USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0447 USER MOD Single : A 10 A2G O4 : rot -174:sc= 0.774 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.54 USER MOD Single : A 11 A2G O3 : rot 89:sc= 0.0483 USER MOD Single : A 11 A2G O4 : rot -180:sc= 0.802 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.363 USER MOD Single : A 12 A2G O3 : rot 98:sc= 0.0579 USER MOD Single : A 12 A2G O4 : rot 93:sc= 0.0733 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.800 -70.413 -33.496 1.00 0.00 C HETATM 2 O ACE A 1 -68.713 -71.148 -33.870 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.001 -69.440 -32.340 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.295 -69.672 -31.542 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.833 -68.421 -32.689 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.019 -69.530 -31.961 1.00 0.00 H new ATOM 7 N PRO A 2 -66.624 -70.427 -34.061 1.00 0.00 N ATOM 8 CA PRO A 2 -66.281 -71.321 -35.200 1.00 0.00 C ATOM 9 C PRO A 2 -66.782 -72.746 -34.977 1.00 0.00 C ATOM 10 O PRO A 2 -67.133 -73.124 -33.859 1.00 0.00 O ATOM 11 CB PRO A 2 -64.746 -71.287 -35.266 1.00 0.00 C ATOM 12 CG PRO A 2 -64.279 -70.380 -34.165 1.00 0.00 C ATOM 13 CD PRO A 2 -65.489 -69.588 -33.677 1.00 0.00 C ATOM 0 HA PRO A 2 -66.750 -70.990 -36.126 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.333 -72.288 -35.142 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.410 -70.921 -36.236 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.846 -70.959 -33.349 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.501 -69.707 -34.527 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.455 -69.427 -32.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.540 -68.605 -34.145 1.00 0.00 H new ATOM 21 N THR A 3 -66.813 -73.531 -36.048 1.00 0.00 N ATOM 22 CA THR A 3 -67.272 -74.913 -35.959 1.00 0.00 C ATOM 23 C THR A 3 -66.509 -75.796 -36.939 1.00 0.00 C ATOM 24 O THR A 3 -65.592 -75.336 -37.621 1.00 0.00 O ATOM 25 CB THR A 3 -68.770 -74.985 -36.262 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.000 -74.417 -37.533 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.551 -74.189 -35.217 1.00 0.00 C ATOM 0 H THR A 3 -66.528 -73.237 -36.982 1.00 0.00 H new ATOM 0 HA THR A 3 -67.088 -75.273 -34.947 1.00 0.00 H new ATOM 0 HB THR A 3 -69.097 -76.025 -36.242 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.617 -74.245 -35.439 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.364 -74.606 -34.227 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.230 -73.148 -35.238 1.00 0.00 H new ATOM 34 N THR A 4 -66.892 -77.067 -37.005 1.00 0.00 N ATOM 35 CA THR A 4 -66.236 -78.006 -37.908 1.00 0.00 C ATOM 36 C THR A 4 -67.264 -78.920 -38.570 1.00 0.00 C ATOM 37 O THR A 4 -68.436 -78.925 -38.195 1.00 0.00 O ATOM 38 CB THR A 4 -65.222 -78.853 -37.133 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.309 -78.520 -35.765 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.807 -78.546 -37.627 1.00 0.00 C ATOM 0 H THR A 4 -67.647 -77.468 -36.449 1.00 0.00 H new ATOM 0 HA THR A 4 -65.720 -77.438 -38.682 1.00 0.00 H new ATOM 0 HB THR A 4 -65.437 -79.911 -37.284 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.089 -79.151 -37.073 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.734 -78.779 -38.689 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.588 -77.490 -37.471 1.00 0.00 H new ATOM 47 N THR A 5 -66.815 -79.688 -39.556 1.00 0.00 N ATOM 48 CA THR A 5 -67.704 -80.602 -40.265 1.00 0.00 C ATOM 49 C THR A 5 -66.956 -81.866 -40.677 1.00 0.00 C ATOM 50 O THR A 5 -65.726 -81.883 -40.733 1.00 0.00 O ATOM 51 CB THR A 5 -68.276 -79.917 -41.509 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.215 -79.321 -42.221 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.264 -78.827 -41.091 1.00 0.00 C ATOM 0 H THR A 5 -65.848 -79.697 -39.881 1.00 0.00 H new ATOM 0 HA THR A 5 -68.519 -80.877 -39.595 1.00 0.00 H new ATOM 0 HB THR A 5 -68.789 -80.652 -42.129 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.668 -78.342 -41.980 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.078 -79.273 -40.519 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.751 -78.087 -40.476 1.00 0.00 H new ATOM 60 N PRO A 6 -67.677 -82.915 -40.962 1.00 0.00 N ATOM 61 CA PRO A 6 -67.088 -84.215 -41.380 1.00 0.00 C ATOM 62 C PRO A 6 -66.598 -84.184 -42.826 1.00 0.00 C ATOM 63 O PRO A 6 -67.397 -84.198 -43.762 1.00 0.00 O ATOM 64 CB PRO A 6 -68.233 -85.227 -41.215 1.00 0.00 C ATOM 65 CG PRO A 6 -69.421 -84.464 -40.709 1.00 0.00 C ATOM 66 CD PRO A 6 -69.137 -82.978 -40.919 1.00 0.00 C ATOM 0 HA PRO A 6 -66.212 -84.467 -40.783 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.461 -85.710 -42.165 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.954 -86.015 -40.515 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.323 -84.761 -41.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.592 -84.676 -39.654 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.582 -82.610 -41.843 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.542 -82.373 -40.108 1.00 0.00 H new ATOM 74 N LEU A 7 -65.281 -84.140 -42.999 1.00 0.00 N ATOM 75 CA LEU A 7 -64.697 -84.104 -44.335 1.00 0.00 C ATOM 76 C LEU A 7 -65.016 -85.389 -45.094 1.00 0.00 C ATOM 77 O LEU A 7 -64.284 -86.374 -45.000 1.00 0.00 O ATOM 78 CB LEU A 7 -63.180 -83.930 -44.237 1.00 0.00 C ATOM 79 CG LEU A 7 -62.671 -84.597 -42.958 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.209 -85.008 -43.143 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.779 -83.612 -41.792 1.00 0.00 C ATOM 0 H LEU A 7 -64.602 -84.128 -42.237 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.125 -83.260 -44.876 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.696 -84.372 -45.108 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.924 -82.870 -44.234 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.273 -85.481 -42.745 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.847 -85.483 -42.231 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.131 -85.709 -43.974 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.607 -84.125 -43.356 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.417 -84.086 -40.880 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.177 -82.728 -42.005 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -63.820 -83.318 -41.659 1.00 0.00 H new ATOM 93 N LYS A 8 -66.112 -85.370 -45.845 1.00 0.00 N ATOM 94 CA LYS A 8 -66.516 -86.539 -46.616 1.00 0.00 C ATOM 95 C LYS A 8 -66.376 -87.808 -45.780 1.00 0.00 C ATOM 96 O LYS A 8 -65.945 -88.842 -46.288 1.00 0.00 O ATOM 97 CB LYS A 8 -65.656 -86.659 -47.876 1.00 0.00 C ATOM 98 CG LYS A 8 -65.238 -85.263 -48.343 1.00 0.00 C ATOM 99 CD LYS A 8 -64.540 -85.367 -49.701 1.00 0.00 C ATOM 100 CE LYS A 8 -65.501 -84.927 -50.805 1.00 0.00 C ATOM 101 NZ LYS A 8 -64.907 -85.239 -52.135 1.00 0.00 N ATOM 0 H LYS A 8 -66.732 -84.565 -45.936 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.561 -86.418 -46.901 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.773 -87.265 -47.671 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.214 -87.166 -48.663 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.112 -84.617 -48.420 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.569 -84.809 -47.612 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.647 -84.742 -49.711 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.213 -86.392 -49.876 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -66.458 -85.437 -50.694 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -65.699 -83.858 -50.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -65.561 -84.940 -52.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -64.005 -84.733 -52.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -64.740 -86.263 -52.209 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.721 -87.789 -44.522 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.975 -75.518 -38.111 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.614 -75.320 -38.425 1.00 0.00 C HETATM 121 C2 A2G A 10 -69.529 -74.732 -39.835 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.135 -74.515 -40.205 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.295 -73.408 -39.873 1.00 0.00 C HETATM 124 O3 A2G A 10 -70.331 -72.920 -41.207 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.724 -73.632 -39.375 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.421 -74.465 -40.290 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.685 -74.305 -38.001 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.110 -74.611 -37.536 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.036 -73.919 -38.360 1.00 0.00 O HETATM 130 C7 A2G A 10 -67.590 -75.156 -41.234 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.212 -75.959 -41.930 1.00 0.00 O HETATM 132 C8 A2G A 10 -66.133 -74.824 -41.538 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.361 -74.532 -40.021 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.175 -73.185 -41.630 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -67.569 -73.860 -39.665 1.00 0.00 H new HETATM 0 H8B A2G A 10 -66.041 -73.761 -41.763 1.00 0.00 H new HETATM 0 H8A A2G A 10 -65.516 -75.066 -40.672 1.00 0.00 H new HETATM 0 H8 A2G A 10 -65.798 -75.407 -42.396 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.237 -74.310 -36.496 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.201 -73.642 -37.284 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.235 -72.673 -39.296 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.796 -72.681 -39.233 1.00 0.00 H new HETATM 0 H2 A2G A 10 -69.971 -75.429 -40.547 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.949 -74.116 -38.063 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.297 -75.684 -37.583 1.00 0.00 H new HETATM 147 O A2G A 11 -64.348 -79.196 -33.749 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.007 -79.611 -34.925 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.321 -80.284 -34.523 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.038 -80.734 -35.711 1.00 0.00 N HETATM 151 C3 A2G A 11 -67.177 -79.286 -33.740 1.00 0.00 C HETATM 152 O3 A2G A 11 -68.340 -79.939 -33.253 1.00 0.00 O HETATM 153 C4 A2G A 11 -66.370 -78.737 -32.562 1.00 0.00 C HETATM 154 O4 A2G A 11 -66.116 -79.781 -31.634 1.00 0.00 O HETATM 155 C5 A2G A 11 -65.042 -78.173 -33.072 1.00 0.00 C HETATM 156 C6 A2G A 11 -64.193 -77.702 -31.890 1.00 0.00 C HETATM 157 O6 A2G A 11 -64.312 -78.630 -30.822 1.00 0.00 O HETATM 158 C7 A2G A 11 -67.422 -82.000 -35.843 1.00 0.00 C HETATM 159 O7 A2G A 11 -67.204 -82.858 -34.989 1.00 0.00 O HETATM 160 C8 A2G A 11 -68.101 -82.362 -37.160 1.00 0.00 C HETATM 0 HO4 A2G A 11 -65.599 -79.429 -30.879 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -68.155 -80.322 -32.370 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.248 -80.066 -36.453 1.00 0.00 H new HETATM 0 H8B A2G A 11 -69.001 -81.760 -37.283 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.418 -82.167 -37.987 1.00 0.00 H new HETATM 0 H8 A2G A 11 -68.369 -83.418 -37.153 1.00 0.00 H new HETATM 0 H6 A2G A 11 -64.519 -76.714 -31.565 1.00 0.00 H new HETATM 0 H5 A2G A 11 -65.234 -77.333 -33.740 1.00 0.00 H new HETATM 0 H4 A2G A 11 -66.936 -77.945 -32.071 1.00 0.00 H new HETATM 0 H3 A2G A 11 -67.469 -78.465 -34.395 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.108 -81.151 -33.897 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.767 -78.329 -30.065 1.00 0.00 H new HETATM 0 H14 A2G A 11 -63.150 -77.610 -32.192 1.00 0.00 H new HETATM 175 O A2G A 12 -67.886 -80.020 -44.347 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.860 -80.043 -43.380 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.608 -79.403 -43.989 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.528 -79.388 -43.009 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.928 -77.974 -44.438 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.815 -77.443 -45.144 1.00 0.00 O HETATM 181 C4 A2G A 12 -67.153 -77.985 -45.356 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.831 -78.653 -46.567 1.00 0.00 O HETATM 183 C5 A2G A 12 -68.305 -78.712 -44.663 1.00 0.00 C HETATM 184 C6 A2G A 12 -69.505 -78.796 -45.608 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.671 -79.121 -44.864 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.349 -79.941 -43.277 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.095 -80.490 -44.349 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.323 -79.919 -42.149 1.00 0.00 C HETATM 0 HO4 A2G A 12 -67.077 -79.599 -46.494 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.963 -77.539 -46.108 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.680 -78.946 -42.103 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.114 -78.887 -41.868 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.718 -80.457 -41.287 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.403 -80.397 -42.485 1.00 0.00 H new HETATM 0 H6 A2G A 12 -69.327 -79.551 -46.374 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.589 -78.171 -43.760 1.00 0.00 H new HETATM 0 H4 A2G A 12 -67.451 -76.960 -45.575 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.137 -77.358 -43.564 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.290 -79.988 -44.852 1.00 0.00 H new HETATM 0 H15 A2G A 12 -71.441 -79.174 -45.468 1.00 0.00 H new HETATM 0 H14 A2G A 12 -69.643 -77.846 -46.124 1.00 0.00 H new