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 :FLIP amide:sc= -0.189 F(o=-1.6,f=-0.19) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.415 0.768 -11.448 1.00 0.00 N ATOM 457 CA ASP A 739 -3.329 -0.057 -10.664 1.00 0.00 C ATOM 458 C ASP A 739 -4.178 0.803 -9.735 1.00 0.00 C ATOM 459 O ASP A 739 -5.314 0.453 -9.414 1.00 0.00 O ATOM 460 CB ASP A 739 -2.546 -1.088 -9.851 1.00 0.00 C ATOM 461 CG ASP A 739 -2.254 -2.348 -10.643 1.00 0.00 C ATOM 462 OD1 ASP A 739 -1.232 -2.374 -11.360 1.00 0.00 O ATOM 463 OD2 ASP A 739 -3.047 -3.308 -10.546 1.00 0.00 O ATOM 0 HA ASP A 739 -3.993 -0.577 -11.354 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.607 -0.646 -9.517 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -3.112 -1.347 -8.956 1.00 0.00 H new ATOM 468 N ARG A 740 -3.619 1.931 -9.304 1.00 0.00 N ATOM 469 CA ARG A 740 -4.326 2.841 -8.409 1.00 0.00 C ATOM 470 C ARG A 740 -5.628 3.324 -9.042 1.00 0.00 C ATOM 471 O ARG A 740 -6.610 3.580 -8.345 1.00 0.00 O ATOM 472 CB ARG A 740 -3.440 4.037 -8.060 1.00 0.00 C ATOM 473 CG ARG A 740 -3.735 4.635 -6.693 1.00 0.00 C ATOM 474 CD ARG A 740 -4.385 6.005 -6.809 1.00 0.00 C ATOM 475 NE ARG A 740 -5.834 5.941 -6.650 1.00 0.00 N ATOM 476 CZ ARG A 740 -6.634 7.004 -6.691 1.00 0.00 C ATOM 477 NH1 ARG A 740 -6.128 8.216 -6.887 1.00 0.00 N ATOM 478 NH2 ARG A 740 -7.942 6.856 -6.538 1.00 0.00 N ATOM 0 H ARG A 740 -2.680 2.236 -9.560 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.567 2.298 -7.495 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.396 3.727 -8.094 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.569 4.808 -8.820 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.392 3.966 -6.137 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.809 4.718 -6.124 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -3.967 6.669 -6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -4.146 6.438 -7.780 1.00 0.00 H new ATOM 0 HE ARG A 740 -6.260 5.027 -6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -5.122 8.335 -7.007 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -6.745 9.027 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -8.336 5.927 -6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -8.555 7.671 -6.569 1.00 0.00 H new ATOM 492 N LEU A 741 -5.629 3.448 -10.364 1.00 0.00 N ATOM 493 CA LEU A 741 -6.811 3.900 -11.087 1.00 0.00 C ATOM 494 C LEU A 741 -7.962 2.916 -10.906 1.00 0.00 C ATOM 495 O LEU A 741 -9.112 3.316 -10.732 1.00 0.00 O ATOM 496 CB LEU A 741 -6.496 4.068 -12.574 1.00 0.00 C ATOM 497 CG LEU A 741 -5.800 5.379 -12.943 1.00 0.00 C ATOM 498 CD1 LEU A 741 -4.291 5.230 -12.836 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.196 5.815 -14.346 1.00 0.00 C ATOM 0 H LEU A 741 -4.825 3.242 -10.957 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.110 4.865 -10.679 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.866 3.237 -12.893 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.426 3.997 -13.137 1.00 0.00 H new ATOM 0 HG LEU A 741 -6.119 6.149 -12.240 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -3.813 6.173 -13.102 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.023 4.963 -11.814 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -3.954 4.447 -13.515 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.692 6.749 -14.593 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.905 5.046 -15.062 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.275 5.962 -14.390 1.00 0.00 H new ATOM 511 N LEU A 742 -7.642 1.626 -10.939 1.00 0.00 N ATOM 512 CA LEU A 742 -8.649 0.586 -10.773 1.00 0.00 C ATOM 513 C LEU A 742 -9.353 0.733 -9.428 1.00 0.00 C ATOM 514 O LEU A 742 -10.548 0.462 -9.309 1.00 0.00 O ATOM 515 CB LEU A 742 -8.008 -0.799 -10.878 1.00 0.00 C ATOM 516 CG LEU A 742 -7.893 -1.351 -12.300 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.600 -0.884 -12.951 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.965 -2.871 -12.288 1.00 0.00 C ATOM 0 H LEU A 742 -6.694 1.277 -11.079 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.387 0.694 -11.568 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -7.011 -0.756 -10.439 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.590 -1.499 -10.278 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.730 -0.970 -12.886 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.536 -1.287 -13.962 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -6.586 0.205 -12.992 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.750 -1.236 -12.366 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.882 -3.247 -13.308 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -7.148 -3.269 -11.686 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.917 -3.187 -11.861 1.00 0.00 H new ATOM 530 N GLN A 743 -8.605 1.168 -8.420 1.00 0.00 N ATOM 531 CA GLN A 743 -9.159 1.357 -7.087 1.00 0.00 C ATOM 532 C GLN A 743 -10.259 2.415 -7.107 1.00 0.00 C ATOM 533 O GLN A 743 -11.333 2.218 -6.539 1.00 0.00 O ATOM 534 CB GLN A 743 -8.059 1.765 -6.104 1.00 0.00 C ATOM 535 CG GLN A 743 -7.410 0.587 -5.397 1.00 0.00 C ATOM 536 CD GLN A 743 -6.493 -0.206 -6.307 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.078 -0.905 -7.272 1.00 0.00 O flip ATOM 538 NE2 GLN A 743 -5.272 -0.192 -6.145 1.00 0.00 N flip ATOM 0 H GLN A 743 -7.614 1.396 -8.502 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.591 0.411 -6.760 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.292 2.324 -6.641 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.481 2.439 -5.358 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.841 0.950 -4.541 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.187 -0.071 -5.007 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -4.864 0.359 -5.390 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -4.669 -0.732 -6.766 1.00 0.00 H new ATOM 547 N ALA A 744 -9.982 3.536 -7.765 1.00 0.00 N ATOM 548 CA ALA A 744 -10.946 4.622 -7.860 1.00 0.00 C ATOM 549 C ALA A 744 -12.116 4.238 -8.759 1.00 0.00 C ATOM 550 O ALA A 744 -13.278 4.423 -8.395 1.00 0.00 O ATOM 551 CB ALA A 744 -10.272 5.885 -8.376 1.00 0.00 C ATOM 0 H ALA A 744 -9.097 3.714 -8.240 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.337 4.817 -6.861 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.006 6.688 -8.442 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.475 6.177 -7.693 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.852 5.696 -9.364 1.00 0.00 H new ATOM 557 N LEU A 745 -11.803 3.700 -9.934 1.00 0.00 N ATOM 558 CA LEU A 745 -12.830 3.287 -10.881 1.00 0.00 C ATOM 559 C LEU A 745 -13.710 2.197 -10.277 1.00 0.00 C ATOM 560 O LEU A 745 -14.934 2.240 -10.389 1.00 0.00 O ATOM 561 CB LEU A 745 -12.189 2.782 -12.178 1.00 0.00 C ATOM 562 CG LEU A 745 -11.144 3.716 -12.794 1.00 0.00 C ATOM 563 CD1 LEU A 745 -10.060 2.914 -13.502 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.805 4.689 -13.759 1.00 0.00 C ATOM 0 H LEU A 745 -10.847 3.540 -10.252 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.452 4.153 -11.108 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.721 1.818 -11.982 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.977 2.610 -12.911 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.678 4.288 -11.992 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.327 3.595 -13.933 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.567 2.257 -12.786 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.509 2.315 -14.294 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.049 5.346 -14.188 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.297 4.133 -14.557 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.543 5.287 -13.224 1.00 0.00 H new ATOM 576 N MET A 746 -13.074 1.223 -9.634 1.00 0.00 N ATOM 577 CA MET A 746 -13.797 0.123 -9.007 1.00 0.00 C ATOM 578 C MET A 746 -14.576 0.607 -7.789 1.00 0.00 C ATOM 579 O MET A 746 -15.600 0.027 -7.425 1.00 0.00 O ATOM 580 CB MET A 746 -12.827 -0.987 -8.600 1.00 0.00 C ATOM 581 CG MET A 746 -12.179 -1.693 -9.780 1.00 0.00 C ATOM 582 SD MET A 746 -13.036 -3.215 -10.234 1.00 0.00 S ATOM 583 CE MET A 746 -11.813 -4.440 -9.775 1.00 0.00 C ATOM 0 H MET A 746 -12.060 1.173 -9.534 1.00 0.00 H new ATOM 0 HA MET A 746 -14.506 -0.273 -9.734 1.00 0.00 H new ATOM 0 HB2 MET A 746 -12.047 -0.562 -7.968 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.361 -1.721 -7.997 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.163 -1.020 -10.637 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.142 -1.923 -9.536 1.00 0.00 H new ATOM 0 HE1 MET A 746 -12.196 -5.437 -9.995 1.00 0.00 H new ATOM 0 HE2 MET A 746 -10.897 -4.270 -10.341 1.00 0.00 H new ATOM 0 HE3 MET A 746 -11.601 -4.360 -8.709 1.00 0.00 H new ATOM 593 N ASP A 747 -14.087 1.672 -7.159 1.00 0.00 N ATOM 594 CA ASP A 747 -14.741 2.229 -5.982 1.00 0.00 C ATOM 595 C ASP A 747 -16.151 2.708 -6.316 1.00 0.00 C ATOM 596 O ASP A 747 -17.066 2.590 -5.502 1.00 0.00 O ATOM 597 CB ASP A 747 -13.918 3.387 -5.414 1.00 0.00 C ATOM 598 CG ASP A 747 -14.515 3.951 -4.139 1.00 0.00 C ATOM 599 OD1 ASP A 747 -14.958 3.152 -3.286 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.538 5.190 -3.993 1.00 0.00 O ATOM 0 H ASP A 747 -13.241 2.165 -7.445 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.813 1.441 -5.232 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.903 3.044 -5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.847 4.179 -6.160 1.00 0.00 H new