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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.0548 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0761 USER MOD Single : A 10 A2G O4 : rot -166:sc= 0.53 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.328 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.279 -71.489 -43.982 1.00 0.00 C HETATM 2 O ACE A 1 -53.396 -71.972 -43.800 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.930 -70.793 -45.293 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.654 -69.758 -45.093 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.093 -71.307 -45.766 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.793 -70.816 -45.958 1.00 0.00 H new ATOM 7 N PRO A 2 -51.343 -71.545 -43.074 1.00 0.00 N ATOM 8 CA PRO A 2 -51.537 -72.192 -41.749 1.00 0.00 C ATOM 9 C PRO A 2 -52.872 -71.809 -41.115 1.00 0.00 C ATOM 10 O PRO A 2 -53.504 -70.833 -41.519 1.00 0.00 O ATOM 11 CB PRO A 2 -50.363 -71.682 -40.897 1.00 0.00 C ATOM 12 CG PRO A 2 -49.555 -70.766 -41.768 1.00 0.00 C ATOM 13 CD PRO A 2 -49.995 -70.996 -43.212 1.00 0.00 C ATOM 0 HA PRO A 2 -51.558 -73.279 -41.833 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.727 -71.154 -40.015 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.754 -72.514 -40.542 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.712 -69.726 -41.481 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.490 -70.970 -41.655 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.996 -70.068 -43.784 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.330 -71.688 -43.729 1.00 0.00 H new ATOM 21 N THR A 3 -53.294 -72.585 -40.122 1.00 0.00 N ATOM 22 CA THR A 3 -54.556 -72.318 -39.441 1.00 0.00 C ATOM 23 C THR A 3 -54.438 -72.632 -37.953 1.00 0.00 C ATOM 24 O THR A 3 -53.862 -73.648 -37.567 1.00 0.00 O ATOM 25 CB THR A 3 -55.671 -73.166 -40.057 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.278 -74.520 -40.025 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.895 -72.751 -41.511 1.00 0.00 C ATOM 0 H THR A 3 -52.786 -73.397 -39.773 1.00 0.00 H new ATOM 0 HA THR A 3 -54.796 -71.261 -39.560 1.00 0.00 H new ATOM 0 HB THR A 3 -56.593 -73.022 -39.494 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.690 -73.358 -41.944 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.179 -71.699 -41.550 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.976 -72.899 -42.077 1.00 0.00 H new ATOM 34 N THR A 4 -54.988 -71.752 -37.123 1.00 0.00 N ATOM 35 CA THR A 4 -54.939 -71.945 -35.678 1.00 0.00 C ATOM 36 C THR A 4 -56.169 -72.708 -35.197 1.00 0.00 C ATOM 37 O THR A 4 -57.287 -72.441 -35.637 1.00 0.00 O ATOM 38 CB THR A 4 -54.868 -70.590 -34.971 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.048 -69.850 -35.251 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.647 -69.815 -35.470 1.00 0.00 C ATOM 0 H THR A 4 -55.469 -70.904 -37.423 1.00 0.00 H new ATOM 0 HA THR A 4 -54.048 -72.526 -35.439 1.00 0.00 H new ATOM 0 HB THR A 4 -54.782 -70.745 -33.895 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.005 -68.982 -34.798 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.598 -68.850 -34.966 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.742 -70.384 -35.255 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.730 -69.658 -36.545 1.00 0.00 H new ATOM 48 N THR A 5 -55.954 -73.657 -34.292 1.00 0.00 N ATOM 49 CA THR A 5 -57.054 -74.453 -33.759 1.00 0.00 C ATOM 50 C THR A 5 -56.654 -75.101 -32.437 1.00 0.00 C ATOM 51 O THR A 5 -56.531 -76.322 -32.344 1.00 0.00 O ATOM 52 CB THR A 5 -57.449 -75.538 -34.763 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.637 -74.950 -36.042 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.748 -76.206 -34.310 1.00 0.00 C ATOM 0 H THR A 5 -55.036 -73.893 -33.915 1.00 0.00 H new ATOM 0 HA THR A 5 -57.904 -73.793 -33.585 1.00 0.00 H new ATOM 0 HB THR A 5 -56.659 -76.287 -34.820 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.901 -74.012 -35.935 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.029 -76.979 -35.026 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.602 -76.656 -33.328 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.540 -75.460 -34.253 1.00 0.00 H new ATOM 62 N PRO A 6 -56.450 -74.304 -31.424 1.00 0.00 N ATOM 63 CA PRO A 6 -56.046 -74.791 -30.078 1.00 0.00 C ATOM 64 C PRO A 6 -56.856 -76.010 -29.644 1.00 0.00 C ATOM 65 O PRO A 6 -57.949 -76.255 -30.154 1.00 0.00 O ATOM 66 CB PRO A 6 -56.309 -73.600 -29.143 1.00 0.00 C ATOM 67 CG PRO A 6 -56.855 -72.489 -29.991 1.00 0.00 C ATOM 68 CD PRO A 6 -56.584 -72.849 -31.450 1.00 0.00 C ATOM 0 HA PRO A 6 -55.006 -75.116 -30.065 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.018 -73.873 -28.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -55.390 -73.290 -28.646 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.924 -72.365 -29.819 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -56.379 -71.542 -29.735 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.400 -72.533 -32.100 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.678 -72.369 -31.820 1.00 0.00 H new ATOM 76 N LEU A 7 -56.312 -76.770 -28.698 1.00 0.00 N ATOM 77 CA LEU A 7 -56.993 -77.960 -28.203 1.00 0.00 C ATOM 78 C LEU A 7 -56.380 -78.419 -26.884 1.00 0.00 C ATOM 79 O LEU A 7 -55.622 -79.389 -26.845 1.00 0.00 O ATOM 80 CB LEU A 7 -56.893 -79.086 -29.234 1.00 0.00 C ATOM 81 CG LEU A 7 -57.781 -80.254 -28.803 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.248 -79.822 -28.842 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.572 -81.432 -29.758 1.00 0.00 C ATOM 0 H LEU A 7 -55.409 -76.584 -28.262 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.041 -77.713 -28.036 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.201 -78.724 -30.215 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.859 -79.417 -29.327 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.518 -80.555 -27.789 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.881 -80.655 -28.535 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.398 -78.982 -28.163 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.512 -79.521 -29.856 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -58.204 -82.265 -29.452 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.835 -81.130 -30.772 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.527 -81.741 -29.732 1.00 0.00 H new ATOM 95 N LYS A 8 -56.712 -77.716 -25.806 1.00 0.00 N ATOM 96 CA LYS A 8 -56.187 -78.060 -24.490 1.00 0.00 C ATOM 97 C LYS A 8 -57.104 -77.531 -23.392 1.00 0.00 C ATOM 98 O LYS A 8 -57.673 -76.448 -23.526 1.00 0.00 O ATOM 99 CB LYS A 8 -54.786 -77.470 -24.315 1.00 0.00 C ATOM 100 CG LYS A 8 -54.820 -75.973 -24.628 1.00 0.00 C ATOM 101 CD LYS A 8 -53.428 -75.375 -24.414 1.00 0.00 C ATOM 102 CE LYS A 8 -53.297 -74.891 -22.969 1.00 0.00 C ATOM 103 NZ LYS A 8 -51.906 -74.411 -22.731 1.00 0.00 N ATOM 0 H LYS A 8 -57.338 -76.910 -25.817 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.136 -79.146 -24.413 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.437 -77.631 -23.295 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.082 -77.975 -24.977 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.142 -75.813 -25.657 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.545 -75.473 -23.986 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.663 -76.121 -24.630 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.267 -74.545 -25.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -54.008 -74.088 -22.777 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.537 -75.701 -22.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -51.816 -74.082 -21.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -51.237 -75.189 -22.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -51.694 -73.627 -23.380 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.283 -78.235 -22.308 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.404 -75.295 -39.455 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.055 -75.189 -39.058 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.495 -76.603 -38.888 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.113 -76.543 -38.427 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.571 -77.337 -40.228 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.228 -78.702 -40.041 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.994 -77.240 -40.782 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.871 -78.007 -39.971 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.444 -75.777 -40.779 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.881 -75.679 -41.294 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.238 -76.893 -41.937 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.761 -77.037 -37.244 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.562 -77.568 -36.474 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.286 -76.919 -36.877 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.723 -78.132 -40.438 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.037 -79.218 -39.840 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.404 -76.115 -39.022 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.684 -77.449 -37.615 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.998 -75.868 -36.861 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.120 -77.355 -35.892 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.973 -74.846 -41.991 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.786 -75.190 -41.420 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.014 -77.624 -41.802 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.875 -76.881 -40.932 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.084 -77.140 -38.145 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.159 -76.831 -42.265 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.562 -75.479 -40.467 1.00 0.00 H new