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= -0.0262 X(o=-0.026,f=-0.026) USER MOD Single : A 746 MET CE :methyl -171:sc= 0 (180deg=-0.0352) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.577 0.774 -11.551 1.00 0.00 N ATOM 457 CA ASP A 739 -3.198 -0.010 -10.489 1.00 0.00 C ATOM 458 C ASP A 739 -4.037 0.879 -9.576 1.00 0.00 C ATOM 459 O ASP A 739 -5.140 0.509 -9.177 1.00 0.00 O ATOM 460 CB ASP A 739 -2.129 -0.736 -9.671 1.00 0.00 C ATOM 461 CG ASP A 739 -2.727 -1.644 -8.615 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.657 -2.408 -8.946 1.00 0.00 O ATOM 463 OD2 ASP A 739 -2.263 -1.593 -7.456 1.00 0.00 O ATOM 0 HA ASP A 739 -3.854 -0.747 -10.952 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.501 -1.325 -10.340 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.482 -0.002 -9.191 1.00 0.00 H new ATOM 468 N ARG A 740 -3.506 2.052 -9.249 1.00 0.00 N ATOM 469 CA ARG A 740 -4.206 2.994 -8.384 1.00 0.00 C ATOM 470 C ARG A 740 -5.537 3.412 -9.000 1.00 0.00 C ATOM 471 O ARG A 740 -6.534 3.567 -8.297 1.00 0.00 O ATOM 472 CB ARG A 740 -3.338 4.227 -8.127 1.00 0.00 C ATOM 473 CG ARG A 740 -3.506 4.810 -6.734 1.00 0.00 C ATOM 474 CD ARG A 740 -4.491 5.967 -6.728 1.00 0.00 C ATOM 475 NE ARG A 740 -5.822 5.549 -6.291 1.00 0.00 N ATOM 476 CZ ARG A 740 -6.160 5.364 -5.017 1.00 0.00 C ATOM 477 NH1 ARG A 740 -5.270 5.559 -4.052 1.00 0.00 N ATOM 478 NH2 ARG A 740 -7.392 4.986 -4.707 1.00 0.00 N ATOM 0 H ARG A 740 -2.593 2.373 -9.570 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.406 2.497 -7.435 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.291 3.962 -8.277 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.582 4.992 -8.864 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.852 4.033 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.540 5.152 -6.363 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -4.123 6.753 -6.069 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -4.555 6.394 -7.729 1.00 0.00 H new ATOM 0 HE ARG A 740 -6.533 5.390 -7.004 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -4.321 5.852 -4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -5.535 5.416 -3.077 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -8.081 4.837 -5.445 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -7.652 4.844 -3.731 1.00 0.00 H new ATOM 492 N LEU A 741 -5.544 3.589 -10.317 1.00 0.00 N ATOM 493 CA LEU A 741 -6.755 3.987 -11.026 1.00 0.00 C ATOM 494 C LEU A 741 -7.865 2.964 -10.812 1.00 0.00 C ATOM 495 O LEU A 741 -9.032 3.324 -10.659 1.00 0.00 O ATOM 496 CB LEU A 741 -6.469 4.145 -12.520 1.00 0.00 C ATOM 497 CG LEU A 741 -5.545 5.309 -12.883 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.121 5.219 -14.341 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.228 6.638 -12.605 1.00 0.00 C ATOM 0 H LEU A 741 -4.727 3.463 -10.914 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.085 4.946 -10.626 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -6.026 3.220 -12.889 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.416 4.276 -13.044 1.00 0.00 H new ATOM 0 HG LEU A 741 -4.651 5.246 -12.262 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.464 6.055 -14.581 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.591 4.281 -14.509 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.004 5.256 -14.980 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.556 7.455 -12.869 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.139 6.711 -13.200 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.480 6.703 -11.547 1.00 0.00 H new ATOM 511 N LEU A 742 -7.493 1.689 -10.800 1.00 0.00 N ATOM 512 CA LEU A 742 -8.457 0.615 -10.598 1.00 0.00 C ATOM 513 C LEU A 742 -9.172 0.781 -9.261 1.00 0.00 C ATOM 514 O LEU A 742 -10.351 0.452 -9.132 1.00 0.00 O ATOM 515 CB LEU A 742 -7.759 -0.746 -10.652 1.00 0.00 C ATOM 516 CG LEU A 742 -7.624 -1.347 -12.053 1.00 0.00 C ATOM 517 CD1 LEU A 742 -8.994 -1.677 -12.626 1.00 0.00 C ATOM 518 CD2 LEU A 742 -6.874 -0.395 -12.970 1.00 0.00 C ATOM 0 H LEU A 742 -6.531 1.374 -10.928 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.196 0.664 -11.398 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.764 -0.645 -10.219 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.310 -1.446 -10.024 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.053 -2.272 -11.978 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -8.879 -2.103 -13.623 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -9.495 -2.397 -11.979 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -9.591 -0.767 -12.688 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -6.787 -0.838 -13.962 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -7.418 0.547 -13.040 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -5.878 -0.210 -12.567 1.00 0.00 H new ATOM 530 N GLN A 743 -8.450 1.297 -8.273 1.00 0.00 N ATOM 531 CA GLN A 743 -9.015 1.514 -6.948 1.00 0.00 C ATOM 532 C GLN A 743 -10.169 2.509 -7.009 1.00 0.00 C ATOM 533 O GLN A 743 -11.238 2.272 -6.448 1.00 0.00 O ATOM 534 CB GLN A 743 -7.939 2.019 -5.986 1.00 0.00 C ATOM 535 CG GLN A 743 -6.676 1.173 -5.987 1.00 0.00 C ATOM 536 CD GLN A 743 -6.955 -0.291 -5.710 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.148 -0.692 -4.562 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.976 -1.099 -6.764 1.00 0.00 N ATOM 0 H GLN A 743 -7.472 1.573 -8.365 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.398 0.561 -6.582 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.680 3.044 -6.250 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.349 2.044 -4.976 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.180 1.268 -6.953 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -5.986 1.556 -5.235 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -6.811 -0.723 -7.698 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -7.157 -2.095 -6.640 1.00 0.00 H new ATOM 547 N ALA A 744 -9.943 3.626 -7.696 1.00 0.00 N ATOM 548 CA ALA A 744 -10.962 4.657 -7.832 1.00 0.00 C ATOM 549 C ALA A 744 -12.099 4.189 -8.731 1.00 0.00 C ATOM 550 O ALA A 744 -13.273 4.323 -8.385 1.00 0.00 O ATOM 551 CB ALA A 744 -10.348 5.938 -8.376 1.00 0.00 C ATOM 0 H ALA A 744 -9.063 3.838 -8.166 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.375 4.857 -6.843 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.122 6.700 -8.472 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.575 6.290 -7.693 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.907 5.743 -9.353 1.00 0.00 H new ATOM 557 N LEU A 745 -11.746 3.635 -9.887 1.00 0.00 N ATOM 558 CA LEU A 745 -12.740 3.143 -10.834 1.00 0.00 C ATOM 559 C LEU A 745 -13.581 2.041 -10.204 1.00 0.00 C ATOM 560 O LEU A 745 -14.806 2.029 -10.331 1.00 0.00 O ATOM 561 CB LEU A 745 -12.057 2.621 -12.101 1.00 0.00 C ATOM 562 CG LEU A 745 -11.052 3.580 -12.743 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.926 2.806 -13.416 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.749 4.488 -13.746 1.00 0.00 C ATOM 0 H LEU A 745 -10.779 3.516 -10.190 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.395 3.972 -11.102 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.544 1.690 -11.860 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.825 2.380 -12.836 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.619 4.200 -11.958 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.222 3.506 -13.866 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.409 2.198 -12.674 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.340 2.160 -14.190 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.020 5.164 -14.193 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.209 3.882 -14.527 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.518 5.069 -13.237 1.00 0.00 H new ATOM 576 N MET A 746 -12.917 1.114 -9.520 1.00 0.00 N ATOM 577 CA MET A 746 -13.605 0.007 -8.866 1.00 0.00 C ATOM 578 C MET A 746 -14.425 0.503 -7.678 1.00 0.00 C ATOM 579 O MET A 746 -15.454 -0.080 -7.338 1.00 0.00 O ATOM 580 CB MET A 746 -12.596 -1.045 -8.401 1.00 0.00 C ATOM 581 CG MET A 746 -11.904 -1.772 -9.543 1.00 0.00 C ATOM 582 SD MET A 746 -12.715 -3.324 -9.972 1.00 0.00 S ATOM 583 CE MET A 746 -12.154 -4.379 -8.637 1.00 0.00 C ATOM 0 H MET A 746 -11.904 1.108 -9.405 1.00 0.00 H new ATOM 0 HA MET A 746 -14.283 -0.446 -9.589 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.842 -0.563 -7.779 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.108 -1.775 -7.774 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.881 -1.124 -10.420 1.00 0.00 H new ATOM 0 HG3 MET A 746 -10.869 -1.972 -9.267 1.00 0.00 H new ATOM 0 HE1 MET A 746 -12.438 -5.411 -8.845 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.069 -4.311 -8.551 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.613 -4.058 -7.702 1.00 0.00 H new ATOM 593 N ASP A 747 -13.963 1.582 -7.054 1.00 0.00 N ATOM 594 CA ASP A 747 -14.656 2.153 -5.905 1.00 0.00 C ATOM 595 C ASP A 747 -16.067 2.590 -6.284 1.00 0.00 C ATOM 596 O ASP A 747 -17.024 2.337 -5.553 1.00 0.00 O ATOM 597 CB ASP A 747 -13.873 3.345 -5.351 1.00 0.00 C ATOM 598 CG ASP A 747 -14.506 3.924 -4.101 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.485 4.689 -4.231 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.023 3.612 -2.992 1.00 0.00 O ATOM 0 H ASP A 747 -13.113 2.078 -7.324 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.726 1.384 -5.136 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.853 3.033 -5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.809 4.120 -6.115 1.00 0.00 H new