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 58:sc= 0.0479 USER MOD Single : A 5 THR OG1 : rot 170:sc= 0.0804 USER MOD Single : A 8 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.228) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0838 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.118 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0764 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.737 -72.309 -41.889 1.00 0.00 C HETATM 2 O ACE A 1 -52.954 -72.489 -41.948 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.993 -71.613 -43.024 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.509 -70.713 -42.644 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.239 -72.286 -43.431 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.699 -71.342 -43.809 1.00 0.00 H new ATOM 7 N PRO A 2 -51.027 -72.701 -40.867 1.00 0.00 N ATOM 8 CA PRO A 2 -51.615 -73.393 -39.690 1.00 0.00 C ATOM 9 C PRO A 2 -52.905 -72.727 -39.219 1.00 0.00 C ATOM 10 O PRO A 2 -53.297 -71.680 -39.733 1.00 0.00 O ATOM 11 CB PRO A 2 -50.527 -73.301 -38.607 1.00 0.00 C ATOM 12 CG PRO A 2 -49.371 -72.558 -39.210 1.00 0.00 C ATOM 13 CD PRO A 2 -49.583 -72.526 -40.722 1.00 0.00 C ATOM 0 HA PRO A 2 -51.891 -74.421 -39.926 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.903 -72.781 -37.726 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.220 -74.295 -38.283 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.315 -71.546 -38.809 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.430 -73.050 -38.965 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.247 -71.584 -41.155 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.030 -73.321 -41.222 1.00 0.00 H new ATOM 21 N THR A 3 -53.559 -73.341 -38.238 1.00 0.00 N ATOM 22 CA THR A 3 -54.804 -72.798 -37.707 1.00 0.00 C ATOM 23 C THR A 3 -54.892 -73.036 -36.202 1.00 0.00 C ATOM 24 O THR A 3 -54.274 -73.959 -35.673 1.00 0.00 O ATOM 25 CB THR A 3 -55.999 -73.454 -38.401 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.516 -74.369 -39.361 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.835 -72.389 -39.112 1.00 0.00 C ATOM 0 H THR A 3 -53.251 -74.208 -37.798 1.00 0.00 H new ATOM 0 HA THR A 3 -54.821 -71.725 -37.896 1.00 0.00 H new ATOM 0 HB THR A 3 -56.616 -73.964 -37.661 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.685 -72.862 -39.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.196 -71.663 -38.383 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.221 -71.881 -39.856 1.00 0.00 H new ATOM 34 N THR A 4 -55.665 -72.197 -35.521 1.00 0.00 N ATOM 35 CA THR A 4 -55.828 -72.327 -34.077 1.00 0.00 C ATOM 36 C THR A 4 -57.025 -73.213 -33.750 1.00 0.00 C ATOM 37 O THR A 4 -58.109 -72.720 -33.437 1.00 0.00 O ATOM 38 CB THR A 4 -56.026 -70.945 -33.448 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.780 -70.128 -34.332 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.664 -70.301 -33.188 1.00 0.00 C ATOM 0 H THR A 4 -56.185 -71.426 -35.941 1.00 0.00 H new ATOM 0 HA THR A 4 -54.928 -72.787 -33.668 1.00 0.00 H new ATOM 0 HB THR A 4 -56.561 -71.048 -32.504 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.642 -70.555 -34.517 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.806 -69.317 -32.740 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.088 -70.929 -32.508 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.125 -70.197 -34.130 1.00 0.00 H new ATOM 48 N THR A 5 -56.822 -74.524 -33.824 1.00 0.00 N ATOM 49 CA THR A 5 -57.892 -75.471 -33.533 1.00 0.00 C ATOM 50 C THR A 5 -58.061 -75.643 -32.027 1.00 0.00 C ATOM 51 O THR A 5 -57.125 -75.428 -31.257 1.00 0.00 O ATOM 52 CB THR A 5 -57.579 -76.826 -34.171 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.170 -76.999 -34.243 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.174 -76.880 -35.578 1.00 0.00 C ATOM 0 H THR A 5 -55.933 -74.953 -34.081 1.00 0.00 H new ATOM 0 HA THR A 5 -58.820 -75.080 -33.949 1.00 0.00 H new ATOM 0 HB THR A 5 -58.013 -77.622 -33.566 1.00 0.00 H new ATOM 0 HG1 THR A 5 -55.967 -77.923 -34.499 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.950 -77.846 -36.031 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.254 -76.747 -35.521 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.742 -76.085 -36.186 1.00 0.00 H new ATOM 62 N PRO A 6 -59.235 -76.024 -31.602 1.00 0.00 N ATOM 63 CA PRO A 6 -59.549 -76.228 -30.162 1.00 0.00 C ATOM 64 C PRO A 6 -58.445 -76.995 -29.439 1.00 0.00 C ATOM 65 O PRO A 6 -58.277 -78.198 -29.640 1.00 0.00 O ATOM 66 CB PRO A 6 -60.860 -77.032 -30.165 1.00 0.00 C ATOM 67 CG PRO A 6 -61.234 -77.256 -31.601 1.00 0.00 C ATOM 68 CD PRO A 6 -60.392 -76.304 -32.449 1.00 0.00 C ATOM 0 HA PRO A 6 -59.636 -75.279 -29.632 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -60.731 -77.983 -29.647 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -61.647 -76.489 -29.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -61.049 -78.291 -31.888 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -62.297 -77.068 -31.754 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.097 -76.762 -33.393 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -60.940 -75.394 -32.694 1.00 0.00 H new ATOM 76 N LEU A 7 -57.696 -76.291 -28.597 1.00 0.00 N ATOM 77 CA LEU A 7 -56.611 -76.915 -27.849 1.00 0.00 C ATOM 78 C LEU A 7 -56.183 -76.029 -26.684 1.00 0.00 C ATOM 79 O LEU A 7 -56.654 -76.197 -25.559 1.00 0.00 O ATOM 80 CB LEU A 7 -55.415 -77.160 -28.772 1.00 0.00 C ATOM 81 CG LEU A 7 -55.467 -78.593 -29.307 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.602 -78.564 -30.830 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.181 -79.326 -28.923 1.00 0.00 C ATOM 0 H LEU A 7 -57.819 -75.295 -28.416 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.967 -77.866 -27.454 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.430 -76.451 -29.600 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.484 -76.997 -28.229 1.00 0.00 H new ATOM 0 HG LEU A 7 -56.324 -79.111 -28.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -55.639 -79.584 -31.211 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -56.518 -78.041 -31.104 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -54.745 -78.046 -31.261 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.217 -80.347 -29.303 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.324 -78.808 -29.354 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.084 -79.346 -27.838 1.00 0.00 H new ATOM 95 N LYS A 8 -55.289 -75.085 -26.961 1.00 0.00 N ATOM 96 CA LYS A 8 -54.805 -74.178 -25.928 1.00 0.00 C ATOM 97 C LYS A 8 -54.279 -72.889 -26.549 1.00 0.00 C ATOM 98 O LYS A 8 -54.232 -71.852 -25.887 1.00 0.00 O ATOM 99 CB LYS A 8 -53.692 -74.850 -25.122 1.00 0.00 C ATOM 100 CG LYS A 8 -53.037 -75.943 -25.969 1.00 0.00 C ATOM 101 CD LYS A 8 -51.667 -76.292 -25.382 1.00 0.00 C ATOM 102 CE LYS A 8 -51.306 -77.731 -25.752 1.00 0.00 C ATOM 103 NZ LYS A 8 -51.289 -77.874 -27.235 1.00 0.00 N ATOM 0 H LYS A 8 -54.888 -74.929 -27.886 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.637 -73.935 -25.266 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -52.948 -74.112 -24.824 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.100 -75.280 -24.207 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.671 -76.829 -25.992 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -52.927 -75.603 -26.999 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -50.911 -75.606 -25.764 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -51.684 -76.177 -24.298 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -50.331 -77.990 -25.340 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -52.029 -78.422 -25.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -50.776 -78.741 -27.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -52.265 -77.930 -27.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -50.814 -77.051 -27.658 1.00 0.00 H new HETATM 117 N NH2 A 9 -53.876 -72.891 -27.791 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.213 -74.543 -40.954 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.601 -75.138 -39.831 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.069 -76.510 -40.247 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.471 -77.185 -39.101 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.029 -76.331 -41.355 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.667 -77.602 -41.874 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.618 -75.471 -42.474 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.641 -76.197 -43.140 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.207 -74.191 -41.878 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.834 -73.345 -42.987 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.212 -73.654 -44.226 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.932 -78.358 -38.677 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.873 -78.941 -39.212 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.246 -78.945 -37.447 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.498 -76.039 -42.692 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.237 -77.816 -42.642 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.686 -76.750 -38.616 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.187 -79.096 -37.658 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.354 -78.258 -36.608 1.00 0.00 H new HETATM 0 H8 A2G A 10 -55.706 -79.901 -37.195 1.00 0.00 H new HETATM 0 H6 A2G A 10 -56.715 -72.285 -42.762 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.418 -73.621 -41.387 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.833 -75.213 -43.185 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.145 -75.840 -40.948 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.892 -77.121 -40.617 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.614 -73.114 -44.938 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.905 -73.540 -43.047 1.00 0.00 H new