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 115:sc= -0.169 USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.0605 (180deg=-0.582) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0706 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0749 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.032 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.525 -71.983 -42.905 1.00 0.00 C HETATM 2 O ACE A 1 -51.418 -72.669 -43.402 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.647 -71.092 -43.777 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.755 -70.054 -43.461 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.605 -71.396 -43.675 1.00 0.00 H new HETATM 0 H3 ACE A 1 -49.953 -71.188 -44.819 1.00 0.00 H new ATOM 7 N PRO A 2 -50.280 -71.980 -41.621 1.00 0.00 N ATOM 8 CA PRO A 2 -51.047 -72.794 -40.638 1.00 0.00 C ATOM 9 C PRO A 2 -52.410 -72.175 -40.301 1.00 0.00 C ATOM 10 O PRO A 2 -52.559 -70.955 -40.272 1.00 0.00 O ATOM 11 CB PRO A 2 -50.146 -72.823 -39.387 1.00 0.00 C ATOM 12 CG PRO A 2 -48.914 -72.033 -39.721 1.00 0.00 C ATOM 13 CD PRO A 2 -49.234 -71.203 -40.961 1.00 0.00 C ATOM 0 HA PRO A 2 -51.272 -73.785 -41.033 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.662 -72.391 -38.529 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.888 -73.848 -39.120 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -48.633 -71.388 -38.888 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.070 -72.697 -39.909 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.580 -70.203 -40.698 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.360 -71.080 -41.600 1.00 0.00 H new ATOM 21 N THR A 3 -53.393 -73.037 -40.034 1.00 0.00 N ATOM 22 CA THR A 3 -54.738 -72.582 -39.688 1.00 0.00 C ATOM 23 C THR A 3 -54.922 -72.540 -38.174 1.00 0.00 C ATOM 24 O THR A 3 -54.314 -73.325 -37.446 1.00 0.00 O ATOM 25 CB THR A 3 -55.808 -73.500 -40.290 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.563 -74.832 -39.892 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.751 -73.409 -41.821 1.00 0.00 C ATOM 0 H THR A 3 -53.282 -74.051 -40.051 1.00 0.00 H new ATOM 0 HA THR A 3 -54.854 -71.580 -40.100 1.00 0.00 H new ATOM 0 HB THR A 3 -56.793 -73.191 -39.940 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.511 -74.061 -42.253 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.936 -72.381 -42.132 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.766 -73.721 -42.168 1.00 0.00 H new ATOM 34 N THR A 4 -55.754 -71.616 -37.703 1.00 0.00 N ATOM 35 CA THR A 4 -55.994 -71.487 -36.270 1.00 0.00 C ATOM 36 C THR A 4 -57.187 -72.345 -35.862 1.00 0.00 C ATOM 37 O THR A 4 -58.223 -72.345 -36.528 1.00 0.00 O ATOM 38 CB THR A 4 -56.271 -70.024 -35.916 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.049 -69.300 -35.914 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.917 -69.943 -34.532 1.00 0.00 C ATOM 0 H THR A 4 -56.267 -70.953 -38.284 1.00 0.00 H new ATOM 0 HA THR A 4 -55.108 -71.825 -35.733 1.00 0.00 H new ATOM 0 HB THR A 4 -56.948 -69.594 -36.654 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.225 -68.362 -35.689 1.00 0.00 H new ATOM 0 HG21 THR A 4 -57.113 -68.900 -34.282 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.855 -70.498 -34.535 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.244 -70.373 -33.790 1.00 0.00 H new ATOM 48 N THR A 5 -57.029 -73.083 -34.769 1.00 0.00 N ATOM 49 CA THR A 5 -58.093 -73.952 -34.284 1.00 0.00 C ATOM 50 C THR A 5 -57.881 -74.266 -32.805 1.00 0.00 C ATOM 51 O THR A 5 -56.761 -74.192 -32.300 1.00 0.00 O ATOM 52 CB THR A 5 -58.116 -75.254 -35.088 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.818 -75.512 -35.606 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.111 -75.125 -36.243 1.00 0.00 C ATOM 0 H THR A 5 -56.179 -73.097 -34.205 1.00 0.00 H new ATOM 0 HA THR A 5 -59.047 -73.439 -34.407 1.00 0.00 H new ATOM 0 HB THR A 5 -58.419 -76.076 -34.440 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.459 -76.327 -35.198 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.127 -76.053 -36.815 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.106 -74.927 -35.845 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.810 -74.303 -36.893 1.00 0.00 H new ATOM 62 N PRO A 6 -58.932 -74.612 -32.111 1.00 0.00 N ATOM 63 CA PRO A 6 -58.875 -74.940 -30.660 1.00 0.00 C ATOM 64 C PRO A 6 -57.679 -75.825 -30.317 1.00 0.00 C ATOM 65 O PRO A 6 -57.120 -76.492 -31.188 1.00 0.00 O ATOM 66 CB PRO A 6 -60.192 -75.685 -30.388 1.00 0.00 C ATOM 67 CG PRO A 6 -60.930 -75.754 -31.693 1.00 0.00 C ATOM 68 CD PRO A 6 -60.294 -74.730 -32.628 1.00 0.00 C ATOM 0 HA PRO A 6 -58.756 -74.044 -30.051 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.997 -76.685 -30.001 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.784 -75.162 -29.637 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.865 -76.755 -32.119 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.988 -75.537 -31.548 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.304 -75.069 -33.664 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -60.820 -73.776 -32.599 1.00 0.00 H new ATOM 76 N LEU A 7 -57.293 -75.833 -29.045 1.00 0.00 N ATOM 77 CA LEU A 7 -56.162 -76.648 -28.613 1.00 0.00 C ATOM 78 C LEU A 7 -56.152 -76.809 -27.095 1.00 0.00 C ATOM 79 O LEU A 7 -57.206 -76.932 -26.471 1.00 0.00 O ATOM 80 CB LEU A 7 -54.852 -76.001 -29.064 1.00 0.00 C ATOM 81 CG LEU A 7 -53.766 -77.070 -29.181 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.743 -77.620 -30.609 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.405 -76.452 -28.854 1.00 0.00 C ATOM 0 H LEU A 7 -57.739 -75.292 -28.304 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.261 -77.634 -29.067 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.992 -75.504 -30.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.548 -75.236 -28.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.977 -77.879 -28.482 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.969 -78.382 -30.693 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.712 -78.060 -30.845 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.532 -76.810 -31.307 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -51.630 -77.214 -28.937 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.195 -75.643 -29.554 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -52.419 -76.058 -27.838 1.00 0.00 H new ATOM 95 N LYS A 8 -54.955 -76.799 -26.512 1.00 0.00 N ATOM 96 CA LYS A 8 -54.808 -76.938 -25.062 1.00 0.00 C ATOM 97 C LYS A 8 -55.002 -75.586 -24.381 1.00 0.00 C ATOM 98 O LYS A 8 -55.601 -74.681 -24.963 1.00 0.00 O ATOM 99 CB LYS A 8 -53.417 -77.490 -24.725 1.00 0.00 C ATOM 100 CG LYS A 8 -53.557 -78.763 -23.885 1.00 0.00 C ATOM 101 CD LYS A 8 -52.168 -79.284 -23.533 1.00 0.00 C ATOM 102 CE LYS A 8 -52.278 -80.694 -22.944 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.336 -80.706 -21.891 1.00 0.00 N ATOM 0 H LYS A 8 -54.075 -76.697 -27.018 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.567 -77.632 -24.700 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -52.869 -77.706 -25.642 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -52.841 -76.743 -24.178 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.121 -78.554 -22.976 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.113 -79.519 -24.439 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -51.539 -79.300 -24.423 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -51.690 -78.617 -22.816 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.521 -81.411 -23.729 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -51.322 -80.999 -22.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -53.165 -81.496 -21.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.313 -79.809 -21.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.268 -80.821 -22.337 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.707 -75.461 -23.116 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.848 -75.227 -39.539 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.558 -75.205 -38.957 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.242 -76.612 -38.440 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.951 -76.629 -37.762 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.240 -77.587 -39.618 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.099 -78.914 -39.134 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.560 -77.458 -40.381 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.622 -77.940 -39.571 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.813 -75.988 -40.731 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.165 -75.854 -41.434 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.256 -76.818 -42.473 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.816 -77.195 -36.568 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.752 -77.730 -35.973 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.465 -77.013 -35.884 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.931 -77.225 -38.977 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.984 -79.326 -39.048 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.141 -76.201 -38.211 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.680 -77.440 -36.509 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.273 -75.950 -35.736 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.475 -77.518 -34.918 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.276 -74.850 -41.844 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.018 -75.631 -41.385 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.505 -78.043 -41.299 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.409 -77.356 -40.284 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.003 -76.913 -37.720 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.123 -76.734 -42.923 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.975 -75.997 -40.719 1.00 0.00 H new