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 -69:sc= 1.13 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0753 USER MOD Single : A 10 A2G O4 : rot -171:sc= 0.434 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.262 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.765 -73.549 -42.759 1.00 0.00 C HETATM 2 O ACE A 1 -53.418 -73.909 -41.779 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.947 -74.227 -44.113 1.00 0.00 C HETATM 0 H1 ACE A 1 -53.272 -73.491 -44.848 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.000 -74.664 -44.431 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.699 -75.012 -44.029 1.00 0.00 H new ATOM 7 N PRO A 2 -51.893 -72.581 -42.693 1.00 0.00 N ATOM 8 CA PRO A 2 -51.609 -71.829 -41.441 1.00 0.00 C ATOM 9 C PRO A 2 -52.887 -71.446 -40.701 1.00 0.00 C ATOM 10 O PRO A 2 -53.489 -70.408 -40.979 1.00 0.00 O ATOM 11 CB PRO A 2 -50.853 -70.576 -41.909 1.00 0.00 C ATOM 12 CG PRO A 2 -50.742 -70.663 -43.403 1.00 0.00 C ATOM 13 CD PRO A 2 -51.081 -72.096 -43.806 1.00 0.00 C ATOM 0 HA PRO A 2 -51.035 -72.429 -40.734 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.385 -69.672 -41.614 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.865 -70.528 -41.451 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.424 -69.959 -43.880 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.735 -70.401 -43.728 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.630 -72.129 -44.747 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.183 -72.698 -43.940 1.00 0.00 H new ATOM 21 N THR A 3 -53.297 -72.290 -39.761 1.00 0.00 N ATOM 22 CA THR A 3 -54.506 -72.029 -38.987 1.00 0.00 C ATOM 23 C THR A 3 -54.331 -72.497 -37.546 1.00 0.00 C ATOM 24 O THR A 3 -53.850 -73.603 -37.296 1.00 0.00 O ATOM 25 CB THR A 3 -55.698 -72.750 -39.619 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.372 -74.116 -39.766 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.987 -72.161 -41.001 1.00 0.00 C ATOM 0 H THR A 3 -52.814 -73.155 -39.517 1.00 0.00 H new ATOM 0 HA THR A 3 -54.690 -70.955 -38.988 1.00 0.00 H new ATOM 0 HB THR A 3 -56.576 -72.631 -38.984 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.837 -72.678 -41.446 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.218 -71.100 -40.903 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.112 -72.284 -41.639 1.00 0.00 H new ATOM 34 N THR A 4 -54.726 -71.650 -36.601 1.00 0.00 N ATOM 35 CA THR A 4 -54.608 -71.989 -35.187 1.00 0.00 C ATOM 36 C THR A 4 -55.883 -72.661 -34.689 1.00 0.00 C ATOM 37 O THR A 4 -56.991 -72.223 -34.999 1.00 0.00 O ATOM 38 CB THR A 4 -54.343 -70.723 -34.368 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.396 -69.794 -34.582 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.014 -70.102 -34.801 1.00 0.00 C ATOM 0 H THR A 4 -55.128 -70.731 -36.786 1.00 0.00 H new ATOM 0 HA THR A 4 -53.775 -72.682 -35.066 1.00 0.00 H new ATOM 0 HB THR A 4 -54.293 -70.978 -33.309 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.229 -68.983 -34.057 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.826 -69.201 -34.217 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.207 -70.816 -34.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.060 -69.846 -35.859 1.00 0.00 H new ATOM 48 N THR A 5 -55.719 -73.729 -33.916 1.00 0.00 N ATOM 49 CA THR A 5 -56.864 -74.456 -33.379 1.00 0.00 C ATOM 50 C THR A 5 -56.451 -75.296 -32.176 1.00 0.00 C ATOM 51 O THR A 5 -56.470 -76.526 -32.226 1.00 0.00 O ATOM 52 CB THR A 5 -57.458 -75.364 -34.458 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.335 -76.304 -33.853 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.333 -76.105 -35.182 1.00 0.00 C ATOM 0 H THR A 5 -54.811 -74.109 -33.648 1.00 0.00 H new ATOM 0 HA THR A 5 -57.613 -73.731 -33.060 1.00 0.00 H new ATOM 0 HB THR A 5 -58.012 -74.760 -35.177 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.815 -76.942 -33.321 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.758 -76.751 -35.950 1.00 0.00 H new ATOM 0 HG22 THR A 5 -55.662 -75.383 -35.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.776 -76.710 -34.466 1.00 0.00 H new ATOM 62 N PRO A 6 -56.078 -74.652 -31.103 1.00 0.00 N ATOM 63 CA PRO A 6 -55.638 -75.336 -29.858 1.00 0.00 C ATOM 64 C PRO A 6 -56.555 -76.500 -29.490 1.00 0.00 C ATOM 65 O PRO A 6 -57.778 -76.389 -29.575 1.00 0.00 O ATOM 66 CB PRO A 6 -55.687 -74.242 -28.780 1.00 0.00 C ATOM 67 CG PRO A 6 -56.156 -72.985 -29.453 1.00 0.00 C ATOM 68 CD PRO A 6 -56.036 -73.198 -30.960 1.00 0.00 C ATOM 0 HA PRO A 6 -54.646 -75.774 -29.971 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -56.365 -74.524 -27.974 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.704 -74.096 -28.333 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.188 -72.765 -29.178 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -55.553 -72.133 -29.137 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.852 -72.718 -31.500 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.107 -72.783 -31.351 1.00 0.00 H new ATOM 76 N LEU A 7 -55.956 -77.614 -29.084 1.00 0.00 N ATOM 77 CA LEU A 7 -56.729 -78.792 -28.706 1.00 0.00 C ATOM 78 C LEU A 7 -57.352 -78.603 -27.327 1.00 0.00 C ATOM 79 O LEU A 7 -58.371 -79.216 -27.005 1.00 0.00 O ATOM 80 CB LEU A 7 -55.827 -80.027 -28.696 1.00 0.00 C ATOM 81 CG LEU A 7 -54.912 -80.000 -29.920 1.00 0.00 C ATOM 82 CD1 LEU A 7 -54.194 -81.346 -30.052 1.00 0.00 C ATOM 83 CD2 LEU A 7 -55.748 -79.746 -31.177 1.00 0.00 C ATOM 0 H LEU A 7 -54.945 -77.726 -29.008 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.526 -78.931 -29.436 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.231 -80.048 -27.784 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.433 -80.933 -28.702 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.176 -79.204 -29.804 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.542 -81.326 -30.925 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.598 -81.530 -29.158 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -54.930 -82.141 -30.167 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -55.096 -79.727 -32.050 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -56.484 -80.542 -31.291 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.260 -78.788 -31.086 1.00 0.00 H new ATOM 95 N LYS A 8 -56.733 -77.752 -26.514 1.00 0.00 N ATOM 96 CA LYS A 8 -57.237 -77.492 -25.170 1.00 0.00 C ATOM 97 C LYS A 8 -58.342 -76.440 -25.207 1.00 0.00 C ATOM 98 O LYS A 8 -58.360 -75.528 -24.381 1.00 0.00 O ATOM 99 CB LYS A 8 -56.098 -77.005 -24.271 1.00 0.00 C ATOM 100 CG LYS A 8 -55.314 -75.904 -24.989 1.00 0.00 C ATOM 101 CD LYS A 8 -54.648 -74.995 -23.955 1.00 0.00 C ATOM 102 CE LYS A 8 -53.807 -73.937 -24.672 1.00 0.00 C ATOM 103 NZ LYS A 8 -52.365 -74.166 -24.377 1.00 0.00 N ATOM 0 H LYS A 8 -55.889 -77.235 -26.760 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.646 -78.420 -24.769 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.499 -76.626 -23.331 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.436 -77.835 -24.023 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.560 -76.346 -25.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.982 -75.322 -25.624 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.406 -74.514 -23.336 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.019 -75.585 -23.288 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -53.982 -73.985 -25.747 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.102 -72.940 -24.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -51.793 -73.447 -24.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -52.206 -74.099 -23.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -52.089 -75.112 -24.709 1.00 0.00 H new HETATM 117 N NH2 A 9 -59.270 -76.515 -26.122 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.500 -74.866 -39.167 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.129 -74.859 -38.837 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.625 -76.303 -38.856 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.220 -76.350 -38.470 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.804 -76.879 -40.263 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.515 -78.269 -40.246 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.248 -76.663 -40.722 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.116 -77.481 -39.952 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.629 -75.194 -40.532 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.085 -74.980 -40.952 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.517 -76.080 -41.739 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.833 -76.962 -37.355 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.620 -77.518 -36.589 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.341 -76.919 -37.046 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.016 -77.458 -40.339 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.321 -78.768 -39.995 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.522 -75.906 -39.066 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.788 -77.394 -37.856 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.020 -75.882 -36.946 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.147 -77.450 -36.114 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.179 -74.054 -41.519 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.977 -74.567 -41.140 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.338 -76.928 -41.775 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.125 -76.376 -40.951 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.199 -76.897 -38.144 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.450 -75.944 -42.007 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.718 -74.879 -40.070 1.00 0.00 H new