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= 0.0229 USER MOD Single : A 5 THR OG1 : rot -34:sc=-0.000119! USER MOD Single : A 8 LYS NZ :NH3+ -126:sc= -1.04 (180deg=-2.74!) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0761 USER MOD Single : A 10 A2G O4 : rot -170:sc= 0.54 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.365 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.601 -73.514 -43.276 1.00 0.00 C HETATM 2 O ACE A 1 -54.113 -73.783 -42.189 1.00 0.00 O HETATM 3 CH3 ACE A 1 -54.208 -74.029 -44.577 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.484 -73.185 -45.209 1.00 0.00 H new HETATM 0 H2 ACE A 1 -53.479 -74.649 -45.098 1.00 0.00 H new HETATM 0 H3 ACE A 1 -55.096 -74.621 -44.355 1.00 0.00 H new ATOM 7 N PRO A 2 -52.524 -72.782 -43.374 1.00 0.00 N ATOM 8 CA PRO A 2 -51.823 -72.212 -42.192 1.00 0.00 C ATOM 9 C PRO A 2 -52.796 -71.597 -41.191 1.00 0.00 C ATOM 10 O PRO A 2 -53.189 -70.438 -41.323 1.00 0.00 O ATOM 11 CB PRO A 2 -50.895 -71.137 -42.781 1.00 0.00 C ATOM 12 CG PRO A 2 -51.108 -71.137 -44.266 1.00 0.00 C ATOM 13 CD PRO A 2 -51.858 -72.419 -44.623 1.00 0.00 C ATOM 0 HA PRO A 2 -51.284 -72.979 -41.636 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.123 -70.158 -42.359 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.854 -71.353 -42.541 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.680 -70.261 -44.571 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.153 -71.093 -44.790 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.575 -72.254 -45.427 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.178 -73.202 -44.958 1.00 0.00 H new ATOM 21 N THR A 3 -53.182 -72.382 -40.190 1.00 0.00 N ATOM 22 CA THR A 3 -54.110 -71.904 -39.171 1.00 0.00 C ATOM 23 C THR A 3 -53.749 -72.482 -37.806 1.00 0.00 C ATOM 24 O THR A 3 -53.172 -73.565 -37.713 1.00 0.00 O ATOM 25 CB THR A 3 -55.540 -72.306 -39.537 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.569 -73.696 -39.782 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.978 -71.571 -40.805 1.00 0.00 C ATOM 0 H THR A 3 -52.870 -73.345 -40.063 1.00 0.00 H new ATOM 0 HA THR A 3 -54.041 -70.817 -39.123 1.00 0.00 H new ATOM 0 HB THR A 3 -56.213 -72.047 -38.719 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.997 -71.862 -41.060 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.940 -70.495 -40.634 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.310 -71.832 -41.626 1.00 0.00 H new ATOM 34 N THR A 4 -54.096 -71.753 -36.750 1.00 0.00 N ATOM 35 CA THR A 4 -53.804 -72.203 -35.395 1.00 0.00 C ATOM 36 C THR A 4 -54.971 -73.011 -34.835 1.00 0.00 C ATOM 37 O THR A 4 -56.134 -72.661 -35.038 1.00 0.00 O ATOM 38 CB THR A 4 -53.535 -70.998 -34.491 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.394 -69.832 -35.290 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.250 -71.232 -33.694 1.00 0.00 C ATOM 0 H THR A 4 -54.576 -70.855 -36.806 1.00 0.00 H new ATOM 0 HA THR A 4 -52.919 -72.838 -35.426 1.00 0.00 H new ATOM 0 HB THR A 4 -54.368 -70.867 -33.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.223 -69.059 -34.713 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.059 -70.373 -33.051 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.360 -72.127 -33.082 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.414 -71.363 -34.381 1.00 0.00 H new ATOM 48 N THR A 5 -54.652 -74.091 -34.130 1.00 0.00 N ATOM 49 CA THR A 5 -55.683 -74.942 -33.546 1.00 0.00 C ATOM 50 C THR A 5 -55.102 -75.792 -32.421 1.00 0.00 C ATOM 51 O THR A 5 -54.897 -76.995 -32.579 1.00 0.00 O ATOM 52 CB THR A 5 -56.281 -75.852 -34.621 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.515 -75.098 -35.802 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.600 -76.439 -34.118 1.00 0.00 C ATOM 0 H THR A 5 -53.696 -74.396 -33.950 1.00 0.00 H new ATOM 0 HA THR A 5 -56.465 -74.303 -33.136 1.00 0.00 H new ATOM 0 HB THR A 5 -55.585 -76.662 -34.840 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.773 -74.184 -35.561 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.025 -77.087 -34.884 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.419 -77.018 -33.213 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.298 -75.631 -33.898 1.00 0.00 H new ATOM 62 N PRO A 6 -54.837 -75.184 -31.296 1.00 0.00 N ATOM 63 CA PRO A 6 -54.269 -75.884 -30.112 1.00 0.00 C ATOM 64 C PRO A 6 -55.316 -76.730 -29.392 1.00 0.00 C ATOM 65 O PRO A 6 -56.483 -76.349 -29.305 1.00 0.00 O ATOM 66 CB PRO A 6 -53.764 -74.752 -29.203 1.00 0.00 C ATOM 67 CG PRO A 6 -54.061 -73.459 -29.906 1.00 0.00 C ATOM 68 CD PRO A 6 -55.049 -73.763 -31.030 1.00 0.00 C ATOM 0 HA PRO A 6 -53.480 -76.580 -30.397 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.260 -74.786 -28.233 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.695 -74.854 -29.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -54.483 -72.733 -29.211 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.147 -73.022 -30.307 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.076 -73.560 -30.727 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.851 -73.156 -31.913 1.00 0.00 H new ATOM 76 N LEU A 7 -54.889 -77.879 -28.878 1.00 0.00 N ATOM 77 CA LEU A 7 -55.797 -78.771 -28.168 1.00 0.00 C ATOM 78 C LEU A 7 -56.089 -78.236 -26.770 1.00 0.00 C ATOM 79 O LEU A 7 -55.274 -78.374 -25.858 1.00 0.00 O ATOM 80 CB LEU A 7 -55.182 -80.168 -28.063 1.00 0.00 C ATOM 81 CG LEU A 7 -53.707 -80.049 -27.675 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.373 -81.095 -26.610 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.836 -80.283 -28.910 1.00 0.00 C ATOM 0 H LEU A 7 -53.927 -78.212 -28.939 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.731 -78.827 -28.726 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.718 -80.758 -27.319 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.278 -80.691 -29.014 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.515 -79.052 -27.277 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.322 -81.010 -26.334 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.994 -80.929 -25.730 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.564 -82.092 -27.007 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -51.785 -80.198 -28.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.028 -81.280 -29.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.073 -79.538 -29.669 1.00 0.00 H new ATOM 95 N LYS A 8 -57.259 -77.625 -26.608 1.00 0.00 N ATOM 96 CA LYS A 8 -57.649 -77.072 -25.316 1.00 0.00 C ATOM 97 C LYS A 8 -58.247 -78.158 -24.428 1.00 0.00 C ATOM 98 O LYS A 8 -58.324 -79.318 -24.830 1.00 0.00 O ATOM 99 CB LYS A 8 -58.671 -75.951 -25.514 1.00 0.00 C ATOM 100 CG LYS A 8 -57.980 -74.595 -25.357 1.00 0.00 C ATOM 101 CD LYS A 8 -58.920 -73.485 -25.829 1.00 0.00 C ATOM 102 CE LYS A 8 -60.209 -73.521 -25.006 1.00 0.00 C ATOM 103 NZ LYS A 8 -61.189 -74.435 -25.658 1.00 0.00 N ATOM 0 H LYS A 8 -57.949 -77.501 -27.349 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.760 -76.670 -24.830 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -59.124 -76.028 -26.503 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -59.477 -76.047 -24.786 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -57.705 -74.434 -24.315 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -57.057 -74.576 -25.937 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -58.436 -72.514 -25.723 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -59.148 -73.613 -26.887 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -59.997 -73.861 -23.992 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -60.629 -72.519 -24.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -62.085 -73.930 -25.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -60.809 -74.756 -26.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -61.358 -75.258 -25.044 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.678 -77.849 -23.235 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.625 -74.005 -38.721 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.251 -74.322 -38.719 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.110 -75.837 -38.889 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.704 -76.218 -38.842 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.724 -76.251 -40.228 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.766 -77.668 -40.310 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.145 -75.692 -40.332 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.984 -76.356 -39.400 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.127 -74.193 -40.025 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.550 -73.636 -40.089 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.394 -74.567 -40.750 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.235 -76.995 -37.871 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.941 -77.436 -36.965 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.751 -77.339 -37.942 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.919 -76.118 -39.574 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.647 -77.986 -40.022 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.069 -75.883 -39.567 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.544 -77.865 -38.874 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.163 -76.422 -37.904 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.485 -77.976 -37.099 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.556 -72.684 -40.619 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.501 -73.678 -40.754 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.525 -75.852 -41.341 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.118 -75.857 -41.044 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.632 -76.344 -38.078 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.306 -74.211 -40.790 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.922 -73.443 -39.083 1.00 0.00 H new