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+ -145:sc= -0.198 (180deg=-1.08) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0599 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0681 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.102 USER MOD Single : A 11 A2G O3 : rot 89:sc= 0.0534 USER MOD Single : A 11 A2G O4 : rot 134:sc= 0.383 USER MOD Single : A 11 A2G O6 : rot 17:sc= 0.804 USER MOD Single : A 12 A2G O3 : rot 93:sc= 0.0538 USER MOD Single : A 12 A2G O4 : rot -150:sc= 0.0543 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.702 -70.149 -34.238 1.00 0.00 C HETATM 2 O ACE A 1 -68.661 -70.907 -34.380 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.665 -69.138 -33.097 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.798 -69.334 -32.465 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.596 -68.130 -33.506 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.574 -69.227 -32.503 1.00 0.00 H new ATOM 7 N PRO A 2 -66.677 -70.169 -35.045 1.00 0.00 N ATOM 8 CA PRO A 2 -66.574 -71.098 -36.202 1.00 0.00 C ATOM 9 C PRO A 2 -66.988 -72.520 -35.831 1.00 0.00 C ATOM 10 O PRO A 2 -67.172 -72.837 -34.655 1.00 0.00 O ATOM 11 CB PRO A 2 -65.091 -71.050 -36.602 1.00 0.00 C ATOM 12 CG PRO A 2 -64.412 -70.101 -35.658 1.00 0.00 C ATOM 13 CD PRO A 2 -65.502 -69.305 -34.944 1.00 0.00 C ATOM 0 HA PRO A 2 -67.240 -70.804 -37.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.643 -72.042 -36.540 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.980 -70.714 -37.633 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.802 -70.647 -34.938 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.743 -69.433 -36.201 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.238 -69.106 -33.905 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.672 -68.340 -35.421 1.00 0.00 H new ATOM 21 N THR A 3 -67.134 -73.371 -36.840 1.00 0.00 N ATOM 22 CA THR A 3 -67.526 -74.757 -36.609 1.00 0.00 C ATOM 23 C THR A 3 -66.870 -75.678 -37.632 1.00 0.00 C ATOM 24 O THR A 3 -66.557 -75.261 -38.747 1.00 0.00 O ATOM 25 CB THR A 3 -69.048 -74.891 -36.701 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.468 -74.407 -37.958 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.709 -74.055 -35.604 1.00 0.00 C ATOM 0 H THR A 3 -66.988 -73.128 -37.820 1.00 0.00 H new ATOM 0 HA THR A 3 -67.195 -75.047 -35.612 1.00 0.00 H new ATOM 0 HB THR A 3 -69.331 -75.937 -36.580 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.792 -74.154 -35.674 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.375 -74.406 -34.628 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.432 -73.008 -35.727 1.00 0.00 H new ATOM 34 N THR A 4 -66.662 -76.933 -37.244 1.00 0.00 N ATOM 35 CA THR A 4 -66.041 -77.904 -38.136 1.00 0.00 C ATOM 36 C THR A 4 -67.096 -78.816 -38.753 1.00 0.00 C ATOM 37 O THR A 4 -68.291 -78.661 -38.499 1.00 0.00 O ATOM 38 CB THR A 4 -65.024 -78.747 -37.363 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.674 -79.336 -36.258 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.892 -77.854 -36.853 1.00 0.00 C ATOM 0 H THR A 4 -66.912 -77.298 -36.325 1.00 0.00 H new ATOM 0 HA THR A 4 -65.533 -77.363 -38.934 1.00 0.00 H new ATOM 0 HB THR A 4 -64.612 -79.515 -38.018 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.171 -78.459 -36.303 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.396 -77.377 -37.698 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.301 -77.089 -36.193 1.00 0.00 H new ATOM 47 N THR A 5 -66.648 -79.769 -39.565 1.00 0.00 N ATOM 48 CA THR A 5 -67.563 -80.701 -40.211 1.00 0.00 C ATOM 49 C THR A 5 -66.915 -82.075 -40.353 1.00 0.00 C ATOM 50 O THR A 5 -65.696 -82.191 -40.467 1.00 0.00 O ATOM 51 CB THR A 5 -67.955 -80.175 -41.593 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.823 -79.575 -42.185 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.057 -79.122 -41.454 1.00 0.00 C ATOM 0 H THR A 5 -65.664 -79.915 -39.790 1.00 0.00 H new ATOM 0 HA THR A 5 -68.455 -80.794 -39.591 1.00 0.00 H new ATOM 0 HB THR A 5 -68.317 -80.999 -42.208 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.332 -78.751 -42.441 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.930 -79.569 -40.978 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.695 -78.295 -40.843 1.00 0.00 H new ATOM 60 N PRO A 6 -67.712 -83.109 -40.349 1.00 0.00 N ATOM 61 CA PRO A 6 -67.225 -84.508 -40.475 1.00 0.00 C ATOM 62 C PRO A 6 -66.172 -84.651 -41.570 1.00 0.00 C ATOM 63 O PRO A 6 -66.421 -85.264 -42.608 1.00 0.00 O ATOM 64 CB PRO A 6 -68.482 -85.324 -40.818 1.00 0.00 C ATOM 65 CG PRO A 6 -69.630 -84.358 -40.876 1.00 0.00 C ATOM 66 CD PRO A 6 -69.168 -83.056 -40.224 1.00 0.00 C ATOM 0 HA PRO A 6 -66.739 -84.846 -39.560 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.361 -85.836 -41.772 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.661 -86.091 -40.065 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.932 -84.183 -41.909 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.497 -84.762 -40.354 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.583 -82.184 -40.730 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.479 -82.997 -39.181 1.00 0.00 H new ATOM 74 N LEU A 7 -64.996 -84.081 -41.332 1.00 0.00 N ATOM 75 CA LEU A 7 -63.913 -84.150 -42.306 1.00 0.00 C ATOM 76 C LEU A 7 -64.453 -84.523 -43.683 1.00 0.00 C ATOM 77 O LEU A 7 -64.414 -85.687 -44.081 1.00 0.00 O ATOM 78 CB LEU A 7 -62.878 -85.188 -41.863 1.00 0.00 C ATOM 79 CG LEU A 7 -61.740 -84.488 -41.119 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.031 -85.493 -40.210 1.00 0.00 C ATOM 81 CD2 LEU A 7 -60.740 -83.925 -42.132 1.00 0.00 C ATOM 0 H LEU A 7 -64.769 -83.569 -40.479 1.00 0.00 H new ATOM 0 HA LEU A 7 -63.441 -83.169 -42.367 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.346 -85.931 -41.217 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.487 -85.720 -42.730 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.145 -83.675 -40.516 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.220 -84.995 -39.679 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.742 -85.896 -39.489 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.625 -86.305 -40.813 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.928 -83.426 -41.603 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.335 -84.738 -42.734 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.244 -83.209 -42.782 1.00 0.00 H new ATOM 93 N LYS A 8 -64.957 -83.528 -44.405 1.00 0.00 N ATOM 94 CA LYS A 8 -65.503 -83.763 -45.736 1.00 0.00 C ATOM 95 C LYS A 8 -64.382 -83.863 -46.765 1.00 0.00 C ATOM 96 O LYS A 8 -64.107 -82.900 -47.482 1.00 0.00 O ATOM 97 CB LYS A 8 -66.450 -82.625 -46.121 1.00 0.00 C ATOM 98 CG LYS A 8 -67.171 -82.979 -47.423 1.00 0.00 C ATOM 99 CD LYS A 8 -68.083 -84.185 -47.190 1.00 0.00 C ATOM 100 CE LYS A 8 -69.354 -84.033 -48.029 1.00 0.00 C ATOM 101 NZ LYS A 8 -70.106 -82.829 -47.576 1.00 0.00 N ATOM 0 H LYS A 8 -64.999 -82.558 -44.094 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.053 -84.704 -45.721 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -67.176 -82.457 -45.325 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.890 -81.698 -46.243 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.757 -82.128 -47.769 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.445 -83.205 -48.204 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -67.564 -85.105 -47.460 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -68.339 -84.262 -46.133 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -69.097 -83.939 -49.084 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -69.976 -84.922 -47.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -71.128 -83.008 -47.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -69.865 -82.621 -46.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -69.851 -82.016 -48.172 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.713 -84.978 -46.881 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.626 -75.292 -38.038 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.340 -75.298 -38.616 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.469 -74.852 -40.074 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.159 -74.850 -40.715 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.079 -73.450 -40.118 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.322 -73.082 -41.467 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.398 -73.445 -39.343 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.347 -74.258 -40.017 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.164 -73.994 -37.934 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.495 -74.073 -37.183 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.426 -73.178 -37.774 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.887 -75.668 -41.727 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.707 -76.468 -42.181 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.464 -75.619 -42.270 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.212 -75.196 -39.766 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.260 -73.258 -41.690 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.439 -74.210 -40.381 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.247 -74.614 -42.631 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.763 -75.880 -41.477 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.363 -76.329 -43.091 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.348 -73.820 -36.133 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.480 -73.338 -37.396 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.776 -72.425 -39.277 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.388 -72.738 -39.666 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.116 -75.546 -40.611 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.279 -73.230 -37.294 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.883 -75.091 -37.215 1.00 0.00 H new HETATM 147 O A2G A 11 -64.668 -81.440 -36.356 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.879 -80.721 -36.429 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.794 -81.211 -35.303 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.064 -80.495 -35.343 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.103 -80.981 -33.959 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.887 -81.548 -32.920 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.722 -81.641 -33.975 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.874 -83.051 -34.052 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.934 -81.146 -35.190 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.588 -81.869 -35.261 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.752 -83.109 -35.935 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.217 -81.150 -35.433 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.289 -82.378 -35.488 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.472 -80.290 -35.536 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.266 -83.409 -34.732 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.623 -82.482 -32.783 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.067 -79.476 -35.301 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.553 -79.658 -34.652 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.412 -79.663 -36.426 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.349 -80.933 -35.604 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.200 -82.037 -34.256 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.767 -80.072 -35.104 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.184 -81.382 -33.063 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.992 -79.910 -33.787 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.992 -82.275 -35.432 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.596 -83.101 -36.434 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.859 -81.252 -35.785 1.00 0.00 H new HETATM 175 O A2G A 12 -66.934 -80.332 -44.390 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.231 -80.392 -43.169 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.806 -79.892 -43.412 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.038 -79.943 -42.174 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.862 -78.456 -43.938 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.553 -78.030 -44.287 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.763 -78.401 -45.173 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.165 -79.136 -46.230 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.127 -79.008 -44.836 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.002 -79.035 -46.091 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.372 -79.031 -45.712 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.888 -80.606 -42.105 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.403 -81.208 -43.064 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.138 -80.516 -40.781 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.430 -78.747 -47.090 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.395 -78.203 -45.239 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.389 -79.462 -41.346 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.897 -79.474 -40.569 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.763 -80.914 -39.981 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.217 -81.095 -40.844 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.780 -79.923 -46.684 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.613 -78.411 -44.064 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.893 -77.364 -45.482 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.264 -77.800 -43.166 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.317 -80.530 -44.148 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.934 -79.047 -46.515 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.784 -78.170 -46.718 1.00 0.00 H new