USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 4 THR OG1 : rot 180:sc= 0.079 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= -1.94 (180deg=-2.17) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0773 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0995 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.064 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.999 -73.755 -42.954 1.00 0.00 C HETATM 2 O ACE A 1 -53.218 -73.888 -42.861 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.331 -73.581 -44.314 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.804 -72.627 -44.341 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.622 -74.392 -44.477 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.089 -73.599 -45.097 1.00 0.00 H new ATOM 7 N PRO A 2 -51.218 -73.758 -41.908 1.00 0.00 N ATOM 8 CA PRO A 2 -51.725 -73.919 -40.518 1.00 0.00 C ATOM 9 C PRO A 2 -52.964 -73.065 -40.259 1.00 0.00 C ATOM 10 O PRO A 2 -53.362 -72.260 -41.101 1.00 0.00 O ATOM 11 CB PRO A 2 -50.556 -73.470 -39.627 1.00 0.00 C ATOM 12 CG PRO A 2 -49.437 -73.068 -40.543 1.00 0.00 C ATOM 13 CD PRO A 2 -49.765 -73.606 -41.934 1.00 0.00 C ATOM 0 HA PRO A 2 -52.035 -74.945 -40.321 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.853 -72.636 -38.992 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.242 -74.278 -38.966 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.332 -71.983 -40.567 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.488 -73.472 -40.190 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.448 -72.916 -42.716 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.266 -74.556 -42.125 1.00 0.00 H new ATOM 21 N THR A 3 -53.568 -73.246 -39.089 1.00 0.00 N ATOM 22 CA THR A 3 -54.759 -72.486 -38.730 1.00 0.00 C ATOM 23 C THR A 3 -54.758 -72.163 -37.239 1.00 0.00 C ATOM 24 O THR A 3 -54.225 -72.921 -36.429 1.00 0.00 O ATOM 25 CB THR A 3 -56.015 -73.289 -39.079 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.706 -74.663 -39.004 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.461 -72.959 -40.504 1.00 0.00 C ATOM 0 H THR A 3 -53.255 -73.907 -38.378 1.00 0.00 H new ATOM 0 HA THR A 3 -54.756 -71.553 -39.293 1.00 0.00 H new ATOM 0 HB THR A 3 -56.815 -73.039 -38.383 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.355 -73.533 -40.748 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.682 -71.894 -40.579 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.664 -73.214 -41.203 1.00 0.00 H new ATOM 34 N THR A 4 -55.359 -71.031 -36.885 1.00 0.00 N ATOM 35 CA THR A 4 -55.422 -70.616 -35.488 1.00 0.00 C ATOM 36 C THR A 4 -56.695 -71.140 -34.830 1.00 0.00 C ATOM 37 O THR A 4 -57.791 -70.645 -35.095 1.00 0.00 O ATOM 38 CB THR A 4 -55.388 -69.089 -35.395 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.691 -68.532 -36.666 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.996 -68.633 -34.955 1.00 0.00 C ATOM 0 H THR A 4 -55.806 -70.390 -37.540 1.00 0.00 H new ATOM 0 HA THR A 4 -54.560 -71.031 -34.966 1.00 0.00 H new ATOM 0 HB THR A 4 -56.125 -68.753 -34.665 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.671 -67.554 -36.608 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.973 -67.545 -34.889 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.765 -69.060 -33.979 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.257 -68.968 -35.682 1.00 0.00 H new ATOM 48 N THR A 5 -56.540 -72.142 -33.971 1.00 0.00 N ATOM 49 CA THR A 5 -57.685 -72.725 -33.281 1.00 0.00 C ATOM 50 C THR A 5 -57.234 -73.471 -32.029 1.00 0.00 C ATOM 51 O THR A 5 -56.082 -73.890 -31.924 1.00 0.00 O ATOM 52 CB THR A 5 -58.421 -73.690 -34.214 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.550 -74.087 -35.264 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.651 -72.997 -34.802 1.00 0.00 C ATOM 0 H THR A 5 -55.641 -72.564 -33.737 1.00 0.00 H new ATOM 0 HA THR A 5 -58.357 -71.919 -32.988 1.00 0.00 H new ATOM 0 HB THR A 5 -58.737 -74.569 -33.652 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.019 -74.706 -35.861 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.174 -73.685 -35.466 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.318 -72.694 -33.995 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.339 -72.117 -35.364 1.00 0.00 H new ATOM 62 N PRO A 6 -58.121 -73.636 -31.086 1.00 0.00 N ATOM 63 CA PRO A 6 -57.824 -74.338 -29.808 1.00 0.00 C ATOM 64 C PRO A 6 -57.036 -75.626 -30.033 1.00 0.00 C ATOM 65 O PRO A 6 -57.585 -76.629 -30.490 1.00 0.00 O ATOM 66 CB PRO A 6 -59.205 -74.642 -29.207 1.00 0.00 C ATOM 67 CG PRO A 6 -60.228 -74.106 -30.165 1.00 0.00 C ATOM 68 CD PRO A 6 -59.506 -73.174 -31.135 1.00 0.00 C ATOM 0 HA PRO A 6 -57.202 -73.730 -29.151 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.336 -75.715 -29.064 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.311 -74.174 -28.228 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.712 -74.920 -30.704 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.011 -73.569 -29.629 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.918 -73.246 -32.142 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.592 -72.131 -30.829 1.00 0.00 H new ATOM 76 N LEU A 7 -55.748 -75.590 -29.709 1.00 0.00 N ATOM 77 CA LEU A 7 -54.895 -76.760 -29.879 1.00 0.00 C ATOM 78 C LEU A 7 -55.161 -77.783 -28.779 1.00 0.00 C ATOM 79 O LEU A 7 -55.097 -78.990 -29.011 1.00 0.00 O ATOM 80 CB LEU A 7 -53.423 -76.343 -29.846 1.00 0.00 C ATOM 81 CG LEU A 7 -52.553 -77.501 -30.338 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.094 -77.222 -31.771 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.330 -77.640 -29.430 1.00 0.00 C ATOM 0 H LEU A 7 -55.275 -74.770 -29.330 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.122 -77.214 -30.844 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.268 -75.466 -30.474 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.136 -76.064 -28.832 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.131 -78.425 -30.315 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.474 -78.047 -32.122 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.965 -77.122 -32.419 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.516 -76.298 -31.795 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.709 -78.465 -29.780 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -50.752 -76.716 -29.454 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.656 -77.838 -28.409 1.00 0.00 H new ATOM 95 N LYS A 8 -55.458 -77.291 -27.580 1.00 0.00 N ATOM 96 CA LYS A 8 -55.732 -78.171 -26.450 1.00 0.00 C ATOM 97 C LYS A 8 -57.186 -78.633 -26.470 1.00 0.00 C ATOM 98 O LYS A 8 -58.061 -77.955 -25.934 1.00 0.00 O ATOM 99 CB LYS A 8 -55.446 -77.440 -25.137 1.00 0.00 C ATOM 100 CG LYS A 8 -54.054 -76.808 -25.198 1.00 0.00 C ATOM 101 CD LYS A 8 -53.552 -76.541 -23.776 1.00 0.00 C ATOM 102 CE LYS A 8 -52.668 -77.703 -23.321 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.314 -78.994 -23.691 1.00 0.00 N ATOM 0 H LYS A 8 -55.515 -76.295 -27.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.084 -79.044 -26.529 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.199 -76.671 -24.965 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.505 -78.136 -24.300 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.364 -77.471 -25.720 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.090 -75.877 -25.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.989 -75.608 -23.747 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.396 -76.425 -23.097 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -51.685 -77.630 -23.786 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -52.515 -77.657 -22.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -52.775 -79.782 -23.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.288 -79.012 -23.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -53.331 -79.090 -24.726 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.496 -79.754 -27.063 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.724 -75.582 -39.734 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.873 -75.364 -38.632 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.455 -76.725 -38.072 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.613 -76.547 -36.895 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.695 -77.499 -39.151 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.467 -78.829 -38.708 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.523 -77.526 -40.438 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.674 -78.335 -40.244 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.956 -76.103 -40.796 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.817 -76.128 -42.061 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.497 -77.278 -42.829 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.981 -77.022 -35.709 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.035 -77.630 -35.529 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.036 -76.732 -34.548 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.368 -77.813 -39.791 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.243 -79.385 -38.928 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.727 -76.050 -36.983 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.059 -77.167 -34.757 1.00 0.00 H new HETATM 0 H8A A2G A 10 -54.934 -75.654 -34.422 1.00 0.00 H new HETATM 0 H8 A2G A 10 -55.439 -77.167 -33.633 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.645 -75.226 -42.648 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.074 -75.486 -40.968 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.921 -77.938 -41.248 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.740 -77.011 -39.343 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.343 -77.286 -37.779 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.049 -77.295 -43.638 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.874 -76.138 -41.794 1.00 0.00 H new