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 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 5 THR OG1 : rot -26:sc= 0.515 USER MOD Single : A 8 LYS NZ :NH3+ -153:sc= -0.117 (180deg=-0.947) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.592 43.761 149.977 1.00 0.00 C HETATM 2 O ACE A 1 -30.021 43.632 151.060 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.072 43.056 148.728 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.841 42.388 148.340 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.820 43.798 147.970 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.183 42.478 148.980 1.00 0.00 H new ATOM 7 N PRO A 2 -31.660 44.498 149.839 1.00 0.00 N ATOM 8 CA PRO A 2 -32.281 45.245 150.967 1.00 0.00 C ATOM 9 C PRO A 2 -32.379 44.394 152.230 1.00 0.00 C ATOM 10 O PRO A 2 -32.148 44.880 153.337 1.00 0.00 O ATOM 11 CB PRO A 2 -33.679 45.623 150.454 1.00 0.00 C ATOM 12 CG PRO A 2 -33.800 45.075 149.062 1.00 0.00 C ATOM 13 CD PRO A 2 -32.396 44.701 148.592 1.00 0.00 C ATOM 0 HA PRO A 2 -31.686 46.114 151.249 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -34.452 45.207 151.100 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.810 46.705 150.455 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.454 44.203 149.049 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.243 45.815 148.396 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.405 43.799 147.980 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.951 45.492 147.988 1.00 0.00 H new ATOM 21 N THR A 3 -32.724 43.122 152.056 1.00 0.00 N ATOM 22 CA THR A 3 -32.850 42.213 153.189 1.00 0.00 C ATOM 23 C THR A 3 -32.258 40.849 152.850 1.00 0.00 C ATOM 24 O THR A 3 -32.920 40.009 152.242 1.00 0.00 O ATOM 25 CB THR A 3 -34.324 42.053 153.570 1.00 0.00 C ATOM 26 OG1 THR A 3 -34.931 43.335 153.651 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.430 41.348 154.922 1.00 0.00 C ATOM 0 H THR A 3 -32.920 42.700 151.148 1.00 0.00 H new ATOM 0 HA THR A 3 -32.302 42.635 154.032 1.00 0.00 H new ATOM 0 HB THR A 3 -34.834 41.457 152.813 1.00 0.00 H new ATOM 0 HG1 THR A 3 -35.875 43.235 153.893 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.480 41.235 155.192 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.964 40.365 154.857 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.922 41.941 155.682 1.00 0.00 H new ATOM 35 N THR A 4 -31.008 40.637 153.249 1.00 0.00 N ATOM 36 CA THR A 4 -30.337 39.369 152.981 1.00 0.00 C ATOM 37 C THR A 4 -29.304 39.072 154.063 1.00 0.00 C ATOM 38 O THR A 4 -28.278 39.746 154.157 1.00 0.00 O ATOM 39 CB THR A 4 -29.649 39.421 151.615 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.301 40.381 150.794 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.724 38.044 150.952 1.00 0.00 C ATOM 0 H THR A 4 -30.443 41.320 153.754 1.00 0.00 H new ATOM 0 HA THR A 4 -31.084 38.576 152.980 1.00 0.00 H new ATOM 0 HB THR A 4 -28.604 39.703 151.744 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.860 40.417 149.919 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.234 38.081 149.979 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.224 37.309 151.582 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.768 37.759 150.822 1.00 0.00 H new ATOM 49 N THR A 5 -29.581 38.058 154.875 1.00 0.00 N ATOM 50 CA THR A 5 -28.667 37.680 155.948 1.00 0.00 C ATOM 51 C THR A 5 -28.896 36.228 156.360 1.00 0.00 C ATOM 52 O THR A 5 -29.464 35.953 157.417 1.00 0.00 O ATOM 53 CB THR A 5 -28.875 38.594 157.157 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.810 39.951 156.739 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.784 38.325 158.195 1.00 0.00 C ATOM 0 H THR A 5 -30.424 37.487 154.813 1.00 0.00 H new ATOM 0 HA THR A 5 -27.645 37.786 155.584 1.00 0.00 H new ATOM 0 HB THR A 5 -29.851 38.396 157.600 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.260 40.018 155.930 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.933 38.976 159.056 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.834 37.284 158.514 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.807 38.523 157.755 1.00 0.00 H new ATOM 63 N PRO A 6 -28.464 35.306 155.543 1.00 0.00 N ATOM 64 CA PRO A 6 -28.614 33.851 155.813 1.00 0.00 C ATOM 65 C PRO A 6 -27.628 33.360 156.868 1.00 0.00 C ATOM 66 O PRO A 6 -26.455 33.126 156.574 1.00 0.00 O ATOM 67 CB PRO A 6 -28.342 33.179 154.457 1.00 0.00 C ATOM 68 CG PRO A 6 -28.052 34.277 153.474 1.00 0.00 C ATOM 69 CD PRO A 6 -27.783 35.550 154.273 1.00 0.00 C ATOM 0 HA PRO A 6 -29.602 33.617 156.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.498 32.493 154.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.203 32.593 154.137 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.190 34.022 152.858 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.896 34.419 152.799 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.715 35.716 154.416 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.178 36.432 153.768 1.00 0.00 H new ATOM 77 N LEU A 7 -28.111 33.206 158.097 1.00 0.00 N ATOM 78 CA LEU A 7 -27.262 32.742 159.188 1.00 0.00 C ATOM 79 C LEU A 7 -25.942 33.507 159.203 1.00 0.00 C ATOM 80 O LEU A 7 -24.965 33.092 158.582 1.00 0.00 O ATOM 81 CB LEU A 7 -26.983 31.245 159.033 1.00 0.00 C ATOM 82 CG LEU A 7 -28.124 30.446 159.664 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.446 30.822 158.993 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.864 28.950 159.472 1.00 0.00 C ATOM 0 H LEU A 7 -29.078 33.394 158.361 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.783 32.919 160.129 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.886 30.990 157.978 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.038 30.989 159.511 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.180 30.674 160.728 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.258 30.252 159.444 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.632 31.887 159.128 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.391 30.595 157.928 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.676 28.379 159.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.807 28.724 158.407 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.923 28.680 159.951 1.00 0.00 H new ATOM 96 N LYS A 8 -25.923 34.628 159.918 1.00 0.00 N ATOM 97 CA LYS A 8 -24.718 35.444 160.008 1.00 0.00 C ATOM 98 C LYS A 8 -24.301 35.937 158.626 1.00 0.00 C ATOM 99 O LYS A 8 -24.176 35.142 157.695 1.00 0.00 O ATOM 100 CB LYS A 8 -23.581 34.630 160.628 1.00 0.00 C ATOM 101 CG LYS A 8 -22.703 35.547 161.483 1.00 0.00 C ATOM 102 CD LYS A 8 -21.503 34.758 162.010 1.00 0.00 C ATOM 103 CE LYS A 8 -20.455 35.728 162.558 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.921 36.564 161.445 1.00 0.00 N ATOM 0 H LYS A 8 -26.722 34.989 160.439 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.932 36.307 160.639 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.988 33.825 161.240 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.984 34.164 159.844 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.362 36.397 160.891 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.281 35.949 162.315 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.822 34.070 162.793 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.072 34.154 161.211 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.898 36.364 163.324 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -19.645 35.175 163.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.954 36.871 161.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.908 36.006 160.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.528 37.399 161.316 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.076 37.208 158.438 1.00 0.00 N TER 121 NH2 A 9