USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=10 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+ -151:sc= -0.0349 (180deg=-0.338) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0494 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.08 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0917 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0743 USER MOD Single : A 11 A2G O4 : rot 134:sc= 0.979 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.162 USER MOD Single : A 12 A2G O3 : rot 90:sc= 0.0525 USER MOD Single : A 12 A2G O4 : rot 88:sc= 0.0638 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -66.683 -70.654 -33.112 1.00 0.00 C HETATM 2 O ACE A 1 -67.680 -71.374 -33.146 1.00 0.00 O HETATM 3 CH3 ACE A 1 -66.342 -69.846 -31.864 1.00 0.00 C HETATM 0 H1 ACE A 1 -65.363 -70.147 -31.492 1.00 0.00 H new HETATM 0 H2 ACE A 1 -66.326 -68.784 -32.111 1.00 0.00 H new HETATM 0 H3 ACE A 1 -67.094 -70.028 -31.096 1.00 0.00 H new ATOM 7 N PRO A 2 -65.873 -70.543 -34.129 1.00 0.00 N ATOM 8 CA PRO A 2 -66.079 -71.270 -35.411 1.00 0.00 C ATOM 9 C PRO A 2 -66.449 -72.733 -35.184 1.00 0.00 C ATOM 10 O PRO A 2 -66.427 -73.218 -34.054 1.00 0.00 O ATOM 11 CB PRO A 2 -64.729 -71.155 -36.139 1.00 0.00 C ATOM 12 CG PRO A 2 -63.812 -70.376 -35.241 1.00 0.00 C ATOM 13 CD PRO A 2 -64.671 -69.712 -34.168 1.00 0.00 C ATOM 0 HA PRO A 2 -66.905 -70.848 -35.984 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.318 -72.143 -36.347 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.850 -70.651 -37.098 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.072 -71.034 -34.786 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -63.264 -69.626 -35.811 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.164 -69.694 -33.203 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.906 -68.679 -34.424 1.00 0.00 H new ATOM 21 N THR A 3 -66.786 -73.427 -36.267 1.00 0.00 N ATOM 22 CA THR A 3 -67.160 -74.836 -36.180 1.00 0.00 C ATOM 23 C THR A 3 -66.711 -75.589 -37.428 1.00 0.00 C ATOM 24 O THR A 3 -66.553 -74.998 -38.497 1.00 0.00 O ATOM 25 CB THR A 3 -68.676 -74.975 -36.018 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.308 -74.308 -37.086 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.115 -74.331 -34.702 1.00 0.00 C ATOM 0 H THR A 3 -66.808 -73.040 -37.210 1.00 0.00 H new ATOM 0 HA THR A 3 -66.664 -75.265 -35.309 1.00 0.00 H new ATOM 0 HB THR A 3 -68.949 -76.030 -36.014 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.195 -74.432 -34.590 1.00 0.00 H new ATOM 0 HG22 THR A 3 -68.616 -74.827 -33.870 1.00 0.00 H new ATOM 0 HG23 THR A 3 -68.848 -73.274 -34.707 1.00 0.00 H new ATOM 34 N THR A 4 -66.509 -76.894 -37.288 1.00 0.00 N ATOM 35 CA THR A 4 -66.079 -77.715 -38.415 1.00 0.00 C ATOM 36 C THR A 4 -67.260 -78.483 -38.999 1.00 0.00 C ATOM 37 O THR A 4 -68.125 -78.963 -38.267 1.00 0.00 O ATOM 38 CB THR A 4 -65.001 -78.700 -37.959 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.510 -79.454 -36.881 1.00 0.00 O ATOM 40 CG2 THR A 4 -63.764 -77.934 -37.486 1.00 0.00 C ATOM 0 H THR A 4 -66.635 -77.404 -36.413 1.00 0.00 H new ATOM 0 HA THR A 4 -65.671 -77.060 -39.185 1.00 0.00 H new ATOM 0 HB THR A 4 -64.726 -79.352 -38.788 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.000 -78.641 -37.163 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.375 -77.329 -38.305 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.034 -77.285 -36.653 1.00 0.00 H new ATOM 47 N THR A 5 -67.290 -78.595 -40.323 1.00 0.00 N ATOM 48 CA THR A 5 -68.372 -79.307 -40.995 1.00 0.00 C ATOM 49 C THR A 5 -67.988 -80.766 -41.236 1.00 0.00 C ATOM 50 O THR A 5 -66.808 -81.099 -41.333 1.00 0.00 O ATOM 51 CB THR A 5 -68.686 -78.638 -42.337 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.502 -78.055 -42.847 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.728 -77.539 -42.130 1.00 0.00 C ATOM 0 H THR A 5 -66.584 -78.206 -40.948 1.00 0.00 H new ATOM 0 HA THR A 5 -69.253 -79.273 -40.354 1.00 0.00 H new ATOM 0 HB THR A 5 -69.072 -79.382 -43.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.950 -77.064 -43.085 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.639 -77.974 -41.720 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.338 -76.794 -41.436 1.00 0.00 H new ATOM 60 N PRO A 6 -68.960 -81.631 -41.335 1.00 0.00 N ATOM 61 CA PRO A 6 -68.724 -83.083 -41.566 1.00 0.00 C ATOM 62 C PRO A 6 -67.693 -83.322 -42.667 1.00 0.00 C ATOM 63 O PRO A 6 -68.047 -83.530 -43.828 1.00 0.00 O ATOM 64 CB PRO A 6 -70.097 -83.636 -41.976 1.00 0.00 C ATOM 65 CG PRO A 6 -71.058 -82.484 -41.967 1.00 0.00 C ATOM 66 CD PRO A 6 -70.385 -81.323 -41.235 1.00 0.00 C ATOM 0 HA PRO A 6 -68.322 -83.572 -40.679 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -70.049 -84.090 -42.966 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.421 -84.413 -41.284 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.318 -82.195 -42.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.986 -82.764 -41.468 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.621 -80.366 -41.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.710 -81.262 -40.196 1.00 0.00 H new ATOM 74 N LEU A 7 -66.419 -83.289 -42.294 1.00 0.00 N ATOM 75 CA LEU A 7 -65.343 -83.501 -43.257 1.00 0.00 C ATOM 76 C LEU A 7 -65.407 -84.914 -43.828 1.00 0.00 C ATOM 77 O LEU A 7 -66.284 -85.699 -43.469 1.00 0.00 O ATOM 78 CB LEU A 7 -63.985 -83.281 -42.585 1.00 0.00 C ATOM 79 CG LEU A 7 -63.975 -83.962 -41.217 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.634 -84.665 -41.005 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.175 -82.909 -40.124 1.00 0.00 C ATOM 0 H LEU A 7 -66.106 -83.119 -41.338 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.464 -82.785 -44.070 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.189 -83.685 -43.210 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.792 -82.214 -42.473 1.00 0.00 H new ATOM 0 HG LEU A 7 -64.780 -84.695 -41.171 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.628 -85.150 -40.029 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -62.489 -85.414 -41.784 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.828 -83.933 -41.051 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -64.168 -83.393 -39.147 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -63.369 -82.177 -40.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -65.131 -82.406 -40.273 1.00 0.00 H new ATOM 93 N LYS A 8 -64.471 -85.229 -44.717 1.00 0.00 N ATOM 94 CA LYS A 8 -64.430 -86.552 -45.332 1.00 0.00 C ATOM 95 C LYS A 8 -65.829 -86.995 -45.744 1.00 0.00 C ATOM 96 O LYS A 8 -66.053 -88.174 -46.018 1.00 0.00 O ATOM 97 CB LYS A 8 -63.839 -87.567 -44.351 1.00 0.00 C ATOM 98 CG LYS A 8 -62.500 -88.077 -44.887 1.00 0.00 C ATOM 99 CD LYS A 8 -62.736 -88.895 -46.158 1.00 0.00 C ATOM 100 CE LYS A 8 -62.326 -90.348 -45.913 1.00 0.00 C ATOM 101 NZ LYS A 8 -60.856 -90.418 -45.683 1.00 0.00 N ATOM 0 H LYS A 8 -63.736 -84.593 -45.026 1.00 0.00 H new ATOM 0 HA LYS A 8 -63.802 -86.499 -46.221 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.699 -87.105 -43.374 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.529 -88.400 -44.214 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -61.838 -87.238 -45.100 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -62.005 -88.690 -44.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.786 -88.846 -46.445 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -62.160 -88.478 -46.984 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -62.859 -90.747 -45.050 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -62.600 -90.964 -46.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.499 -91.343 -45.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -60.384 -89.664 -46.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -60.657 -90.296 -44.670 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.791 -86.115 -45.804 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.107 -75.756 -37.433 1.00 0.00 O HETATM 120 C1 A2G A 10 -69.939 -75.192 -37.987 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.329 -74.411 -39.247 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.147 -73.790 -39.834 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.363 -73.338 -38.890 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.842 -72.730 -40.081 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.534 -73.981 -38.144 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.236 -74.849 -39.021 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.003 -74.780 -36.954 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.161 -75.484 -36.244 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.334 -74.689 -36.350 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.804 -74.022 -41.097 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.449 -74.761 -41.841 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.552 -73.311 -41.597 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.778 -75.715 -39.060 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.699 -73.133 -40.332 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.574 -73.167 -39.265 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.689 -72.233 -41.517 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.696 -73.614 -40.993 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.374 -73.578 -42.639 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.913 -75.648 -35.195 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.504 -74.108 -36.256 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.208 -73.202 -37.788 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.898 -72.585 -38.255 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.763 -75.098 -39.974 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.077 -75.140 -35.897 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.332 -76.465 -36.688 1.00 0.00 H new HETATM 147 O A2G A 11 -64.637 -81.545 -37.445 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.806 -80.786 -37.238 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.601 -81.427 -36.098 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.819 -80.666 -35.847 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.736 -81.469 -34.835 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.415 -82.200 -33.824 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.401 -82.151 -35.145 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.628 -83.524 -35.432 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.747 -81.479 -36.354 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.461 -82.221 -36.725 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.790 -83.426 -37.403 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.015 -81.241 -35.916 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.172 -82.430 -36.190 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.211 -80.344 -35.616 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.124 -83.779 -36.233 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.141 -83.140 -33.860 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.752 -79.675 -35.614 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.125 -79.950 -34.603 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.233 -79.518 -36.327 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.131 -80.923 -35.703 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.884 -82.442 -35.827 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.514 -80.442 -36.112 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.741 -82.062 -34.282 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.550 -80.452 -34.491 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.878 -82.443 -36.378 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.967 -83.902 -37.642 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.836 -81.593 -37.360 1.00 0.00 H new HETATM 175 O A2G A 12 -67.546 -78.705 -45.090 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.898 -78.850 -43.847 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.443 -78.401 -44.018 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.714 -78.545 -42.764 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.417 -76.942 -44.481 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.080 -76.555 -44.758 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.262 -76.799 -45.747 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.654 -77.519 -46.809 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.659 -77.356 -45.485 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.497 -77.287 -46.763 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.848 -77.596 -46.457 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.517 -79.123 -42.735 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.961 -79.559 -43.743 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.868 -79.264 -41.363 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.973 -78.446 -46.801 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.874 -76.741 -45.698 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.127 -78.198 -41.898 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.735 -78.277 -40.920 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.507 -79.867 -40.718 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.897 -79.749 -41.468 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.111 -77.988 -47.503 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.140 -76.768 -44.703 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.334 -75.747 -46.021 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.822 -76.303 -43.696 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.959 -79.029 -44.767 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.387 -77.551 -47.274 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.430 -76.291 -47.202 1.00 0.00 H new