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 92:sc= 0.0565 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0793 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0528 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0534 USER MOD Single : A 11 A2G O4 : rot 176:sc= 1.1 USER MOD Single : A 11 A2G O6 : rot 34:sc= 0.829 USER MOD Single : A 12 A2G O3 : rot 97:sc= 0.0529 USER MOD Single : A 12 A2G O4 : rot 85:sc= 0.0674 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.359 -70.311 -34.636 1.00 0.00 C HETATM 2 O ACE A 1 -69.073 -71.267 -34.938 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.843 -69.253 -33.650 1.00 0.00 C HETATM 0 H1 ACE A 1 -68.169 -69.218 -32.794 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.858 -68.279 -34.139 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.848 -69.504 -33.311 1.00 0.00 H new ATOM 7 N PRO A 2 -67.164 -70.152 -35.136 1.00 0.00 N ATOM 8 CA PRO A 2 -66.560 -71.102 -36.109 1.00 0.00 C ATOM 9 C PRO A 2 -66.778 -72.556 -35.700 1.00 0.00 C ATOM 10 O PRO A 2 -66.764 -72.886 -34.514 1.00 0.00 O ATOM 11 CB PRO A 2 -65.063 -70.753 -36.107 1.00 0.00 C ATOM 12 CG PRO A 2 -64.877 -69.626 -35.134 1.00 0.00 C ATOM 13 CD PRO A 2 -66.257 -69.049 -34.829 1.00 0.00 C ATOM 0 HA PRO A 2 -67.014 -71.009 -37.095 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.466 -71.617 -35.815 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.734 -70.460 -37.104 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.401 -69.983 -34.221 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.226 -68.860 -35.555 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -66.341 -68.739 -33.788 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.470 -68.172 -35.441 1.00 0.00 H new ATOM 21 N THR A 3 -66.980 -73.420 -36.689 1.00 0.00 N ATOM 22 CA THR A 3 -67.200 -74.837 -36.420 1.00 0.00 C ATOM 23 C THR A 3 -66.606 -75.692 -37.534 1.00 0.00 C ATOM 24 O THR A 3 -66.313 -75.196 -38.622 1.00 0.00 O ATOM 25 CB THR A 3 -68.699 -75.119 -36.301 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.393 -74.235 -37.153 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.160 -74.881 -34.862 1.00 0.00 C ATOM 0 H THR A 3 -66.996 -73.167 -37.677 1.00 0.00 H new ATOM 0 HA THR A 3 -66.707 -75.091 -35.481 1.00 0.00 H new ATOM 0 HB THR A 3 -68.899 -76.154 -36.578 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.228 -75.083 -34.784 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.615 -75.545 -34.191 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.966 -73.845 -34.584 1.00 0.00 H new ATOM 34 N THR A 4 -66.430 -76.980 -37.255 1.00 0.00 N ATOM 35 CA THR A 4 -65.870 -77.896 -38.241 1.00 0.00 C ATOM 36 C THR A 4 -66.975 -78.720 -38.895 1.00 0.00 C ATOM 37 O THR A 4 -67.918 -79.150 -38.230 1.00 0.00 O ATOM 38 CB THR A 4 -64.860 -78.831 -37.572 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.498 -79.490 -36.500 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.686 -78.019 -37.024 1.00 0.00 C ATOM 0 H THR A 4 -66.665 -77.410 -36.361 1.00 0.00 H new ATOM 0 HA THR A 4 -65.367 -77.309 -39.010 1.00 0.00 H new ATOM 0 HB THR A 4 -64.492 -79.553 -38.301 1.00 0.00 H new ATOM 0 HG21 THR A 4 -62.970 -78.690 -36.549 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.198 -77.488 -37.841 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.052 -77.300 -36.291 1.00 0.00 H new ATOM 47 N THR A 5 -66.851 -78.937 -40.200 1.00 0.00 N ATOM 48 CA THR A 5 -67.845 -79.712 -40.933 1.00 0.00 C ATOM 49 C THR A 5 -67.427 -81.177 -41.018 1.00 0.00 C ATOM 50 O THR A 5 -66.241 -81.500 -40.956 1.00 0.00 O ATOM 51 CB THR A 5 -68.014 -79.145 -42.344 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.795 -78.555 -42.741 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.104 -78.072 -42.345 1.00 0.00 C ATOM 0 H THR A 5 -66.078 -78.590 -40.768 1.00 0.00 H new ATOM 0 HA THR A 5 -68.793 -79.647 -40.400 1.00 0.00 H new ATOM 0 HB THR A 5 -68.294 -79.946 -43.029 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.220 -77.672 -43.352 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.047 -78.511 -42.018 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.823 -77.268 -41.665 1.00 0.00 H new ATOM 60 N PRO A 6 -68.379 -82.058 -41.159 1.00 0.00 N ATOM 61 CA PRO A 6 -68.124 -83.520 -41.249 1.00 0.00 C ATOM 62 C PRO A 6 -66.958 -83.841 -42.182 1.00 0.00 C ATOM 63 O PRO A 6 -67.114 -83.857 -43.403 1.00 0.00 O ATOM 64 CB PRO A 6 -69.436 -84.107 -41.795 1.00 0.00 C ATOM 65 CG PRO A 6 -70.380 -82.957 -41.996 1.00 0.00 C ATOM 66 CD PRO A 6 -69.807 -81.756 -41.248 1.00 0.00 C ATOM 0 HA PRO A 6 -67.845 -83.938 -40.282 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.262 -84.632 -42.734 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.854 -84.832 -41.097 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.489 -82.731 -43.057 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.372 -83.205 -41.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.988 -80.825 -41.786 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.256 -81.646 -40.261 1.00 0.00 H new ATOM 74 N LEU A 7 -65.792 -84.095 -41.598 1.00 0.00 N ATOM 75 CA LEU A 7 -64.608 -84.417 -42.386 1.00 0.00 C ATOM 76 C LEU A 7 -64.815 -85.717 -43.157 1.00 0.00 C ATOM 77 O LEU A 7 -64.795 -86.803 -42.578 1.00 0.00 O ATOM 78 CB LEU A 7 -63.391 -84.553 -41.469 1.00 0.00 C ATOM 79 CG LEU A 7 -62.351 -83.496 -41.840 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.203 -83.532 -40.830 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.806 -83.788 -43.240 1.00 0.00 C ATOM 0 H LEU A 7 -65.642 -84.084 -40.589 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.437 -83.609 -43.098 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.692 -84.433 -40.428 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.961 -85.550 -41.563 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.815 -82.510 -41.827 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.462 -82.778 -41.095 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.590 -83.326 -39.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.738 -84.518 -40.842 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.064 -83.035 -43.506 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.342 -84.774 -43.251 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.623 -83.763 -43.961 1.00 0.00 H new ATOM 93 N LYS A 8 -65.013 -85.598 -44.465 1.00 0.00 N ATOM 94 CA LYS A 8 -65.223 -86.771 -45.306 1.00 0.00 C ATOM 95 C LYS A 8 -63.893 -87.444 -45.628 1.00 0.00 C ATOM 96 O LYS A 8 -63.629 -88.553 -45.164 1.00 0.00 O ATOM 97 CB LYS A 8 -65.919 -86.364 -46.606 1.00 0.00 C ATOM 98 CG LYS A 8 -66.347 -87.618 -47.371 1.00 0.00 C ATOM 99 CD LYS A 8 -65.845 -87.533 -48.814 1.00 0.00 C ATOM 100 CE LYS A 8 -66.280 -88.783 -49.581 1.00 0.00 C ATOM 101 NZ LYS A 8 -65.991 -88.601 -51.032 1.00 0.00 N ATOM 0 H LYS A 8 -65.033 -84.708 -44.963 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.852 -87.476 -44.763 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.789 -85.745 -46.387 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -65.246 -85.764 -47.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.944 -88.507 -46.887 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.433 -87.712 -47.358 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -66.243 -86.640 -49.297 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.759 -87.445 -48.828 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.752 -89.658 -49.201 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -67.345 -88.963 -49.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -66.287 -89.451 -51.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -66.514 -87.776 -51.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -64.971 -88.449 -51.166 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.034 -86.835 -46.399 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.617 -74.714 -36.632 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.610 -74.776 -37.617 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.070 -73.955 -38.823 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.059 -73.997 -39.873 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.314 -72.510 -38.383 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.864 -71.773 -39.465 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.291 -72.494 -37.206 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.565 -72.944 -37.641 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.774 -73.417 -36.101 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.789 -73.473 -34.958 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.385 -72.195 -34.791 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.349 -74.450 -41.088 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.467 -74.857 -41.403 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.190 -74.510 -42.078 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.607 -73.921 -37.575 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.842 -71.801 -39.416 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.113 -73.673 -39.671 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.781 -73.510 -42.220 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.413 -75.168 -41.689 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.547 -74.895 -43.033 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.297 -73.780 -34.035 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.823 -73.040 -35.725 1.00 0.00 H new HETATM 0 H4 A2G A 10 -72.377 -71.478 -36.820 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.370 -72.058 -38.078 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.995 -74.375 -39.218 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.037 -72.231 -34.060 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.555 -74.218 -35.174 1.00 0.00 H new HETATM 147 O A2G A 11 -64.567 -81.616 -36.750 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.751 -80.849 -36.776 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.694 -81.389 -35.699 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.937 -80.628 -35.693 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.008 -81.287 -34.335 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.822 -81.903 -33.348 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.652 -81.994 -34.392 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.852 -83.387 -34.576 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.835 -81.437 -35.559 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.514 -82.201 -35.675 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.779 -83.592 -35.770 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.113 -81.233 -35.827 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.229 -82.451 -35.962 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.343 -80.332 -35.777 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.985 -83.831 -34.682 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.560 -82.842 -33.247 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.904 -79.614 -35.584 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.378 -79.817 -34.817 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.289 -79.598 -36.581 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.242 -80.937 -35.897 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.887 -81.998 -34.807 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.632 -80.379 -35.390 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.114 -81.825 -33.459 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.860 -80.238 -34.080 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.929 -82.432 -35.911 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.612 -83.733 -36.266 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.963 -81.864 -36.553 1.00 0.00 H new HETATM 175 O A2G A 12 -66.607 -79.249 -44.962 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.082 -79.356 -43.657 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.630 -78.873 -43.685 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.043 -78.972 -42.354 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.593 -77.423 -44.171 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.243 -77.009 -44.323 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.314 -77.317 -45.516 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.584 -78.033 -46.502 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.718 -77.911 -45.391 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.412 -77.888 -46.755 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.819 -77.933 -46.570 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.024 -79.790 -42.112 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.518 -80.505 -42.977 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.535 -79.846 -40.669 1.00 0.00 C HETATM 0 HO4 A2G A 12 -64.843 -78.978 -46.479 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.977 -77.098 -45.262 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.421 -78.404 -41.596 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.205 -78.855 -40.358 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.347 -80.178 -40.022 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.702 -80.545 -40.594 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.086 -78.737 -47.355 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.299 -77.328 -44.676 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.387 -76.269 -45.807 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.089 -76.783 -43.442 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.052 -79.499 -44.365 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.264 -77.917 -47.443 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.135 -76.986 -47.301 1.00 0.00 H new