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 95:sc= 0.0467 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0404 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.072 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0527 USER MOD Single : A 11 A2G O4 : rot 122:sc= 0.981 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.571 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.0652 USER MOD Single : A 12 A2G O4 : rot 94:sc= 0.0698 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -65.790 -72.215 -32.569 1.00 0.00 C HETATM 2 O ACE A 1 -66.620 -73.069 -32.260 1.00 0.00 O HETATM 3 CH3 ACE A 1 -64.705 -71.785 -31.588 1.00 0.00 C HETATM 0 H1 ACE A 1 -63.724 -71.989 -32.018 1.00 0.00 H new HETATM 0 H2 ACE A 1 -64.798 -70.718 -31.387 1.00 0.00 H new HETATM 0 H3 ACE A 1 -64.816 -72.340 -30.657 1.00 0.00 H new ATOM 7 N PRO A 2 -65.792 -71.637 -33.739 1.00 0.00 N ATOM 8 CA PRO A 2 -66.789 -71.952 -34.797 1.00 0.00 C ATOM 9 C PRO A 2 -67.010 -73.455 -34.945 1.00 0.00 C ATOM 10 O PRO A 2 -66.334 -74.258 -34.300 1.00 0.00 O ATOM 11 CB PRO A 2 -66.186 -71.361 -36.082 1.00 0.00 C ATOM 12 CG PRO A 2 -64.874 -70.739 -35.705 1.00 0.00 C ATOM 13 CD PRO A 2 -64.843 -70.618 -34.183 1.00 0.00 C ATOM 0 HA PRO A 2 -67.769 -71.537 -34.561 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.043 -72.138 -36.833 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.855 -70.617 -36.515 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.044 -71.351 -36.058 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.767 -69.759 -36.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.844 -70.800 -33.786 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.140 -69.622 -33.854 1.00 0.00 H new ATOM 21 N THR A 3 -67.959 -73.829 -35.796 1.00 0.00 N ATOM 22 CA THR A 3 -68.260 -75.238 -36.020 1.00 0.00 C ATOM 23 C THR A 3 -67.483 -75.768 -37.221 1.00 0.00 C ATOM 24 O THR A 3 -66.789 -75.015 -37.905 1.00 0.00 O ATOM 25 CB THR A 3 -69.760 -75.420 -36.259 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.374 -74.150 -36.262 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.367 -76.259 -35.134 1.00 0.00 C ATOM 0 H THR A 3 -68.530 -73.181 -36.339 1.00 0.00 H new ATOM 0 HA THR A 3 -67.963 -75.799 -35.134 1.00 0.00 H new ATOM 0 HB THR A 3 -69.919 -75.924 -37.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.435 -76.385 -35.310 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.886 -77.237 -35.109 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.213 -75.754 -34.180 1.00 0.00 H new ATOM 34 N THR A 4 -67.605 -77.068 -37.472 1.00 0.00 N ATOM 35 CA THR A 4 -66.909 -77.687 -38.594 1.00 0.00 C ATOM 36 C THR A 4 -67.815 -78.693 -39.296 1.00 0.00 C ATOM 37 O THR A 4 -68.736 -79.243 -38.691 1.00 0.00 O ATOM 38 CB THR A 4 -65.646 -78.395 -38.097 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.595 -78.293 -36.692 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.407 -77.719 -38.688 1.00 0.00 C ATOM 0 H THR A 4 -68.174 -77.708 -36.919 1.00 0.00 H new ATOM 0 HA THR A 4 -66.633 -76.906 -39.303 1.00 0.00 H new ATOM 0 HB THR A 4 -65.668 -79.441 -38.403 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.511 -78.226 -38.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.447 -77.774 -39.776 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.380 -76.674 -38.378 1.00 0.00 H new ATOM 47 N THR A 5 -67.549 -78.927 -40.577 1.00 0.00 N ATOM 48 CA THR A 5 -68.348 -79.868 -41.353 1.00 0.00 C ATOM 49 C THR A 5 -67.709 -81.254 -41.337 1.00 0.00 C ATOM 50 O THR A 5 -66.520 -81.399 -41.057 1.00 0.00 O ATOM 51 CB THR A 5 -68.474 -79.380 -42.798 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.202 -78.962 -43.245 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.435 -78.192 -42.862 1.00 0.00 C ATOM 0 H THR A 5 -66.792 -78.482 -41.096 1.00 0.00 H new ATOM 0 HA THR A 5 -69.339 -79.931 -40.903 1.00 0.00 H new ATOM 0 HB THR A 5 -68.854 -80.187 -43.425 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.521 -77.849 -43.893 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.416 -78.498 -42.498 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.054 -77.382 -42.240 1.00 0.00 H new ATOM 60 N PRO A 6 -68.481 -82.265 -41.630 1.00 0.00 N ATOM 61 CA PRO A 6 -67.998 -83.671 -41.657 1.00 0.00 C ATOM 62 C PRO A 6 -67.163 -83.966 -42.901 1.00 0.00 C ATOM 63 O PRO A 6 -67.703 -84.176 -43.987 1.00 0.00 O ATOM 64 CB PRO A 6 -69.282 -84.519 -41.649 1.00 0.00 C ATOM 65 CG PRO A 6 -70.438 -83.562 -41.614 1.00 0.00 C ATOM 66 CD PRO A 6 -69.900 -82.177 -41.969 1.00 0.00 C ATOM 0 HA PRO A 6 -67.344 -83.886 -40.812 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.332 -85.152 -42.535 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.302 -85.180 -40.783 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -71.209 -83.867 -42.322 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.898 -83.553 -40.626 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.047 -81.948 -43.024 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.401 -81.394 -41.400 1.00 0.00 H new ATOM 74 N LEU A 7 -65.846 -83.979 -42.733 1.00 0.00 N ATOM 75 CA LEU A 7 -64.946 -84.248 -43.848 1.00 0.00 C ATOM 76 C LEU A 7 -65.162 -85.661 -44.382 1.00 0.00 C ATOM 77 O LEU A 7 -66.070 -86.367 -43.946 1.00 0.00 O ATOM 78 CB LEU A 7 -63.492 -84.088 -43.399 1.00 0.00 C ATOM 79 CG LEU A 7 -63.063 -85.324 -42.607 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.657 -85.109 -42.044 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.043 -85.555 -41.454 1.00 0.00 C ATOM 0 H LEU A 7 -65.380 -83.808 -41.842 1.00 0.00 H new ATOM 0 HA LEU A 7 -65.161 -83.533 -44.643 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.845 -83.956 -44.266 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.387 -83.194 -42.784 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.061 -86.193 -43.265 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.352 -85.990 -41.480 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.958 -84.944 -42.864 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.657 -84.240 -41.387 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -63.738 -86.436 -40.889 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -64.044 -84.685 -40.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -65.045 -85.709 -41.854 1.00 0.00 H new ATOM 93 N LYS A 8 -64.321 -86.065 -45.330 1.00 0.00 N ATOM 94 CA LYS A 8 -64.431 -87.397 -45.916 1.00 0.00 C ATOM 95 C LYS A 8 -63.806 -88.439 -44.996 1.00 0.00 C ATOM 96 O LYS A 8 -64.094 -88.467 -43.800 1.00 0.00 O ATOM 97 CB LYS A 8 -63.731 -87.427 -47.276 1.00 0.00 C ATOM 98 CG LYS A 8 -64.287 -88.581 -48.111 1.00 0.00 C ATOM 99 CD LYS A 8 -63.598 -88.601 -49.477 1.00 0.00 C ATOM 100 CE LYS A 8 -64.375 -87.718 -50.454 1.00 0.00 C ATOM 101 NZ LYS A 8 -63.449 -87.202 -51.501 1.00 0.00 N ATOM 0 H LYS A 8 -63.563 -85.495 -45.706 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.487 -87.632 -46.046 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.883 -86.481 -47.796 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -62.656 -87.547 -47.141 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.124 -89.528 -47.596 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -65.364 -88.467 -48.237 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.573 -88.243 -49.384 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -63.547 -89.622 -49.855 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.181 -88.289 -50.915 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -64.838 -86.887 -49.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -63.977 -86.601 -52.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -62.695 -86.643 -51.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -63.028 -88.001 -52.016 1.00 0.00 H new HETATM 115 N NH2 A 9 -62.961 -89.306 -45.486 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -72.609 -73.494 -36.404 1.00 0.00 O HETATM 120 C1 A2G A 10 -71.529 -74.110 -37.069 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.210 -73.292 -38.322 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.100 -73.898 -39.047 1.00 0.00 N HETATM 123 C3 A2G A 10 -70.852 -71.863 -37.910 1.00 0.00 C HETATM 124 O3 A2G A 10 -70.681 -71.065 -39.072 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.980 -71.282 -37.054 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.148 -71.133 -37.847 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.272 -72.226 -35.887 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.456 -71.694 -35.077 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.604 -70.302 -35.312 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.261 -74.373 -40.279 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.336 -74.333 -40.877 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.012 -74.928 -40.955 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.668 -71.963 -37.822 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.517 -70.595 -39.272 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.184 -73.959 -38.602 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.260 -74.142 -41.032 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.615 -75.754 -40.364 1.00 0.00 H new HETATM 0 H8 A2G A 10 -69.267 -75.285 -41.953 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.296 -71.879 -34.015 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.394 -72.296 -35.245 1.00 0.00 H new HETATM 0 H4 A2G A 10 -71.678 -70.309 -36.667 1.00 0.00 H new HETATM 0 H3 A2G A 10 -69.926 -71.871 -37.335 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.082 -73.274 -38.976 1.00 0.00 H new HETATM 0 H15 A2G A 10 -74.363 -69.962 -34.794 1.00 0.00 H new HETATM 0 H14 A2G A 10 -74.368 -72.220 -35.358 1.00 0.00 H new HETATM 147 O A2G A 11 -64.044 -78.907 -35.059 1.00 0.00 O HETATM 148 C1 A2G A 11 -64.883 -79.356 -36.099 1.00 0.00 C HETATM 149 C2 A2G A 11 -65.896 -80.338 -35.506 1.00 0.00 C HETATM 150 N2 A2G A 11 -66.784 -80.835 -36.550 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.707 -79.627 -34.420 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.558 -80.562 -33.776 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.754 -79.013 -33.392 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.075 -80.050 -32.697 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.733 -78.126 -34.109 1.00 0.00 C HETATM 156 C6 A2G A 11 -63.724 -77.580 -33.096 1.00 0.00 C HETATM 157 O6 A2G A 11 -63.157 -78.657 -32.365 1.00 0.00 O HETATM 158 C7 A2G A 11 -66.863 -82.133 -36.823 1.00 0.00 C HETATM 159 O7 A2G A 11 -66.207 -82.985 -36.226 1.00 0.00 O HETATM 160 C8 A2G A 11 -67.826 -82.528 -37.939 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.108 -79.941 -32.810 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -67.075 -80.991 -33.039 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -67.354 -80.175 -37.080 1.00 0.00 H new HETATM 0 H8B A2G A 11 -68.836 -82.214 -37.676 1.00 0.00 H new HETATM 0 H8A A2G A 11 -67.525 -82.043 -38.868 1.00 0.00 H new HETATM 0 H8 A2G A 11 -67.805 -83.610 -38.071 1.00 0.00 H new HETATM 0 H6 A2G A 11 -64.215 -76.884 -32.416 1.00 0.00 H new HETATM 0 H5 A2G A 11 -65.246 -77.297 -34.596 1.00 0.00 H new HETATM 0 H4 A2G A 11 -66.323 -78.412 -32.683 1.00 0.00 H new HETATM 0 H3 A2G A 11 -67.309 -78.840 -34.873 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.368 -81.186 -35.070 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.510 -78.308 -31.717 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.941 -77.024 -33.611 1.00 0.00 H new HETATM 175 O A2G A 12 -67.189 -79.906 -45.380 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.594 -79.902 -44.102 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.121 -79.523 -44.263 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.460 -79.516 -42.963 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.026 -78.139 -44.908 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.665 -77.841 -45.188 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.828 -78.123 -46.212 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.202 -78.972 -47.162 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.254 -78.618 -45.949 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.020 -78.704 -47.270 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.397 -78.445 -47.036 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.394 -80.275 -42.731 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.902 -81.019 -43.579 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.805 -80.196 -41.326 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.611 -79.862 -47.126 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.443 -78.145 -46.093 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.822 -78.919 -42.220 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.496 -79.172 -41.118 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.557 -80.503 -40.599 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.941 -80.857 -41.256 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.895 -79.693 -47.712 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.762 -77.928 -45.275 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.865 -77.105 -46.599 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.431 -77.393 -44.224 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.625 -80.256 -44.900 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.888 -78.498 -47.882 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.619 -77.983 -47.983 1.00 0.00 H new