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 97:sc= 0.0569 USER MOD Single : A 10 A2G O4 : rot -169:sc= 0.518 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.36 USER MOD Single : A 11 A2G O3 : rot 94:sc= 0.061 USER MOD Single : A 11 A2G O4 : rot 135:sc= 0.475 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.416 USER MOD Single : A 12 A2G O3 : rot 93:sc= 0.0481 USER MOD Single : A 12 A2G O4 : rot 90:sc= 0.0616 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -67.440 -70.647 -33.159 1.00 0.00 C HETATM 2 O ACE A 1 -68.377 -71.394 -33.440 1.00 0.00 O HETATM 3 CH3 ACE A 1 -67.469 -69.799 -31.892 1.00 0.00 C HETATM 0 H1 ACE A 1 -66.624 -70.064 -31.257 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.406 -68.744 -32.159 1.00 0.00 H new HETATM 0 H3 ACE A 1 -68.399 -69.982 -31.353 1.00 0.00 H new ATOM 7 N PRO A 2 -66.385 -70.542 -33.920 1.00 0.00 N ATOM 8 CA PRO A 2 -66.219 -71.306 -35.184 1.00 0.00 C ATOM 9 C PRO A 2 -66.617 -72.771 -35.023 1.00 0.00 C ATOM 10 O PRO A 2 -66.666 -73.291 -33.908 1.00 0.00 O ATOM 11 CB PRO A 2 -64.723 -71.180 -35.516 1.00 0.00 C ATOM 12 CG PRO A 2 -64.101 -70.354 -34.427 1.00 0.00 C ATOM 13 CD PRO A 2 -65.234 -69.681 -33.655 1.00 0.00 C ATOM 0 HA PRO A 2 -66.861 -70.917 -35.975 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.255 -72.163 -35.569 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.582 -70.707 -36.488 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.505 -70.981 -33.764 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.429 -69.607 -34.849 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.014 -69.622 -32.589 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.406 -68.662 -34.002 1.00 0.00 H new ATOM 21 N THR A 3 -66.902 -73.429 -36.141 1.00 0.00 N ATOM 22 CA THR A 3 -67.296 -74.833 -36.109 1.00 0.00 C ATOM 23 C THR A 3 -66.787 -75.563 -37.349 1.00 0.00 C ATOM 24 O THR A 3 -66.628 -74.963 -38.412 1.00 0.00 O ATOM 25 CB THR A 3 -68.820 -74.946 -36.036 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.375 -74.243 -37.125 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.324 -74.321 -34.734 1.00 0.00 C ATOM 0 H THR A 3 -66.868 -73.017 -37.074 1.00 0.00 H new ATOM 0 HA THR A 3 -66.855 -75.294 -35.225 1.00 0.00 H new ATOM 0 HB THR A 3 -69.112 -75.996 -36.069 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.410 -74.404 -34.687 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.883 -74.843 -33.885 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.039 -73.269 -34.701 1.00 0.00 H new ATOM 34 N THR A 4 -66.537 -76.860 -37.205 1.00 0.00 N ATOM 35 CA THR A 4 -66.048 -77.663 -38.319 1.00 0.00 C ATOM 36 C THR A 4 -67.183 -78.478 -38.934 1.00 0.00 C ATOM 37 O THR A 4 -68.037 -79.003 -38.221 1.00 0.00 O ATOM 38 CB THR A 4 -64.942 -78.605 -37.840 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.440 -79.376 -36.768 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.744 -77.792 -37.349 1.00 0.00 C ATOM 0 H THR A 4 -66.664 -77.375 -36.334 1.00 0.00 H new ATOM 0 HA THR A 4 -65.648 -76.990 -39.077 1.00 0.00 H new ATOM 0 HB THR A 4 -64.629 -79.249 -38.662 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.960 -78.469 -37.009 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.364 -77.176 -38.164 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.053 -77.151 -36.523 1.00 0.00 H new ATOM 47 N THR A 5 -67.183 -78.579 -40.259 1.00 0.00 N ATOM 48 CA THR A 5 -68.217 -79.336 -40.955 1.00 0.00 C ATOM 49 C THR A 5 -67.760 -80.770 -41.204 1.00 0.00 C ATOM 50 O THR A 5 -66.563 -81.042 -41.304 1.00 0.00 O ATOM 51 CB THR A 5 -68.547 -78.669 -42.293 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.360 -78.124 -42.829 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.554 -77.540 -42.068 1.00 0.00 C ATOM 0 H THR A 5 -66.486 -78.151 -40.868 1.00 0.00 H new ATOM 0 HA THR A 5 -69.107 -79.353 -40.326 1.00 0.00 H new ATOM 0 HB THR A 5 -68.972 -79.404 -42.977 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.788 -77.066 -43.021 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.466 -77.947 -41.632 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.127 -76.801 -41.391 1.00 0.00 H new ATOM 60 N PRO A 6 -68.688 -81.681 -41.304 1.00 0.00 N ATOM 61 CA PRO A 6 -68.390 -83.119 -41.542 1.00 0.00 C ATOM 62 C PRO A 6 -67.335 -83.311 -42.627 1.00 0.00 C ATOM 63 O PRO A 6 -67.582 -83.039 -43.802 1.00 0.00 O ATOM 64 CB PRO A 6 -69.734 -83.723 -41.976 1.00 0.00 C ATOM 65 CG PRO A 6 -70.739 -82.608 -41.973 1.00 0.00 C ATOM 66 CD PRO A 6 -70.127 -81.440 -41.202 1.00 0.00 C ATOM 0 HA PRO A 6 -67.980 -83.597 -40.652 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.654 -84.167 -42.968 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.038 -84.517 -41.294 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.983 -82.309 -42.992 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.669 -82.931 -41.505 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.405 -80.481 -41.639 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.459 -81.426 -40.164 1.00 0.00 H new ATOM 74 N LEU A 7 -66.158 -83.782 -42.227 1.00 0.00 N ATOM 75 CA LEU A 7 -65.074 -84.008 -43.177 1.00 0.00 C ATOM 76 C LEU A 7 -65.465 -85.078 -44.191 1.00 0.00 C ATOM 77 O LEU A 7 -66.614 -85.517 -44.234 1.00 0.00 O ATOM 78 CB LEU A 7 -63.811 -84.444 -42.432 1.00 0.00 C ATOM 79 CG LEU A 7 -63.643 -83.596 -41.170 1.00 0.00 C ATOM 80 CD1 LEU A 7 -64.066 -84.411 -39.948 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.177 -83.184 -41.026 1.00 0.00 C ATOM 0 H LEU A 7 -65.931 -84.013 -41.260 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.879 -83.076 -43.707 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.878 -85.499 -42.167 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.939 -84.332 -43.077 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.266 -82.705 -41.245 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.946 -83.807 -39.049 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -65.110 -84.706 -40.051 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -63.443 -85.302 -39.872 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.056 -82.580 -40.127 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.554 -84.075 -40.951 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.875 -82.603 -41.897 1.00 0.00 H new ATOM 93 N LYS A 8 -64.500 -85.493 -45.006 1.00 0.00 N ATOM 94 CA LYS A 8 -64.754 -86.512 -46.018 1.00 0.00 C ATOM 95 C LYS A 8 -66.075 -86.242 -46.732 1.00 0.00 C ATOM 96 O LYS A 8 -67.116 -86.759 -46.327 1.00 0.00 O ATOM 97 CB LYS A 8 -64.797 -87.896 -45.366 1.00 0.00 C ATOM 98 CG LYS A 8 -63.479 -88.158 -44.637 1.00 0.00 C ATOM 99 CD LYS A 8 -62.731 -89.301 -45.325 1.00 0.00 C ATOM 100 CE LYS A 8 -63.501 -90.608 -45.126 1.00 0.00 C ATOM 101 NZ LYS A 8 -62.699 -91.532 -44.275 1.00 0.00 N ATOM 0 H LYS A 8 -63.542 -85.143 -44.986 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.946 -86.480 -46.749 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.630 -87.954 -44.665 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.964 -88.662 -46.124 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -62.866 -87.257 -44.637 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -63.672 -88.412 -43.595 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.621 -89.090 -46.389 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -61.726 -89.392 -44.913 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -64.464 -90.407 -44.656 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -63.707 -91.072 -46.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -63.222 -92.421 -44.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.791 -91.732 -44.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -62.524 -91.089 -43.351 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.093 -85.460 -47.777 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.163 -75.652 -37.640 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.945 -75.101 -38.088 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.225 -74.284 -39.351 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.989 -73.690 -39.847 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.240 -73.185 -39.027 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.610 -72.515 -40.223 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.483 -73.807 -38.386 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.153 -74.617 -39.341 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.065 -74.667 -37.192 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.295 -75.359 -36.599 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.471 -74.699 -37.044 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.513 -73.997 -41.049 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.073 -74.784 -41.811 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.277 -73.223 -41.498 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.031 -74.877 -38.991 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.446 -72.895 -40.566 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.481 -73.027 -39.261 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.505 -72.158 -41.527 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.462 -73.400 -40.796 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.979 -73.557 -42.492 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.245 -75.342 -35.510 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.599 -74.038 -36.433 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.152 -73.016 -38.047 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.793 -72.473 -38.334 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.632 -74.938 -40.122 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.258 -75.143 -36.666 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.317 -76.406 -36.901 1.00 0.00 H new HETATM 147 O A2G A 11 -64.478 -81.419 -37.359 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.680 -80.716 -37.133 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.427 -81.400 -35.985 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.676 -80.700 -35.715 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.543 -81.397 -34.735 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.172 -82.151 -33.710 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.186 -82.022 -35.066 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.359 -83.399 -35.365 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.580 -81.311 -36.278 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.261 -81.982 -36.665 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.528 -83.122 -37.468 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.851 -81.295 -35.896 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.962 -82.453 -36.296 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.086 -80.454 -35.588 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.848 -83.626 -36.170 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.838 -83.072 -33.730 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.648 -79.737 -35.381 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.064 -80.144 -34.543 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.094 -79.572 -36.228 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.983 -81.044 -35.772 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.713 -82.275 -35.769 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.398 -80.264 -36.035 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.519 -81.917 -34.210 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.397 -80.371 -34.397 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.657 -82.428 -36.264 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.683 -83.552 -37.717 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.630 -81.280 -37.210 1.00 0.00 H new HETATM 175 O A2G A 12 -67.427 -78.714 -45.089 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.800 -78.929 -43.845 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.320 -78.562 -43.988 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.621 -78.780 -42.727 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.206 -77.096 -44.408 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.845 -76.777 -44.653 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.021 -76.872 -45.682 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.440 -77.604 -46.751 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.455 -77.352 -45.455 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.261 -77.206 -46.748 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.632 -77.466 -46.482 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.432 -79.374 -42.703 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.859 -79.762 -43.720 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.865 -79.685 -41.322 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.837 -78.499 -46.788 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.645 -76.905 -45.604 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.049 -78.473 -41.854 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.751 -78.759 -40.759 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.545 -80.351 -40.791 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.894 -80.168 -41.428 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.888 -77.899 -47.502 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.917 -76.756 -44.668 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.026 -75.811 -45.931 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.588 -76.457 -43.612 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.862 -79.195 -44.748 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.149 -77.371 -47.309 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.142 -76.201 -47.152 1.00 0.00 H new