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 18:sc= 0.39 USER MOD Single : A 5 THR OG1 : rot 98:sc= -0.384 USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.0415 (180deg=-0.81) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0668 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.101 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0389 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.352 -73.093 -43.394 1.00 0.00 C HETATM 2 O ACE A 1 -53.860 -73.520 -42.357 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.814 -73.594 -44.758 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.193 -72.757 -45.344 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.975 -74.052 -45.281 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.605 -74.332 -44.626 1.00 0.00 H new ATOM 7 N PRO A 2 -52.401 -72.198 -43.383 1.00 0.00 N ATOM 8 CA PRO A 2 -51.848 -71.618 -42.129 1.00 0.00 C ATOM 9 C PRO A 2 -52.949 -71.240 -41.141 1.00 0.00 C ATOM 10 O PRO A 2 -53.541 -70.166 -41.237 1.00 0.00 O ATOM 11 CB PRO A 2 -51.077 -70.371 -42.590 1.00 0.00 C ATOM 12 CG PRO A 2 -51.226 -70.291 -44.082 1.00 0.00 C ATOM 13 CD PRO A 2 -51.748 -71.641 -44.566 1.00 0.00 C ATOM 0 HA PRO A 2 -51.217 -72.332 -41.600 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.474 -69.474 -42.114 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.026 -70.442 -42.310 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.916 -69.493 -44.356 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.269 -70.060 -44.551 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.447 -71.527 -45.394 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.939 -72.282 -44.917 1.00 0.00 H new ATOM 21 N THR A 3 -53.216 -72.131 -40.191 1.00 0.00 N ATOM 22 CA THR A 3 -54.246 -71.880 -39.190 1.00 0.00 C ATOM 23 C THR A 3 -53.829 -72.450 -37.838 1.00 0.00 C ATOM 24 O THR A 3 -53.032 -73.385 -37.766 1.00 0.00 O ATOM 25 CB THR A 3 -55.567 -72.515 -39.629 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.328 -73.864 -39.969 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.110 -71.784 -40.858 1.00 0.00 C ATOM 0 H THR A 3 -52.737 -73.026 -40.094 1.00 0.00 H new ATOM 0 HA THR A 3 -54.377 -70.802 -39.092 1.00 0.00 H new ATOM 0 HB THR A 3 -56.292 -72.448 -38.818 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.051 -72.240 -41.167 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.278 -70.735 -40.613 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.388 -71.855 -41.672 1.00 0.00 H new ATOM 34 N THR A 4 -54.375 -71.881 -36.768 1.00 0.00 N ATOM 35 CA THR A 4 -54.053 -72.341 -35.422 1.00 0.00 C ATOM 36 C THR A 4 -55.037 -73.417 -34.974 1.00 0.00 C ATOM 37 O THR A 4 -56.252 -73.223 -35.031 1.00 0.00 O ATOM 38 CB THR A 4 -54.097 -71.166 -34.443 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.434 -70.699 -34.327 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.203 -70.038 -34.957 1.00 0.00 C ATOM 0 H THR A 4 -55.038 -71.106 -36.806 1.00 0.00 H new ATOM 0 HA THR A 4 -53.049 -72.765 -35.434 1.00 0.00 H new ATOM 0 HB THR A 4 -53.740 -71.492 -33.466 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.050 -71.386 -34.657 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.235 -69.201 -34.259 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.178 -70.398 -35.045 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.558 -69.709 -35.934 1.00 0.00 H new ATOM 48 N THR A 5 -54.506 -74.551 -34.529 1.00 0.00 N ATOM 49 CA THR A 5 -55.348 -75.650 -34.072 1.00 0.00 C ATOM 50 C THR A 5 -55.842 -75.395 -32.652 1.00 0.00 C ATOM 51 O THR A 5 -55.204 -74.678 -31.881 1.00 0.00 O ATOM 52 CB THR A 5 -54.560 -76.962 -34.112 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.257 -77.906 -34.915 1.00 0.00 O ATOM 54 CG2 THR A 5 -54.406 -77.510 -32.693 1.00 0.00 C ATOM 0 H THR A 5 -53.504 -74.732 -34.475 1.00 0.00 H new ATOM 0 HA THR A 5 -56.210 -75.722 -34.736 1.00 0.00 H new ATOM 0 HB THR A 5 -53.573 -76.781 -34.537 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.877 -77.911 -35.818 1.00 0.00 H new ATOM 0 HG21 THR A 5 -53.845 -78.444 -32.723 1.00 0.00 H new ATOM 0 HG22 THR A 5 -53.872 -76.785 -32.079 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.391 -77.692 -32.264 1.00 0.00 H new ATOM 62 N PRO A 6 -56.961 -75.967 -32.302 1.00 0.00 N ATOM 63 CA PRO A 6 -57.568 -75.802 -30.954 1.00 0.00 C ATOM 64 C PRO A 6 -56.532 -75.932 -29.841 1.00 0.00 C ATOM 65 O PRO A 6 -55.387 -76.313 -30.086 1.00 0.00 O ATOM 66 CB PRO A 6 -58.610 -76.928 -30.862 1.00 0.00 C ATOM 67 CG PRO A 6 -58.550 -77.687 -32.156 1.00 0.00 C ATOM 68 CD PRO A 6 -57.772 -76.834 -33.154 1.00 0.00 C ATOM 0 HA PRO A 6 -58.004 -74.811 -30.829 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.395 -77.585 -30.019 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.607 -76.519 -30.701 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.061 -78.651 -32.013 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.554 -77.891 -32.527 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.152 -77.447 -33.809 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.439 -76.257 -33.795 1.00 0.00 H new ATOM 76 N LEU A 7 -56.941 -75.612 -28.618 1.00 0.00 N ATOM 77 CA LEU A 7 -56.039 -75.697 -27.474 1.00 0.00 C ATOM 78 C LEU A 7 -56.826 -75.670 -26.168 1.00 0.00 C ATOM 79 O LEU A 7 -57.758 -74.881 -26.009 1.00 0.00 O ATOM 80 CB LEU A 7 -55.052 -74.529 -27.501 1.00 0.00 C ATOM 81 CG LEU A 7 -53.881 -74.830 -26.564 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.764 -75.522 -27.346 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.352 -73.520 -25.974 1.00 0.00 C ATOM 0 H LEU A 7 -57.884 -75.294 -28.394 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.491 -76.638 -27.535 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.688 -74.370 -28.516 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.551 -73.610 -27.193 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.219 -75.483 -25.760 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.930 -75.736 -26.677 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.139 -76.454 -27.768 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.425 -74.870 -28.151 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.517 -73.733 -25.306 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.015 -72.868 -26.780 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.147 -73.025 -25.416 1.00 0.00 H new ATOM 95 N LYS A 8 -56.445 -76.538 -25.236 1.00 0.00 N ATOM 96 CA LYS A 8 -57.124 -76.604 -23.946 1.00 0.00 C ATOM 97 C LYS A 8 -56.205 -77.208 -22.889 1.00 0.00 C ATOM 98 O LYS A 8 -55.015 -77.402 -23.136 1.00 0.00 O ATOM 99 CB LYS A 8 -58.392 -77.450 -24.066 1.00 0.00 C ATOM 100 CG LYS A 8 -58.143 -78.611 -25.030 1.00 0.00 C ATOM 101 CD LYS A 8 -59.262 -79.644 -24.886 1.00 0.00 C ATOM 102 CE LYS A 8 -59.336 -80.497 -26.154 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.958 -80.778 -26.645 1.00 0.00 N ATOM 0 H LYS A 8 -55.677 -77.200 -25.348 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.391 -75.591 -23.644 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -58.681 -77.832 -23.087 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -59.218 -76.836 -24.425 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.103 -78.244 -26.055 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -57.178 -79.072 -24.819 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -59.077 -80.278 -24.019 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -60.215 -79.142 -24.716 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -59.857 -81.432 -25.946 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -59.908 -79.977 -26.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -57.973 -81.615 -27.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.607 -79.959 -27.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.330 -80.956 -25.835 1.00 0.00 H new HETATM 117 N NH2 A 9 -56.689 -77.517 -21.716 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.295 -74.618 -38.965 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.887 -74.682 -38.967 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.475 -76.129 -39.247 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.022 -76.254 -39.207 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.001 -76.543 -40.623 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.786 -77.934 -40.813 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.499 -76.242 -40.707 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.207 -77.117 -39.841 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.752 -74.793 -40.287 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.253 -74.498 -40.330 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.839 -75.184 -41.427 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.429 -77.134 -38.407 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.054 -77.888 -37.661 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.909 -77.207 -38.496 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.256 -76.722 -38.945 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.590 -78.428 -40.549 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.451 -75.655 -39.804 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.617 -77.478 -39.510 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.483 -76.236 -38.243 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.539 -77.958 -37.798 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.421 -73.425 -40.426 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.227 -74.120 -40.965 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.842 -76.389 -41.731 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.474 -75.985 -41.397 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.899 -76.782 -38.484 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.801 -74.997 -41.454 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.723 -74.812 -39.398 1.00 0.00 H new