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 180:sc= 0.112 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00311 USER MOD Single : A 5 THR OG1 : rot 13:sc= 0.942 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.975 42.786 147.417 1.00 0.00 C HETATM 2 O ACE A 1 -31.984 42.059 147.478 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.947 42.689 146.245 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.939 42.430 146.615 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.991 43.648 145.729 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.606 41.919 145.552 1.00 0.00 H new ATOM 7 N PRO A 2 -33.244 43.669 148.339 1.00 0.00 N ATOM 8 CA PRO A 2 -32.389 43.877 149.538 1.00 0.00 C ATOM 9 C PRO A 2 -31.963 42.555 150.173 1.00 0.00 C ATOM 10 O PRO A 2 -32.438 41.488 149.785 1.00 0.00 O ATOM 11 CB PRO A 2 -33.269 44.687 150.503 1.00 0.00 C ATOM 12 CG PRO A 2 -34.586 44.902 149.818 1.00 0.00 C ATOM 13 CD PRO A 2 -34.398 44.567 148.341 1.00 0.00 C ATOM 0 HA PRO A 2 -31.461 44.388 149.284 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.406 44.151 151.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -32.800 45.641 150.745 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.355 44.268 150.259 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.916 45.934 149.938 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -35.282 44.085 147.923 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.211 45.462 147.747 1.00 0.00 H new ATOM 21 N THR A 3 -31.067 42.635 151.150 1.00 0.00 N ATOM 22 CA THR A 3 -30.585 41.440 151.832 1.00 0.00 C ATOM 23 C THR A 3 -31.592 40.977 152.880 1.00 0.00 C ATOM 24 O THR A 3 -32.633 41.606 153.074 1.00 0.00 O ATOM 25 CB THR A 3 -29.241 41.728 152.504 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.070 43.131 152.635 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.109 41.150 151.654 1.00 0.00 C ATOM 0 H THR A 3 -30.662 43.509 151.486 1.00 0.00 H new ATOM 0 HA THR A 3 -30.459 40.649 151.093 1.00 0.00 H new ATOM 0 HB THR A 3 -29.222 41.266 153.491 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.210 43.317 153.067 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.152 41.356 152.134 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.241 40.073 151.556 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.125 41.609 150.666 1.00 0.00 H new ATOM 35 N THR A 4 -31.275 39.876 153.553 1.00 0.00 N ATOM 36 CA THR A 4 -32.160 39.339 154.580 1.00 0.00 C ATOM 37 C THR A 4 -31.359 38.599 155.645 1.00 0.00 C ATOM 38 O THR A 4 -31.287 37.370 155.641 1.00 0.00 O ATOM 39 CB THR A 4 -33.175 38.383 153.947 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.959 37.783 154.969 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.437 37.298 153.163 1.00 0.00 C ATOM 0 H THR A 4 -30.419 39.342 153.407 1.00 0.00 H new ATOM 0 HA THR A 4 -32.686 40.170 155.050 1.00 0.00 H new ATOM 0 HB THR A 4 -33.824 38.938 153.270 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.610 37.172 154.565 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.161 36.618 152.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.837 37.760 152.379 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.786 36.741 153.837 1.00 0.00 H new ATOM 49 N THR A 5 -30.756 39.356 156.557 1.00 0.00 N ATOM 50 CA THR A 5 -29.961 38.761 157.624 1.00 0.00 C ATOM 51 C THR A 5 -28.922 37.804 157.050 1.00 0.00 C ATOM 52 O THR A 5 -29.062 36.585 157.148 1.00 0.00 O ATOM 53 CB THR A 5 -30.872 38.005 158.595 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.393 36.851 157.951 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.023 38.914 159.030 1.00 0.00 C ATOM 0 H THR A 5 -30.802 40.375 156.578 1.00 0.00 H new ATOM 0 HA THR A 5 -29.446 39.561 158.156 1.00 0.00 H new ATOM 0 HB THR A 5 -30.299 37.704 159.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.900 36.690 157.120 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.671 38.375 159.721 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.621 39.799 159.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.598 39.217 158.155 1.00 0.00 H new ATOM 63 N PRO A 6 -27.890 38.337 156.455 1.00 0.00 N ATOM 64 CA PRO A 6 -26.797 37.531 155.848 1.00 0.00 C ATOM 65 C PRO A 6 -25.866 36.942 156.906 1.00 0.00 C ATOM 66 O PRO A 6 -25.527 37.605 157.885 1.00 0.00 O ATOM 67 CB PRO A 6 -26.043 38.521 154.948 1.00 0.00 C ATOM 68 CG PRO A 6 -26.737 39.845 155.075 1.00 0.00 C ATOM 69 CD PRO A 6 -27.652 39.770 156.296 1.00 0.00 C ATOM 0 HA PRO A 6 -27.188 36.675 155.298 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.000 38.602 155.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.047 38.181 153.912 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.010 40.649 155.190 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.314 40.063 154.176 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.179 40.199 157.179 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.582 40.316 156.135 1.00 0.00 H new ATOM 77 N LEU A 7 -25.457 35.694 156.699 1.00 0.00 N ATOM 78 CA LEU A 7 -24.565 35.028 157.641 1.00 0.00 C ATOM 79 C LEU A 7 -25.236 34.884 159.003 1.00 0.00 C ATOM 80 O LEU A 7 -25.729 35.860 159.569 1.00 0.00 O ATOM 81 CB LEU A 7 -23.269 35.828 157.789 1.00 0.00 C ATOM 82 CG LEU A 7 -22.072 34.908 157.548 1.00 0.00 C ATOM 83 CD1 LEU A 7 -22.133 33.725 158.516 1.00 0.00 C ATOM 84 CD2 LEU A 7 -22.109 34.389 156.109 1.00 0.00 C ATOM 0 H LEU A 7 -25.726 35.128 155.894 1.00 0.00 H new ATOM 0 HA LEU A 7 -24.335 34.035 157.255 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -23.256 36.654 157.078 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -23.211 36.265 158.786 1.00 0.00 H new ATOM 0 HG LEU A 7 -21.149 35.464 157.711 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -21.279 33.069 158.344 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -22.107 34.093 159.542 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -23.056 33.169 158.353 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -21.256 33.733 155.937 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -23.033 33.833 155.946 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -22.065 35.230 155.417 1.00 0.00 H new ATOM 96 N LYS A 8 -25.249 33.662 159.525 1.00 0.00 N ATOM 97 CA LYS A 8 -25.861 33.403 160.823 1.00 0.00 C ATOM 98 C LYS A 8 -24.874 33.691 161.949 1.00 0.00 C ATOM 99 O LYS A 8 -24.027 34.575 161.821 1.00 0.00 O ATOM 100 CB LYS A 8 -26.318 31.945 160.903 1.00 0.00 C ATOM 101 CG LYS A 8 -25.098 31.023 160.845 1.00 0.00 C ATOM 102 CD LYS A 8 -25.470 29.727 160.124 1.00 0.00 C ATOM 103 CE LYS A 8 -24.300 28.744 160.204 1.00 0.00 C ATOM 104 NZ LYS A 8 -24.192 27.996 158.920 1.00 0.00 N ATOM 0 H LYS A 8 -24.846 32.841 159.073 1.00 0.00 H new ATOM 0 HA LYS A 8 -26.723 34.061 160.934 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -26.871 31.776 161.827 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -26.997 31.720 160.080 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.279 31.519 160.324 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.748 30.803 161.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -26.359 29.288 160.578 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -25.713 29.935 159.082 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -23.373 29.281 160.404 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.450 28.049 161.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -23.397 27.328 158.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.074 27.472 158.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -24.030 28.665 158.141 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.933 32.995 163.051 1.00 0.00 N TER 121 NH2 A 9