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 100:sc= 0.0477 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0582 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.058 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0648 USER MOD Single : A 11 A2G O4 : rot 121:sc= 0.988 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.246 USER MOD Single : A 12 A2G O3 : rot 84:sc= 0.0559 USER MOD Single : A 12 A2G O4 : rot 94:sc= -0.0775 USER MOD Single : A 12 A2G O6 : rot -20:sc= 0.433 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.056 -70.258 -33.403 1.00 0.00 C HETATM 2 O ACE A 1 -68.891 -71.137 -33.616 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.180 -69.334 -32.197 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.301 -69.444 -31.562 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.256 -68.301 -32.536 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.073 -69.595 -31.629 1.00 0.00 H new ATOM 7 N PRO A 2 -67.030 -70.072 -34.189 1.00 0.00 N ATOM 8 CA PRO A 2 -66.779 -70.895 -35.403 1.00 0.00 C ATOM 9 C PRO A 2 -66.983 -72.384 -35.136 1.00 0.00 C ATOM 10 O PRO A 2 -67.056 -72.814 -33.986 1.00 0.00 O ATOM 11 CB PRO A 2 -65.315 -70.602 -35.768 1.00 0.00 C ATOM 12 CG PRO A 2 -64.793 -69.632 -34.748 1.00 0.00 C ATOM 13 CD PRO A 2 -65.996 -69.056 -34.005 1.00 0.00 C ATOM 0 HA PRO A 2 -67.473 -70.648 -36.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.726 -71.519 -35.765 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.245 -70.182 -36.771 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.117 -70.132 -34.054 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.224 -68.837 -35.231 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.776 -68.894 -32.950 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.300 -68.094 -34.418 1.00 0.00 H new ATOM 21 N THR A 3 -67.076 -73.164 -36.210 1.00 0.00 N ATOM 22 CA THR A 3 -67.273 -74.603 -36.079 1.00 0.00 C ATOM 23 C THR A 3 -66.557 -75.345 -37.204 1.00 0.00 C ATOM 24 O THR A 3 -65.785 -74.753 -37.958 1.00 0.00 O ATOM 25 CB THR A 3 -68.767 -74.931 -36.118 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.318 -74.386 -37.298 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.467 -74.307 -34.911 1.00 0.00 C ATOM 0 H THR A 3 -67.019 -72.827 -37.171 1.00 0.00 H new ATOM 0 HA THR A 3 -66.856 -74.924 -35.124 1.00 0.00 H new ATOM 0 HB THR A 3 -68.904 -76.012 -36.096 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.530 -74.544 -34.944 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.035 -74.706 -33.993 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.336 -73.225 -34.933 1.00 0.00 H new ATOM 34 N THR A 4 -66.819 -76.644 -37.310 1.00 0.00 N ATOM 35 CA THR A 4 -66.193 -77.457 -38.345 1.00 0.00 C ATOM 36 C THR A 4 -67.206 -78.421 -38.955 1.00 0.00 C ATOM 37 O THR A 4 -68.067 -78.956 -38.254 1.00 0.00 O ATOM 38 CB THR A 4 -65.025 -78.248 -37.754 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.498 -79.000 -36.658 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.943 -77.285 -37.262 1.00 0.00 C ATOM 0 H THR A 4 -67.456 -77.153 -36.697 1.00 0.00 H new ATOM 0 HA THR A 4 -65.823 -76.794 -39.127 1.00 0.00 H new ATOM 0 HB THR A 4 -64.606 -78.905 -38.516 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.113 -77.854 -36.842 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.584 -76.683 -38.097 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.359 -76.631 -36.496 1.00 0.00 H new ATOM 47 N THR A 5 -67.098 -78.639 -40.261 1.00 0.00 N ATOM 48 CA THR A 5 -68.011 -79.541 -40.954 1.00 0.00 C ATOM 49 C THR A 5 -67.420 -80.946 -41.031 1.00 0.00 C ATOM 50 O THR A 5 -66.202 -81.118 -41.047 1.00 0.00 O ATOM 51 CB THR A 5 -68.286 -79.022 -42.367 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.079 -78.537 -42.911 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.298 -77.877 -42.311 1.00 0.00 C ATOM 0 H THR A 5 -66.393 -78.207 -40.858 1.00 0.00 H new ATOM 0 HA THR A 5 -68.946 -79.582 -40.395 1.00 0.00 H new ATOM 0 HB THR A 5 -68.686 -79.828 -42.981 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.490 -77.511 -43.320 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.229 -78.235 -41.872 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.897 -77.067 -41.702 1.00 0.00 H new ATOM 60 N PRO A 6 -68.263 -81.940 -41.079 1.00 0.00 N ATOM 61 CA PRO A 6 -67.834 -83.363 -41.151 1.00 0.00 C ATOM 62 C PRO A 6 -66.707 -83.570 -42.159 1.00 0.00 C ATOM 63 O PRO A 6 -66.860 -83.280 -43.345 1.00 0.00 O ATOM 64 CB PRO A 6 -69.098 -84.124 -41.585 1.00 0.00 C ATOM 65 CG PRO A 6 -70.189 -83.106 -41.743 1.00 0.00 C ATOM 66 CD PRO A 6 -69.720 -81.819 -41.070 1.00 0.00 C ATOM 0 HA PRO A 6 -67.437 -83.711 -40.197 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.927 -84.654 -42.522 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.373 -84.872 -40.841 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.400 -82.931 -42.798 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.113 -83.461 -41.288 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.053 -80.936 -41.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.109 -81.732 -40.056 1.00 0.00 H new ATOM 74 N LEU A 7 -65.574 -84.073 -41.678 1.00 0.00 N ATOM 75 CA LEU A 7 -64.427 -84.315 -42.545 1.00 0.00 C ATOM 76 C LEU A 7 -64.757 -85.386 -43.582 1.00 0.00 C ATOM 77 O LEU A 7 -63.866 -86.068 -44.088 1.00 0.00 O ATOM 78 CB LEU A 7 -63.226 -84.763 -41.711 1.00 0.00 C ATOM 79 CG LEU A 7 -63.018 -83.787 -40.551 1.00 0.00 C ATOM 80 CD1 LEU A 7 -63.481 -84.440 -39.247 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.535 -83.432 -40.445 1.00 0.00 C ATOM 0 H LEU A 7 -65.426 -84.319 -40.699 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.183 -83.387 -43.061 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.391 -85.770 -41.328 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.332 -84.801 -42.333 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.597 -82.881 -40.729 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -63.333 -83.746 -38.420 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -64.538 -84.694 -39.323 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.902 -85.346 -39.068 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.385 -82.737 -39.619 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.956 -84.338 -40.266 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.205 -82.968 -41.374 1.00 0.00 H new ATOM 93 N LYS A 8 -66.041 -85.526 -43.893 1.00 0.00 N ATOM 94 CA LYS A 8 -66.476 -86.517 -44.870 1.00 0.00 C ATOM 95 C LYS A 8 -66.455 -87.915 -44.261 1.00 0.00 C ATOM 96 O LYS A 8 -67.461 -88.624 -44.294 1.00 0.00 O ATOM 97 CB LYS A 8 -65.562 -86.478 -46.096 1.00 0.00 C ATOM 98 CG LYS A 8 -66.364 -86.851 -47.344 1.00 0.00 C ATOM 99 CD LYS A 8 -65.446 -86.824 -48.568 1.00 0.00 C ATOM 100 CE LYS A 8 -65.448 -85.421 -49.177 1.00 0.00 C ATOM 101 NZ LYS A 8 -66.615 -85.278 -50.093 1.00 0.00 N ATOM 0 H LYS A 8 -66.794 -84.970 -43.486 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.496 -86.280 -45.171 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.133 -85.483 -46.211 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.731 -87.171 -45.965 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -66.801 -87.843 -47.226 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -67.190 -86.153 -47.480 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.433 -87.106 -48.282 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -65.784 -87.552 -49.305 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.498 -84.671 -48.388 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -64.520 -85.249 -49.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -66.616 -84.324 -50.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -66.549 -85.985 -50.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -67.495 -85.425 -49.559 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.362 -88.357 -43.703 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -70.828 -76.102 -37.771 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.704 -75.379 -38.221 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.074 -74.690 -39.536 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.936 -73.932 -40.045 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.263 -73.756 -39.296 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.695 -73.212 -40.535 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.408 -74.543 -38.658 1.00 0.00 C HETATM 126 O4 A2G A 10 -72.899 -75.501 -39.586 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.899 -75.261 -37.406 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.017 -76.122 -36.813 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.276 -75.618 -37.236 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.380 -74.229 -41.214 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.781 -75.144 -41.933 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.211 -73.351 -41.646 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.410 -76.343 -39.476 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.483 -73.702 -40.850 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.561 -73.160 -39.493 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.543 -72.316 -41.726 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.412 -73.420 -40.908 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.840 -73.689 -42.614 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.957 -76.116 -35.725 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.575 -74.525 -36.670 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.210 -73.858 -38.383 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.962 -72.948 -38.630 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.346 -75.443 -40.276 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.993 -76.169 -36.858 1.00 0.00 H new HETATM 0 H14 A2G A 10 -72.902 -77.158 -37.133 1.00 0.00 H new HETATM 147 O A2G A 11 -64.307 -80.967 -37.058 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.582 -80.379 -36.944 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.321 -81.062 -35.792 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.655 -80.491 -35.643 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.523 -80.877 -34.500 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.130 -81.628 -33.459 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.087 -81.369 -34.710 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.092 -82.777 -34.895 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.484 -80.695 -35.946 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.092 -81.267 -36.216 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.213 -82.571 -36.765 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.743 -81.247 -35.747 1.00 0.00 C HETATM 159 O7 A2G A 11 -68.698 -82.457 -35.972 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.077 -80.541 -35.535 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.705 -82.994 -35.769 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -65.664 -82.484 -33.359 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.755 -79.493 -35.456 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.106 -80.110 -34.534 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.191 -79.748 -36.275 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.890 -81.259 -35.645 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.516 -81.302 -35.291 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.412 -79.621 -35.777 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.489 -81.117 -33.834 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.510 -79.821 -34.230 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.421 -82.126 -36.007 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.321 -82.937 -36.939 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.549 -80.620 -36.905 1.00 0.00 H new HETATM 175 O A2G A 12 -67.091 -79.353 -45.098 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.496 -79.441 -43.823 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.013 -79.091 -43.963 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.352 -79.175 -42.666 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.883 -77.675 -44.528 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.515 -77.390 -44.782 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.676 -77.571 -45.832 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.074 -78.397 -46.819 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.115 -78.031 -45.592 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.890 -78.015 -46.912 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.788 -79.115 -46.947 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.283 -79.944 -42.488 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.787 -80.621 -43.389 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.707 -79.980 -41.077 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.513 -79.273 -46.824 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.266 -77.740 -45.663 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.716 -78.634 -41.882 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.407 -78.975 -40.781 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.463 -80.351 -40.385 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.839 -80.639 -41.055 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.198 -78.069 -47.753 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.597 -77.363 -44.878 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.677 -76.536 -46.175 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.275 -76.959 -43.806 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.536 -79.799 -44.641 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.501 -79.793 -46.300 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.440 -77.079 -47.012 1.00 0.00 H new