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 -69:sc= 0.477 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 48:sc= 0.0158 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.052 44.967 148.830 1.00 0.00 C HETATM 2 O ACE A 1 -32.721 43.938 148.729 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.518 46.270 148.188 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.647 47.030 148.959 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.773 46.607 147.468 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.467 46.105 147.678 1.00 0.00 H new ATOM 7 N PRO A 2 -30.924 44.999 149.485 1.00 0.00 N ATOM 8 CA PRO A 2 -30.345 43.807 150.162 1.00 0.00 C ATOM 9 C PRO A 2 -31.397 43.030 150.949 1.00 0.00 C ATOM 10 O PRO A 2 -32.549 43.450 151.046 1.00 0.00 O ATOM 11 CB PRO A 2 -29.274 44.384 151.103 1.00 0.00 C ATOM 12 CG PRO A 2 -29.291 45.873 150.926 1.00 0.00 C ATOM 13 CD PRO A 2 -30.075 46.177 149.652 1.00 0.00 C ATOM 0 HA PRO A 2 -29.937 43.095 149.444 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.486 44.116 152.138 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.291 43.978 150.863 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.756 46.356 151.786 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.275 46.262 150.853 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.666 47.087 149.752 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.413 46.319 148.798 1.00 0.00 H new ATOM 21 N THR A 3 -30.989 41.895 151.509 1.00 0.00 N ATOM 22 CA THR A 3 -31.905 41.067 152.286 1.00 0.00 C ATOM 23 C THR A 3 -31.137 40.001 153.060 1.00 0.00 C ATOM 24 O THR A 3 -31.275 38.807 152.794 1.00 0.00 O ATOM 25 CB THR A 3 -32.918 40.396 151.356 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.758 39.538 152.115 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.178 39.579 150.295 1.00 0.00 C ATOM 0 H THR A 3 -30.039 41.530 151.440 1.00 0.00 H new ATOM 0 HA THR A 3 -32.431 41.706 152.995 1.00 0.00 H new ATOM 0 HB THR A 3 -33.523 41.159 150.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.237 38.774 152.440 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.901 39.102 149.634 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.533 40.237 149.713 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.572 38.815 150.782 1.00 0.00 H new ATOM 35 N THR A 4 -30.328 40.440 154.019 1.00 0.00 N ATOM 36 CA THR A 4 -29.542 39.514 154.826 1.00 0.00 C ATOM 37 C THR A 4 -30.330 39.073 156.055 1.00 0.00 C ATOM 38 O THR A 4 -30.931 39.896 156.747 1.00 0.00 O ATOM 39 CB THR A 4 -28.237 40.182 155.266 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.670 40.879 154.165 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.256 39.116 155.757 1.00 0.00 C ATOM 0 H THR A 4 -30.200 41.424 154.255 1.00 0.00 H new ATOM 0 HA THR A 4 -29.314 38.637 154.221 1.00 0.00 H new ATOM 0 HB THR A 4 -28.442 40.883 156.075 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.835 41.309 154.445 1.00 0.00 H new ATOM 0 HG21 THR A 4 -26.327 39.593 156.070 1.00 0.00 H new ATOM 0 HG22 THR A 4 -27.692 38.582 156.601 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.049 38.413 154.950 1.00 0.00 H new ATOM 49 N THR A 5 -30.324 37.772 156.321 1.00 0.00 N ATOM 50 CA THR A 5 -31.042 37.232 157.470 1.00 0.00 C ATOM 51 C THR A 5 -30.467 35.879 157.874 1.00 0.00 C ATOM 52 O THR A 5 -30.316 35.585 159.060 1.00 0.00 O ATOM 53 CB THR A 5 -32.527 37.079 157.133 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.271 38.074 157.822 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.008 35.692 157.560 1.00 0.00 C ATOM 0 H THR A 5 -29.833 37.075 155.761 1.00 0.00 H new ATOM 0 HA THR A 5 -30.929 37.925 158.304 1.00 0.00 H new ATOM 0 HB THR A 5 -32.671 37.196 156.059 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.839 38.946 157.705 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.066 35.584 157.320 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.436 34.930 157.031 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.866 35.572 158.634 1.00 0.00 H new ATOM 63 N PRO A 6 -30.149 35.058 156.911 1.00 0.00 N ATOM 64 CA PRO A 6 -29.576 33.707 157.152 1.00 0.00 C ATOM 65 C PRO A 6 -28.107 33.774 157.561 1.00 0.00 C ATOM 66 O PRO A 6 -27.273 34.313 156.833 1.00 0.00 O ATOM 67 CB PRO A 6 -29.735 32.977 155.809 1.00 0.00 C ATOM 68 CG PRO A 6 -30.392 33.938 154.862 1.00 0.00 C ATOM 69 CD PRO A 6 -30.300 35.330 155.482 1.00 0.00 C ATOM 0 HA PRO A 6 -30.082 33.197 157.972 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.765 32.660 155.425 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -30.340 32.078 155.928 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -29.897 33.918 153.891 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -31.433 33.661 154.695 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.452 35.890 155.088 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -31.193 35.920 155.278 1.00 0.00 H new ATOM 77 N LEU A 7 -27.797 33.222 158.730 1.00 0.00 N ATOM 78 CA LEU A 7 -26.426 33.225 159.226 1.00 0.00 C ATOM 79 C LEU A 7 -25.863 34.642 159.235 1.00 0.00 C ATOM 80 O LEU A 7 -26.565 35.602 158.916 1.00 0.00 O ATOM 81 CB LEU A 7 -25.551 32.332 158.345 1.00 0.00 C ATOM 82 CG LEU A 7 -25.569 30.902 158.890 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.262 29.920 157.759 1.00 0.00 C ATOM 84 CD2 LEU A 7 -24.509 30.762 159.986 1.00 0.00 C ATOM 0 H LEU A 7 -28.472 32.770 159.347 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.427 32.840 160.246 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.917 32.346 157.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.530 32.712 158.325 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.554 30.684 159.304 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.275 28.902 158.148 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.014 30.019 156.977 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.277 30.138 157.345 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.520 29.744 160.375 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -23.525 30.981 159.571 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.726 31.462 160.793 1.00 0.00 H new ATOM 96 N LYS A 8 -24.591 34.766 159.603 1.00 0.00 N ATOM 97 CA LYS A 8 -23.944 36.071 159.650 1.00 0.00 C ATOM 98 C LYS A 8 -24.666 36.993 160.627 1.00 0.00 C ATOM 99 O LYS A 8 -24.779 36.677 161.812 1.00 0.00 O ATOM 100 CB LYS A 8 -23.941 36.704 158.257 1.00 0.00 C ATOM 101 CG LYS A 8 -23.518 35.659 157.222 1.00 0.00 C ATOM 102 CD LYS A 8 -23.004 36.363 155.965 1.00 0.00 C ATOM 103 CE LYS A 8 -21.490 36.548 156.066 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.806 35.304 155.611 1.00 0.00 N ATOM 0 H LYS A 8 -23.993 33.985 159.871 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.917 35.933 159.989 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -24.933 37.087 158.018 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.257 37.553 158.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.740 35.017 157.635 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.363 35.017 156.972 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -23.251 35.776 155.080 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.492 37.331 155.852 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -21.175 37.394 155.455 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.208 36.775 157.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.776 35.429 155.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.099 34.507 156.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.066 35.106 154.624 1.00 0.00 H new HETATM 118 N NH2 A 9 -25.165 38.120 160.200 1.00 0.00 N TER 121 NH2 A 9