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 180:sc= -0.381 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0763 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.115 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0473 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.326 -71.115 -40.737 1.00 0.00 C HETATM 2 O ACE A 1 -52.460 -71.083 -41.216 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.317 -70.011 -41.038 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.015 -69.531 -40.107 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.442 -70.441 -41.525 1.00 0.00 H new HETATM 0 H3 ACE A 1 -50.772 -69.272 -41.697 1.00 0.00 H new ATOM 7 N PRO A 2 -50.930 -72.083 -39.957 1.00 0.00 N ATOM 8 CA PRO A 2 -51.802 -73.227 -39.578 1.00 0.00 C ATOM 9 C PRO A 2 -53.207 -72.770 -39.192 1.00 0.00 C ATOM 10 O PRO A 2 -53.472 -71.575 -39.075 1.00 0.00 O ATOM 11 CB PRO A 2 -51.090 -73.872 -38.379 1.00 0.00 C ATOM 12 CG PRO A 2 -49.847 -73.070 -38.123 1.00 0.00 C ATOM 13 CD PRO A 2 -49.606 -72.194 -39.350 1.00 0.00 C ATOM 0 HA PRO A 2 -51.940 -73.919 -40.409 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.736 -73.872 -37.501 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.841 -74.912 -38.592 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.964 -72.456 -37.230 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.996 -73.728 -37.948 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.208 -71.217 -39.074 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.888 -72.649 -40.033 1.00 0.00 H new ATOM 21 N THR A 3 -54.103 -73.733 -38.996 1.00 0.00 N ATOM 22 CA THR A 3 -55.478 -73.418 -38.622 1.00 0.00 C ATOM 23 C THR A 3 -56.023 -74.464 -37.656 1.00 0.00 C ATOM 24 O THR A 3 -57.004 -75.146 -37.953 1.00 0.00 O ATOM 25 CB THR A 3 -56.359 -73.366 -39.873 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.555 -73.628 -41.002 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.974 -71.974 -40.017 1.00 0.00 C ATOM 0 H THR A 3 -53.904 -74.729 -39.089 1.00 0.00 H new ATOM 0 HA THR A 3 -55.488 -72.446 -38.129 1.00 0.00 H new ATOM 0 HB THR A 3 -57.155 -74.106 -39.790 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.600 -71.943 -40.909 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.582 -71.752 -39.140 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.180 -71.233 -40.105 1.00 0.00 H new ATOM 34 N THR A 4 -55.382 -74.585 -36.499 1.00 0.00 N ATOM 35 CA THR A 4 -55.811 -75.552 -35.495 1.00 0.00 C ATOM 36 C THR A 4 -56.804 -74.915 -34.528 1.00 0.00 C ATOM 37 O THR A 4 -56.688 -73.737 -34.190 1.00 0.00 O ATOM 38 CB THR A 4 -54.601 -76.072 -34.717 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.302 -75.176 -33.656 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.396 -76.176 -35.654 1.00 0.00 C ATOM 0 H THR A 4 -54.569 -74.030 -36.234 1.00 0.00 H new ATOM 0 HA THR A 4 -56.298 -76.383 -36.005 1.00 0.00 H new ATOM 0 HB THR A 4 -54.827 -77.057 -34.309 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.528 -75.508 -33.155 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.534 -76.547 -35.099 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.626 -76.863 -36.468 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.168 -75.192 -36.064 1.00 0.00 H new ATOM 48 N THR A 5 -57.780 -75.701 -34.086 1.00 0.00 N ATOM 49 CA THR A 5 -58.788 -75.203 -33.158 1.00 0.00 C ATOM 50 C THR A 5 -58.242 -75.183 -31.734 1.00 0.00 C ATOM 51 O THR A 5 -57.274 -75.874 -31.418 1.00 0.00 O ATOM 52 CB THR A 5 -60.035 -76.088 -33.215 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.454 -76.399 -31.894 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.712 -77.379 -33.968 1.00 0.00 C ATOM 0 H THR A 5 -57.894 -76.679 -34.353 1.00 0.00 H new ATOM 0 HA THR A 5 -59.051 -74.186 -33.449 1.00 0.00 H new ATOM 0 HB THR A 5 -60.834 -75.558 -33.734 1.00 0.00 H new ATOM 0 HG1 THR A 5 -61.254 -76.965 -31.929 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.601 -78.009 -34.008 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.392 -77.139 -34.982 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.913 -77.911 -33.452 1.00 0.00 H new ATOM 62 N PRO A 6 -58.846 -74.403 -30.878 1.00 0.00 N ATOM 63 CA PRO A 6 -58.423 -74.276 -29.458 1.00 0.00 C ATOM 64 C PRO A 6 -58.127 -75.635 -28.827 1.00 0.00 C ATOM 65 O PRO A 6 -58.942 -76.555 -28.901 1.00 0.00 O ATOM 66 CB PRO A 6 -59.614 -73.599 -28.761 1.00 0.00 C ATOM 67 CG PRO A 6 -60.663 -73.372 -29.810 1.00 0.00 C ATOM 68 CD PRO A 6 -59.999 -73.556 -31.173 1.00 0.00 C ATOM 0 HA PRO A 6 -57.499 -73.705 -29.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -60.000 -74.228 -27.959 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.311 -72.655 -28.308 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -61.486 -74.076 -29.687 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.084 -72.370 -29.721 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.673 -74.029 -31.887 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.696 -72.602 -31.604 1.00 0.00 H new ATOM 76 N LEU A 7 -56.958 -75.753 -28.206 1.00 0.00 N ATOM 77 CA LEU A 7 -56.565 -77.002 -27.566 1.00 0.00 C ATOM 78 C LEU A 7 -55.401 -76.771 -26.608 1.00 0.00 C ATOM 79 O LEU A 7 -54.268 -77.167 -26.886 1.00 0.00 O ATOM 80 CB LEU A 7 -56.161 -78.028 -28.626 1.00 0.00 C ATOM 81 CG LEU A 7 -56.074 -79.415 -27.987 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.306 -80.235 -28.374 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.813 -80.126 -28.485 1.00 0.00 C ATOM 0 H LEU A 7 -56.270 -75.003 -28.133 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.416 -77.381 -27.000 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.889 -78.035 -29.437 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.200 -77.756 -29.063 1.00 0.00 H new ATOM 0 HG LEU A 7 -56.032 -79.313 -26.903 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -57.243 -81.223 -27.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.205 -79.729 -28.022 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.349 -80.338 -29.458 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.749 -81.115 -28.031 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.857 -80.227 -29.569 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.934 -79.543 -28.210 1.00 0.00 H new ATOM 95 N LYS A 8 -55.686 -76.129 -25.481 1.00 0.00 N ATOM 96 CA LYS A 8 -54.654 -75.851 -24.489 1.00 0.00 C ATOM 97 C LYS A 8 -55.276 -75.653 -23.110 1.00 0.00 C ATOM 98 O LYS A 8 -56.162 -74.816 -22.942 1.00 0.00 O ATOM 99 CB LYS A 8 -53.875 -74.595 -24.884 1.00 0.00 C ATOM 100 CG LYS A 8 -52.424 -74.970 -25.189 1.00 0.00 C ATOM 101 CD LYS A 8 -51.659 -73.726 -25.644 1.00 0.00 C ATOM 102 CE LYS A 8 -50.255 -74.125 -26.100 1.00 0.00 C ATOM 103 NZ LYS A 8 -49.275 -73.094 -25.654 1.00 0.00 N ATOM 0 H LYS A 8 -56.616 -75.793 -25.232 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.975 -76.703 -24.450 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.333 -74.130 -25.757 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.911 -73.863 -24.077 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -51.953 -75.395 -24.303 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -52.391 -75.734 -25.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.192 -73.237 -26.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -51.596 -73.006 -24.828 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -49.989 -75.098 -25.686 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -50.228 -74.222 -27.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -48.320 -73.365 -25.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -49.526 -72.174 -26.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -49.295 -73.022 -24.617 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.861 -76.380 -22.108 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.082 -73.484 -43.271 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.383 -74.102 -42.040 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.147 -75.607 -42.190 1.00 0.00 C HETATM 124 N2 A2G A 10 -56.495 -76.296 -40.953 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.677 -75.851 -42.534 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.487 -77.221 -42.857 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.281 -74.986 -43.732 1.00 0.00 C HETATM 128 O4 A2G A 10 -54.943 -75.459 -44.897 1.00 0.00 O HETATM 129 C5 A2G A 10 -54.688 -73.535 -43.468 1.00 0.00 C HETATM 130 C6 A2G A 10 -54.331 -72.671 -44.680 1.00 0.00 C HETATM 131 O6 A2G A 10 -53.152 -73.173 -45.289 1.00 0.00 O HETATM 132 C7 A2G A 10 -57.370 -77.295 -40.946 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.934 -77.699 -41.963 1.00 0.00 O HETATM 134 C8 A2G A 10 -57.608 -77.973 -39.600 1.00 0.00 C HETATM 0 HO4 A2G A 10 -55.777 -74.960 -45.025 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.648 -77.357 -43.814 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -56.059 -76.006 -40.078 1.00 0.00 H new HETATM 0 H8B A2G A 10 -56.671 -78.392 -39.233 1.00 0.00 H new HETATM 0 H8A A2G A 10 -57.983 -77.241 -38.885 1.00 0.00 H new HETATM 0 H8 A2G A 10 -58.340 -78.771 -39.719 1.00 0.00 H new HETATM 0 H6 A2G A 10 -54.181 -71.637 -44.371 1.00 0.00 H new HETATM 0 H5 A2G A 10 -54.164 -73.164 -42.587 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.202 -75.041 -43.880 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.057 -75.590 -41.677 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.777 -75.996 -42.990 1.00 0.00 H new HETATM 0 H15 A2G A 10 -52.925 -72.621 -46.066 1.00 0.00 H new HETATM 0 H14 A2G A 10 -55.152 -72.674 -45.396 1.00 0.00 H new