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+ -148:sc= -1.42 (180deg=-2.15!) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0633 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0581 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0712 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0678 USER MOD Single : A 11 A2G O4 : rot 129:sc= 0.972 USER MOD Single : A 11 A2G O6 : rot 40:sc= 1.05 USER MOD Single : A 12 A2G O3 : rot 95:sc= 0.0647 USER MOD Single : A 12 A2G O4 : rot 84:sc= 0.0717 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.151 -70.529 -33.653 1.00 0.00 C HETATM 2 O ACE A 1 -69.075 -70.700 -34.449 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.355 -69.713 -32.381 1.00 0.00 C HETATM 0 H1 ACE A 1 -68.152 -70.338 -31.511 1.00 0.00 H new HETATM 0 H2 ACE A 1 -67.675 -68.861 -32.382 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.384 -69.356 -32.339 1.00 0.00 H new ATOM 7 N PRO A 2 -66.963 -71.029 -33.853 1.00 0.00 N ATOM 8 CA PRO A 2 -66.617 -71.845 -35.047 1.00 0.00 C ATOM 9 C PRO A 2 -67.181 -73.261 -34.955 1.00 0.00 C ATOM 10 O PRO A 2 -67.627 -73.693 -33.893 1.00 0.00 O ATOM 11 CB PRO A 2 -65.080 -71.870 -35.063 1.00 0.00 C ATOM 12 CG PRO A 2 -64.616 -71.067 -33.883 1.00 0.00 C ATOM 13 CD PRO A 2 -65.816 -70.870 -32.961 1.00 0.00 C ATOM 0 HA PRO A 2 -67.042 -71.423 -35.958 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.710 -72.894 -35.002 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -64.697 -71.447 -35.992 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.812 -71.584 -33.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.219 -70.105 -34.206 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.829 -71.605 -32.156 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.805 -69.886 -32.493 1.00 0.00 H new ATOM 21 N THR A 3 -67.157 -73.975 -36.075 1.00 0.00 N ATOM 22 CA THR A 3 -67.669 -75.341 -36.109 1.00 0.00 C ATOM 23 C THR A 3 -66.863 -76.191 -37.086 1.00 0.00 C ATOM 24 O THR A 3 -65.969 -75.691 -37.769 1.00 0.00 O ATOM 25 CB THR A 3 -69.141 -75.337 -36.527 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.521 -74.012 -36.826 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.008 -75.852 -35.377 1.00 0.00 C ATOM 0 H THR A 3 -66.792 -73.635 -36.965 1.00 0.00 H new ATOM 0 HA THR A 3 -67.576 -75.769 -35.111 1.00 0.00 H new ATOM 0 HB THR A 3 -69.276 -75.979 -37.397 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.055 -75.847 -35.680 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.709 -76.869 -35.123 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.879 -75.208 -34.507 1.00 0.00 H new ATOM 34 N THR A 4 -67.186 -77.479 -37.148 1.00 0.00 N ATOM 35 CA THR A 4 -66.484 -78.390 -38.045 1.00 0.00 C ATOM 36 C THR A 4 -67.466 -79.347 -38.712 1.00 0.00 C ATOM 37 O THR A 4 -68.615 -79.467 -38.289 1.00 0.00 O ATOM 38 CB THR A 4 -65.438 -79.190 -37.264 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.538 -78.849 -35.898 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.036 -78.834 -37.760 1.00 0.00 C ATOM 0 H THR A 4 -67.923 -77.913 -36.593 1.00 0.00 H new ATOM 0 HA THR A 4 -65.988 -77.801 -38.816 1.00 0.00 H new ATOM 0 HB THR A 4 -65.612 -80.257 -37.407 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.296 -79.406 -37.201 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.954 -79.073 -38.820 1.00 0.00 H new ATOM 0 HG23 THR A 4 -63.858 -77.769 -37.613 1.00 0.00 H new ATOM 47 N THR A 5 -67.004 -80.027 -39.757 1.00 0.00 N ATOM 48 CA THR A 5 -67.851 -80.972 -40.475 1.00 0.00 C ATOM 49 C THR A 5 -67.026 -82.146 -40.993 1.00 0.00 C ATOM 50 O THR A 5 -65.803 -82.058 -41.105 1.00 0.00 O ATOM 51 CB THR A 5 -68.538 -80.271 -41.649 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.609 -79.403 -42.260 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.722 -79.447 -41.141 1.00 0.00 C ATOM 0 H THR A 5 -66.056 -79.942 -40.123 1.00 0.00 H new ATOM 0 HA THR A 5 -68.606 -81.350 -39.786 1.00 0.00 H new ATOM 0 HB THR A 5 -68.894 -81.015 -42.361 1.00 0.00 H new ATOM 0 HG21 THR A 5 -70.207 -78.950 -41.981 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.437 -80.104 -40.646 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.367 -78.698 -40.433 1.00 0.00 H new ATOM 60 N PRO A 6 -67.675 -83.233 -41.308 1.00 0.00 N ATOM 61 CA PRO A 6 -67.005 -84.455 -41.829 1.00 0.00 C ATOM 62 C PRO A 6 -66.586 -84.299 -43.288 1.00 0.00 C ATOM 63 O PRO A 6 -67.429 -84.232 -44.183 1.00 0.00 O ATOM 64 CB PRO A 6 -68.058 -85.564 -41.680 1.00 0.00 C ATOM 65 CG PRO A 6 -69.279 -84.931 -41.079 1.00 0.00 C ATOM 66 CD PRO A 6 -69.121 -83.418 -41.202 1.00 0.00 C ATOM 0 HA PRO A 6 -66.085 -84.671 -41.285 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.290 -86.008 -42.648 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -67.686 -86.366 -41.043 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.178 -85.266 -41.596 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.386 -85.221 -40.034 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.640 -83.030 -42.078 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.529 -82.900 -40.334 1.00 0.00 H new ATOM 74 N LEU A 7 -65.279 -84.242 -43.521 1.00 0.00 N ATOM 75 CA LEU A 7 -64.760 -84.095 -44.876 1.00 0.00 C ATOM 76 C LEU A 7 -65.131 -85.304 -45.727 1.00 0.00 C ATOM 77 O LEU A 7 -65.580 -86.327 -45.208 1.00 0.00 O ATOM 78 CB LEU A 7 -63.237 -83.943 -44.839 1.00 0.00 C ATOM 79 CG LEU A 7 -62.817 -83.335 -43.499 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.615 -84.450 -42.473 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.507 -82.565 -43.679 1.00 0.00 C ATOM 0 H LEU A 7 -64.564 -84.295 -42.795 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.204 -83.203 -45.319 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.761 -84.914 -44.975 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.904 -83.307 -45.659 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.594 -82.656 -43.148 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.316 -84.016 -41.519 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.547 -85.000 -42.345 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.838 -85.130 -42.822 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.206 -82.131 -42.725 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.730 -83.245 -44.029 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.650 -81.770 -44.411 1.00 0.00 H new ATOM 93 N LYS A 8 -64.943 -85.180 -47.037 1.00 0.00 N ATOM 94 CA LYS A 8 -65.262 -86.271 -47.951 1.00 0.00 C ATOM 95 C LYS A 8 -66.605 -86.897 -47.589 1.00 0.00 C ATOM 96 O LYS A 8 -66.677 -88.094 -47.308 1.00 0.00 O ATOM 97 CB LYS A 8 -64.168 -87.337 -47.895 1.00 0.00 C ATOM 98 CG LYS A 8 -64.269 -88.239 -49.127 1.00 0.00 C ATOM 99 CD LYS A 8 -63.531 -89.553 -48.860 1.00 0.00 C ATOM 100 CE LYS A 8 -62.115 -89.252 -48.363 1.00 0.00 C ATOM 101 NZ LYS A 8 -61.513 -88.176 -49.201 1.00 0.00 N ATOM 0 H LYS A 8 -64.574 -84.342 -47.487 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.323 -85.867 -48.962 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.187 -86.864 -47.857 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.271 -87.931 -46.987 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.315 -88.438 -49.360 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -63.839 -87.738 -49.994 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -64.071 -90.141 -48.118 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.489 -90.150 -49.771 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -62.143 -88.942 -47.318 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -61.502 -90.152 -48.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.486 -88.323 -49.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.930 -88.203 -50.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -61.702 -87.250 -48.766 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.679 -86.156 -47.580 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.490 -72.938 -37.471 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.558 -73.950 -37.779 1.00 0.00 C HETATM 121 C2 A2G A 10 -69.938 -73.631 -39.141 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.970 -74.659 -39.505 1.00 0.00 N HETATM 123 C3 A2G A 10 -69.256 -72.263 -39.073 1.00 0.00 C HETATM 124 O3 A2G A 10 -68.790 -71.902 -40.365 1.00 0.00 O HETATM 125 C4 A2G A 10 -70.257 -71.217 -38.581 1.00 0.00 C HETATM 126 O4 A2G A 10 -71.279 -71.047 -39.552 1.00 0.00 O HETATM 127 C5 A2G A 10 -70.877 -71.686 -37.263 1.00 0.00 C HETATM 128 C6 A2G A 10 -71.944 -70.686 -36.810 1.00 0.00 C HETATM 129 O6 A2G A 10 -71.506 -69.366 -37.096 1.00 0.00 O HETATM 130 C7 A2G A 10 -69.067 -75.319 -40.654 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.964 -75.112 -41.472 1.00 0.00 O HETATM 132 C8 A2G A 10 -68.009 -76.387 -40.908 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.026 -71.648 -39.349 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -69.442 -71.309 -40.794 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.205 -74.875 -38.866 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.021 -75.927 -40.908 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.058 -77.142 -40.123 1.00 0.00 H new HETATM 0 H8 A2G A 10 -68.191 -76.857 -41.875 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.130 -70.796 -35.742 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.101 -71.762 -36.501 1.00 0.00 H new HETATM 0 H4 A2G A 10 -69.744 -70.268 -38.424 1.00 0.00 H new HETATM 0 H3 A2G A 10 -68.414 -72.311 -38.383 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.719 -73.609 -39.901 1.00 0.00 H new HETATM 0 H15 A2G A 10 -72.189 -68.725 -36.808 1.00 0.00 H new HETATM 0 H14 A2G A 10 -72.886 -70.887 -37.320 1.00 0.00 H new HETATM 147 O A2G A 11 -64.368 -79.406 -33.957 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.116 -79.892 -35.049 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.358 -80.597 -34.501 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.157 -81.130 -35.598 1.00 0.00 N HETATM 151 C3 A2G A 11 -67.182 -79.599 -33.685 1.00 0.00 C HETATM 152 O3 A2G A 11 -68.261 -80.279 -33.060 1.00 0.00 O HETATM 153 C4 A2G A 11 -66.297 -78.956 -32.613 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.927 -79.937 -31.656 1.00 0.00 O HETATM 155 C5 A2G A 11 -65.036 -78.377 -33.261 1.00 0.00 C HETATM 156 C6 A2G A 11 -64.103 -77.834 -32.178 1.00 0.00 C HETATM 157 O6 A2G A 11 -63.446 -78.916 -31.533 1.00 0.00 O HETATM 158 C7 A2G A 11 -67.432 -82.428 -35.679 1.00 0.00 C HETATM 159 O7 A2G A 11 -67.040 -83.249 -34.852 1.00 0.00 O HETATM 160 C8 A2G A 11 -68.273 -82.863 -36.875 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.955 -79.921 -31.531 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -68.009 -80.520 -32.144 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.511 -80.497 -36.315 1.00 0.00 H new HETATM 0 H8B A2G A 11 -69.236 -82.352 -36.848 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.753 -82.607 -37.798 1.00 0.00 H new HETATM 0 H8 A2G A 11 -68.433 -83.941 -36.835 1.00 0.00 H new HETATM 0 H6 A2G A 11 -64.671 -77.254 -31.451 1.00 0.00 H new HETATM 0 H5 A2G A 11 -65.314 -77.573 -33.943 1.00 0.00 H new HETATM 0 H4 A2G A 11 -66.850 -78.155 -32.122 1.00 0.00 H new HETATM 0 H3 A2G A 11 -67.571 -78.824 -34.346 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.054 -81.425 -33.861 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.191 -79.588 -32.199 1.00 0.00 H new HETATM 0 H14 A2G A 11 -63.369 -77.160 -32.620 1.00 0.00 H new HETATM 175 O A2G A 12 -67.989 -79.820 -44.525 1.00 0.00 O HETATM 176 C1 A2G A 12 -67.079 -79.933 -43.455 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.820 -79.142 -43.814 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.843 -79.238 -42.737 1.00 0.00 N HETATM 179 C3 A2G A 12 -66.196 -77.678 -44.053 1.00 0.00 C HETATM 180 O3 A2G A 12 -65.058 -76.969 -44.523 1.00 0.00 O HETATM 181 C4 A2G A 12 -67.312 -77.598 -45.099 1.00 0.00 C HETATM 182 O4 A2G A 12 -66.810 -78.018 -46.359 1.00 0.00 O HETATM 183 C5 A2G A 12 -68.474 -78.506 -44.686 1.00 0.00 C HETATM 184 C6 A2G A 12 -69.540 -78.509 -45.783 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.814 -78.755 -45.205 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.609 -79.678 -42.965 1.00 0.00 C HETATM 187 O7 A2G A 12 -63.218 -80.026 -44.078 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.665 -79.683 -41.768 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.854 -78.995 -46.419 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -65.070 -76.943 -45.503 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.110 -78.963 -41.792 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.556 -78.668 -41.386 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.073 -80.323 -40.986 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.690 -80.061 -42.075 1.00 0.00 H new HETATM 0 H6 A2G A 12 -69.312 -79.274 -46.525 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.907 -78.142 -43.754 1.00 0.00 H new HETATM 0 H4 A2G A 12 -67.666 -76.569 -45.170 1.00 0.00 H new HETATM 0 H3 A2G A 12 -66.543 -77.236 -43.119 1.00 0.00 H new HETATM 0 H2 A2G A 12 -65.378 -79.556 -44.720 1.00 0.00 H new HETATM 0 H15 A2G A 12 -71.497 -78.755 -45.907 1.00 0.00 H new HETATM 0 H14 A2G A 12 -69.544 -77.551 -46.304 1.00 0.00 H new