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 180:sc= -0.415 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -31:sc= 0.118 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.372 42.929 147.154 1.00 0.00 C HETATM 2 O ACE A 1 -31.711 42.261 147.949 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.583 42.456 145.720 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.649 42.332 145.531 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.175 43.194 145.030 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.075 41.503 145.573 1.00 0.00 H new ATOM 7 N PRO A 2 -32.920 44.064 147.490 1.00 0.00 N ATOM 8 CA PRO A 2 -32.798 44.651 148.851 1.00 0.00 C ATOM 9 C PRO A 2 -33.021 43.609 149.944 1.00 0.00 C ATOM 10 O PRO A 2 -33.372 42.463 149.660 1.00 0.00 O ATOM 11 CB PRO A 2 -33.886 45.736 148.902 1.00 0.00 C ATOM 12 CG PRO A 2 -34.585 45.718 147.574 1.00 0.00 C ATOM 13 CD PRO A 2 -33.718 44.914 146.608 1.00 0.00 C ATOM 0 HA PRO A 2 -31.798 45.048 149.028 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -34.590 45.539 149.711 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.446 46.715 149.093 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.573 45.268 147.667 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.731 46.733 147.204 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.324 44.323 145.922 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.089 45.563 145.999 1.00 0.00 H new ATOM 21 N THR A 3 -32.815 44.014 151.193 1.00 0.00 N ATOM 22 CA THR A 3 -32.996 43.106 152.319 1.00 0.00 C ATOM 23 C THR A 3 -31.902 42.042 152.334 1.00 0.00 C ATOM 24 O THR A 3 -31.375 41.669 151.287 1.00 0.00 O ATOM 25 CB THR A 3 -34.367 42.430 152.231 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.270 43.284 151.543 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.893 42.155 153.640 1.00 0.00 C ATOM 0 H THR A 3 -32.525 44.958 151.450 1.00 0.00 H new ATOM 0 HA THR A 3 -32.935 43.685 153.240 1.00 0.00 H new ATOM 0 HB THR A 3 -34.275 41.488 151.691 1.00 0.00 H new ATOM 0 HG1 THR A 3 -36.148 42.852 151.484 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.869 41.674 153.577 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.199 41.500 154.166 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.987 43.095 154.183 1.00 0.00 H new ATOM 35 N THR A 4 -31.567 41.559 153.526 1.00 0.00 N ATOM 36 CA THR A 4 -30.535 40.538 153.663 1.00 0.00 C ATOM 37 C THR A 4 -30.803 39.660 154.882 1.00 0.00 C ATOM 38 O THR A 4 -31.761 39.885 155.622 1.00 0.00 O ATOM 39 CB THR A 4 -29.162 41.201 153.802 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.176 42.088 154.912 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.838 41.980 152.527 1.00 0.00 C ATOM 0 H THR A 4 -31.991 41.855 154.405 1.00 0.00 H new ATOM 0 HA THR A 4 -30.550 39.912 152.771 1.00 0.00 H new ATOM 0 HB THR A 4 -28.403 40.435 153.959 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.297 42.512 155.003 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.860 42.452 152.627 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.826 41.298 151.677 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.596 42.747 152.367 1.00 0.00 H new ATOM 49 N THR A 5 -29.953 38.658 155.085 1.00 0.00 N ATOM 50 CA THR A 5 -30.110 37.752 156.217 1.00 0.00 C ATOM 51 C THR A 5 -28.783 37.079 156.557 1.00 0.00 C ATOM 52 O THR A 5 -28.592 35.892 156.294 1.00 0.00 O ATOM 53 CB THR A 5 -31.157 36.685 155.892 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.295 37.304 155.306 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.571 35.964 157.176 1.00 0.00 C ATOM 0 H THR A 5 -29.154 38.454 154.485 1.00 0.00 H new ATOM 0 HA THR A 5 -30.439 38.334 157.078 1.00 0.00 H new ATOM 0 HB THR A 5 -30.735 35.963 155.193 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.401 38.207 155.672 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.317 35.204 156.942 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.698 35.490 157.625 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.993 36.684 157.877 1.00 0.00 H new ATOM 63 N PRO A 6 -27.873 37.816 157.133 1.00 0.00 N ATOM 64 CA PRO A 6 -26.536 37.288 157.518 1.00 0.00 C ATOM 65 C PRO A 6 -26.618 36.336 158.708 1.00 0.00 C ATOM 66 O PRO A 6 -27.107 36.704 159.775 1.00 0.00 O ATOM 67 CB PRO A 6 -25.709 38.532 157.874 1.00 0.00 C ATOM 68 CG PRO A 6 -26.594 39.727 157.676 1.00 0.00 C ATOM 69 CD PRO A 6 -28.024 39.230 157.477 1.00 0.00 C ATOM 0 HA PRO A 6 -26.092 36.707 156.710 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.360 38.479 158.905 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.824 38.600 157.241 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.538 40.389 158.540 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.267 40.303 156.810 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.619 39.358 158.382 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.529 39.780 156.683 1.00 0.00 H new ATOM 77 N LEU A 7 -26.139 35.112 158.514 1.00 0.00 N ATOM 78 CA LEU A 7 -26.162 34.111 159.576 1.00 0.00 C ATOM 79 C LEU A 7 -25.108 33.036 159.328 1.00 0.00 C ATOM 80 O LEU A 7 -25.286 32.159 158.484 1.00 0.00 O ATOM 81 CB LEU A 7 -27.548 33.463 159.662 1.00 0.00 C ATOM 82 CG LEU A 7 -28.045 33.491 161.109 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.410 32.807 161.194 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.052 32.750 162.004 1.00 0.00 C ATOM 0 H LEU A 7 -25.732 34.790 157.636 1.00 0.00 H new ATOM 0 HA LEU A 7 -25.938 34.610 160.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.248 33.994 159.017 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.502 32.435 159.304 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.134 34.526 161.440 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.764 32.827 162.225 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.121 33.333 160.556 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.320 31.773 160.861 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.406 32.770 163.035 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.963 31.716 161.671 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.078 33.235 161.946 1.00 0.00 H new ATOM 96 N LYS A 8 -24.007 33.117 160.069 1.00 0.00 N ATOM 97 CA LYS A 8 -22.925 32.150 159.923 1.00 0.00 C ATOM 98 C LYS A 8 -23.202 30.909 160.766 1.00 0.00 C ATOM 99 O LYS A 8 -23.419 29.826 160.224 1.00 0.00 O ATOM 100 CB LYS A 8 -21.598 32.778 160.354 1.00 0.00 C ATOM 101 CG LYS A 8 -20.454 32.151 159.554 1.00 0.00 C ATOM 102 CD LYS A 8 -20.447 30.637 159.773 1.00 0.00 C ATOM 103 CE LYS A 8 -19.099 30.064 159.330 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.171 28.576 159.317 1.00 0.00 N ATOM 0 H LYS A 8 -23.841 33.837 160.772 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.862 31.858 158.875 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.623 33.855 160.190 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.439 32.621 161.421 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.572 32.375 158.494 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -19.501 32.579 159.866 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.623 30.410 160.825 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.255 30.173 159.207 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -18.843 30.435 158.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.311 30.395 160.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.255 28.187 159.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.397 28.231 160.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.912 28.270 158.654 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.110 30.984 162.066 1.00 0.00 N TER 121 NH2 A 9