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 85:sc= 0.0614 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0584 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0455 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.056 USER MOD Single : A 11 A2G O4 : rot 121:sc= 0.981 USER MOD Single : A 11 A2G O6 : rot 42:sc= 0.982 USER MOD Single : A 12 A2G O3 : rot 87:sc= 0.0732 USER MOD Single : A 12 A2G O4 : rot 89:sc= -0.102 USER MOD Single : A 12 A2G O6 : rot -18:sc= 0.29 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.283 -70.488 -37.316 1.00 0.00 C HETATM 2 O ACE A 1 -67.750 -71.151 -38.205 1.00 0.00 O HETATM 3 CH3 ACE A 1 -69.634 -69.816 -37.542 1.00 0.00 C HETATM 0 H1 ACE A 1 -70.356 -70.199 -36.821 1.00 0.00 H new HETATM 0 H2 ACE A 1 -69.530 -68.738 -37.415 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.982 -70.030 -38.552 1.00 0.00 H new ATOM 7 N PRO A 2 -67.729 -70.325 -36.146 1.00 0.00 N ATOM 8 CA PRO A 2 -66.416 -70.920 -35.781 1.00 0.00 C ATOM 9 C PRO A 2 -66.525 -72.418 -35.504 1.00 0.00 C ATOM 10 O PRO A 2 -65.756 -72.970 -34.717 1.00 0.00 O ATOM 11 CB PRO A 2 -65.989 -70.162 -34.514 1.00 0.00 C ATOM 12 CG PRO A 2 -67.071 -69.166 -34.213 1.00 0.00 C ATOM 13 CD PRO A 2 -68.295 -69.553 -35.040 1.00 0.00 C ATOM 0 HA PRO A 2 -65.694 -70.827 -36.592 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.855 -70.850 -33.679 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.034 -69.659 -34.669 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -67.310 -69.170 -33.150 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -66.743 -68.157 -34.463 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.002 -70.144 -34.458 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -68.832 -68.674 -35.397 1.00 0.00 H new ATOM 21 N THR A 3 -67.482 -73.067 -36.157 1.00 0.00 N ATOM 22 CA THR A 3 -67.682 -74.500 -35.973 1.00 0.00 C ATOM 23 C THR A 3 -66.919 -75.288 -37.034 1.00 0.00 C ATOM 24 O THR A 3 -66.684 -74.796 -38.137 1.00 0.00 O ATOM 25 CB THR A 3 -69.173 -74.835 -36.060 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.672 -74.359 -37.290 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.926 -74.146 -34.922 1.00 0.00 C ATOM 0 H THR A 3 -68.127 -72.628 -36.814 1.00 0.00 H new ATOM 0 HA THR A 3 -67.304 -74.777 -34.989 1.00 0.00 H new ATOM 0 HB THR A 3 -69.310 -75.914 -35.984 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.987 -74.388 -34.989 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.535 -74.491 -33.965 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.794 -73.067 -35.000 1.00 0.00 H new ATOM 34 N THR A 4 -66.535 -76.514 -36.691 1.00 0.00 N ATOM 35 CA THR A 4 -65.799 -77.359 -37.622 1.00 0.00 C ATOM 36 C THR A 4 -66.728 -78.384 -38.266 1.00 0.00 C ATOM 37 O THR A 4 -67.628 -78.915 -37.616 1.00 0.00 O ATOM 38 CB THR A 4 -64.669 -78.084 -36.888 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.222 -78.806 -35.809 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.670 -77.065 -36.338 1.00 0.00 C ATOM 0 H THR A 4 -66.720 -76.941 -35.783 1.00 0.00 H new ATOM 0 HA THR A 4 -65.378 -76.725 -38.403 1.00 0.00 H new ATOM 0 HB THR A 4 -64.159 -78.756 -37.578 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.868 -77.587 -35.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.251 -76.486 -37.161 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.178 -76.395 -35.644 1.00 0.00 H new ATOM 47 N THR A 5 -66.504 -78.656 -39.548 1.00 0.00 N ATOM 48 CA THR A 5 -67.327 -79.618 -40.269 1.00 0.00 C ATOM 49 C THR A 5 -66.692 -81.005 -40.228 1.00 0.00 C ATOM 50 O THR A 5 -65.487 -81.142 -40.016 1.00 0.00 O ATOM 51 CB THR A 5 -67.495 -79.177 -41.725 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.217 -78.949 -42.277 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.296 -77.874 -41.782 1.00 0.00 C ATOM 0 H THR A 5 -65.765 -78.227 -40.105 1.00 0.00 H new ATOM 0 HA THR A 5 -68.304 -79.662 -39.787 1.00 0.00 H new ATOM 0 HB THR A 5 -68.021 -79.951 -42.283 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.413 -77.564 -42.820 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.279 -78.031 -41.337 1.00 0.00 H new ATOM 0 HG23 THR A 5 -67.768 -77.098 -41.229 1.00 0.00 H new ATOM 60 N PRO A 6 -67.481 -82.025 -40.426 1.00 0.00 N ATOM 61 CA PRO A 6 -67.004 -83.434 -40.413 1.00 0.00 C ATOM 62 C PRO A 6 -66.245 -83.792 -41.688 1.00 0.00 C ATOM 63 O PRO A 6 -66.251 -83.036 -42.659 1.00 0.00 O ATOM 64 CB PRO A 6 -68.287 -84.272 -40.288 1.00 0.00 C ATOM 65 CG PRO A 6 -69.437 -83.310 -40.232 1.00 0.00 C ATOM 66 CD PRO A 6 -68.918 -81.947 -40.685 1.00 0.00 C ATOM 0 HA PRO A 6 -66.302 -83.613 -39.599 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.390 -84.947 -41.137 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.258 -84.890 -39.391 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.249 -83.645 -40.878 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.838 -83.251 -39.220 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.126 -81.769 -41.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.383 -81.135 -40.126 1.00 0.00 H new ATOM 74 N LEU A 7 -65.594 -84.950 -41.677 1.00 0.00 N ATOM 75 CA LEU A 7 -64.833 -85.399 -42.837 1.00 0.00 C ATOM 76 C LEU A 7 -65.757 -85.615 -44.032 1.00 0.00 C ATOM 77 O LEU A 7 -66.973 -85.723 -43.878 1.00 0.00 O ATOM 78 CB LEU A 7 -64.104 -86.704 -42.512 1.00 0.00 C ATOM 79 CG LEU A 7 -62.853 -86.398 -41.687 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.852 -85.623 -42.544 1.00 0.00 C ATOM 81 CD2 LEU A 7 -63.240 -85.556 -40.469 1.00 0.00 C ATOM 0 H LEU A 7 -65.578 -85.591 -40.884 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.104 -84.629 -43.089 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -64.763 -87.373 -41.958 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.829 -87.218 -43.433 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.400 -87.332 -41.355 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.961 -85.405 -41.955 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.576 -86.222 -43.412 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.304 -84.689 -42.876 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.349 -85.337 -39.880 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -63.694 -84.622 -40.801 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -63.953 -86.108 -39.857 1.00 0.00 H new ATOM 93 N LYS A 8 -65.171 -85.675 -45.223 1.00 0.00 N ATOM 94 CA LYS A 8 -65.951 -85.878 -46.439 1.00 0.00 C ATOM 95 C LYS A 8 -66.310 -87.351 -46.605 1.00 0.00 C ATOM 96 O LYS A 8 -65.431 -88.184 -46.825 1.00 0.00 O ATOM 97 CB LYS A 8 -65.155 -85.404 -47.656 1.00 0.00 C ATOM 98 CG LYS A 8 -66.116 -85.090 -48.804 1.00 0.00 C ATOM 99 CD LYS A 8 -66.575 -83.634 -48.702 1.00 0.00 C ATOM 100 CE LYS A 8 -67.956 -83.487 -49.343 1.00 0.00 C ATOM 101 NZ LYS A 8 -68.278 -82.041 -49.506 1.00 0.00 N ATOM 0 H LYS A 8 -64.166 -85.587 -45.372 1.00 0.00 H new ATOM 0 HA LYS A 8 -66.871 -85.298 -46.359 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.574 -84.518 -47.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.445 -86.173 -47.962 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.624 -85.261 -49.761 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.977 -85.757 -48.765 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -66.613 -83.326 -47.657 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -65.860 -82.980 -49.201 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.974 -83.986 -50.312 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -68.710 -83.970 -48.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -69.217 -81.941 -49.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.278 -81.578 -48.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -67.564 -81.593 -50.115 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.557 -87.723 -46.513 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.312 -75.991 -37.591 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.148 -75.397 -38.117 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.491 -74.799 -39.484 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.311 -74.178 -40.071 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.603 -73.763 -39.312 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.018 -73.298 -40.589 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.792 -74.404 -38.592 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.370 -75.399 -39.424 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.312 -75.045 -37.288 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.479 -75.763 -36.607 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.678 -75.035 -36.829 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.838 -74.575 -41.248 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.355 -75.476 -41.908 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.624 -73.818 -41.776 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.987 -76.273 -39.202 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.694 -73.906 -40.955 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.839 -73.425 -39.570 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.875 -72.764 -41.893 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.798 -73.918 -41.071 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.329 -74.231 -42.741 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.289 -75.854 -35.538 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.920 -74.275 -36.624 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.537 -73.640 -38.369 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.231 -72.925 -38.723 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.831 -75.590 -40.152 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.426 -75.496 -36.394 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.577 -76.775 -37.001 1.00 0.00 H new HETATM 147 O A2G A 11 -63.956 -80.765 -35.886 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.237 -80.197 -36.042 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.174 -80.843 -35.020 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.517 -80.288 -35.150 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.634 -80.589 -33.612 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.426 -81.293 -32.666 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.185 -81.074 -33.526 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.150 -82.487 -33.662 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.366 -80.433 -34.649 1.00 0.00 C HETATM 156 C6 A2G A 11 -61.938 -80.983 -34.623 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.935 -82.317 -35.109 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.569 -81.075 -35.354 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.482 -82.300 -35.444 1.00 0.00 O HETATM 160 C8 A2G A 11 -69.916 -80.375 -35.496 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.592 -82.728 -34.431 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.006 -82.155 -32.465 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.651 -79.279 -35.083 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.132 -79.814 -34.587 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.883 -79.692 -36.345 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.697 -81.118 -35.659 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.544 -80.954 -33.607 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.344 -79.352 -34.514 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.763 -80.791 -32.561 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.673 -79.521 -33.395 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.224 -81.917 -35.201 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.529 -82.384 -35.886 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.286 -80.360 -35.235 1.00 0.00 H new HETATM 175 O A2G A 12 -66.646 -79.309 -44.545 1.00 0.00 O HETATM 176 C1 A2G A 12 -65.958 -79.762 -43.401 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.457 -79.716 -43.694 1.00 0.00 C HETATM 178 N2 A2G A 12 -63.705 -80.178 -42.532 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.052 -78.283 -44.046 1.00 0.00 C HETATM 180 O3 A2G A 12 -62.694 -78.265 -44.462 1.00 0.00 O HETATM 181 C4 A2G A 12 -64.938 -77.762 -45.181 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.657 -78.484 -46.370 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.412 -77.945 -44.811 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.295 -77.516 -45.984 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.559 -78.155 -45.884 1.00 0.00 O HETATM 186 C7 A2G A 12 -62.839 -81.180 -42.629 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.617 -81.775 -43.685 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.072 -81.533 -41.359 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.234 -79.275 -46.417 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.644 -78.452 -45.423 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -63.847 -79.724 -41.630 1.00 0.00 H new HETATM 0 H8B A2G A 12 -61.495 -80.669 -41.030 1.00 0.00 H new HETATM 0 H8A A2G A 12 -62.775 -81.819 -40.577 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.397 -82.364 -41.561 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.817 -77.778 -46.928 1.00 0.00 H new HETATM 0 H5 A2G A 12 -66.646 -77.339 -43.936 1.00 0.00 H new HETATM 0 H4 A2G A 12 -64.734 -76.703 -45.340 1.00 0.00 H new HETATM 0 H3 A2G A 12 -64.175 -77.647 -43.169 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.234 -80.371 -44.536 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.489 -78.926 -45.284 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.422 -76.433 -45.981 1.00 0.00 H new