USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 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= -0.133 X(o=-0.13,f=0) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.530 0.937 -11.529 1.00 0.00 N ATOM 457 CA ASP A 739 -3.092 0.117 -10.462 1.00 0.00 C ATOM 458 C ASP A 739 -3.986 0.950 -9.550 1.00 0.00 C ATOM 459 O ASP A 739 -5.094 0.538 -9.206 1.00 0.00 O ATOM 460 CB ASP A 739 -1.972 -0.532 -9.645 1.00 0.00 C ATOM 461 CG ASP A 739 -0.982 0.485 -9.113 1.00 0.00 C ATOM 462 OD1 ASP A 739 -0.476 1.296 -9.916 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.713 0.469 -7.894 1.00 0.00 O ATOM 0 HA ASP A 739 -3.698 -0.665 -10.919 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -2.407 -1.083 -8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.446 -1.257 -10.266 1.00 0.00 H new ATOM 468 N ARG A 740 -3.496 2.121 -9.159 1.00 0.00 N ATOM 469 CA ARG A 740 -4.252 3.012 -8.286 1.00 0.00 C ATOM 470 C ARG A 740 -5.569 3.423 -8.937 1.00 0.00 C ATOM 471 O ARG A 740 -6.580 3.598 -8.257 1.00 0.00 O ATOM 472 CB ARG A 740 -3.426 4.255 -7.950 1.00 0.00 C ATOM 473 CG ARG A 740 -3.980 5.055 -6.783 1.00 0.00 C ATOM 474 CD ARG A 740 -3.298 6.409 -6.662 1.00 0.00 C ATOM 475 NE ARG A 740 -4.116 7.371 -5.929 1.00 0.00 N ATOM 476 CZ ARG A 740 -3.937 8.689 -5.981 1.00 0.00 C ATOM 477 NH1 ARG A 740 -2.967 9.205 -6.728 1.00 0.00 N ATOM 478 NH2 ARG A 740 -4.727 9.494 -5.284 1.00 0.00 N ATOM 0 H ARG A 740 -2.579 2.475 -9.432 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.475 2.473 -7.365 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.405 3.951 -7.720 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.377 4.897 -8.829 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -5.053 5.197 -6.915 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.844 4.494 -5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.340 6.288 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -3.086 6.798 -7.658 1.00 0.00 H new ATOM 0 HE ARG A 740 -4.869 7.012 -5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -2.355 8.590 -7.265 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -2.834 10.216 -6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -5.472 9.103 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -4.589 10.504 -5.324 1.00 0.00 H new ATOM 492 N LEU A 741 -5.550 3.573 -10.256 1.00 0.00 N ATOM 493 CA LEU A 741 -6.745 3.961 -10.996 1.00 0.00 C ATOM 494 C LEU A 741 -7.850 2.926 -10.818 1.00 0.00 C ATOM 495 O LEU A 741 -9.022 3.271 -10.674 1.00 0.00 O ATOM 496 CB LEU A 741 -6.421 4.131 -12.480 1.00 0.00 C ATOM 497 CG LEU A 741 -5.929 5.523 -12.881 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.373 5.507 -14.296 1.00 0.00 C ATOM 499 CD2 LEU A 741 -7.053 6.540 -12.758 1.00 0.00 C ATOM 0 H LEU A 741 -4.722 3.432 -10.835 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.096 4.914 -10.600 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.661 3.400 -12.756 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.314 3.897 -13.060 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.127 5.813 -12.203 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -5.028 6.506 -14.563 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.538 4.808 -14.351 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.153 5.195 -14.990 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.686 7.525 -13.047 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.876 6.253 -13.412 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.404 6.572 -11.726 1.00 0.00 H new ATOM 511 N LEU A 742 -7.467 1.652 -10.825 1.00 0.00 N ATOM 512 CA LEU A 742 -8.425 0.566 -10.659 1.00 0.00 C ATOM 513 C LEU A 742 -9.169 0.703 -9.336 1.00 0.00 C ATOM 514 O LEU A 742 -10.356 0.395 -9.245 1.00 0.00 O ATOM 515 CB LEU A 742 -7.713 -0.787 -10.723 1.00 0.00 C ATOM 516 CG LEU A 742 -6.836 -1.000 -11.958 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.215 -2.388 -11.938 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.648 -0.796 -13.228 1.00 0.00 C ATOM 0 H LEU A 742 -6.501 1.348 -10.944 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.149 0.622 -11.472 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -7.093 -0.897 -9.833 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.463 -1.577 -10.688 1.00 0.00 H new ATOM 0 HG LEU A 742 -6.032 -0.264 -11.941 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.594 -2.522 -12.824 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.601 -2.499 -11.045 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -7.004 -3.140 -11.931 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.009 -0.951 -14.097 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -8.472 -1.509 -13.251 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.046 0.219 -13.247 1.00 0.00 H new ATOM 530 N GLN A 743 -8.461 1.170 -8.312 1.00 0.00 N ATOM 531 CA GLN A 743 -9.055 1.351 -6.996 1.00 0.00 C ATOM 532 C GLN A 743 -10.186 2.371 -7.051 1.00 0.00 C ATOM 533 O GLN A 743 -11.267 2.145 -6.508 1.00 0.00 O ATOM 534 CB GLN A 743 -7.995 1.801 -5.989 1.00 0.00 C ATOM 535 CG GLN A 743 -7.319 0.650 -5.261 1.00 0.00 C ATOM 536 CD GLN A 743 -6.196 0.028 -6.069 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.018 0.272 -5.805 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.556 -0.779 -7.060 1.00 0.00 N ATOM 0 H GLN A 743 -7.476 1.429 -8.370 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.465 0.394 -6.674 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.237 2.386 -6.509 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.459 2.461 -5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.923 1.009 -4.311 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.061 -0.114 -5.029 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.544 -0.953 -7.243 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.844 -1.225 -7.638 1.00 0.00 H new ATOM 547 N ALA A 744 -9.931 3.496 -7.713 1.00 0.00 N ATOM 548 CA ALA A 744 -10.926 4.550 -7.841 1.00 0.00 C ATOM 549 C ALA A 744 -12.063 4.123 -8.761 1.00 0.00 C ATOM 550 O ALA A 744 -13.237 4.272 -8.426 1.00 0.00 O ATOM 551 CB ALA A 744 -10.280 5.829 -8.350 1.00 0.00 C ATOM 0 H ALA A 744 -9.041 3.699 -8.169 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.347 4.740 -6.854 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.037 6.608 -8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.510 6.151 -7.649 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.830 5.646 -9.326 1.00 0.00 H new ATOM 557 N LEU A 745 -11.705 3.587 -9.924 1.00 0.00 N ATOM 558 CA LEU A 745 -12.697 3.133 -10.891 1.00 0.00 C ATOM 559 C LEU A 745 -13.550 2.016 -10.300 1.00 0.00 C ATOM 560 O LEU A 745 -14.774 2.017 -10.437 1.00 0.00 O ATOM 561 CB LEU A 745 -12.011 2.646 -12.171 1.00 0.00 C ATOM 562 CG LEU A 745 -10.989 3.614 -12.771 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.851 2.849 -13.435 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.660 4.545 -13.770 1.00 0.00 C ATOM 0 H LEU A 745 -10.737 3.457 -10.219 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.345 3.975 -11.136 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.511 1.701 -11.959 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.777 2.441 -12.919 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.572 4.216 -11.964 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.135 3.555 -13.856 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.352 2.224 -12.695 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.251 2.220 -14.231 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.919 5.227 -14.187 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.105 3.957 -14.573 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.438 5.119 -13.267 1.00 0.00 H new ATOM 576 N MET A 746 -12.896 1.068 -9.638 1.00 0.00 N ATOM 577 CA MET A 746 -13.594 -0.052 -9.021 1.00 0.00 C ATOM 578 C MET A 746 -14.384 0.407 -7.800 1.00 0.00 C ATOM 579 O MET A 746 -15.419 -0.169 -7.466 1.00 0.00 O ATOM 580 CB MET A 746 -12.598 -1.143 -8.619 1.00 0.00 C ATOM 581 CG MET A 746 -11.905 -1.801 -9.801 1.00 0.00 C ATOM 582 SD MET A 746 -10.443 -2.737 -9.316 1.00 0.00 S ATOM 583 CE MET A 746 -10.646 -4.217 -10.304 1.00 0.00 C ATOM 0 H MET A 746 -11.884 1.053 -9.515 1.00 0.00 H new ATOM 0 HA MET A 746 -14.293 -0.460 -9.752 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.844 -0.710 -7.962 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.121 -1.907 -8.044 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.607 -2.466 -10.304 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.619 -1.035 -10.522 1.00 0.00 H new ATOM 0 HE1 MET A 746 -9.816 -4.898 -10.114 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.584 -4.705 -10.039 1.00 0.00 H new ATOM 0 HE3 MET A 746 -10.662 -3.950 -11.361 1.00 0.00 H new ATOM 593 N ASP A 747 -13.889 1.448 -7.137 1.00 0.00 N ATOM 594 CA ASP A 747 -14.553 1.985 -5.954 1.00 0.00 C ATOM 595 C ASP A 747 -15.950 2.488 -6.296 1.00 0.00 C ATOM 596 O ASP A 747 -16.903 2.259 -5.551 1.00 0.00 O ATOM 597 CB ASP A 747 -13.722 3.118 -5.348 1.00 0.00 C ATOM 598 CG ASP A 747 -12.778 2.630 -4.267 1.00 0.00 C ATOM 599 OD1 ASP A 747 -12.455 1.423 -4.262 1.00 0.00 O ATOM 600 OD2 ASP A 747 -12.362 3.453 -3.425 1.00 0.00 O ATOM 0 H ASP A 747 -13.032 1.936 -7.398 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.646 1.182 -5.223 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.147 3.604 -6.136 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.390 3.871 -4.930 1.00 0.00 H new