USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 103 hydrogens (47 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 8 LYS NZ :NH3+ 159:sc= -0.0105 (180deg=-0.146) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0686 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0772 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0511 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0586 USER MOD Single : A 11 A2G O4 : rot 177:sc= 0.759 USER MOD Single : A 11 A2G O6 : rot 30:sc= 0.689! USER MOD Single : A 12 A2G O3 : rot 92:sc= 0.0676 USER MOD Single : A 12 A2G O4 : rot 84:sc= -0.0802 USER MOD Single : A 12 A2G O6 : rot -17:sc= 0.242 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.545 -71.100 -32.077 1.00 0.00 C HETATM 2 O ACE A 1 -68.721 -71.350 -32.347 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.148 -70.618 -30.686 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.442 -71.322 -30.245 1.00 0.00 H new HETATM 0 H2 ACE A 1 -66.682 -69.635 -30.761 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.036 -70.552 -30.057 1.00 0.00 H new ATOM 7 N PRO A 2 -66.589 -71.229 -32.955 1.00 0.00 N ATOM 8 CA PRO A 2 -66.826 -71.690 -34.350 1.00 0.00 C ATOM 9 C PRO A 2 -67.075 -73.194 -34.420 1.00 0.00 C ATOM 10 O PRO A 2 -67.165 -73.867 -33.393 1.00 0.00 O ATOM 11 CB PRO A 2 -65.538 -71.316 -35.101 1.00 0.00 C ATOM 12 CG PRO A 2 -64.626 -70.657 -34.108 1.00 0.00 C ATOM 13 CD PRO A 2 -65.174 -70.952 -32.714 1.00 0.00 C ATOM 0 HA PRO A 2 -67.715 -71.229 -34.780 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.068 -72.203 -35.526 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.757 -70.643 -35.930 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.610 -71.038 -34.209 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.582 -69.582 -34.283 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.670 -71.804 -32.257 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.040 -70.104 -32.042 1.00 0.00 H new ATOM 21 N THR A 3 -67.187 -73.714 -35.639 1.00 0.00 N ATOM 22 CA THR A 3 -67.427 -75.139 -35.831 1.00 0.00 C ATOM 23 C THR A 3 -66.730 -75.633 -37.095 1.00 0.00 C ATOM 24 O THR A 3 -65.964 -74.900 -37.721 1.00 0.00 O ATOM 25 CB THR A 3 -68.930 -75.407 -35.935 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.457 -74.611 -36.975 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.616 -75.023 -34.623 1.00 0.00 C ATOM 0 H THR A 3 -67.116 -73.174 -36.502 1.00 0.00 H new ATOM 0 HA THR A 3 -67.022 -75.676 -34.973 1.00 0.00 H new ATOM 0 HB THR A 3 -69.101 -76.464 -36.137 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.686 -75.216 -34.702 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.200 -75.615 -33.808 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.452 -73.964 -34.423 1.00 0.00 H new ATOM 34 N THR A 4 -67.002 -76.881 -37.465 1.00 0.00 N ATOM 35 CA THR A 4 -66.396 -77.464 -38.656 1.00 0.00 C ATOM 36 C THR A 4 -67.419 -78.289 -39.430 1.00 0.00 C ATOM 37 O THR A 4 -68.383 -78.797 -38.856 1.00 0.00 O ATOM 38 CB THR A 4 -65.215 -78.353 -38.260 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.134 -78.394 -36.853 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.915 -77.764 -38.811 1.00 0.00 C ATOM 0 H THR A 4 -67.633 -77.504 -36.961 1.00 0.00 H new ATOM 0 HA THR A 4 -66.043 -76.654 -39.294 1.00 0.00 H new ATOM 0 HB THR A 4 -65.360 -79.354 -38.665 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.078 -78.401 -38.526 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.974 -77.706 -39.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.766 -76.765 -38.402 1.00 0.00 H new ATOM 47 N THR A 5 -67.204 -78.417 -40.735 1.00 0.00 N ATOM 48 CA THR A 5 -68.115 -79.183 -41.578 1.00 0.00 C ATOM 49 C THR A 5 -67.628 -80.621 -41.725 1.00 0.00 C ATOM 50 O THR A 5 -66.441 -80.906 -41.565 1.00 0.00 O ATOM 51 CB THR A 5 -68.220 -78.533 -42.959 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.023 -77.835 -43.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.384 -77.542 -42.979 1.00 0.00 C ATOM 0 H THR A 5 -66.413 -78.004 -41.229 1.00 0.00 H new ATOM 0 HA THR A 5 -69.097 -79.191 -41.105 1.00 0.00 H new ATOM 0 HB THR A 5 -68.387 -79.302 -43.713 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.454 -77.082 -43.965 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.313 -78.067 -42.757 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.216 -76.769 -42.229 1.00 0.00 H new ATOM 60 N PRO A 6 -68.522 -81.522 -42.025 1.00 0.00 N ATOM 61 CA PRO A 6 -68.196 -82.963 -42.198 1.00 0.00 C ATOM 62 C PRO A 6 -66.930 -83.168 -43.026 1.00 0.00 C ATOM 63 O PRO A 6 -66.195 -82.219 -43.300 1.00 0.00 O ATOM 64 CB PRO A 6 -69.420 -83.550 -42.918 1.00 0.00 C ATOM 65 CG PRO A 6 -70.387 -82.422 -43.130 1.00 0.00 C ATOM 66 CD PRO A 6 -69.945 -81.266 -42.236 1.00 0.00 C ATOM 0 HA PRO A 6 -67.997 -83.447 -41.242 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.131 -83.994 -43.870 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.875 -84.341 -42.322 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.396 -82.116 -44.176 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.401 -82.734 -42.880 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.112 -80.301 -42.715 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.494 -81.254 -41.295 1.00 0.00 H new ATOM 74 N LEU A 7 -66.682 -84.412 -43.422 1.00 0.00 N ATOM 75 CA LEU A 7 -65.499 -84.731 -44.213 1.00 0.00 C ATOM 76 C LEU A 7 -65.537 -86.185 -44.672 1.00 0.00 C ATOM 77 O LEU A 7 -66.542 -86.875 -44.499 1.00 0.00 O ATOM 78 CB LEU A 7 -64.237 -84.488 -43.384 1.00 0.00 C ATOM 79 CG LEU A 7 -64.055 -85.631 -42.384 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.876 -85.320 -41.461 1.00 0.00 C ATOM 81 CD2 LEU A 7 -65.328 -85.783 -41.549 1.00 0.00 C ATOM 0 H LEU A 7 -67.280 -85.211 -43.210 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.487 -84.086 -45.091 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.367 -84.421 -44.038 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -64.313 -83.537 -42.856 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.859 -86.558 -42.923 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.747 -86.135 -40.749 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.968 -85.210 -42.055 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -63.071 -84.394 -40.921 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -65.200 -86.597 -40.836 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -65.523 -84.856 -41.010 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -66.169 -86.005 -42.205 1.00 0.00 H new ATOM 93 N LYS A 8 -64.437 -86.643 -45.260 1.00 0.00 N ATOM 94 CA LYS A 8 -64.356 -88.017 -45.741 1.00 0.00 C ATOM 95 C LYS A 8 -65.129 -88.174 -47.047 1.00 0.00 C ATOM 96 O LYS A 8 -66.341 -87.962 -47.080 1.00 0.00 O ATOM 97 CB LYS A 8 -64.926 -88.974 -44.691 1.00 0.00 C ATOM 98 CG LYS A 8 -64.130 -90.280 -44.705 1.00 0.00 C ATOM 99 CD LYS A 8 -64.817 -91.307 -43.802 1.00 0.00 C ATOM 100 CE LYS A 8 -65.776 -92.160 -44.635 1.00 0.00 C ATOM 101 NZ LYS A 8 -64.996 -93.146 -45.435 1.00 0.00 N ATOM 0 H LYS A 8 -63.595 -86.088 -45.414 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.308 -88.257 -45.920 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.878 -88.517 -43.703 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.977 -89.174 -44.899 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.060 -90.664 -45.723 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -63.111 -90.101 -44.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.072 -91.942 -43.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -65.363 -90.800 -43.006 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -66.478 -92.679 -43.983 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.365 -91.524 -45.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -65.615 -93.934 -45.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -64.621 -92.683 -46.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -64.207 -93.510 -44.864 1.00 0.00 H new HETATM 115 N NH2 A 9 -64.496 -88.533 -48.129 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.236 -75.988 -37.611 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.029 -75.377 -38.013 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.327 -74.449 -39.196 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.105 -73.780 -39.626 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.377 -73.412 -38.785 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.767 -72.659 -39.924 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.601 -74.122 -38.204 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.245 -74.868 -39.226 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.161 -75.065 -37.084 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.371 -75.834 -36.551 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.543 -75.051 -36.724 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.687 -73.856 -40.885 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.292 -74.482 -41.755 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.426 -73.068 -41.224 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.782 -75.723 -39.349 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.534 -73.091 -40.355 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.562 -73.245 -38.949 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.594 -72.009 -41.027 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.598 -73.424 -40.611 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.183 -73.206 -42.277 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.230 -76.069 -35.496 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.711 -74.488 -36.276 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.294 -73.382 -37.803 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.953 -72.747 -38.033 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.714 -75.040 -40.026 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.319 -75.544 -36.384 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.473 -76.783 -37.078 1.00 0.00 H new HETATM 147 O A2G A 11 -63.671 -79.344 -35.302 1.00 0.00 O HETATM 148 C1 A2G A 11 -64.547 -79.587 -36.380 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.663 -80.510 -35.893 1.00 0.00 C HETATM 150 N2 A2G A 11 -66.592 -80.793 -36.980 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.401 -79.838 -34.733 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.353 -80.739 -34.190 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.395 -79.445 -33.648 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.838 -80.617 -33.073 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.280 -78.601 -34.269 1.00 0.00 C HETATM 156 C6 A2G A 11 -63.225 -78.280 -33.209 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.920 -79.456 -32.474 1.00 0.00 O HETATM 158 C7 A2G A 11 -66.872 -82.042 -37.338 1.00 0.00 C HETATM 159 O7 A2G A 11 -66.377 -83.024 -36.786 1.00 0.00 O HETATM 160 C8 A2G A 11 -67.839 -82.208 -38.505 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.161 -80.366 -32.410 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.921 -81.305 -33.517 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.035 -80.019 -37.475 1.00 0.00 H new HETATM 0 H8B A2G A 11 -68.794 -81.746 -38.255 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.425 -81.727 -39.392 1.00 0.00 H new HETATM 0 H8 A2G A 11 -67.990 -83.269 -38.704 1.00 0.00 H new HETATM 0 H6 A2G A 11 -63.593 -77.504 -32.538 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.699 -77.674 -34.660 1.00 0.00 H new HETATM 0 H4 A2G A 11 -65.901 -78.866 -32.875 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.912 -78.946 -35.097 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.231 -81.451 -35.553 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.046 -80.241 -33.046 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.324 -77.891 -33.683 1.00 0.00 H new HETATM 175 O A2G A 12 -67.060 -76.729 -45.276 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.653 -77.886 -44.580 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.128 -77.980 -44.658 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.662 -79.169 -43.955 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.515 -76.725 -44.034 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.108 -76.743 -44.220 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.102 -75.482 -44.709 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.682 -75.436 -46.064 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.629 -75.543 -44.649 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.222 -74.347 -45.397 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.556 -74.646 -45.783 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.901 -80.073 -44.563 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.547 -79.971 -45.737 1.00 0.00 O HETATM 188 C8 A2G A 12 -63.441 -81.249 -43.708 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.280 -75.988 -46.611 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.881 -76.268 -45.046 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.925 -79.310 -42.979 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.855 -80.880 -42.866 1.00 0.00 H new HETATM 0 H8A A2G A 12 -64.311 -81.790 -43.335 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.828 -81.919 -44.311 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.620 -74.119 -46.276 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.955 -75.521 -43.609 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.754 -74.588 -44.191 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.741 -76.702 -42.968 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.822 -78.053 -45.701 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.703 -75.614 -45.731 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.205 -73.462 -44.761 1.00 0.00 H new