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= -0.131 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 -2.465 0.894 -11.621 1.00 0.00 N ATOM 457 CA ASP A 739 -3.223 0.090 -10.670 1.00 0.00 C ATOM 458 C ASP A 739 -4.065 0.974 -9.755 1.00 0.00 C ATOM 459 O ASP A 739 -5.141 0.576 -9.309 1.00 0.00 O ATOM 460 CB ASP A 739 -2.277 -0.774 -9.834 1.00 0.00 C ATOM 461 CG ASP A 739 -2.911 -2.087 -9.415 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.889 -2.508 -10.067 1.00 0.00 O ATOM 463 OD2 ASP A 739 -2.429 -2.694 -8.437 1.00 0.00 O ATOM 0 HA ASP A 739 -3.894 -0.557 -11.235 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.373 -0.977 -10.407 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.973 -0.220 -8.945 1.00 0.00 H new ATOM 468 N ARG A 740 -3.568 2.175 -9.481 1.00 0.00 N ATOM 469 CA ARG A 740 -4.276 3.116 -8.620 1.00 0.00 C ATOM 470 C ARG A 740 -5.643 3.459 -9.201 1.00 0.00 C ATOM 471 O ARG A 740 -6.600 3.694 -8.464 1.00 0.00 O ATOM 472 CB ARG A 740 -3.452 4.391 -8.434 1.00 0.00 C ATOM 473 CG ARG A 740 -2.225 4.199 -7.559 1.00 0.00 C ATOM 474 CD ARG A 740 -1.853 5.480 -6.832 1.00 0.00 C ATOM 475 NE ARG A 740 -0.462 5.473 -6.385 1.00 0.00 N ATOM 476 CZ ARG A 740 0.018 6.281 -5.442 1.00 0.00 C ATOM 477 NH1 ARG A 740 -0.776 7.160 -4.844 1.00 0.00 N ATOM 478 NH2 ARG A 740 1.295 6.208 -5.094 1.00 0.00 N ATOM 0 H ARG A 740 -2.679 2.520 -9.842 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.422 2.643 -7.649 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -3.137 4.756 -9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -4.085 5.162 -7.994 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -2.415 3.409 -6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -1.386 3.872 -8.173 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.017 6.332 -7.492 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -2.509 5.612 -5.972 1.00 0.00 H new ATOM 0 HE ARG A 740 0.179 4.810 -6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -1.760 7.219 -5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -0.402 7.776 -4.122 1.00 0.00 H new ATOM 0 HH21 ARG A 740 1.910 5.533 -5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 740 1.663 6.827 -4.372 1.00 0.00 H new ATOM 492 N LEU A 741 -5.728 3.487 -10.526 1.00 0.00 N ATOM 493 CA LEU A 741 -6.982 3.798 -11.202 1.00 0.00 C ATOM 494 C LEU A 741 -8.047 2.764 -10.863 1.00 0.00 C ATOM 495 O LEU A 741 -9.210 3.103 -10.646 1.00 0.00 O ATOM 496 CB LEU A 741 -6.771 3.856 -12.717 1.00 0.00 C ATOM 497 CG LEU A 741 -6.030 5.095 -13.221 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.469 4.853 -14.613 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.953 6.305 -13.219 1.00 0.00 C ATOM 0 H LEU A 741 -4.945 3.299 -11.152 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.323 4.774 -10.855 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -6.217 2.970 -13.025 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.744 3.810 -13.206 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.197 5.296 -12.547 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.945 5.746 -14.955 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.774 4.013 -14.584 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.285 4.626 -15.300 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.409 7.178 -13.581 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.806 6.113 -13.870 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.306 6.492 -12.205 1.00 0.00 H new ATOM 511 N LEU A 742 -7.641 1.500 -10.810 1.00 0.00 N ATOM 512 CA LEU A 742 -8.560 0.415 -10.490 1.00 0.00 C ATOM 513 C LEU A 742 -9.210 0.647 -9.130 1.00 0.00 C ATOM 514 O LEU A 742 -10.384 0.335 -8.930 1.00 0.00 O ATOM 515 CB LEU A 742 -7.826 -0.927 -10.497 1.00 0.00 C ATOM 516 CG LEU A 742 -7.676 -1.576 -11.874 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.726 -0.769 -12.745 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.187 -3.010 -11.735 1.00 0.00 C ATOM 0 H LEU A 742 -6.681 1.202 -10.985 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.340 0.393 -11.251 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.833 -0.783 -10.070 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.357 -1.618 -9.843 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.653 -1.590 -12.357 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.632 -1.246 -13.720 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -7.117 0.241 -12.871 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.747 -0.722 -12.269 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.086 -3.457 -12.724 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -6.220 -3.017 -11.232 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -7.905 -3.584 -11.149 1.00 0.00 H new ATOM 530 N GLN A 743 -8.438 1.202 -8.201 1.00 0.00 N ATOM 531 CA GLN A 743 -8.942 1.482 -6.864 1.00 0.00 C ATOM 532 C GLN A 743 -10.107 2.465 -6.922 1.00 0.00 C ATOM 533 O GLN A 743 -11.146 2.248 -6.299 1.00 0.00 O ATOM 534 CB GLN A 743 -7.827 2.045 -5.980 1.00 0.00 C ATOM 535 CG GLN A 743 -7.077 0.981 -5.196 1.00 0.00 C ATOM 536 CD GLN A 743 -5.967 0.335 -6.002 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.788 0.624 -5.800 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.341 -0.543 -6.926 1.00 0.00 N ATOM 0 H GLN A 743 -7.464 1.466 -8.350 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.297 0.546 -6.432 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.120 2.590 -6.605 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.256 2.764 -5.282 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.654 1.428 -4.296 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.779 0.213 -4.871 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.330 -0.753 -7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.639 -1.008 -7.502 1.00 0.00 H new ATOM 547 N ALA A 744 -9.927 3.544 -7.677 1.00 0.00 N ATOM 548 CA ALA A 744 -10.962 4.558 -7.817 1.00 0.00 C ATOM 549 C ALA A 744 -12.135 4.032 -8.637 1.00 0.00 C ATOM 550 O ALA A 744 -13.292 4.170 -8.241 1.00 0.00 O ATOM 551 CB ALA A 744 -10.390 5.814 -8.455 1.00 0.00 C ATOM 0 H ALA A 744 -9.073 3.737 -8.201 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.329 4.807 -6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.176 6.563 -8.553 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.590 6.208 -7.829 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.994 5.573 -9.441 1.00 0.00 H new ATOM 557 N LEU A 745 -11.830 3.424 -9.779 1.00 0.00 N ATOM 558 CA LEU A 745 -12.861 2.874 -10.649 1.00 0.00 C ATOM 559 C LEU A 745 -13.658 1.797 -9.919 1.00 0.00 C ATOM 560 O LEU A 745 -14.885 1.756 -10.001 1.00 0.00 O ATOM 561 CB LEU A 745 -12.235 2.290 -11.919 1.00 0.00 C ATOM 562 CG LEU A 745 -11.279 3.227 -12.664 1.00 0.00 C ATOM 563 CD1 LEU A 745 -10.166 2.436 -13.336 1.00 0.00 C ATOM 564 CD2 LEU A 745 -12.040 4.055 -13.688 1.00 0.00 C ATOM 0 H LEU A 745 -10.878 3.300 -10.122 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.537 3.682 -10.929 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.695 1.381 -11.654 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -13.036 1.998 -12.599 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.826 3.904 -11.939 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.498 3.120 -13.859 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.603 1.886 -12.581 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.598 1.734 -14.049 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.347 4.716 -14.209 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.520 3.392 -14.408 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.799 4.652 -13.182 1.00 0.00 H new ATOM 576 N MET A 746 -12.949 0.930 -9.204 1.00 0.00 N ATOM 577 CA MET A 746 -13.588 -0.144 -8.454 1.00 0.00 C ATOM 578 C MET A 746 -14.439 0.418 -7.320 1.00 0.00 C ATOM 579 O MET A 746 -15.440 -0.180 -6.927 1.00 0.00 O ATOM 580 CB MET A 746 -12.535 -1.100 -7.892 1.00 0.00 C ATOM 581 CG MET A 746 -11.874 -1.967 -8.951 1.00 0.00 C ATOM 582 SD MET A 746 -10.329 -2.701 -8.381 1.00 0.00 S ATOM 583 CE MET A 746 -10.935 -4.176 -7.566 1.00 0.00 C ATOM 0 H MET A 746 -11.932 0.950 -9.128 1.00 0.00 H new ATOM 0 HA MET A 746 -14.238 -0.693 -9.135 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.768 -0.521 -7.378 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.002 -1.744 -7.147 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.561 -2.760 -9.247 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.680 -1.365 -9.839 1.00 0.00 H new ATOM 0 HE1 MET A 746 -10.094 -4.739 -7.160 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.608 -3.894 -6.756 1.00 0.00 H new ATOM 0 HE3 MET A 746 -11.472 -4.795 -8.285 1.00 0.00 H new ATOM 593 N ASP A 747 -14.030 1.570 -6.793 1.00 0.00 N ATOM 594 CA ASP A 747 -14.752 2.209 -5.701 1.00 0.00 C ATOM 595 C ASP A 747 -16.122 2.699 -6.159 1.00 0.00 C ATOM 596 O ASP A 747 -17.124 2.497 -5.474 1.00 0.00 O ATOM 597 CB ASP A 747 -13.940 3.380 -5.146 1.00 0.00 C ATOM 598 CG ASP A 747 -14.464 3.861 -3.806 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.194 3.096 -3.144 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.142 5.005 -3.421 1.00 0.00 O ATOM 0 H ASP A 747 -13.203 2.078 -7.106 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.899 1.468 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.898 3.078 -5.039 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.961 4.204 -5.859 1.00 0.00 H new