USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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 -63:sc= 0.185 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.401 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0773 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0845 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0253 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.595 -71.338 -40.189 1.00 0.00 C HETATM 2 O ACE A 1 -52.621 -71.453 -40.859 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.402 -70.545 -40.713 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.186 -69.721 -40.033 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.532 -71.198 -40.780 1.00 0.00 H new HETATM 0 H3 ACE A 1 -50.635 -70.148 -41.701 1.00 0.00 H new ATOM 7 N PRO A 2 -51.472 -71.882 -39.009 1.00 0.00 N ATOM 8 CA PRO A 2 -52.550 -72.684 -38.371 1.00 0.00 C ATOM 9 C PRO A 2 -53.917 -72.020 -38.513 1.00 0.00 C ATOM 10 O PRO A 2 -54.012 -70.829 -38.809 1.00 0.00 O ATOM 11 CB PRO A 2 -52.138 -72.773 -36.892 1.00 0.00 C ATOM 12 CG PRO A 2 -50.849 -72.018 -36.750 1.00 0.00 C ATOM 13 CD PRO A 2 -50.291 -71.792 -38.154 1.00 0.00 C ATOM 0 HA PRO A 2 -52.654 -73.662 -38.840 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.908 -72.345 -36.251 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -52.012 -73.812 -36.589 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.016 -71.066 -36.246 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.140 -72.580 -36.142 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.805 -70.820 -38.241 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.547 -72.544 -38.416 1.00 0.00 H new ATOM 21 N THR A 3 -54.972 -72.799 -38.298 1.00 0.00 N ATOM 22 CA THR A 3 -56.330 -72.276 -38.405 1.00 0.00 C ATOM 23 C THR A 3 -57.237 -72.924 -37.365 1.00 0.00 C ATOM 24 O THR A 3 -58.140 -72.282 -36.829 1.00 0.00 O ATOM 25 CB THR A 3 -56.884 -72.545 -39.807 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.070 -73.511 -40.436 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.850 -71.258 -40.633 1.00 0.00 C ATOM 0 H THR A 3 -54.915 -73.787 -38.051 1.00 0.00 H new ATOM 0 HA THR A 3 -56.301 -71.201 -38.226 1.00 0.00 H new ATOM 0 HB THR A 3 -57.912 -72.901 -39.732 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.245 -71.455 -41.630 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.458 -70.496 -40.145 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.822 -70.904 -40.714 1.00 0.00 H new ATOM 34 N THR A 4 -56.990 -74.200 -37.084 1.00 0.00 N ATOM 35 CA THR A 4 -57.791 -74.924 -36.104 1.00 0.00 C ATOM 36 C THR A 4 -56.946 -75.977 -35.395 1.00 0.00 C ATOM 37 O THR A 4 -57.282 -77.162 -35.397 1.00 0.00 O ATOM 38 CB THR A 4 -58.978 -75.600 -36.795 1.00 0.00 C ATOM 39 OG1 THR A 4 -59.859 -76.125 -35.812 1.00 0.00 O ATOM 40 CG2 THR A 4 -58.473 -76.733 -37.689 1.00 0.00 C ATOM 0 H THR A 4 -56.248 -74.750 -37.517 1.00 0.00 H new ATOM 0 HA THR A 4 -58.159 -74.211 -35.366 1.00 0.00 H new ATOM 0 HB THR A 4 -59.508 -74.869 -37.405 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.399 -76.822 -35.299 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.319 -77.213 -38.180 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.798 -76.328 -38.443 1.00 0.00 H new ATOM 0 HG23 THR A 4 -57.942 -77.466 -37.082 1.00 0.00 H new ATOM 48 N THR A 5 -55.848 -75.538 -34.788 1.00 0.00 N ATOM 49 CA THR A 5 -54.962 -76.452 -34.078 1.00 0.00 C ATOM 50 C THR A 5 -55.523 -76.777 -32.697 1.00 0.00 C ATOM 51 O THR A 5 -56.350 -76.041 -32.161 1.00 0.00 O ATOM 52 CB THR A 5 -53.573 -75.827 -33.933 1.00 0.00 C ATOM 53 OG1 THR A 5 -53.120 -75.987 -32.595 1.00 0.00 O ATOM 54 CG2 THR A 5 -53.643 -74.338 -34.275 1.00 0.00 C ATOM 0 H THR A 5 -55.552 -74.562 -34.773 1.00 0.00 H new ATOM 0 HA THR A 5 -54.886 -77.375 -34.653 1.00 0.00 H new ATOM 0 HB THR A 5 -52.879 -76.321 -34.613 1.00 0.00 H new ATOM 0 HG1 THR A 5 -52.230 -75.588 -32.501 1.00 0.00 H new ATOM 0 HG21 THR A 5 -52.653 -73.894 -34.171 1.00 0.00 H new ATOM 0 HG22 THR A 5 -53.990 -74.216 -35.301 1.00 0.00 H new ATOM 0 HG23 THR A 5 -54.336 -73.841 -33.597 1.00 0.00 H new ATOM 62 N PRO A 6 -55.085 -77.863 -32.120 1.00 0.00 N ATOM 63 CA PRO A 6 -55.543 -78.309 -30.777 1.00 0.00 C ATOM 64 C PRO A 6 -55.591 -77.157 -29.778 1.00 0.00 C ATOM 65 O PRO A 6 -54.559 -76.719 -29.270 1.00 0.00 O ATOM 66 CB PRO A 6 -54.507 -79.360 -30.346 1.00 0.00 C ATOM 67 CG PRO A 6 -53.503 -79.466 -31.458 1.00 0.00 C ATOM 68 CD PRO A 6 -54.102 -78.786 -32.686 1.00 0.00 C ATOM 0 HA PRO A 6 -56.558 -78.706 -30.811 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.022 -79.065 -29.415 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.986 -80.322 -30.165 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -52.565 -78.988 -31.174 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.276 -80.511 -31.671 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -53.342 -78.259 -33.263 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.569 -79.507 -33.357 1.00 0.00 H new ATOM 76 N LEU A 7 -56.798 -76.670 -29.501 1.00 0.00 N ATOM 77 CA LEU A 7 -56.968 -75.568 -28.561 1.00 0.00 C ATOM 78 C LEU A 7 -56.820 -76.061 -27.125 1.00 0.00 C ATOM 79 O LEU A 7 -57.282 -77.149 -26.781 1.00 0.00 O ATOM 80 CB LEU A 7 -58.348 -74.934 -28.745 1.00 0.00 C ATOM 81 CG LEU A 7 -58.190 -73.513 -29.287 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.565 -72.946 -29.643 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.538 -72.632 -28.218 1.00 0.00 C ATOM 0 H LEU A 7 -57.665 -77.018 -29.910 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.197 -74.824 -28.759 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -58.946 -75.532 -29.433 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.880 -74.915 -27.794 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.563 -73.531 -30.178 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.452 -71.933 -30.029 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.032 -73.574 -30.402 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.192 -72.927 -28.752 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -57.424 -71.618 -28.602 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.167 -72.614 -27.328 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.558 -73.035 -27.962 1.00 0.00 H new ATOM 95 N LYS A 8 -56.173 -75.253 -26.292 1.00 0.00 N ATOM 96 CA LYS A 8 -55.969 -75.617 -24.894 1.00 0.00 C ATOM 97 C LYS A 8 -57.198 -75.265 -24.064 1.00 0.00 C ATOM 98 O LYS A 8 -57.202 -75.453 -22.848 1.00 0.00 O ATOM 99 CB LYS A 8 -54.746 -74.885 -24.336 1.00 0.00 C ATOM 100 CG LYS A 8 -53.475 -75.464 -24.960 1.00 0.00 C ATOM 101 CD LYS A 8 -52.328 -74.464 -24.801 1.00 0.00 C ATOM 102 CE LYS A 8 -51.064 -75.029 -25.453 1.00 0.00 C ATOM 103 NZ LYS A 8 -49.908 -74.856 -24.530 1.00 0.00 N ATOM 0 H LYS A 8 -55.783 -74.348 -26.557 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.804 -76.693 -24.839 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.817 -73.819 -24.553 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.711 -74.988 -23.251 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.218 -76.408 -24.479 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.641 -75.679 -26.016 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.594 -73.513 -25.262 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -52.148 -74.266 -23.744 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -51.203 -76.085 -25.685 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -50.869 -74.518 -26.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -49.049 -75.240 -24.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -49.772 -73.845 -24.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -50.095 -75.362 -23.641 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.249 -74.763 -24.653 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.762 -74.879 -41.281 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.713 -74.763 -40.346 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.682 -75.853 -40.647 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.599 -75.803 -39.670 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.127 -75.644 -42.057 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.312 -76.749 -42.414 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.287 -75.524 -43.048 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.940 -76.779 -43.166 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.282 -74.477 -42.544 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.464 -74.381 -43.511 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.982 -74.156 -44.828 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.267 -76.874 -38.958 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.837 -77.959 -39.074 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.061 -76.722 -38.037 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.591 -76.879 -42.440 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.851 -77.411 -42.895 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.088 -74.931 -39.532 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.181 -76.470 -38.629 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.252 -75.928 -37.315 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.886 -77.659 -37.508 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.127 -73.570 -43.212 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.788 -73.508 -42.474 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.903 -75.221 -44.022 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.531 -74.731 -42.082 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.159 -76.831 -40.585 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.739 -74.096 -45.448 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.049 -75.300 -43.479 1.00 0.00 H new