USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot -79:sc= 0.17 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 5 THR OG1 : rot -29:sc= 0.209 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.590 45.432 152.334 1.00 0.00 C HETATM 2 O ACE A 1 -32.402 45.120 152.267 1.00 0.00 O HETATM 3 CH3 ACE A 1 -34.011 46.893 152.454 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.638 47.162 151.604 1.00 0.00 H new HETATM 0 H2 ACE A 1 -34.571 47.035 153.378 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.125 47.527 152.466 1.00 0.00 H new ATOM 7 N PRO A 2 -34.544 44.541 152.305 1.00 0.00 N ATOM 8 CA PRO A 2 -34.285 43.080 152.192 1.00 0.00 C ATOM 9 C PRO A 2 -33.230 42.767 151.135 1.00 0.00 C ATOM 10 O PRO A 2 -33.473 42.918 149.937 1.00 0.00 O ATOM 11 CB PRO A 2 -35.644 42.480 151.801 1.00 0.00 C ATOM 12 CG PRO A 2 -36.616 43.618 151.704 1.00 0.00 C ATOM 13 CD PRO A 2 -35.974 44.829 152.379 1.00 0.00 C ATOM 0 HA PRO A 2 -33.893 42.668 153.122 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -35.573 41.952 150.850 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -35.973 41.754 152.545 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -36.846 43.838 150.662 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -37.557 43.361 152.191 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -36.224 45.756 151.863 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -36.309 44.938 153.411 1.00 0.00 H new ATOM 21 N THR A 3 -32.058 42.331 151.586 1.00 0.00 N ATOM 22 CA THR A 3 -30.973 42.000 150.668 1.00 0.00 C ATOM 23 C THR A 3 -30.318 40.681 151.067 1.00 0.00 C ATOM 24 O THR A 3 -30.872 39.607 150.835 1.00 0.00 O ATOM 25 CB THR A 3 -29.925 43.115 150.674 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.650 43.496 152.015 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.455 44.321 149.897 1.00 0.00 C ATOM 0 H THR A 3 -31.836 42.199 152.573 1.00 0.00 H new ATOM 0 HA THR A 3 -31.388 41.898 149.665 1.00 0.00 H new ATOM 0 HB THR A 3 -29.010 42.757 150.202 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.364 44.082 152.342 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.707 45.114 149.902 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.665 44.027 148.869 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.370 44.682 150.366 1.00 0.00 H new ATOM 35 N THR A 4 -29.137 40.772 151.671 1.00 0.00 N ATOM 36 CA THR A 4 -28.416 39.579 152.098 1.00 0.00 C ATOM 37 C THR A 4 -28.817 39.189 153.517 1.00 0.00 C ATOM 38 O THR A 4 -29.021 40.050 154.374 1.00 0.00 O ATOM 39 CB THR A 4 -26.908 39.833 152.043 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.242 38.898 152.882 1.00 0.00 O ATOM 41 CG2 THR A 4 -26.610 41.254 152.521 1.00 0.00 C ATOM 0 H THR A 4 -28.663 41.652 151.874 1.00 0.00 H new ATOM 0 HA THR A 4 -28.672 38.762 151.423 1.00 0.00 H new ATOM 0 HB THR A 4 -26.556 39.717 151.018 1.00 0.00 H new ATOM 0 HG1 THR A 4 -25.276 39.058 152.847 1.00 0.00 H new ATOM 0 HG21 THR A 4 -25.536 41.433 152.481 1.00 0.00 H new ATOM 0 HG22 THR A 4 -27.121 41.969 151.877 1.00 0.00 H new ATOM 0 HG23 THR A 4 -26.960 41.374 153.546 1.00 0.00 H new ATOM 49 N THR A 5 -28.929 37.887 153.759 1.00 0.00 N ATOM 50 CA THR A 5 -29.307 37.396 155.079 1.00 0.00 C ATOM 51 C THR A 5 -28.842 35.956 155.268 1.00 0.00 C ATOM 52 O THR A 5 -29.645 35.022 155.236 1.00 0.00 O ATOM 53 CB THR A 5 -30.826 37.470 155.250 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.285 38.748 154.832 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.188 37.252 156.719 1.00 0.00 C ATOM 0 H THR A 5 -28.765 37.158 153.065 1.00 0.00 H new ATOM 0 HA THR A 5 -28.827 38.023 155.830 1.00 0.00 H new ATOM 0 HB THR A 5 -31.298 36.697 154.644 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.577 39.411 154.970 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.270 37.305 156.839 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.835 36.272 157.039 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.717 38.024 157.328 1.00 0.00 H new ATOM 63 N PRO A 6 -27.566 35.766 155.463 1.00 0.00 N ATOM 64 CA PRO A 6 -26.968 34.419 155.663 1.00 0.00 C ATOM 65 C PRO A 6 -27.247 33.871 157.060 1.00 0.00 C ATOM 66 O PRO A 6 -28.065 34.418 157.800 1.00 0.00 O ATOM 67 CB PRO A 6 -25.460 34.632 155.454 1.00 0.00 C ATOM 68 CG PRO A 6 -25.263 36.087 155.140 1.00 0.00 C ATOM 69 CD PRO A 6 -26.551 36.816 155.513 1.00 0.00 C ATOM 0 HA PRO A 6 -27.391 33.687 154.975 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.903 34.351 156.348 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.091 34.008 154.640 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.419 36.489 155.700 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.038 36.224 154.082 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.486 37.264 156.505 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.773 37.622 154.813 1.00 0.00 H new ATOM 77 N LEU A 7 -26.563 32.788 157.414 1.00 0.00 N ATOM 78 CA LEU A 7 -26.746 32.175 158.724 1.00 0.00 C ATOM 79 C LEU A 7 -26.037 32.990 159.801 1.00 0.00 C ATOM 80 O LEU A 7 -24.974 32.604 160.286 1.00 0.00 O ATOM 81 CB LEU A 7 -26.194 30.748 158.716 1.00 0.00 C ATOM 82 CG LEU A 7 -26.742 29.981 159.920 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.961 29.161 159.493 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.661 29.042 160.459 1.00 0.00 C ATOM 0 H LEU A 7 -25.882 32.320 156.817 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.813 32.150 158.946 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.475 30.243 157.792 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.105 30.768 158.750 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.034 30.687 160.698 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.351 28.615 160.352 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.732 29.829 159.107 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.670 28.455 158.715 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.050 28.494 161.317 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.370 28.337 159.680 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.792 29.625 160.764 1.00 0.00 H new ATOM 96 N LYS A 8 -26.633 34.120 160.170 1.00 0.00 N ATOM 97 CA LYS A 8 -26.048 34.982 161.191 1.00 0.00 C ATOM 98 C LYS A 8 -27.129 35.817 161.868 1.00 0.00 C ATOM 99 O LYS A 8 -27.193 35.873 163.097 1.00 0.00 O ATOM 100 CB LYS A 8 -25.007 35.907 160.559 1.00 0.00 C ATOM 101 CG LYS A 8 -23.807 35.080 160.089 1.00 0.00 C ATOM 102 CD LYS A 8 -22.626 36.010 159.809 1.00 0.00 C ATOM 103 CE LYS A 8 -21.411 35.180 159.386 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.500 36.019 158.558 1.00 0.00 N ATOM 0 H LYS A 8 -27.513 34.458 159.781 1.00 0.00 H new ATOM 0 HA LYS A 8 -25.567 34.353 161.940 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -25.445 36.443 159.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -24.685 36.657 161.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.535 34.349 160.850 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.066 34.522 159.189 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.886 36.719 159.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.389 36.593 160.699 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.884 34.812 160.266 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.733 34.306 158.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.675 35.455 158.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.006 36.349 157.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.183 36.839 159.113 1.00 0.00 H new HETATM 118 N NH2 A 9 -27.987 36.476 161.138 1.00 0.00 N TER 121 NH2 A 9