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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 60:sc= 0.437 USER MOD Single : A 8 LYS NZ :NH3+ 144:sc= -0.266 (180deg=-1.37!) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0786 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.104 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0612 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.674 -69.472 -42.829 1.00 0.00 C HETATM 2 O ACE A 1 -53.874 -69.683 -42.659 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.191 -68.191 -43.503 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.547 -67.640 -42.818 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.631 -68.443 -44.404 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.049 -67.574 -43.770 1.00 0.00 H new ATOM 7 N PRO A 2 -51.759 -70.321 -42.446 1.00 0.00 N ATOM 8 CA PRO A 2 -52.079 -71.610 -41.777 1.00 0.00 C ATOM 9 C PRO A 2 -53.140 -71.443 -40.692 1.00 0.00 C ATOM 10 O PRO A 2 -53.273 -70.372 -40.101 1.00 0.00 O ATOM 11 CB PRO A 2 -50.744 -72.068 -41.168 1.00 0.00 C ATOM 12 CG PRO A 2 -49.723 -71.023 -41.511 1.00 0.00 C ATOM 13 CD PRO A 2 -50.317 -70.144 -42.609 1.00 0.00 C ATOM 0 HA PRO A 2 -52.494 -72.334 -42.478 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.832 -72.181 -40.087 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.451 -73.039 -41.567 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.476 -70.426 -40.633 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.798 -71.488 -41.851 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.025 -69.101 -42.490 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.984 -70.457 -43.598 1.00 0.00 H new ATOM 21 N THR A 3 -53.891 -72.510 -40.437 1.00 0.00 N ATOM 22 CA THR A 3 -54.937 -72.470 -39.422 1.00 0.00 C ATOM 23 C THR A 3 -54.418 -73.020 -38.097 1.00 0.00 C ATOM 24 O THR A 3 -53.519 -73.859 -38.072 1.00 0.00 O ATOM 25 CB THR A 3 -56.143 -73.293 -39.881 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.726 -74.625 -40.090 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.682 -72.732 -41.198 1.00 0.00 C ATOM 0 H THR A 3 -53.796 -73.406 -40.915 1.00 0.00 H new ATOM 0 HA THR A 3 -55.239 -71.433 -39.279 1.00 0.00 H new ATOM 0 HB THR A 3 -56.925 -73.251 -39.123 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.540 -73.321 -41.520 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.987 -71.695 -41.054 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.903 -72.779 -41.959 1.00 0.00 H new ATOM 34 N THR A 4 -54.993 -72.540 -36.998 1.00 0.00 N ATOM 35 CA THR A 4 -54.580 -72.990 -35.674 1.00 0.00 C ATOM 36 C THR A 4 -55.423 -74.180 -35.226 1.00 0.00 C ATOM 37 O THR A 4 -56.640 -74.197 -35.412 1.00 0.00 O ATOM 38 CB THR A 4 -54.727 -71.850 -34.665 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.710 -72.381 -33.348 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.049 -71.120 -34.905 1.00 0.00 C ATOM 0 H THR A 4 -55.740 -71.845 -36.998 1.00 0.00 H new ATOM 0 HA THR A 4 -53.535 -73.297 -35.725 1.00 0.00 H new ATOM 0 HB THR A 4 -53.901 -71.149 -34.786 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.803 -71.652 -32.700 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.152 -70.308 -34.185 1.00 0.00 H new ATOM 0 HG22 THR A 4 -56.061 -70.713 -35.916 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.877 -71.818 -34.785 1.00 0.00 H new ATOM 48 N THR A 5 -54.768 -75.174 -34.636 1.00 0.00 N ATOM 49 CA THR A 5 -55.467 -76.365 -34.166 1.00 0.00 C ATOM 50 C THR A 5 -56.143 -76.094 -32.825 1.00 0.00 C ATOM 51 O THR A 5 -55.712 -75.228 -32.064 1.00 0.00 O ATOM 52 CB THR A 5 -54.482 -77.526 -34.018 1.00 0.00 C ATOM 53 OG1 THR A 5 -54.931 -78.627 -34.796 1.00 0.00 O ATOM 54 CG2 THR A 5 -54.394 -77.939 -32.547 1.00 0.00 C ATOM 0 H THR A 5 -53.761 -75.180 -34.472 1.00 0.00 H new ATOM 0 HA THR A 5 -56.230 -76.629 -34.899 1.00 0.00 H new ATOM 0 HB THR A 5 -53.497 -77.214 -34.364 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.992 -78.359 -35.737 1.00 0.00 H new ATOM 0 HG21 THR A 5 -53.692 -78.766 -32.443 1.00 0.00 H new ATOM 0 HG22 THR A 5 -54.049 -77.093 -31.952 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.378 -78.252 -32.197 1.00 0.00 H new ATOM 62 N PRO A 6 -57.188 -76.819 -32.532 1.00 0.00 N ATOM 63 CA PRO A 6 -57.953 -76.663 -31.265 1.00 0.00 C ATOM 64 C PRO A 6 -57.033 -76.537 -30.054 1.00 0.00 C ATOM 65 O PRO A 6 -56.256 -77.444 -29.755 1.00 0.00 O ATOM 66 CB PRO A 6 -58.806 -77.938 -31.172 1.00 0.00 C ATOM 67 CG PRO A 6 -58.491 -78.766 -32.383 1.00 0.00 C ATOM 68 CD PRO A 6 -57.756 -77.868 -33.376 1.00 0.00 C ATOM 0 HA PRO A 6 -58.553 -75.753 -31.268 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.579 -78.488 -30.259 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.867 -77.691 -31.139 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.874 -79.623 -32.112 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.406 -79.160 -32.827 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.981 -78.414 -33.914 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.434 -77.458 -34.124 1.00 0.00 H new ATOM 76 N LEU A 7 -57.126 -75.408 -29.360 1.00 0.00 N ATOM 77 CA LEU A 7 -56.297 -75.174 -28.183 1.00 0.00 C ATOM 78 C LEU A 7 -56.823 -75.968 -26.992 1.00 0.00 C ATOM 79 O LEU A 7 -57.755 -76.761 -27.125 1.00 0.00 O ATOM 80 CB LEU A 7 -56.285 -73.683 -27.840 1.00 0.00 C ATOM 81 CG LEU A 7 -55.883 -72.878 -29.077 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.068 -72.030 -29.541 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.707 -71.962 -28.726 1.00 0.00 C ATOM 0 H LEU A 7 -57.763 -74.645 -29.590 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.282 -75.503 -28.405 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.270 -73.371 -27.494 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.586 -73.492 -27.026 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.590 -73.559 -29.876 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -56.782 -71.456 -30.422 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.907 -72.681 -29.788 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.361 -71.347 -28.743 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -54.418 -71.387 -29.606 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -55.002 -71.281 -27.928 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.862 -72.565 -28.394 1.00 0.00 H new ATOM 95 N LYS A 8 -56.219 -75.750 -25.828 1.00 0.00 N ATOM 96 CA LYS A 8 -56.635 -76.452 -24.619 1.00 0.00 C ATOM 97 C LYS A 8 -57.827 -75.750 -23.976 1.00 0.00 C ATOM 98 O LYS A 8 -58.884 -75.628 -24.596 1.00 0.00 O ATOM 99 CB LYS A 8 -55.476 -76.507 -23.622 1.00 0.00 C ATOM 100 CG LYS A 8 -54.248 -77.117 -24.301 1.00 0.00 C ATOM 101 CD LYS A 8 -53.262 -77.600 -23.236 1.00 0.00 C ATOM 102 CE LYS A 8 -53.558 -79.059 -22.888 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.375 -79.906 -24.102 1.00 0.00 N ATOM 0 H LYS A 8 -55.446 -75.098 -25.697 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.928 -77.466 -24.893 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.245 -75.505 -23.261 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.758 -77.102 -22.753 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.548 -77.949 -24.938 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.771 -76.378 -24.945 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.240 -77.503 -23.601 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.342 -76.979 -22.344 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.894 -79.396 -22.092 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.577 -79.155 -22.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -52.976 -80.826 -23.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.295 -80.052 -24.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -52.727 -79.431 -24.762 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.720 -75.280 -22.764 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.677 -75.523 -39.176 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.274 -75.430 -39.070 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.691 -76.837 -39.206 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.241 -76.796 -39.052 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.058 -77.402 -40.580 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.683 -78.770 -40.645 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.567 -77.276 -40.796 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.246 -78.162 -39.917 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.005 -75.839 -40.510 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.521 -75.716 -40.685 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.982 -76.749 -41.543 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.637 -77.449 -38.064 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.247 -78.118 -37.230 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.122 -77.292 -37.982 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.451 -77.698 -39.078 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.461 -79.332 -40.448 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.681 -76.257 -39.713 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.668 -77.655 -38.904 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.872 -76.240 -37.844 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.742 -77.869 -37.139 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.772 -74.741 -41.104 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.502 -75.161 -41.199 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.809 -77.531 -41.828 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.532 -76.844 -41.355 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.104 -77.478 -38.427 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.953 -76.673 -41.655 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.017 -75.784 -39.717 1.00 0.00 H new