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= -0.693 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0814 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.101 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.018 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.566 -70.857 -43.238 1.00 0.00 C HETATM 2 O ACE A 1 -52.772 -70.609 -43.224 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.572 -69.879 -43.856 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.857 -69.560 -43.098 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.041 -70.367 -44.673 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.107 -69.010 -44.239 1.00 0.00 H new ATOM 7 N PRO A 2 -51.078 -71.954 -42.728 1.00 0.00 N ATOM 8 CA PRO A 2 -51.922 -73.002 -42.092 1.00 0.00 C ATOM 9 C PRO A 2 -52.979 -72.401 -41.166 1.00 0.00 C ATOM 10 O PRO A 2 -52.912 -71.222 -40.819 1.00 0.00 O ATOM 11 CB PRO A 2 -50.925 -73.854 -41.289 1.00 0.00 C ATOM 12 CG PRO A 2 -49.567 -73.251 -41.498 1.00 0.00 C ATOM 13 CD PRO A 2 -49.664 -72.318 -42.701 1.00 0.00 C ATOM 0 HA PRO A 2 -52.476 -73.577 -42.834 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.186 -73.859 -40.231 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.943 -74.890 -41.627 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.250 -72.702 -40.611 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.824 -74.029 -41.674 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.025 -71.443 -42.584 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.359 -72.815 -43.622 1.00 0.00 H new ATOM 21 N THR A 3 -53.947 -73.220 -40.760 1.00 0.00 N ATOM 22 CA THR A 3 -55.000 -72.749 -39.866 1.00 0.00 C ATOM 23 C THR A 3 -54.688 -73.076 -38.408 1.00 0.00 C ATOM 24 O THR A 3 -54.391 -74.223 -38.076 1.00 0.00 O ATOM 25 CB THR A 3 -56.339 -73.373 -40.269 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.217 -74.781 -40.199 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.667 -72.963 -41.708 1.00 0.00 C ATOM 0 H THR A 3 -54.024 -74.200 -41.032 1.00 0.00 H new ATOM 0 HA THR A 3 -55.059 -71.664 -39.957 1.00 0.00 H new ATOM 0 HB THR A 3 -57.132 -73.033 -39.603 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.619 -73.403 -42.004 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.734 -71.877 -41.771 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.881 -73.317 -42.375 1.00 0.00 H new ATOM 34 N THR A 4 -54.765 -72.074 -37.535 1.00 0.00 N ATOM 35 CA THR A 4 -54.488 -72.302 -36.119 1.00 0.00 C ATOM 36 C THR A 4 -55.761 -72.650 -35.351 1.00 0.00 C ATOM 37 O THR A 4 -56.863 -72.283 -35.756 1.00 0.00 O ATOM 38 CB THR A 4 -53.847 -71.055 -35.505 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.718 -69.945 -35.673 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.514 -70.771 -36.201 1.00 0.00 C ATOM 0 H THR A 4 -55.012 -71.114 -37.776 1.00 0.00 H new ATOM 0 HA THR A 4 -53.802 -73.145 -36.045 1.00 0.00 H new ATOM 0 HB THR A 4 -53.672 -71.221 -34.442 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.310 -69.146 -35.279 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.057 -69.883 -35.764 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.847 -71.623 -36.071 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.687 -70.604 -37.264 1.00 0.00 H new ATOM 48 N THR A 5 -55.595 -73.351 -34.232 1.00 0.00 N ATOM 49 CA THR A 5 -56.731 -73.740 -33.403 1.00 0.00 C ATOM 50 C THR A 5 -56.274 -74.077 -31.986 1.00 0.00 C ATOM 51 O THR A 5 -55.103 -74.387 -31.765 1.00 0.00 O ATOM 52 CB THR A 5 -57.438 -74.944 -34.027 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.833 -75.841 -32.998 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.483 -75.655 -34.987 1.00 0.00 C ATOM 0 H THR A 5 -54.689 -73.660 -33.880 1.00 0.00 H new ATOM 0 HA THR A 5 -57.426 -72.902 -33.349 1.00 0.00 H new ATOM 0 HB THR A 5 -58.318 -74.608 -34.576 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.288 -76.613 -33.394 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.987 -76.513 -35.432 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.178 -74.965 -35.774 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.603 -75.994 -34.440 1.00 0.00 H new ATOM 62 N PRO A 6 -57.164 -74.025 -31.028 1.00 0.00 N ATOM 63 CA PRO A 6 -56.834 -74.332 -29.612 1.00 0.00 C ATOM 64 C PRO A 6 -55.915 -75.544 -29.504 1.00 0.00 C ATOM 65 O PRO A 6 -56.091 -76.538 -30.208 1.00 0.00 O ATOM 66 CB PRO A 6 -58.197 -74.607 -28.954 1.00 0.00 C ATOM 67 CG PRO A 6 -59.235 -74.442 -30.026 1.00 0.00 C ATOM 68 CD PRO A 6 -58.577 -73.680 -31.174 1.00 0.00 C ATOM 0 HA PRO A 6 -56.296 -73.516 -29.129 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.229 -75.613 -28.536 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.376 -73.914 -28.132 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.596 -75.413 -30.365 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.098 -73.896 -29.646 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.970 -73.990 -32.142 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.741 -72.606 -31.092 1.00 0.00 H new ATOM 76 N LEU A 7 -54.936 -75.447 -28.611 1.00 0.00 N ATOM 77 CA LEU A 7 -53.990 -76.533 -28.404 1.00 0.00 C ATOM 78 C LEU A 7 -54.635 -77.657 -27.599 1.00 0.00 C ATOM 79 O LEU A 7 -54.404 -78.836 -27.866 1.00 0.00 O ATOM 80 CB LEU A 7 -52.756 -76.011 -27.664 1.00 0.00 C ATOM 81 CG LEU A 7 -51.779 -75.399 -28.670 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.501 -74.341 -29.507 1.00 0.00 C ATOM 83 CD2 LEU A 7 -50.617 -74.746 -27.919 1.00 0.00 C ATOM 0 H LEU A 7 -54.779 -74.630 -28.022 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.692 -76.925 -29.376 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.050 -75.265 -26.926 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.274 -76.824 -27.121 1.00 0.00 H new ATOM 0 HG LEU A 7 -51.397 -76.182 -29.325 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.804 -73.906 -30.223 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.330 -74.804 -30.043 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.884 -73.558 -28.852 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -49.920 -74.310 -28.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.001 -73.964 -27.264 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -50.101 -75.498 -27.323 1.00 0.00 H new ATOM 95 N LYS A 8 -55.444 -77.282 -26.614 1.00 0.00 N ATOM 96 CA LYS A 8 -56.119 -78.265 -25.773 1.00 0.00 C ATOM 97 C LYS A 8 -57.395 -78.760 -26.447 1.00 0.00 C ATOM 98 O LYS A 8 -58.259 -77.960 -26.807 1.00 0.00 O ATOM 99 CB LYS A 8 -56.463 -77.648 -24.416 1.00 0.00 C ATOM 100 CG LYS A 8 -57.431 -78.567 -23.666 1.00 0.00 C ATOM 101 CD LYS A 8 -57.344 -78.285 -22.165 1.00 0.00 C ATOM 102 CE LYS A 8 -57.598 -76.798 -21.909 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.833 -76.578 -20.454 1.00 0.00 N ATOM 0 H LYS A 8 -55.648 -76.311 -26.379 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.447 -79.110 -25.626 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.555 -77.503 -23.830 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.913 -76.665 -24.555 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.450 -78.405 -24.019 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -57.187 -79.610 -23.865 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -58.077 -78.888 -21.628 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.361 -78.567 -21.788 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.744 -76.209 -22.244 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -58.461 -76.461 -22.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.006 -75.567 -20.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -58.661 -77.129 -20.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.997 -76.884 -19.917 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.567 -80.040 -26.637 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -58.336 -75.209 -39.287 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.943 -75.266 -39.084 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.569 -76.732 -38.881 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.159 -76.854 -38.533 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.868 -77.485 -40.174 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.653 -78.876 -39.979 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.326 -77.242 -40.571 1.00 0.00 C HETATM 128 O4 A2G A 10 -59.184 -77.899 -39.649 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.621 -75.737 -40.561 1.00 0.00 C HETATM 130 C6 A2G A 10 -60.102 -75.502 -40.868 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.577 -76.528 -41.726 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.779 -77.484 -37.426 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.577 -77.995 -36.640 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.293 -77.421 -37.093 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.472 -77.264 -38.960 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.476 -79.291 -39.645 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.453 -76.450 -39.148 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.719 -77.867 -37.905 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.993 -76.381 -36.965 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.103 -77.969 -36.170 1.00 0.00 H new HETATM 0 H6 A2G A 10 -60.237 -74.528 -41.339 1.00 0.00 H new HETATM 0 H5 A2G A 10 -58.003 -75.248 -41.314 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.497 -77.636 -41.573 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.208 -77.129 -40.965 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.151 -77.155 -38.062 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.526 -76.378 -41.921 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.679 -75.491 -39.943 1.00 0.00 H new