USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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= 0.0107 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0363 USER MOD Single : A 8 LYS NZ :NH3+ -155:sc=-0.00433 (180deg=-0.221) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.167 42.554 149.295 1.00 0.00 C HETATM 2 O ACE A 1 -30.660 41.690 150.009 1.00 0.00 O HETATM 3 CH3 ACE A 1 -31.699 42.211 147.908 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.764 42.440 147.860 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.167 42.798 147.159 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.547 41.150 147.712 1.00 0.00 H new ATOM 7 N PRO A 2 -31.277 43.796 149.680 1.00 0.00 N ATOM 8 CA PRO A 2 -30.802 44.278 151.005 1.00 0.00 C ATOM 9 C PRO A 2 -31.200 43.330 152.135 1.00 0.00 C ATOM 10 O PRO A 2 -30.546 43.281 153.176 1.00 0.00 O ATOM 11 CB PRO A 2 -31.477 45.649 151.180 1.00 0.00 C ATOM 12 CG PRO A 2 -32.308 45.887 149.953 1.00 0.00 C ATOM 13 CD PRO A 2 -31.866 44.879 148.895 1.00 0.00 C ATOM 0 HA PRO A 2 -29.714 44.335 151.045 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.098 45.662 152.075 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.731 46.434 151.299 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.368 45.766 150.178 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -32.174 46.906 149.591 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.708 44.529 148.297 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.143 45.313 148.204 1.00 0.00 H new ATOM 21 N THR A 3 -32.277 42.582 151.921 1.00 0.00 N ATOM 22 CA THR A 3 -32.753 41.641 152.927 1.00 0.00 C ATOM 23 C THR A 3 -31.652 40.652 153.299 1.00 0.00 C ATOM 24 O THR A 3 -31.416 39.675 152.589 1.00 0.00 O ATOM 25 CB THR A 3 -33.969 40.878 152.395 1.00 0.00 C ATOM 26 OG1 THR A 3 -34.868 41.791 151.782 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.671 40.163 153.551 1.00 0.00 C ATOM 0 H THR A 3 -32.833 42.609 151.066 1.00 0.00 H new ATOM 0 HA THR A 3 -33.038 42.202 153.817 1.00 0.00 H new ATOM 0 HB THR A 3 -33.644 40.141 151.661 1.00 0.00 H new ATOM 0 HG1 THR A 3 -35.646 41.304 151.439 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.537 39.620 153.171 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.980 39.462 154.019 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.998 40.897 154.288 1.00 0.00 H new ATOM 35 N THR A 4 -30.985 40.913 154.418 1.00 0.00 N ATOM 36 CA THR A 4 -29.909 40.040 154.875 1.00 0.00 C ATOM 37 C THR A 4 -30.461 38.936 155.772 1.00 0.00 C ATOM 38 O THR A 4 -30.407 39.035 156.998 1.00 0.00 O ATOM 39 CB THR A 4 -28.866 40.853 155.645 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.487 41.983 154.873 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.639 39.983 155.920 1.00 0.00 C ATOM 0 H THR A 4 -31.168 41.715 155.021 1.00 0.00 H new ATOM 0 HA THR A 4 -29.441 39.585 154.003 1.00 0.00 H new ATOM 0 HB THR A 4 -29.290 41.186 156.593 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.820 42.506 155.365 1.00 0.00 H new ATOM 0 HG21 THR A 4 -26.897 40.563 156.468 1.00 0.00 H new ATOM 0 HG22 THR A 4 -27.933 39.117 156.513 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.211 39.648 154.975 1.00 0.00 H new ATOM 49 N THR A 5 -30.993 37.887 155.153 1.00 0.00 N ATOM 50 CA THR A 5 -31.552 36.771 155.906 1.00 0.00 C ATOM 51 C THR A 5 -30.450 35.809 156.337 1.00 0.00 C ATOM 52 O THR A 5 -30.445 35.318 157.467 1.00 0.00 O ATOM 53 CB THR A 5 -32.578 36.024 155.050 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.812 36.752 153.853 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.887 35.881 155.827 1.00 0.00 C ATOM 0 H THR A 5 -31.049 37.787 154.139 1.00 0.00 H new ATOM 0 HA THR A 5 -32.041 37.167 156.796 1.00 0.00 H new ATOM 0 HB THR A 5 -32.195 35.033 154.805 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.467 36.275 153.303 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.616 35.349 155.216 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.706 35.322 156.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 -34.273 36.870 156.074 1.00 0.00 H new ATOM 63 N PRO A 6 -29.524 35.537 155.459 1.00 0.00 N ATOM 64 CA PRO A 6 -28.384 34.624 155.739 1.00 0.00 C ATOM 65 C PRO A 6 -27.328 35.281 156.625 1.00 0.00 C ATOM 66 O PRO A 6 -26.592 36.162 156.181 1.00 0.00 O ATOM 67 CB PRO A 6 -27.804 34.297 154.352 1.00 0.00 C ATOM 68 CG PRO A 6 -28.638 35.033 153.344 1.00 0.00 C ATOM 69 CD PRO A 6 -29.462 36.072 154.100 1.00 0.00 C ATOM 0 HA PRO A 6 -28.706 33.736 156.283 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.760 34.605 154.288 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.832 33.223 154.166 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.004 35.515 152.600 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -29.290 34.343 152.808 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.989 37.054 154.077 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.456 36.187 153.668 1.00 0.00 H new ATOM 77 N LEU A 7 -27.263 34.845 157.879 1.00 0.00 N ATOM 78 CA LEU A 7 -26.294 35.399 158.819 1.00 0.00 C ATOM 79 C LEU A 7 -24.874 35.019 158.411 1.00 0.00 C ATOM 80 O LEU A 7 -24.662 34.405 157.366 1.00 0.00 O ATOM 81 CB LEU A 7 -26.579 34.877 160.229 1.00 0.00 C ATOM 82 CG LEU A 7 -27.699 35.702 160.862 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.930 35.676 159.953 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.061 35.108 162.226 1.00 0.00 C ATOM 0 H LEU A 7 -27.863 34.117 158.266 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.384 36.485 158.808 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.866 33.826 160.188 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.678 34.938 160.840 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.364 36.731 160.990 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.728 36.264 160.405 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.674 36.098 158.981 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.266 34.647 159.825 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.860 35.696 162.678 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.396 34.079 162.097 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.185 35.126 162.875 1.00 0.00 H new ATOM 96 N LYS A 8 -23.906 35.389 159.243 1.00 0.00 N ATOM 97 CA LYS A 8 -22.509 35.082 158.958 1.00 0.00 C ATOM 98 C LYS A 8 -22.081 35.710 157.635 1.00 0.00 C ATOM 99 O LYS A 8 -22.024 36.934 157.518 1.00 0.00 O ATOM 100 CB LYS A 8 -22.310 33.567 158.893 1.00 0.00 C ATOM 101 CG LYS A 8 -22.999 32.909 160.090 1.00 0.00 C ATOM 102 CD LYS A 8 -22.766 31.398 160.048 1.00 0.00 C ATOM 103 CE LYS A 8 -22.182 30.933 161.384 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.803 31.476 161.538 1.00 0.00 N ATOM 0 H LYS A 8 -24.061 35.898 160.113 1.00 0.00 H new ATOM 0 HA LYS A 8 -21.896 35.495 159.759 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.721 33.175 157.963 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.246 33.329 158.896 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.608 33.322 161.020 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.068 33.123 160.071 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -23.704 30.880 159.850 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.085 31.147 159.235 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.812 31.272 162.206 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.162 29.844 161.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -20.259 30.864 162.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.336 31.506 160.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.850 32.437 161.933 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.777 34.941 156.627 1.00 0.00 N TER 121 NH2 A 9