 -5.891 -0.498 -6.858 1.00 0.00 N ATOM 0 H GLN A 743 -7.467 1.395 -8.354 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.495 0.358 -6.711 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.275 2.354 -6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.515 2.391 -5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -7.302 0.803 -4.206 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.976 -0.306 -5.384 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -6.740 -0.894 -7.262 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -4.982 -0.722 -7.262 1.00 0.00 H new ATOM 547 N ALA A 744 -9.942 3.468 -7.729 1.00 0.00 N ATOM 548 CA ALA A 744 -10.935 4.523 -7.864 1.00 0.00 C ATOM 549 C ALA A 744 -12.058 4.101 -8.803 1.00 0.00 C ATOM 550 O ALA A 744 -13.237 4.247 -8.483 1.00 0.00 O ATOM 551 CB ALA A 744 -10.283 5.806 -8.359 1.00 0.00 C ATOM 0 H ALA A 744 -9.046 3.673 -8.171 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.368 4.707 -6.881 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.039 6.585 -8.455 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.521 6.125 -7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.821 5.628 -9.330 1.00 0.00 H new ATOM 557 N LEU A 745 -11.685 3.570 -9.965 1.00 0.00 N ATOM 558 CA LEU A 745 -12.664 3.120 -10.948 1.00 0.00 C ATOM 559 C LEU A 745 -13.539 2.017 -10.365 1.00 0.00 C ATOM 560 O LEU A 745 -14.762 2.049 -10.489 1.00 0.00 O ATOM 561 CB LEU A 745 -11.960 2.618 -12.212 1.00 0.00 C ATOM 562 CG LEU A 745 -10.927 3.578 -12.809 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.801 2.804 -13.478 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.590 4.523 -13.799 1.00 0.00 C ATOM 0 H LEU A 745 -10.713 3.441 -10.247 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.298 3.966 -11.211 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.465 1.674 -11.982 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.715 2.406 -12.969 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.500 4.171 -12.001 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.077 3.503 -13.896 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.308 2.169 -12.742 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.210 2.184 -14.276 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.842 5.199 -14.214 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.044 3.946 -14.604 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.359 5.103 -13.289 1.00 0.00 H new ATOM 576 N MET A 746 -12.900 1.041 -9.726 1.00 0.00 N ATOM 577 CA MET A 746 -13.620 -0.072 -9.120 1.00 0.00 C ATOM 578 C MET A 746 -14.397 0.390 -7.891 1.00 0.00 C ATOM 579 O MET A 746 -15.441 -0.172 -7.557 1.00 0.00 O ATOM 580 CB MET A 746 -12.649 -1.189 -8.734 1.00 0.00 C ATOM 581 CG MET A 746 -12.057 -1.919 -9.930 1.00 0.00 C ATOM 582 SD MET A 746 -11.853 -3.686 -9.630 1.00 0.00 S ATOM 583 CE MET A 746 -13.528 -4.155 -9.204 1.00 0.00 C ATOM 0 H MET A 746 -11.887 0.999 -9.615 1.00 0.00 H new ATOM 0 HA MET A 746 -14.328 -0.456 -9.854 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.839 -0.766 -8.139 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.168 -1.908 -8.100 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.702 -1.773 -10.796 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.089 -1.482 -10.176 1.00 0.00 H new ATOM 0 HE1 MET A 746 -13.727 -5.164 -9.566 1.00 0.00 H new ATOM 0 HE2 MET A 746 -13.649 -4.128 -8.121 1.00 0.00 H new ATOM 0 HE3 MET A 746 -14.229 -3.459 -9.665 1.00 0.00 H new ATOM 593 N ASP A 747 -13.881 1.415 -7.220 1.00 0.00 N ATOM 594 CA ASP A 747 -14.529 1.951 -6.029 1.00 0.00 C ATOM 595 C ASP A 747 -15.916 2.493 -6.361 1.00 0.00 C ATOM 596 O ASP A 747 -16.860 2.327 -5.589 1.00 0.00 O ATOM 597 CB ASP A 747 -13.670 3.056 -5.409 1.00 0.00 C ATOM 598 CG ASP A 747 -12.787 2.542 -4.289 1.00 0.00 C ATOM 599 OD1 ASP A 747 -13.213 1.608 -3.578 1.00 0.00 O ATOM 600 OD2 ASP A 747 -11.668 3.073 -4.123 1.00 0.00 O ATOM 0 H ASP A 747 -13.017 1.890 -7.481 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.639 1.140 -5.309 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.047 3.505 -6.182 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.318 3.844 -5.025 1.00 0.00 H new