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 99:sc= 0.0459 USER MOD Single : A 10 A2G O4 : rot -165:sc= 0.443 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.32 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0548 USER MOD Single : A 11 A2G O4 : rot 126:sc= 0.933 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.815 USER MOD Single : A 12 A2G O3 : rot 90:sc= 0.0491 USER MOD Single : A 12 A2G O4 : rot 89:sc= 0.0748 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.649 -70.670 -33.748 1.00 0.00 C HETATM 2 O ACE A 1 -68.389 -71.594 -34.084 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.980 -69.800 -32.540 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.176 -69.874 -31.807 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.087 -68.763 -32.857 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.913 -70.141 -32.091 1.00 0.00 H new ATOM 7 N PRO A 2 -66.552 -70.388 -34.398 1.00 0.00 N ATOM 8 CA PRO A 2 -66.101 -71.148 -35.594 1.00 0.00 C ATOM 9 C PRO A 2 -66.230 -72.657 -35.396 1.00 0.00 C ATOM 10 O PRO A 2 -65.470 -73.261 -34.638 1.00 0.00 O ATOM 11 CB PRO A 2 -64.628 -70.747 -35.771 1.00 0.00 C ATOM 12 CG PRO A 2 -64.301 -69.781 -34.670 1.00 0.00 C ATOM 13 CD PRO A 2 -65.621 -69.312 -34.063 1.00 0.00 C ATOM 0 HA PRO A 2 -66.710 -70.917 -36.468 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -63.981 -71.623 -35.720 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.468 -70.288 -36.747 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.679 -70.259 -33.913 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.735 -68.934 -35.059 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.540 -69.172 -32.985 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.941 -68.359 -34.485 1.00 0.00 H new ATOM 21 N THR A 3 -67.198 -73.258 -36.081 1.00 0.00 N ATOM 22 CA THR A 3 -67.417 -74.695 -35.972 1.00 0.00 C ATOM 23 C THR A 3 -66.663 -75.437 -37.070 1.00 0.00 C ATOM 24 O THR A 3 -65.832 -74.856 -37.768 1.00 0.00 O ATOM 25 CB THR A 3 -68.913 -75.004 -36.079 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.400 -74.461 -37.286 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.661 -74.362 -34.909 1.00 0.00 C ATOM 0 H THR A 3 -67.838 -72.776 -36.712 1.00 0.00 H new ATOM 0 HA THR A 3 -67.045 -75.028 -35.003 1.00 0.00 H new ATOM 0 HB THR A 3 -69.066 -76.083 -36.056 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.725 -74.585 -34.991 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.278 -74.760 -33.970 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.514 -73.282 -34.932 1.00 0.00 H new ATOM 34 N THR A 4 -66.957 -76.725 -37.217 1.00 0.00 N ATOM 35 CA THR A 4 -66.301 -77.538 -38.235 1.00 0.00 C ATOM 36 C THR A 4 -67.305 -78.466 -38.909 1.00 0.00 C ATOM 37 O THR A 4 -68.197 -79.011 -38.259 1.00 0.00 O ATOM 38 CB THR A 4 -65.183 -78.367 -37.598 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.730 -79.124 -36.540 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.104 -77.440 -37.036 1.00 0.00 C ATOM 0 H THR A 4 -67.640 -77.225 -36.649 1.00 0.00 H new ATOM 0 HA THR A 4 -65.877 -76.873 -38.988 1.00 0.00 H new ATOM 0 HB THR A 4 -64.741 -79.022 -38.349 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.311 -78.036 -36.584 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.688 -76.835 -37.842 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.542 -76.787 -36.281 1.00 0.00 H new ATOM 47 N THR A 5 -67.154 -78.641 -40.219 1.00 0.00 N ATOM 48 CA THR A 5 -68.054 -79.507 -40.972 1.00 0.00 C ATOM 49 C THR A 5 -67.480 -80.916 -41.075 1.00 0.00 C ATOM 50 O THR A 5 -66.265 -81.110 -41.027 1.00 0.00 O ATOM 51 CB THR A 5 -68.271 -78.938 -42.376 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.064 -78.358 -42.819 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.353 -77.858 -42.337 1.00 0.00 C ATOM 0 H THR A 5 -66.423 -78.199 -40.777 1.00 0.00 H new ATOM 0 HA THR A 5 -69.008 -79.554 -40.447 1.00 0.00 H new ATOM 0 HB THR A 5 -68.582 -79.737 -43.050 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.503 -77.457 -43.339 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.286 -78.291 -41.976 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.042 -77.056 -41.668 1.00 0.00 H new ATOM 60 N PRO A 6 -68.333 -81.894 -41.214 1.00 0.00 N ATOM 61 CA PRO A 6 -67.921 -83.319 -41.323 1.00 0.00 C ATOM 62 C PRO A 6 -66.740 -83.503 -42.271 1.00 0.00 C ATOM 63 O PRO A 6 -66.827 -83.183 -43.456 1.00 0.00 O ATOM 64 CB PRO A 6 -69.169 -84.040 -41.861 1.00 0.00 C ATOM 65 CG PRO A 6 -70.234 -82.997 -42.039 1.00 0.00 C ATOM 66 CD PRO A 6 -69.785 -81.748 -41.286 1.00 0.00 C ATOM 0 HA PRO A 6 -67.585 -83.713 -40.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.951 -84.534 -42.808 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.498 -84.813 -41.166 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.380 -82.775 -43.096 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.189 -83.354 -41.653 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.071 -80.838 -41.813 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.232 -81.696 -40.293 1.00 0.00 H new ATOM 74 N LEU A 7 -65.637 -84.020 -41.740 1.00 0.00 N ATOM 75 CA LEU A 7 -64.443 -84.242 -42.548 1.00 0.00 C ATOM 76 C LEU A 7 -64.721 -85.265 -43.644 1.00 0.00 C ATOM 77 O LEU A 7 -64.561 -86.469 -43.440 1.00 0.00 O ATOM 78 CB LEU A 7 -63.298 -84.738 -41.663 1.00 0.00 C ATOM 79 CG LEU A 7 -62.804 -83.593 -40.777 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.890 -83.225 -39.765 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.543 -84.035 -40.032 1.00 0.00 C ATOM 0 H LEU A 7 -65.545 -84.291 -40.761 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.160 -83.297 -43.012 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.636 -85.570 -41.045 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.482 -85.111 -42.282 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.577 -82.726 -41.397 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.538 -82.409 -39.134 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.790 -82.912 -40.295 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -64.118 -84.092 -39.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.189 -83.220 -39.400 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.772 -84.902 -39.412 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.768 -84.298 -40.752 1.00 0.00 H new ATOM 93 N LYS A 8 -65.139 -84.779 -44.809 1.00 0.00 N ATOM 94 CA LYS A 8 -65.436 -85.660 -45.931 1.00 0.00 C ATOM 95 C LYS A 8 -65.417 -84.883 -47.243 1.00 0.00 C ATOM 96 O LYS A 8 -64.469 -84.996 -48.021 1.00 0.00 O ATOM 97 CB LYS A 8 -66.810 -86.306 -45.738 1.00 0.00 C ATOM 98 CG LYS A 8 -66.933 -87.528 -46.653 1.00 0.00 C ATOM 99 CD LYS A 8 -66.458 -88.775 -45.904 1.00 0.00 C ATOM 100 CE LYS A 8 -66.515 -89.984 -46.840 1.00 0.00 C ATOM 101 NZ LYS A 8 -65.714 -91.099 -46.262 1.00 0.00 N ATOM 0 H LYS A 8 -65.279 -83.787 -44.999 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.672 -86.436 -45.971 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.941 -86.603 -44.697 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -67.597 -85.587 -45.966 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.968 -87.654 -46.972 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.337 -87.383 -47.554 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -65.440 -88.629 -45.542 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -67.085 -88.948 -45.030 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.549 -90.300 -46.981 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.127 -89.715 -47.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -65.753 -91.921 -46.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -64.726 -90.795 -46.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -66.103 -91.361 -45.334 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.415 -84.095 -47.539 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.938 -76.157 -37.739 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.806 -75.454 -38.200 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.174 -74.770 -39.518 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.028 -74.033 -40.038 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.347 -73.817 -39.279 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.778 -73.276 -40.519 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.501 -74.584 -38.629 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.010 -75.540 -39.546 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.995 -75.298 -37.375 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.123 -76.138 -36.769 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.373 -75.668 -37.250 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.567 -74.255 -41.264 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.068 -75.080 -42.029 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.419 -73.362 -41.724 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.881 -75.862 -39.233 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.566 -73.767 -40.834 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.572 -73.335 -39.450 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.739 -72.320 -41.708 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.568 -73.490 -41.055 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.128 -73.636 -42.738 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.093 -76.076 -35.681 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.656 -74.561 -36.647 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.293 -73.887 -38.356 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.030 -73.008 -38.621 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.462 -75.524 -40.250 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.095 -76.206 -36.864 1.00 0.00 H new HETATM 0 H14 A2G A 10 -72.991 -77.187 -37.032 1.00 0.00 H new HETATM 147 O A2G A 11 -64.566 -81.112 -36.919 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.833 -80.496 -36.855 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.644 -81.179 -35.752 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.967 -80.576 -35.654 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.900 -81.038 -34.422 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.579 -81.779 -33.420 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.475 -81.572 -34.575 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.516 -82.973 -34.803 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.796 -80.883 -35.760 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.401 -81.476 -35.973 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.518 -82.749 -36.589 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.065 -81.290 -35.875 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.040 -82.484 -36.171 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.387 -80.534 -35.792 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.024 -83.185 -35.623 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.141 -82.648 -33.302 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.051 -79.589 -35.412 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.501 -80.108 -34.795 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.395 -79.733 -36.531 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.211 -81.219 -35.990 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.883 -81.568 -35.018 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.712 -79.815 -35.561 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.912 -81.368 -33.664 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.864 -79.987 -34.135 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.764 -82.236 -35.991 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.625 -83.129 -36.727 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.803 -80.812 -36.597 1.00 0.00 H new HETATM 175 O A2G A 12 -66.819 -79.087 -45.022 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.351 -79.199 -43.697 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.880 -78.779 -43.674 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.350 -78.886 -42.320 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.762 -77.338 -44.174 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.390 -76.984 -44.277 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.424 -77.219 -45.547 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.688 -77.978 -46.495 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.856 -77.751 -45.471 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.495 -77.717 -46.861 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.894 -77.507 -46.734 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.318 -79.677 -42.045 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.753 -80.360 -42.899 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.874 -79.724 -40.588 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.031 -78.896 -46.517 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.062 -77.202 -45.175 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.779 -78.344 -41.570 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.581 -78.725 -40.265 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.697 -80.079 -39.968 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.026 -80.402 -40.488 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.303 -78.654 -47.384 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.439 -77.134 -44.787 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.440 -76.173 -45.852 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.259 -76.668 -43.472 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.303 -79.437 -44.324 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.303 -77.484 -47.624 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.050 -76.921 -47.458 1.00 0.00 H new