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=-0.00718 X(o=-0.0072,f=0) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.568 0.872 -11.536 1.00 0.00 N ATOM 457 CA ASP A 739 -3.169 0.097 -10.457 1.00 0.00 C ATOM 458 C ASP A 739 -4.038 0.980 -9.569 1.00 0.00 C ATOM 459 O ASP A 739 -5.133 0.587 -9.168 1.00 0.00 O ATOM 460 CB ASP A 739 -2.081 -0.577 -9.617 1.00 0.00 C ATOM 461 CG ASP A 739 -1.613 -1.888 -10.218 1.00 0.00 C ATOM 462 OD1 ASP A 739 -1.755 -2.061 -11.447 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.108 -2.741 -9.460 1.00 0.00 O ATOM 0 HA ASP A 739 -3.801 -0.670 -10.905 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.231 0.098 -9.520 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.462 -0.757 -8.612 1.00 0.00 H new ATOM 468 N ARG A 740 -3.543 2.174 -9.265 1.00 0.00 N ATOM 469 CA ARG A 740 -4.274 3.114 -8.423 1.00 0.00 C ATOM 470 C ARG A 740 -5.614 3.479 -9.056 1.00 0.00 C ATOM 471 O ARG A 740 -6.602 3.699 -8.355 1.00 0.00 O ATOM 472 CB ARG A 740 -3.445 4.378 -8.193 1.00 0.00 C ATOM 473 CG ARG A 740 -4.044 5.318 -7.158 1.00 0.00 C ATOM 474 CD ARG A 740 -3.771 6.772 -7.506 1.00 0.00 C ATOM 475 NE ARG A 740 -4.814 7.337 -8.358 1.00 0.00 N ATOM 476 CZ ARG A 740 -4.965 8.641 -8.580 1.00 0.00 C ATOM 477 NH1 ARG A 740 -4.143 9.517 -8.015 1.00 0.00 N ATOM 478 NH2 ARG A 740 -5.940 9.070 -9.369 1.00 0.00 N ATOM 0 H ARG A 740 -2.638 2.515 -9.589 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.463 2.633 -7.463 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.442 4.092 -7.875 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.340 4.911 -9.138 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -5.120 5.153 -7.094 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.628 5.093 -6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -3.696 7.356 -6.589 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -2.809 6.849 -8.012 1.00 0.00 H new ATOM 0 HE ARG A 740 -5.465 6.695 -8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -3.391 9.192 -7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -4.263 10.515 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -6.574 8.401 -9.806 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -6.056 10.069 -9.539 1.00 0.00 H new ATOM 492 N LEU A 741 -5.641 3.539 -10.383 1.00 0.00 N ATOM 493 CA LEU A 741 -6.863 3.874 -11.104 1.00 0.00 C ATOM 494 C LEU A 741 -7.951 2.843 -10.826 1.00 0.00 C ATOM 495 O LEU A 741 -9.120 3.190 -10.659 1.00 0.00 O ATOM 496 CB LEU A 741 -6.589 3.955 -12.607 1.00 0.00 C ATOM 497 CG LEU A 741 -5.934 5.255 -13.076 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.298 5.068 -14.445 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.955 6.383 -13.110 1.00 0.00 C ATOM 0 H LEU A 741 -4.833 3.361 -10.979 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.209 4.847 -10.756 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.948 3.120 -12.890 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.531 3.828 -13.140 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.150 5.522 -12.367 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.837 6.003 -14.763 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.538 4.289 -14.390 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.063 4.778 -15.165 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.472 7.301 -13.446 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.760 6.124 -13.797 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.365 6.533 -12.111 1.00 0.00 H new ATOM 511 N LEU A 742 -7.557 1.575 -10.772 1.00 0.00 N ATOM 512 CA LEU A 742 -8.498 0.494 -10.508 1.00 0.00 C ATOM 513 C LEU A 742 -9.206 0.710 -9.176 1.00 0.00 C ATOM 514 O LEU A 742 -10.389 0.403 -9.035 1.00 0.00 O ATOM 515 CB LEU A 742 -7.774 -0.853 -10.504 1.00 0.00 C ATOM 516 CG LEU A 742 -7.013 -1.183 -11.790 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.300 -2.520 -11.659 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.959 -1.198 -12.980 1.00 0.00 C ATOM 0 H LEU A 742 -6.593 1.271 -10.908 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.245 0.491 -11.302 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -7.072 -0.868 -9.670 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.505 -1.641 -10.320 1.00 0.00 H new ATOM 0 HG LEU A 742 -6.264 -0.408 -11.955 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.764 -2.739 -12.583 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.593 -2.476 -10.831 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -7.032 -3.305 -11.469 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.401 -1.434 -13.886 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -8.730 -1.952 -12.822 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.425 -0.219 -13.086 1.00 0.00 H new ATOM 530 N GLN A 743 -8.475 1.246 -8.203 1.00 0.00 N ATOM 531 CA GLN A 743 -9.036 1.510 -6.885 1.00 0.00 C ATOM 532 C GLN A 743 -10.194 2.496 -6.983 1.00 0.00 C ATOM 533 O GLN A 743 -11.255 2.284 -6.395 1.00 0.00 O ATOM 534 CB GLN A 743 -7.959 2.056 -5.946 1.00 0.00 C ATOM 535 CG GLN A 743 -7.267 0.981 -5.124 1.00 0.00 C ATOM 536 CD GLN A 743 -6.159 0.286 -5.888 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.978 0.584 -5.704 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.534 -0.649 -6.754 1.00 0.00 N ATOM 0 H GLN A 743 -7.494 1.505 -8.304 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.412 0.571 -6.479 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.212 2.589 -6.534 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.411 2.783 -5.271 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.854 1.429 -4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.003 0.242 -4.806 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.524 -0.864 -6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.832 -1.151 -7.298 1.00 0.00 H new ATOM 547 N ALA A 744 -9.986 3.576 -7.730 1.00 0.00 N ATOM 548 CA ALA A 744 -11.014 4.589 -7.905 1.00 0.00 C ATOM 549 C ALA A 744 -12.155 4.066 -8.768 1.00 0.00 C ATOM 550 O ALA A 744 -13.326 4.202 -8.413 1.00 0.00 O ATOM 551 CB ALA A 744 -10.419 5.850 -8.515 1.00 0.00 C ATOM 0 H ALA A 744 -9.114 3.770 -8.223 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.419 4.834 -6.923 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.202 6.598 -8.639 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.644 6.242 -7.857 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.985 5.614 -9.487 1.00 0.00 H new ATOM 557 N LEU A 745 -11.808 3.460 -9.899 1.00 0.00 N ATOM 558 CA LEU A 745 -12.807 2.911 -10.807 1.00 0.00 C ATOM 559 C LEU A 745 -13.647 1.854 -10.099 1.00 0.00 C ATOM 560 O LEU A 745 -14.875 1.857 -10.189 1.00 0.00 O ATOM 561 CB LEU A 745 -12.135 2.304 -12.042 1.00 0.00 C ATOM 562 CG LEU A 745 -11.152 3.226 -12.767 1.00 0.00 C ATOM 563 CD1 LEU A 745 -10.031 2.420 -13.410 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.878 4.058 -13.815 1.00 0.00 C ATOM 0 H LEU A 745 -10.844 3.337 -10.208 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.460 3.723 -11.127 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.606 1.400 -11.741 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.910 2.000 -12.746 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.710 3.900 -12.033 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.344 3.095 -13.920 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.492 1.867 -12.640 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.453 1.720 -14.131 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.165 4.708 -14.321 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.347 3.397 -14.544 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.643 4.666 -13.331 1.00 0.00 H new ATOM 576 N MET A 746 -12.976 0.955 -9.387 1.00 0.00 N ATOM 577 CA MET A 746 -13.661 -0.104 -8.656 1.00 0.00 C ATOM 578 C MET A 746 -14.473 0.476 -7.504 1.00 0.00 C ATOM 579 O MET A 746 -15.569 0.006 -7.202 1.00 0.00 O ATOM 580 CB MET A 746 -12.651 -1.131 -8.131 1.00 0.00 C ATOM 581 CG MET A 746 -11.927 -0.700 -6.864 1.00 0.00 C ATOM 582 SD MET A 746 -10.784 -1.956 -6.257 1.00 0.00 S ATOM 583 CE MET A 746 -11.343 -2.135 -4.565 1.00 0.00 C ATOM 0 H MET A 746 -11.960 0.939 -9.301 1.00 0.00 H new ATOM 0 HA MET A 746 -14.345 -0.606 -9.341 1.00 0.00 H new ATOM 0 HB2 MET A 746 -13.171 -2.070 -7.938 1.00 0.00 H new ATOM 0 HB3 MET A 746 -11.913 -1.329 -8.909 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.378 0.221 -7.059 1.00 0.00 H new ATOM 0 HG3 MET A 746 -12.660 -0.476 -6.089 1.00 0.00 H new ATOM 0 HE1 MET A 746 -10.731 -2.880 -4.057 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.253 -1.179 -4.049 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.385 -2.455 -4.558 1.00 0.00 H new ATOM 593 N ASP A 747 -13.925 1.505 -6.864 1.00 0.00 N ATOM 594 CA ASP A 747 -14.593 2.155 -5.742 1.00 0.00 C ATOM 595 C ASP A 747 -15.984 2.641 -6.142 1.00 0.00 C ATOM 596 O ASP A 747 -16.967 2.379 -5.448 1.00 0.00 O ATOM 597 CB ASP A 747 -13.758 3.331 -5.234 1.00 0.00 C ATOM 598 CG ASP A 747 -12.763 2.916 -4.168 1.00 0.00 C ATOM 599 OD1 ASP A 747 -13.090 2.013 -3.369 1.00 0.00 O ATOM 600 OD2 ASP A 747 -11.655 3.493 -4.133 1.00 0.00 O ATOM 0 H ASP A 747 -13.019 1.907 -7.104 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.699 1.421 -4.943 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.223 3.782 -6.070 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.421 4.096 -4.830 1.00 0.00 H new