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= 0.0401 USER MOD Single : A 5 THR OG1 : rot 138:sc= 0.823 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0751 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.101 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.075 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.859 -71.301 -43.630 1.00 0.00 C HETATM 2 O ACE A 1 -53.076 -71.491 -43.648 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.199 -70.351 -44.625 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.697 -69.549 -44.084 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.469 -70.898 -45.222 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.959 -69.926 -45.281 1.00 0.00 H new ATOM 7 N PRO A 2 -51.078 -71.896 -42.771 1.00 0.00 N ATOM 8 CA PRO A 2 -51.578 -72.848 -41.744 1.00 0.00 C ATOM 9 C PRO A 2 -52.837 -72.334 -41.052 1.00 0.00 C ATOM 10 O PRO A 2 -53.071 -71.127 -40.985 1.00 0.00 O ATOM 11 CB PRO A 2 -50.420 -72.976 -40.743 1.00 0.00 C ATOM 12 CG PRO A 2 -49.313 -72.091 -41.236 1.00 0.00 C ATOM 13 CD PRO A 2 -49.629 -71.724 -42.684 1.00 0.00 C ATOM 0 HA PRO A 2 -51.861 -73.803 -42.187 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.738 -72.675 -39.745 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.084 -74.011 -40.672 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.236 -71.194 -40.621 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.354 -72.605 -41.171 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.332 -70.701 -42.913 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.105 -72.373 -43.386 1.00 0.00 H new ATOM 21 N THR A 3 -53.644 -73.257 -40.540 1.00 0.00 N ATOM 22 CA THR A 3 -54.877 -72.886 -39.856 1.00 0.00 C ATOM 23 C THR A 3 -54.655 -72.822 -38.349 1.00 0.00 C ATOM 24 O THR A 3 -54.049 -73.719 -37.763 1.00 0.00 O ATOM 25 CB THR A 3 -55.977 -73.904 -40.169 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.553 -75.175 -39.724 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.214 -73.963 -41.678 1.00 0.00 C ATOM 0 H THR A 3 -53.468 -74.261 -40.585 1.00 0.00 H new ATOM 0 HA THR A 3 -55.183 -71.901 -40.209 1.00 0.00 H new ATOM 0 HB THR A 3 -56.900 -73.611 -39.669 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.998 -74.689 -41.895 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.520 -72.980 -42.037 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.294 -74.262 -42.179 1.00 0.00 H new ATOM 34 N THR A 4 -55.150 -71.756 -37.727 1.00 0.00 N ATOM 35 CA THR A 4 -54.999 -71.586 -36.286 1.00 0.00 C ATOM 36 C THR A 4 -56.190 -72.190 -35.547 1.00 0.00 C ATOM 37 O THR A 4 -57.303 -72.231 -36.074 1.00 0.00 O ATOM 38 CB THR A 4 -54.885 -70.098 -35.946 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.823 -69.364 -36.720 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.470 -69.609 -36.254 1.00 0.00 C ATOM 0 H THR A 4 -55.655 -71.003 -38.194 1.00 0.00 H new ATOM 0 HA THR A 4 -54.092 -72.101 -35.971 1.00 0.00 H new ATOM 0 HB THR A 4 -55.094 -69.950 -34.887 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.752 -68.411 -36.502 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.390 -68.549 -36.011 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.752 -70.173 -35.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.257 -69.756 -37.313 1.00 0.00 H new ATOM 48 N THR A 5 -55.948 -72.657 -34.327 1.00 0.00 N ATOM 49 CA THR A 5 -57.007 -73.259 -33.526 1.00 0.00 C ATOM 50 C THR A 5 -56.633 -73.247 -32.048 1.00 0.00 C ATOM 51 O THR A 5 -55.479 -73.015 -31.689 1.00 0.00 O ATOM 52 CB THR A 5 -57.253 -74.699 -33.981 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.188 -75.115 -34.825 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.575 -74.775 -34.747 1.00 0.00 C ATOM 0 H THR A 5 -55.035 -72.631 -33.874 1.00 0.00 H new ATOM 0 HA THR A 5 -57.917 -72.675 -33.664 1.00 0.00 H new ATOM 0 HB THR A 5 -57.303 -75.353 -33.110 1.00 0.00 H new ATOM 0 HG1 THR A 5 -55.930 -76.033 -34.598 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.749 -75.801 -35.071 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.390 -74.456 -34.098 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.528 -74.122 -35.619 1.00 0.00 H new ATOM 62 N PRO A 6 -57.589 -73.491 -31.192 1.00 0.00 N ATOM 63 CA PRO A 6 -57.372 -73.523 -29.722 1.00 0.00 C ATOM 64 C PRO A 6 -56.666 -74.801 -29.276 1.00 0.00 C ATOM 65 O PRO A 6 -57.102 -75.907 -29.596 1.00 0.00 O ATOM 66 CB PRO A 6 -58.785 -73.444 -29.123 1.00 0.00 C ATOM 67 CG PRO A 6 -59.745 -73.366 -30.274 1.00 0.00 C ATOM 68 CD PRO A 6 -58.984 -73.764 -31.536 1.00 0.00 C ATOM 0 HA PRO A 6 -56.728 -72.707 -29.394 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.992 -74.319 -28.507 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.883 -72.570 -28.479 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.593 -74.032 -30.112 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.146 -72.357 -30.371 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.138 -74.814 -31.784 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.306 -73.182 -32.400 1.00 0.00 H new ATOM 76 N LEU A 7 -55.574 -74.640 -28.535 1.00 0.00 N ATOM 77 CA LEU A 7 -54.815 -75.788 -28.051 1.00 0.00 C ATOM 78 C LEU A 7 -55.534 -76.448 -26.878 1.00 0.00 C ATOM 79 O LEU A 7 -56.302 -75.803 -26.165 1.00 0.00 O ATOM 80 CB LEU A 7 -53.419 -75.344 -27.611 1.00 0.00 C ATOM 81 CG LEU A 7 -53.541 -74.317 -26.484 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.083 -74.948 -25.168 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.660 -73.106 -26.801 1.00 0.00 C ATOM 0 H LEU A 7 -55.197 -73.733 -28.258 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.727 -76.510 -28.863 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.842 -76.205 -27.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.881 -74.912 -28.454 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.579 -73.999 -26.393 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.170 -74.217 -24.364 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.708 -75.812 -24.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.044 -75.266 -25.259 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.746 -72.373 -25.999 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.622 -73.425 -26.891 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -52.984 -72.656 -27.739 1.00 0.00 H new ATOM 95 N LYS A 8 -55.279 -77.738 -26.686 1.00 0.00 N ATOM 96 CA LYS A 8 -55.906 -78.476 -25.595 1.00 0.00 C ATOM 97 C LYS A 8 -55.071 -79.697 -25.225 1.00 0.00 C ATOM 98 O LYS A 8 -55.030 -80.090 -24.058 1.00 0.00 O ATOM 99 CB LYS A 8 -57.311 -78.922 -26.008 1.00 0.00 C ATOM 100 CG LYS A 8 -57.233 -79.710 -27.317 1.00 0.00 C ATOM 101 CD LYS A 8 -58.629 -80.204 -27.701 1.00 0.00 C ATOM 102 CE LYS A 8 -58.877 -81.575 -27.072 1.00 0.00 C ATOM 103 NZ LYS A 8 -58.353 -82.638 -27.977 1.00 0.00 N ATOM 0 H LYS A 8 -54.648 -78.291 -27.266 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.973 -77.820 -24.727 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -57.753 -79.539 -25.226 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -57.958 -78.053 -26.132 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.828 -79.080 -28.109 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -56.555 -80.556 -27.204 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -59.383 -79.495 -27.361 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -58.718 -80.268 -28.785 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -58.387 -81.635 -26.100 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -59.944 -81.721 -26.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.521 -83.571 -27.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -58.840 -82.584 -28.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.332 -82.501 -28.119 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.401 -80.324 -26.151 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.672 -75.756 -38.937 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.321 -75.533 -38.598 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.751 -76.832 -38.025 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.367 -76.633 -37.612 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.831 -77.928 -39.089 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.479 -79.176 -38.511 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.257 -78.004 -39.637 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.126 -78.502 -38.630 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.717 -76.607 -40.061 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.158 -76.670 -40.572 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.456 -77.995 -40.986 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.010 -76.739 -36.336 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.805 -77.005 -35.436 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.547 -76.441 -36.021 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.531 -77.752 -38.147 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.269 -79.577 -38.092 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.661 -76.409 -38.314 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.908 -77.132 -36.571 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.312 -75.418 -36.315 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.374 -76.560 -34.951 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.290 -75.979 -41.405 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.066 -76.233 -40.851 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.279 -78.671 -40.499 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.142 -77.697 -39.901 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.332 -77.130 -37.153 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.379 -78.036 -41.312 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.847 -76.359 -39.787 1.00 0.00 H new