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 Set 1.1: A 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 50:sc= -0.441 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.963 44.317 149.930 1.00 0.00 C HETATM 2 O ACE A 1 -30.782 44.445 150.840 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.517 45.517 149.102 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.440 45.649 149.204 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.764 45.348 148.054 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.027 46.413 149.455 1.00 0.00 H new ATOM 7 N PRO A 2 -29.438 43.161 149.627 1.00 0.00 N ATOM 8 CA PRO A 2 -29.778 41.904 150.346 1.00 0.00 C ATOM 9 C PRO A 2 -29.802 42.099 151.859 1.00 0.00 C ATOM 10 O PRO A 2 -28.795 42.464 152.464 1.00 0.00 O ATOM 11 CB PRO A 2 -28.669 40.919 149.940 1.00 0.00 C ATOM 12 CG PRO A 2 -27.746 41.654 149.015 1.00 0.00 C ATOM 13 CD PRO A 2 -28.462 42.925 148.565 1.00 0.00 C ATOM 0 HA PRO A 2 -30.775 41.549 150.085 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.131 40.561 150.818 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.092 40.044 149.447 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.812 41.899 149.521 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.490 41.034 148.156 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.770 43.761 148.463 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.946 42.792 147.597 1.00 0.00 H new ATOM 21 N THR A 3 -30.960 41.852 152.464 1.00 0.00 N ATOM 22 CA THR A 3 -31.104 42.004 153.907 1.00 0.00 C ATOM 23 C THR A 3 -31.917 40.852 154.489 1.00 0.00 C ATOM 24 O THR A 3 -32.223 40.835 155.681 1.00 0.00 O ATOM 25 CB THR A 3 -31.796 43.331 154.227 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.534 44.262 153.185 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.265 43.881 155.551 1.00 0.00 C ATOM 0 H THR A 3 -31.806 41.548 151.982 1.00 0.00 H new ATOM 0 HA THR A 3 -30.110 41.995 154.354 1.00 0.00 H new ATOM 0 HB THR A 3 -32.871 43.170 154.310 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.731 43.848 152.319 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.759 44.826 155.777 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.467 43.166 156.349 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.190 44.043 155.473 1.00 0.00 H new ATOM 35 N THR A 4 -32.262 39.891 153.639 1.00 0.00 N ATOM 36 CA THR A 4 -33.039 38.738 154.080 1.00 0.00 C ATOM 37 C THR A 4 -32.117 37.622 154.561 1.00 0.00 C ATOM 38 O THR A 4 -31.146 37.272 153.889 1.00 0.00 O ATOM 39 CB THR A 4 -33.910 38.224 152.932 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.294 36.881 153.195 1.00 0.00 O ATOM 41 CG2 THR A 4 -33.119 38.283 151.623 1.00 0.00 C ATOM 0 H THR A 4 -32.018 39.887 152.649 1.00 0.00 H new ATOM 0 HA THR A 4 -33.676 39.049 154.908 1.00 0.00 H new ATOM 0 HB THR A 4 -34.800 38.846 152.845 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.853 36.551 152.461 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.740 37.917 150.806 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.825 39.313 151.422 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.228 37.661 151.708 1.00 0.00 H new ATOM 49 N THR A 5 -32.427 37.066 155.729 1.00 0.00 N ATOM 50 CA THR A 5 -31.618 35.990 156.289 1.00 0.00 C ATOM 51 C THR A 5 -30.148 36.394 156.337 1.00 0.00 C ATOM 52 O THR A 5 -29.335 35.920 155.543 1.00 0.00 O ATOM 53 CB THR A 5 -31.775 34.724 155.444 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.150 34.516 155.157 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.224 33.523 156.214 1.00 0.00 C ATOM 0 H THR A 5 -33.226 37.340 156.301 1.00 0.00 H new ATOM 0 HA THR A 5 -31.962 35.793 157.304 1.00 0.00 H new ATOM 0 HB THR A 5 -31.223 34.838 154.511 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.252 33.706 154.614 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.336 32.622 155.611 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.168 33.684 156.433 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.774 33.406 157.148 1.00 0.00 H new ATOM 63 N PRO A 6 -29.800 37.256 157.253 1.00 0.00 N ATOM 64 CA PRO A 6 -28.404 37.741 157.422 1.00 0.00 C ATOM 65 C PRO A 6 -27.511 36.696 158.086 1.00 0.00 C ATOM 66 O PRO A 6 -26.548 37.035 158.774 1.00 0.00 O ATOM 67 CB PRO A 6 -28.535 38.989 158.309 1.00 0.00 C ATOM 68 CG PRO A 6 -29.995 39.165 158.606 1.00 0.00 C ATOM 69 CD PRO A 6 -30.701 37.863 158.232 1.00 0.00 C ATOM 0 HA PRO A 6 -27.935 37.953 156.461 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.966 38.868 159.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -28.136 39.867 157.801 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -30.147 39.394 159.661 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.404 40.000 158.037 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -30.843 37.219 159.100 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.688 38.049 157.808 1.00 0.00 H new ATOM 77 N LEU A 7 -27.839 35.425 157.876 1.00 0.00 N ATOM 78 CA LEU A 7 -27.060 34.339 158.460 1.00 0.00 C ATOM 79 C LEU A 7 -25.624 34.376 157.950 1.00 0.00 C ATOM 80 O LEU A 7 -25.375 34.693 156.786 1.00 0.00 O ATOM 81 CB LEU A 7 -27.696 32.993 158.107 1.00 0.00 C ATOM 82 CG LEU A 7 -26.999 31.879 158.889 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.273 32.056 160.384 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.539 30.522 158.432 1.00 0.00 C ATOM 0 H LEU A 7 -28.632 35.123 157.310 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.051 34.463 159.543 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.760 33.008 158.344 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.611 32.808 157.036 1.00 0.00 H new ATOM 0 HG LEU A 7 -25.925 31.925 158.707 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.776 31.262 160.941 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.891 33.023 160.712 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.347 32.009 160.565 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.043 29.727 158.989 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.613 30.477 158.615 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.346 30.394 157.367 1.00 0.00 H new ATOM 96 N LYS A 8 -24.680 34.050 158.828 1.00 0.00 N ATOM 97 CA LYS A 8 -23.271 34.050 158.456 1.00 0.00 C ATOM 98 C LYS A 8 -22.481 33.097 159.346 1.00 0.00 C ATOM 99 O LYS A 8 -22.773 32.972 160.536 1.00 0.00 O ATOM 100 CB LYS A 8 -22.697 35.462 158.580 1.00 0.00 C ATOM 101 CG LYS A 8 -23.326 36.366 157.518 1.00 0.00 C ATOM 102 CD LYS A 8 -22.505 37.650 157.388 1.00 0.00 C ATOM 103 CE LYS A 8 -23.447 38.850 157.274 1.00 0.00 C ATOM 104 NZ LYS A 8 -22.647 40.096 157.109 1.00 0.00 N ATOM 0 H LYS A 8 -24.864 33.784 159.795 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.189 33.715 157.422 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.895 35.860 159.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.614 35.438 158.457 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.364 35.847 156.560 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.354 36.605 157.791 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.854 37.767 158.254 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.861 37.595 156.510 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -24.117 38.720 156.424 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.072 38.921 158.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -23.287 40.912 157.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.025 40.221 157.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -22.069 40.026 156.247 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.492 32.413 158.840 1.00 0.00 N TER 121 NH2 A 9