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 89:sc= 0.0604 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0654 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0818 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0376 USER MOD Single : A 11 A2G O4 : rot 100:sc= 0.123 USER MOD Single : A 11 A2G O6 : rot 13:sc= -0.506 USER MOD Single : A 12 A2G O3 : rot 87:sc= 0.0531 USER MOD Single : A 12 A2G O4 : rot 94:sc= 0.0579 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.414 -72.486 -32.431 1.00 0.00 C HETATM 2 O ACE A 1 -67.439 -73.167 -32.437 1.00 0.00 O HETATM 3 CH3 ACE A 1 -65.693 -72.169 -31.124 1.00 0.00 C HETATM 0 H1 ACE A 1 -64.677 -72.563 -31.164 1.00 0.00 H new HETATM 0 H2 ACE A 1 -65.658 -71.089 -30.981 1.00 0.00 H new HETATM 0 H3 ACE A 1 -66.228 -72.628 -30.293 1.00 0.00 H new ATOM 7 N PRO A 2 -65.893 -72.006 -33.526 1.00 0.00 N ATOM 8 CA PRO A 2 -66.486 -72.232 -34.871 1.00 0.00 C ATOM 9 C PRO A 2 -66.907 -73.685 -35.074 1.00 0.00 C ATOM 10 O PRO A 2 -66.436 -74.581 -34.374 1.00 0.00 O ATOM 11 CB PRO A 2 -65.367 -71.848 -35.854 1.00 0.00 C ATOM 12 CG PRO A 2 -64.187 -71.423 -35.029 1.00 0.00 C ATOM 13 CD PRO A 2 -64.681 -71.192 -33.603 1.00 0.00 C ATOM 0 HA PRO A 2 -67.393 -71.645 -35.012 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.107 -72.693 -36.492 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.690 -71.040 -36.510 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.412 -72.189 -35.046 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.745 -70.513 -35.433 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.941 -71.504 -32.866 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.892 -70.139 -33.417 1.00 0.00 H new ATOM 21 N THR A 3 -67.797 -73.910 -36.036 1.00 0.00 N ATOM 22 CA THR A 3 -68.273 -75.258 -36.320 1.00 0.00 C ATOM 23 C THR A 3 -67.454 -75.893 -37.439 1.00 0.00 C ATOM 24 O THR A 3 -66.648 -75.223 -38.087 1.00 0.00 O ATOM 25 CB THR A 3 -69.749 -75.215 -36.728 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.167 -73.868 -36.761 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.593 -75.970 -35.701 1.00 0.00 C ATOM 0 H THR A 3 -68.200 -73.183 -36.627 1.00 0.00 H new ATOM 0 HA THR A 3 -68.161 -75.859 -35.418 1.00 0.00 H new ATOM 0 HB THR A 3 -69.872 -75.678 -37.707 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.642 -75.936 -35.996 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.263 -77.008 -35.651 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.477 -75.505 -34.722 1.00 0.00 H new ATOM 34 N THR A 4 -67.664 -77.186 -37.660 1.00 0.00 N ATOM 35 CA THR A 4 -66.935 -77.900 -38.703 1.00 0.00 C ATOM 36 C THR A 4 -67.867 -78.847 -39.453 1.00 0.00 C ATOM 37 O THR A 4 -69.061 -78.922 -39.159 1.00 0.00 O ATOM 38 CB THR A 4 -65.784 -78.697 -38.086 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.307 -79.545 -37.086 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.778 -77.741 -37.445 1.00 0.00 C ATOM 0 H THR A 4 -68.327 -77.758 -37.136 1.00 0.00 H new ATOM 0 HA THR A 4 -66.534 -77.169 -39.405 1.00 0.00 H new ATOM 0 HB THR A 4 -65.287 -79.281 -38.861 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.960 -78.313 -37.007 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.383 -77.066 -38.204 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.273 -77.161 -36.666 1.00 0.00 H new ATOM 47 N THR A 5 -67.314 -79.570 -40.421 1.00 0.00 N ATOM 48 CA THR A 5 -68.106 -80.511 -41.207 1.00 0.00 C ATOM 49 C THR A 5 -67.265 -81.719 -41.602 1.00 0.00 C ATOM 50 O THR A 5 -66.040 -81.636 -41.692 1.00 0.00 O ATOM 51 CB THR A 5 -68.637 -79.821 -42.466 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.718 -78.824 -42.855 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.985 -79.162 -42.168 1.00 0.00 C ATOM 0 H THR A 5 -66.328 -79.524 -40.679 1.00 0.00 H new ATOM 0 HA THR A 5 -68.944 -80.850 -40.598 1.00 0.00 H new ATOM 0 HB THR A 5 -68.763 -80.557 -43.260 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.358 -78.673 -43.068 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.698 -79.921 -41.846 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.861 -78.422 -41.377 1.00 0.00 H new ATOM 60 N PRO A 6 -67.902 -82.833 -41.837 1.00 0.00 N ATOM 61 CA PRO A 6 -67.216 -84.094 -42.227 1.00 0.00 C ATOM 62 C PRO A 6 -66.145 -83.857 -43.289 1.00 0.00 C ATOM 63 O PRO A 6 -66.393 -84.025 -44.484 1.00 0.00 O ATOM 64 CB PRO A 6 -68.339 -84.990 -42.776 1.00 0.00 C ATOM 65 CG PRO A 6 -69.613 -84.203 -42.678 1.00 0.00 C ATOM 66 CD PRO A 6 -69.351 -83.014 -41.757 1.00 0.00 C ATOM 0 HA PRO A 6 -66.693 -84.543 -41.383 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.138 -85.271 -43.810 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.411 -85.914 -42.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -69.929 -83.862 -43.664 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.417 -84.824 -42.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.886 -82.124 -42.089 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.674 -83.218 -40.736 1.00 0.00 H new ATOM 74 N LEU A 7 -64.955 -83.467 -42.846 1.00 0.00 N ATOM 75 CA LEU A 7 -63.855 -83.210 -43.767 1.00 0.00 C ATOM 76 C LEU A 7 -63.434 -84.495 -44.474 1.00 0.00 C ATOM 77 O LEU A 7 -62.284 -84.639 -44.887 1.00 0.00 O ATOM 78 CB LEU A 7 -62.660 -82.630 -43.006 1.00 0.00 C ATOM 79 CG LEU A 7 -62.439 -83.426 -41.720 1.00 0.00 C ATOM 80 CD1 LEU A 7 -60.942 -83.672 -41.522 1.00 0.00 C ATOM 81 CD2 LEU A 7 -62.986 -82.635 -40.531 1.00 0.00 C ATOM 0 H LEU A 7 -64.728 -83.323 -41.862 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.194 -82.492 -44.514 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -61.766 -82.668 -43.628 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.840 -81.581 -42.771 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.958 -84.382 -41.791 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.785 -84.240 -40.605 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.551 -84.235 -42.369 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.423 -82.716 -41.451 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -62.829 -83.202 -39.613 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -62.467 -81.679 -40.460 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -64.053 -82.459 -40.671 1.00 0.00 H new ATOM 93 N LYS A 8 -64.379 -85.428 -44.607 1.00 0.00 N ATOM 94 CA LYS A 8 -64.105 -86.707 -45.265 1.00 0.00 C ATOM 95 C LYS A 8 -64.135 -86.558 -46.784 1.00 0.00 C ATOM 96 O LYS A 8 -63.088 -86.402 -47.413 1.00 0.00 O ATOM 97 CB LYS A 8 -65.142 -87.747 -44.834 1.00 0.00 C ATOM 98 CG LYS A 8 -65.042 -87.972 -43.324 1.00 0.00 C ATOM 99 CD LYS A 8 -64.270 -89.264 -43.051 1.00 0.00 C ATOM 100 CE LYS A 8 -64.132 -89.467 -41.541 1.00 0.00 C ATOM 101 NZ LYS A 8 -64.123 -90.926 -41.234 1.00 0.00 N ATOM 0 H LYS A 8 -65.336 -85.323 -44.270 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.109 -87.035 -44.968 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -66.144 -87.407 -45.096 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.974 -88.685 -45.364 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.538 -87.128 -42.852 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.039 -88.032 -42.888 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.790 -90.112 -43.497 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.284 -89.216 -43.514 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -63.212 -89.004 -41.184 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -64.957 -88.980 -41.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -64.029 -91.064 -40.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -65.012 -91.355 -41.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -63.321 -91.378 -41.719 1.00 0.00 H new HETATM 115 N NH2 A 9 -65.283 -86.505 -47.404 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.167 -72.777 -37.271 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.150 -73.632 -37.743 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.476 -72.959 -38.943 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.408 -73.810 -39.467 1.00 0.00 N HETATM 123 C3 A2G A 10 -69.902 -71.610 -38.503 1.00 0.00 C HETATM 124 O3 A2G A 10 -69.392 -70.922 -39.636 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.004 -70.773 -37.852 1.00 0.00 C HETATM 126 O4 A2G A 10 -71.981 -70.436 -38.824 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.659 -71.580 -36.729 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.817 -70.781 -36.127 1.00 0.00 C HETATM 129 O6 A2G A 10 -72.491 -69.399 -36.131 1.00 0.00 O HETATM 130 C7 A2G A 10 -69.514 -74.406 -40.659 1.00 0.00 C HETATM 131 O7 A2G A 10 -70.506 -74.285 -41.379 1.00 0.00 O HETATM 132 C8 A2G A 10 -68.240 -75.046 -41.202 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.699 -71.102 -38.811 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -70.102 -70.378 -40.035 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.565 -73.952 -38.911 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.469 -74.284 -41.312 1.00 0.00 H new HETATM 0 H8A A2G A 10 -67.895 -75.814 -40.510 1.00 0.00 H new HETATM 0 H8 A2G A 10 -68.445 -75.498 -42.172 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.014 -71.116 -35.109 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.923 -71.793 -35.954 1.00 0.00 H new HETATM 0 H4 A2G A 10 -70.572 -69.860 -37.441 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.099 -71.774 -37.784 1.00 0.00 H new HETATM 0 H2 A2G A 10 -71.212 -72.804 -39.732 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.233 -68.887 -35.747 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.728 -70.952 -36.700 1.00 0.00 H new HETATM 147 O A2G A 11 -65.011 -81.441 -37.499 1.00 0.00 O HETATM 148 C1 A2G A 11 -66.313 -80.899 -37.477 1.00 0.00 C HETATM 149 C2 A2G A 11 -67.142 -81.687 -36.461 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.503 -81.164 -36.409 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.484 -81.579 -35.084 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.172 -82.411 -34.163 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.023 -82.025 -35.181 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.971 -83.412 -35.482 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.321 -81.235 -36.287 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.885 -81.739 -36.449 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.861 -82.807 -37.384 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.540 -81.908 -36.779 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.424 -83.065 -37.182 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.904 -81.230 -36.733 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.795 -83.533 -36.438 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.736 -83.288 -34.125 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.661 -80.211 -36.083 1.00 0.00 H new HETATM 0 H8B A2G A 11 -71.115 -80.906 -35.714 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.903 -80.365 -37.396 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.671 -81.934 -37.056 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.495 -82.074 -35.488 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.310 -80.176 -36.028 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.522 -81.841 -34.230 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.527 -80.545 -34.741 1.00 0.00 H new HETATM 0 H2 A2G A 11 -67.185 -82.734 -36.762 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.714 -82.839 -37.866 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.240 -80.929 -36.790 1.00 0.00 H new HETATM 175 O A2G A 12 -67.624 -79.138 -45.166 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.919 -79.222 -43.947 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.714 -78.283 -44.026 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.951 -78.342 -42.785 1.00 0.00 N HETATM 179 C3 A2G A 12 -66.206 -76.856 -44.275 1.00 0.00 C HETATM 180 O3 A2G A 12 -65.090 -76.000 -44.478 1.00 0.00 O HETATM 181 C4 A2G A 12 -67.098 -76.833 -45.517 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.320 -77.138 -46.665 1.00 0.00 O HETATM 183 C5 A2G A 12 -68.211 -77.873 -45.364 1.00 0.00 C HETATM 184 C6 A2G A 12 -69.055 -77.916 -46.639 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.349 -78.413 -46.334 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.653 -78.630 -42.790 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.021 -78.862 -43.820 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.971 -78.687 -41.426 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.378 -78.098 -46.854 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.841 -76.007 -45.426 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.421 -78.159 -41.898 1.00 0.00 H new HETATM 0 H8B A2G A 12 -63.062 -77.719 -40.933 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.446 -79.453 -40.813 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.916 -78.930 -41.556 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.576 -78.552 -47.384 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.844 -77.609 -44.517 1.00 0.00 H new HETATM 0 H4 A2G A 12 -67.538 -75.842 -45.630 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.776 -76.512 -43.412 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.065 -78.591 -44.846 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.890 -78.439 -47.151 1.00 0.00 H new HETATM 0 H14 A2G A 12 -69.130 -76.919 -47.072 1.00 0.00 H new