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 53:sc= 0.405 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0284 USER MOD Single : A 5 THR OG1 : rot -18:sc= 0.431 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.438 42.360 148.416 1.00 0.00 C HETATM 2 O ACE A 1 -32.804 41.308 148.337 1.00 0.00 O HETATM 3 CH3 ACE A 1 -34.768 42.530 147.689 1.00 0.00 C HETATM 0 H1 ACE A 1 -35.555 42.735 148.414 1.00 0.00 H new HETATM 0 H2 ACE A 1 -34.695 43.361 146.987 1.00 0.00 H new HETATM 0 H3 ACE A 1 -35.005 41.615 147.145 1.00 0.00 H new ATOM 7 N PRO A 2 -33.013 43.375 149.119 1.00 0.00 N ATOM 8 CA PRO A 2 -31.736 43.356 149.879 1.00 0.00 C ATOM 9 C PRO A 2 -31.553 42.055 150.657 1.00 0.00 C ATOM 10 O PRO A 2 -32.503 41.297 150.851 1.00 0.00 O ATOM 11 CB PRO A 2 -31.841 44.553 150.837 1.00 0.00 C ATOM 12 CG PRO A 2 -33.172 45.200 150.586 1.00 0.00 C ATOM 13 CD PRO A 2 -33.707 44.654 149.264 1.00 0.00 C ATOM 0 HA PRO A 2 -30.874 43.420 149.215 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.761 44.226 151.874 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.030 45.259 150.662 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -33.864 44.981 151.399 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -33.068 46.284 150.539 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.789 44.523 149.292 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.488 45.326 148.434 1.00 0.00 H new ATOM 21 N THR A 3 -30.324 41.804 151.099 1.00 0.00 N ATOM 22 CA THR A 3 -30.028 40.592 151.854 1.00 0.00 C ATOM 23 C THR A 3 -30.298 40.807 153.341 1.00 0.00 C ATOM 24 O THR A 3 -29.369 40.937 154.137 1.00 0.00 O ATOM 25 CB THR A 3 -28.564 40.195 151.651 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.728 41.298 151.970 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.342 39.787 150.195 1.00 0.00 C ATOM 0 H THR A 3 -29.524 42.418 150.949 1.00 0.00 H new ATOM 0 HA THR A 3 -30.675 39.793 151.491 1.00 0.00 H new ATOM 0 HB THR A 3 -28.321 39.355 152.301 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.955 41.633 152.862 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.299 39.504 150.051 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.984 38.940 149.952 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.584 40.625 149.541 1.00 0.00 H new ATOM 35 N THR A 4 -31.576 40.845 153.706 1.00 0.00 N ATOM 36 CA THR A 4 -31.956 41.045 155.100 1.00 0.00 C ATOM 37 C THR A 4 -32.058 39.707 155.824 1.00 0.00 C ATOM 38 O THR A 4 -32.990 39.479 156.597 1.00 0.00 O ATOM 39 CB THR A 4 -33.299 41.774 155.174 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.223 41.151 154.295 1.00 0.00 O ATOM 41 CG2 THR A 4 -33.112 43.237 154.770 1.00 0.00 C ATOM 0 H THR A 4 -32.360 40.741 153.062 1.00 0.00 H new ATOM 0 HA THR A 4 -31.189 41.648 155.585 1.00 0.00 H new ATOM 0 HB THR A 4 -33.681 41.729 156.194 1.00 0.00 H new ATOM 0 HG1 THR A 4 -35.084 41.616 154.343 1.00 0.00 H new ATOM 0 HG21 THR A 4 -34.070 43.754 154.823 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.404 43.714 155.447 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.729 43.287 153.751 1.00 0.00 H new ATOM 49 N THR A 5 -31.096 38.826 155.570 1.00 0.00 N ATOM 50 CA THR A 5 -31.090 37.513 156.204 1.00 0.00 C ATOM 51 C THR A 5 -29.681 36.928 156.209 1.00 0.00 C ATOM 52 O THR A 5 -29.479 35.763 155.864 1.00 0.00 O ATOM 53 CB THR A 5 -32.035 36.567 155.458 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.324 37.158 155.375 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.127 35.239 156.209 1.00 0.00 C ATOM 0 H THR A 5 -30.316 38.995 154.935 1.00 0.00 H new ATOM 0 HA THR A 5 -31.429 37.626 157.234 1.00 0.00 H new ATOM 0 HB THR A 5 -31.652 36.387 154.453 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.401 37.869 156.045 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.800 34.566 155.677 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.137 34.787 156.272 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.510 35.415 157.214 1.00 0.00 H new ATOM 63 N PRO A 6 -28.714 37.715 156.593 1.00 0.00 N ATOM 64 CA PRO A 6 -27.291 37.284 156.650 1.00 0.00 C ATOM 65 C PRO A 6 -27.137 35.901 157.279 1.00 0.00 C ATOM 66 O PRO A 6 -27.992 35.460 158.046 1.00 0.00 O ATOM 67 CB PRO A 6 -26.599 38.355 157.507 1.00 0.00 C ATOM 68 CG PRO A 6 -27.652 39.345 157.907 1.00 0.00 C ATOM 69 CD PRO A 6 -28.871 39.105 157.019 1.00 0.00 C ATOM 0 HA PRO A 6 -26.858 37.197 155.654 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.138 37.906 158.387 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.804 38.844 156.945 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.914 39.222 158.958 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.285 40.364 157.787 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.802 39.255 157.566 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.888 39.786 156.168 1.00 0.00 H new ATOM 77 N LEU A 7 -26.041 35.227 156.950 1.00 0.00 N ATOM 78 CA LEU A 7 -25.785 33.896 157.489 1.00 0.00 C ATOM 79 C LEU A 7 -25.208 33.990 158.898 1.00 0.00 C ATOM 80 O LEU A 7 -25.627 33.266 159.800 1.00 0.00 O ATOM 81 CB LEU A 7 -24.806 33.144 156.584 1.00 0.00 C ATOM 82 CG LEU A 7 -25.398 31.785 156.209 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.724 31.002 157.481 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.678 31.994 155.397 1.00 0.00 C ATOM 0 H LEU A 7 -25.321 35.576 156.318 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.730 33.354 157.531 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.606 33.726 155.684 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -23.853 33.009 157.095 1.00 0.00 H new ATOM 0 HG LEU A 7 -24.676 31.226 155.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.146 30.033 157.214 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -24.813 30.853 158.060 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.446 31.560 158.077 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.101 31.026 155.129 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.400 32.553 155.993 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.446 32.552 154.490 1.00 0.00 H new ATOM 96 N LYS A 8 -24.244 34.888 159.078 1.00 0.00 N ATOM 97 CA LYS A 8 -23.617 35.069 160.382 1.00 0.00 C ATOM 98 C LYS A 8 -23.046 36.477 160.512 1.00 0.00 C ATOM 99 O LYS A 8 -21.896 36.647 160.917 1.00 0.00 O ATOM 100 CB LYS A 8 -22.497 34.043 160.570 1.00 0.00 C ATOM 101 CG LYS A 8 -23.102 32.641 160.679 1.00 0.00 C ATOM 102 CD LYS A 8 -22.054 31.675 161.234 1.00 0.00 C ATOM 103 CE LYS A 8 -22.657 30.273 161.338 1.00 0.00 C ATOM 104 NZ LYS A 8 -21.882 29.472 162.327 1.00 0.00 N ATOM 0 H LYS A 8 -23.883 35.497 158.344 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.375 34.925 161.151 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.804 34.087 159.730 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.924 34.274 161.468 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.976 32.660 161.330 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.442 32.303 159.700 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.179 31.659 160.585 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.717 32.011 162.215 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -23.701 30.336 161.643 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.639 29.784 160.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -22.291 28.519 162.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.892 29.401 162.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.921 29.936 163.257 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.784 37.504 160.188 1.00 0.00 N TER 121 NH2 A 9