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= -0.0145 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.242 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.271) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.532 43.849 149.032 1.00 0.00 C HETATM 2 O ACE A 1 -31.509 44.048 149.686 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.462 43.225 147.642 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.029 42.294 147.632 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.884 43.915 146.912 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.422 43.019 147.388 1.00 0.00 H new ATOM 7 N PRO A 2 -33.717 44.156 149.484 1.00 0.00 N ATOM 8 CA PRO A 2 -33.939 44.770 150.821 1.00 0.00 C ATOM 9 C PRO A 2 -33.112 44.089 151.908 1.00 0.00 C ATOM 10 O PRO A 2 -32.209 44.694 152.485 1.00 0.00 O ATOM 11 CB PRO A 2 -35.443 44.585 151.083 1.00 0.00 C ATOM 12 CG PRO A 2 -36.011 43.872 149.891 1.00 0.00 C ATOM 13 CD PRO A 2 -34.976 43.950 148.772 1.00 0.00 C ATOM 0 HA PRO A 2 -33.633 45.816 150.838 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -35.608 44.007 151.993 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -35.931 45.549 151.225 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -36.233 42.833 150.136 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -36.948 44.333 149.579 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.957 43.036 148.179 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -35.188 44.770 148.086 1.00 0.00 H new ATOM 21 N THR A 3 -33.428 42.828 152.181 1.00 0.00 N ATOM 22 CA THR A 3 -32.708 42.074 153.201 1.00 0.00 C ATOM 23 C THR A 3 -32.493 40.632 152.751 1.00 0.00 C ATOM 24 O THR A 3 -33.442 39.855 152.655 1.00 0.00 O ATOM 25 CB THR A 3 -33.492 42.089 154.515 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.973 43.404 154.762 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.580 41.653 155.663 1.00 0.00 C ATOM 0 H THR A 3 -34.172 42.309 151.714 1.00 0.00 H new ATOM 0 HA THR A 3 -31.736 42.544 153.353 1.00 0.00 H new ATOM 0 HB THR A 3 -34.334 41.400 154.443 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.477 43.416 155.602 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.141 41.665 156.598 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.212 40.645 155.473 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.736 42.339 155.738 1.00 0.00 H new ATOM 35 N THR A 4 -31.241 40.283 152.477 1.00 0.00 N ATOM 36 CA THR A 4 -30.914 38.932 152.038 1.00 0.00 C ATOM 37 C THR A 4 -29.498 38.557 152.467 1.00 0.00 C ATOM 38 O THR A 4 -28.777 37.878 151.736 1.00 0.00 O ATOM 39 CB THR A 4 -31.030 38.835 150.515 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.955 39.807 150.050 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.515 37.438 150.126 1.00 0.00 C ATOM 0 H THR A 4 -30.441 40.912 152.550 1.00 0.00 H new ATOM 0 HA THR A 4 -31.617 38.240 152.501 1.00 0.00 H new ATOM 0 HB THR A 4 -30.055 39.016 150.063 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.029 39.747 149.075 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.597 37.370 149.041 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.804 36.693 150.483 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.490 37.253 150.576 1.00 0.00 H new ATOM 49 N THR A 5 -29.108 39.002 153.657 1.00 0.00 N ATOM 50 CA THR A 5 -27.777 38.707 154.173 1.00 0.00 C ATOM 51 C THR A 5 -27.746 37.323 154.814 1.00 0.00 C ATOM 52 O THR A 5 -28.788 36.716 155.058 1.00 0.00 O ATOM 53 CB THR A 5 -27.373 39.759 155.208 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.524 40.485 155.616 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.354 40.719 154.592 1.00 0.00 C ATOM 0 H THR A 5 -29.690 39.564 154.278 1.00 0.00 H new ATOM 0 HA THR A 5 -27.073 38.726 153.341 1.00 0.00 H new ATOM 0 HB THR A 5 -26.928 39.267 156.072 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.268 41.158 156.280 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.067 41.468 155.330 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.471 40.161 154.279 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.796 41.213 153.727 1.00 0.00 H new ATOM 63 N PRO A 6 -26.572 36.822 155.084 1.00 0.00 N ATOM 64 CA PRO A 6 -26.385 35.486 155.713 1.00 0.00 C ATOM 65 C PRO A 6 -26.703 35.509 157.205 1.00 0.00 C ATOM 66 O PRO A 6 -27.084 36.543 157.753 1.00 0.00 O ATOM 67 CB PRO A 6 -24.903 35.154 155.476 1.00 0.00 C ATOM 68 CG PRO A 6 -24.309 36.308 154.721 1.00 0.00 C ATOM 69 CD PRO A 6 -25.291 37.474 154.819 1.00 0.00 C ATOM 0 HA PRO A 6 -27.057 34.743 155.285 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.385 35.006 156.423 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.801 34.229 154.909 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.342 36.584 155.142 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.138 36.037 153.679 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.018 38.162 155.619 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.319 38.053 153.896 1.00 0.00 H new ATOM 77 N LEU A 7 -26.544 34.361 157.856 1.00 0.00 N ATOM 78 CA LEU A 7 -26.817 34.260 159.285 1.00 0.00 C ATOM 79 C LEU A 7 -25.735 33.441 159.981 1.00 0.00 C ATOM 80 O LEU A 7 -26.027 32.445 160.644 1.00 0.00 O ATOM 81 CB LEU A 7 -28.180 33.604 159.511 1.00 0.00 C ATOM 82 CG LEU A 7 -29.287 34.631 159.266 1.00 0.00 C ATOM 83 CD1 LEU A 7 -30.550 33.916 158.783 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.591 35.373 160.570 1.00 0.00 C ATOM 0 H LEU A 7 -26.230 33.494 157.421 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.823 35.265 159.706 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.302 32.754 158.839 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -28.246 33.218 160.528 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.960 35.343 158.508 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.338 34.648 158.609 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.336 33.386 157.855 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.877 33.204 159.541 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.380 36.105 160.397 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.918 34.660 161.327 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.692 35.883 160.916 1.00 0.00 H new ATOM 96 N LYS A 8 -24.486 33.866 159.825 1.00 0.00 N ATOM 97 CA LYS A 8 -23.367 33.163 160.443 1.00 0.00 C ATOM 98 C LYS A 8 -23.297 31.724 159.944 1.00 0.00 C ATOM 99 O LYS A 8 -24.294 31.181 159.469 1.00 0.00 O ATOM 100 CB LYS A 8 -23.523 33.171 161.965 1.00 0.00 C ATOM 101 CG LYS A 8 -22.204 32.750 162.616 1.00 0.00 C ATOM 102 CD LYS A 8 -22.328 32.856 164.137 1.00 0.00 C ATOM 103 CE LYS A 8 -21.314 31.921 164.798 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.943 32.258 164.322 1.00 0.00 N ATOM 0 H LYS A 8 -24.224 34.687 159.280 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.444 33.675 160.170 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.808 34.166 162.307 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -24.321 32.491 162.263 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.956 31.728 162.331 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -21.392 33.385 162.262 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.153 33.883 164.456 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.339 32.593 164.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -21.368 32.017 165.882 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.549 30.884 164.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.240 31.839 164.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -19.806 31.880 163.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.825 33.291 164.307 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.171 31.069 160.025 1.00 0.00 N TER 121 NH2 A 9