USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 38 LYS NZ :NH3+ 162:sc= -0.0264 (180deg=-0.44) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 570 N ALA A 35 -13.515 1.557 -29.550 1.00 0.00 N ATOM 571 CA ALA A 35 -13.455 2.556 -28.489 1.00 0.00 C ATOM 572 C ALA A 35 -14.848 3.102 -28.193 1.00 0.00 C ATOM 573 O ALA A 35 -15.205 3.333 -27.038 1.00 0.00 O ATOM 574 CB ALA A 35 -12.533 3.705 -28.904 1.00 0.00 C ATOM 0 HA ALA A 35 -13.061 2.082 -27.590 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.494 4.447 -28.106 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.531 3.318 -29.090 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.917 4.169 -29.812 1.00 0.00 H new ATOM 580 N GLU A 36 -15.631 3.307 -29.248 1.00 0.00 N ATOM 581 CA GLU A 36 -16.985 3.828 -29.100 1.00 0.00 C ATOM 582 C GLU A 36 -17.841 2.875 -28.273 1.00 0.00 C ATOM 583 O GLU A 36 -18.644 3.308 -27.445 1.00 0.00 O ATOM 584 CB GLU A 36 -17.623 4.026 -30.480 1.00 0.00 C ATOM 585 CG GLU A 36 -18.986 4.716 -30.334 1.00 0.00 C ATOM 586 CD GLU A 36 -20.054 3.708 -29.912 1.00 0.00 C ATOM 587 OE1 GLU A 36 -19.904 2.541 -30.232 1.00 0.00 O ATOM 588 OE2 GLU A 36 -21.008 4.121 -29.273 1.00 0.00 O1- ATOM 0 H GLU A 36 -15.352 3.121 -30.211 1.00 0.00 H new ATOM 0 HA GLU A 36 -16.930 4.787 -28.584 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -16.967 4.627 -31.110 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.745 3.063 -30.975 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -18.919 5.514 -29.595 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.268 5.180 -31.279 1.00 0.00 H new ATOM 595 N ARG A 37 -17.669 1.578 -28.502 1.00 0.00 N ATOM 596 CA ARG A 37 -18.439 0.576 -27.775 1.00 0.00 C ATOM 597 C ARG A 37 -18.187 0.694 -26.275 1.00 0.00 C ATOM 598 O ARG A 37 -19.122 0.652 -25.476 1.00 0.00 O ATOM 599 CB ARG A 37 -18.052 -0.825 -28.252 1.00 0.00 C ATOM 600 CG ARG A 37 -18.882 -1.870 -27.504 1.00 0.00 C ATOM 601 CD ARG A 37 -18.626 -3.252 -28.106 1.00 0.00 C ATOM 602 NE ARG A 37 -19.357 -4.271 -27.362 1.00 0.00 N ATOM 603 CZ ARG A 37 -19.401 -5.530 -27.785 1.00 0.00 C ATOM 604 NH1 ARG A 37 -20.063 -6.424 -27.102 1.00 0.00 N1+ ATOM 605 NH2 ARG A 37 -18.782 -5.873 -28.882 1.00 0.00 N ATOM 0 H ARG A 37 -17.008 1.198 -29.180 1.00 0.00 H new ATOM 0 HA ARG A 37 -19.498 0.745 -27.968 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -18.219 -0.914 -29.325 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.990 -0.998 -28.079 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.620 -1.868 -26.446 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -19.942 -1.623 -27.570 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.935 -3.264 -29.151 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.559 -3.473 -28.086 1.00 0.00 H new ATOM 0 HE ARG A 37 -19.843 -4.013 -26.503 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.546 -6.156 -26.244 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -20.097 -7.391 -27.426 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.264 -5.174 -29.415 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.816 -6.840 -29.206 1.00 0.00 H new ATOM 619 N LYS A 38 -16.922 0.850 -25.897 1.00 0.00 N ATOM 620 CA LYS A 38 -16.569 0.980 -24.488 1.00 0.00 C ATOM 621 C LYS A 38 -17.207 2.230 -23.890 1.00 0.00 C ATOM 622 O LYS A 38 -17.677 2.214 -22.753 1.00 0.00 O ATOM 623 CB LYS A 38 -15.049 1.054 -24.330 1.00 0.00 C ATOM 624 CG LYS A 38 -14.435 -0.311 -24.649 1.00 0.00 C ATOM 625 CD LYS A 38 -12.916 -0.237 -24.485 1.00 0.00 C ATOM 626 CE LYS A 38 -12.309 -1.621 -24.723 1.00 0.00 C ATOM 627 NZ LYS A 38 -12.584 -2.051 -26.122 1.00 0.00 N1+ ATOM 0 H LYS A 38 -16.131 0.889 -26.540 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.944 0.104 -23.958 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.640 1.813 -24.997 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.793 1.351 -23.313 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.847 -1.071 -23.985 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.688 -0.606 -25.667 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.498 0.481 -25.190 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.664 0.115 -23.485 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.234 -1.594 -24.544 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.731 -2.340 -24.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.936 -2.822 -26.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.566 -2.385 -26.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.442 -1.247 -26.766 1.00 0.00 H new ATOM 641 N ALA A 39 -17.219 3.309 -24.665 1.00 0.00 N ATOM 642 CA ALA A 39 -17.801 4.565 -24.202 1.00 0.00 C ATOM 643 C ALA A 39 -19.285 4.386 -23.897 1.00 0.00 C ATOM 644 O ALA A 39 -19.799 4.933 -22.922 1.00 0.00 O ATOM 645 CB ALA A 39 -17.625 5.648 -25.268 1.00 0.00 C ATOM 0 H ALA A 39 -16.836 3.341 -25.610 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.287 4.867 -23.290 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.062 6.582 -24.914 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -16.563 5.796 -25.464 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.124 5.339 -26.186 1.00 0.00 H new ATOM 651 N LEU A 40 -19.971 3.621 -24.742 1.00 0.00 N ATOM 652 CA LEU A 40 -21.396 3.380 -24.553 1.00 0.00 C ATOM 653 C LEU A 40 -21.643 2.688 -23.215 1.00 0.00 C ATOM 654 O LEU A 40 -22.551 3.057 -22.472 1.00 0.00 O ATOM 655 CB LEU A 40 -21.931 2.513 -25.699 1.00 0.00 C ATOM 656 CG LEU A 40 -23.432 2.236 -25.516 1.00 0.00 C ATOM 657 CD1 LEU A 40 -24.219 3.556 -25.505 1.00 0.00 C ATOM 658 CD2 LEU A 40 -23.917 1.358 -26.677 1.00 0.00 C ATOM 0 H LEU A 40 -19.566 3.161 -25.558 1.00 0.00 H new ATOM 0 HA LEU A 40 -21.919 4.336 -24.552 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -21.762 3.016 -26.651 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -21.384 1.571 -25.735 1.00 0.00 H new ATOM 0 HG LEU A 40 -23.594 1.726 -24.567 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -25.281 3.346 -25.375 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -23.869 4.181 -24.683 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -24.066 4.079 -26.449 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -24.981 1.154 -26.559 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -23.750 1.877 -27.621 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -23.365 0.418 -26.677 1.00 0.00 H new ATOM 670 N GLU A 41 -20.822 1.688 -22.912 1.00 0.00 N ATOM 671 CA GLU A 41 -20.958 0.958 -21.655 1.00 0.00 C ATOM 672 C GLU A 41 -20.706 1.885 -20.472 1.00 0.00 C ATOM 673 O GLU A 41 -21.385 1.804 -19.449 1.00 0.00 O ATOM 674 CB GLU A 41 -19.979 -0.221 -21.607 1.00 0.00 C ATOM 675 CG GLU A 41 -20.414 -1.309 -22.596 1.00 0.00 C ATOM 676 CD GLU A 41 -21.698 -1.971 -22.109 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.016 -1.815 -20.942 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.346 -2.623 -22.911 1.00 0.00 O1- ATOM 0 H GLU A 41 -20.063 1.366 -23.512 1.00 0.00 H new ATOM 0 HA GLU A 41 -21.976 0.573 -21.594 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.973 0.121 -21.851 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -19.940 -0.631 -20.598 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -20.571 -0.874 -23.583 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -19.626 -2.055 -22.698 1.00 0.00 H new ATOM 685 N ASP A 42 -19.722 2.766 -20.620 1.00 0.00 N ATOM 686 CA ASP A 42 -19.384 3.707 -19.558 1.00 0.00 C ATOM 687 C ASP A 42 -20.571 4.614 -19.249 1.00 0.00 C ATOM 688 O ASP A 42 -20.875 4.881 -18.087 1.00 0.00 O ATOM 689 CB ASP A 42 -18.185 4.559 -19.977 1.00 0.00 C ATOM 690 CG ASP A 42 -17.774 5.481 -18.835 1.00 0.00 C ATOM 691 OD1 ASP A 42 -18.501 5.538 -17.856 1.00 0.00 O ATOM 692 OD2 ASP A 42 -16.741 6.117 -18.955 1.00 0.00 O1- ATOM 0 H ASP A 42 -19.148 2.848 -21.459 1.00 0.00 H new ATOM 0 HA ASP A 42 -19.131 3.140 -18.662 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -17.350 3.915 -20.253 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -18.438 5.149 -20.858 1.00 0.00 H new ATOM 697 N LYS A 43 -21.240 5.080 -20.298 1.00 0.00 N ATOM 698 CA LYS A 43 -22.397 5.954 -20.126 1.00 0.00 C ATOM 699 C LYS A 43 -23.513 5.228 -19.380 1.00 0.00 C ATOM 700 O LYS A 43 -24.196 5.809 -18.539 1.00 0.00 O ATOM 701 CB LYS A 43 -22.915 6.437 -21.486 1.00 0.00 C ATOM 702 CG LYS A 43 -21.927 7.438 -22.094 1.00 0.00 C ATOM 703 CD LYS A 43 -22.452 7.913 -23.450 1.00 0.00 C ATOM 704 CE LYS A 43 -21.472 8.919 -24.055 1.00 0.00 C ATOM 705 NZ LYS A 43 -21.982 9.375 -25.379 1.00 0.00 N1+ ATOM 0 H LYS A 43 -21.005 4.870 -21.268 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.082 6.817 -19.539 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -23.046 5.588 -22.157 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.893 6.904 -21.368 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -21.796 8.288 -21.425 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -20.949 6.973 -22.214 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.577 7.063 -24.121 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -23.433 8.372 -23.331 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.351 9.772 -23.387 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -20.489 8.462 -24.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -21.316 10.059 -25.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -22.076 8.558 -26.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.911 9.827 -25.256 1.00 0.00 H new ATOM 719 N LEU A 44 -23.696 3.952 -19.696 1.00 0.00 N ATOM 720 CA LEU A 44 -24.734 3.157 -19.050 1.00 0.00 C ATOM 721 C LEU A 44 -24.458 3.035 -17.550 1.00 0.00 C ATOM 722 O LEU A 44 -25.366 3.158 -16.730 1.00 0.00 O ATOM 723 CB LEU A 44 -24.780 1.762 -19.689 1.00 0.00 C ATOM 724 CG LEU A 44 -25.873 0.898 -19.036 1.00 0.00 C ATOM 725 CD1 LEU A 44 -27.254 1.539 -19.247 1.00 0.00 C ATOM 726 CD2 LEU A 44 -25.851 -0.493 -19.676 1.00 0.00 C ATOM 0 H LEU A 44 -23.144 3.448 -20.390 1.00 0.00 H new ATOM 0 HA LEU A 44 -25.696 3.652 -19.185 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -24.972 1.853 -20.758 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -23.811 1.275 -19.580 1.00 0.00 H new ATOM 0 HG LEU A 44 -25.683 0.821 -17.965 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -28.019 0.918 -18.780 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -27.267 2.531 -18.796 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -27.457 1.623 -20.315 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -26.622 -1.115 -19.221 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -26.041 -0.404 -20.746 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -24.875 -0.951 -19.517 1.00 0.00 H new ATOM 738 N ALA A 45 -23.199 2.776 -17.207 1.00 0.00 N ATOM 739 CA ALA A 45 -22.802 2.616 -15.809 1.00 0.00 C ATOM 740 C ALA A 45 -23.038 3.889 -14.994 1.00 0.00 C ATOM 741 O ALA A 45 -23.460 3.821 -13.840 1.00 0.00 O ATOM 742 CB ALA A 45 -21.321 2.236 -15.734 1.00 0.00 C ATOM 0 H ALA A 45 -22.436 2.672 -17.876 1.00 0.00 H new ATOM 0 HA ALA A 45 -23.419 1.826 -15.382 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -21.028 2.117 -14.691 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -21.159 1.298 -16.265 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -20.720 3.021 -16.193 1.00 0.00 H new