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 99:sc= 0.0668 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0307 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD Single : A 11 A2G O3 : rot 99:sc= 0.0449 USER MOD Single : A 11 A2G O4 : rot 142:sc= 0.536 USER MOD Single : A 11 A2G O6 : rot 27:sc= 0.992 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.0575 USER MOD Single : A 12 A2G O4 : rot 84:sc= 0.073 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -65.318 -71.154 -33.215 1.00 0.00 C HETATM 2 O ACE A 1 -66.058 -72.002 -32.716 1.00 0.00 O HETATM 3 CH3 ACE A 1 -64.228 -70.482 -32.386 1.00 0.00 C HETATM 0 H1 ACE A 1 -63.255 -70.683 -32.833 1.00 0.00 H new HETATM 0 H2 ACE A 1 -64.401 -69.406 -32.362 1.00 0.00 H new HETATM 0 H3 ACE A 1 -64.249 -70.876 -31.370 1.00 0.00 H new ATOM 7 N PRO A 2 -65.424 -70.788 -34.463 1.00 0.00 N ATOM 8 CA PRO A 2 -66.440 -71.355 -35.391 1.00 0.00 C ATOM 9 C PRO A 2 -66.540 -72.873 -35.269 1.00 0.00 C ATOM 10 O PRO A 2 -65.772 -73.500 -34.539 1.00 0.00 O ATOM 11 CB PRO A 2 -65.950 -70.951 -36.790 1.00 0.00 C ATOM 12 CG PRO A 2 -64.678 -70.177 -36.603 1.00 0.00 C ATOM 13 CD PRO A 2 -64.587 -69.792 -35.128 1.00 0.00 C ATOM 0 HA PRO A 2 -67.439 -70.981 -35.170 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.778 -71.832 -37.408 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.699 -70.345 -37.301 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.817 -70.778 -36.896 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.675 -69.287 -37.232 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.559 -69.826 -34.767 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.953 -68.780 -34.954 1.00 0.00 H new ATOM 21 N THR A 3 -67.491 -73.458 -35.990 1.00 0.00 N ATOM 22 CA THR A 3 -67.682 -74.904 -35.956 1.00 0.00 C ATOM 23 C THR A 3 -66.907 -75.574 -37.085 1.00 0.00 C ATOM 24 O THR A 3 -66.076 -74.944 -37.739 1.00 0.00 O ATOM 25 CB THR A 3 -69.171 -75.237 -36.087 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.663 -74.641 -37.268 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.937 -74.670 -34.891 1.00 0.00 C ATOM 0 H THR A 3 -68.137 -72.958 -36.601 1.00 0.00 H new ATOM 0 HA THR A 3 -67.308 -75.279 -35.003 1.00 0.00 H new ATOM 0 HB THR A 3 -69.302 -76.319 -36.120 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.996 -74.910 -34.990 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.550 -75.107 -33.971 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.812 -73.588 -34.859 1.00 0.00 H new ATOM 34 N THR A 4 -67.184 -76.854 -37.307 1.00 0.00 N ATOM 35 CA THR A 4 -66.505 -77.600 -38.362 1.00 0.00 C ATOM 36 C THR A 4 -67.491 -78.500 -39.100 1.00 0.00 C ATOM 37 O THR A 4 -68.381 -79.095 -38.492 1.00 0.00 O ATOM 38 CB THR A 4 -65.386 -78.452 -37.760 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.936 -79.275 -36.754 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.325 -77.548 -37.133 1.00 0.00 C ATOM 0 H THR A 4 -67.868 -77.394 -36.776 1.00 0.00 H new ATOM 0 HA THR A 4 -66.080 -76.888 -39.070 1.00 0.00 H new ATOM 0 HB THR A 4 -64.928 -79.058 -38.542 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.531 -78.161 -36.706 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.907 -76.893 -37.898 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.779 -76.944 -36.347 1.00 0.00 H new ATOM 47 N THR A 5 -67.326 -78.594 -40.415 1.00 0.00 N ATOM 48 CA THR A 5 -68.208 -79.424 -41.228 1.00 0.00 C ATOM 49 C THR A 5 -67.613 -80.816 -41.414 1.00 0.00 C ATOM 50 O THR A 5 -66.398 -80.999 -41.341 1.00 0.00 O ATOM 51 CB THR A 5 -68.426 -78.773 -42.596 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.279 -78.019 -42.923 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.633 -77.836 -42.539 1.00 0.00 C ATOM 0 H THR A 5 -66.596 -78.110 -40.938 1.00 0.00 H new ATOM 0 HA THR A 5 -69.165 -79.516 -40.714 1.00 0.00 H new ATOM 0 HB THR A 5 -68.604 -79.545 -43.344 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.783 -77.376 -43.516 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.522 -78.404 -42.265 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.456 -77.059 -41.795 1.00 0.00 H new ATOM 60 N PRO A 6 -68.447 -81.791 -41.654 1.00 0.00 N ATOM 61 CA PRO A 6 -68.013 -83.199 -41.852 1.00 0.00 C ATOM 62 C PRO A 6 -66.799 -83.299 -42.772 1.00 0.00 C ATOM 63 O PRO A 6 -66.935 -83.538 -43.972 1.00 0.00 O ATOM 64 CB PRO A 6 -69.233 -83.892 -42.482 1.00 0.00 C ATOM 65 CG PRO A 6 -70.306 -82.852 -42.619 1.00 0.00 C ATOM 66 CD PRO A 6 -69.899 -81.656 -41.760 1.00 0.00 C ATOM 0 HA PRO A 6 -67.704 -83.659 -40.914 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.978 -84.313 -43.454 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.573 -84.717 -41.857 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.420 -82.554 -43.661 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.268 -83.248 -42.293 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.181 -80.712 -42.226 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.377 -81.684 -40.781 1.00 0.00 H new ATOM 74 N LEU A 7 -65.614 -83.116 -42.201 1.00 0.00 N ATOM 75 CA LEU A 7 -64.382 -83.189 -42.978 1.00 0.00 C ATOM 76 C LEU A 7 -64.178 -84.596 -43.528 1.00 0.00 C ATOM 77 O LEU A 7 -63.089 -84.942 -43.987 1.00 0.00 O ATOM 78 CB LEU A 7 -63.188 -82.802 -42.103 1.00 0.00 C ATOM 79 CG LEU A 7 -62.839 -83.963 -41.172 1.00 0.00 C ATOM 80 CD1 LEU A 7 -61.741 -83.528 -40.201 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.084 -84.373 -40.383 1.00 0.00 C ATOM 0 H LEU A 7 -65.480 -82.917 -41.210 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.460 -82.493 -43.813 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.331 -82.554 -42.729 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.425 -81.913 -41.519 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.486 -84.809 -41.762 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.493 -84.356 -39.538 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.854 -83.235 -40.763 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.092 -82.682 -39.610 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -63.837 -85.201 -39.718 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -64.436 -83.527 -39.793 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -64.867 -84.684 -41.075 1.00 0.00 H new ATOM 93 N LYS A 8 -65.232 -85.405 -43.478 1.00 0.00 N ATOM 94 CA LYS A 8 -65.156 -86.775 -43.973 1.00 0.00 C ATOM 95 C LYS A 8 -63.861 -87.438 -43.516 1.00 0.00 C ATOM 96 O LYS A 8 -62.879 -87.462 -44.257 1.00 0.00 O ATOM 97 CB LYS A 8 -65.224 -86.781 -45.501 1.00 0.00 C ATOM 98 CG LYS A 8 -66.635 -86.401 -45.953 1.00 0.00 C ATOM 99 CD LYS A 8 -67.476 -87.668 -46.122 1.00 0.00 C ATOM 100 CE LYS A 8 -67.236 -88.258 -47.512 1.00 0.00 C ATOM 101 NZ LYS A 8 -67.385 -89.741 -47.455 1.00 0.00 N ATOM 0 H LYS A 8 -66.142 -85.138 -43.103 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.999 -87.336 -43.570 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.498 -86.078 -45.910 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.962 -87.768 -45.883 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -67.097 -85.740 -45.220 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.591 -85.853 -46.894 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -67.213 -88.397 -45.356 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -68.533 -87.436 -45.991 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -67.946 -87.838 -48.225 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.238 -87.995 -47.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -67.222 -90.143 -48.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -66.691 -90.134 -46.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -68.346 -89.981 -47.138 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.801 -87.984 -42.332 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.144 -76.363 -37.805 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.046 -75.592 -38.235 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.455 -74.846 -39.506 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.342 -74.041 -39.996 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.657 -73.949 -39.199 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.128 -73.363 -40.403 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.775 -74.787 -38.569 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.281 -75.697 -39.533 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.225 -75.568 -37.372 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.314 -76.484 -36.812 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.394 -75.698 -36.332 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.841 -74.230 -41.213 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.274 -75.078 -41.991 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.683 -73.321 -41.612 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.769 -76.532 -39.496 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.898 -73.871 -40.735 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.941 -73.321 -39.395 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.009 -72.281 -41.579 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.853 -73.464 -40.920 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.359 -73.568 -42.623 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.910 -77.096 -36.006 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.900 -74.871 -36.600 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.574 -74.127 -38.232 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.356 -73.165 -38.504 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.727 -75.567 -40.277 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.093 -76.285 -35.975 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.663 -77.167 -37.587 1.00 0.00 H new HETATM 147 O A2G A 11 -64.744 -81.227 -37.217 1.00 0.00 O HETATM 148 C1 A2G A 11 -66.018 -80.626 -37.146 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.843 -81.379 -36.100 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.175 -80.794 -35.996 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.129 -81.304 -34.749 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.820 -82.107 -33.803 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.695 -81.816 -34.902 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.717 -83.202 -35.207 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.999 -81.056 -36.033 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.595 -81.623 -36.250 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.680 -82.823 -37.004 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.261 -81.507 -36.275 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.218 -82.684 -36.632 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.597 -80.787 -36.118 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.016 -83.404 -35.861 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.365 -82.970 -33.713 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.275 -79.822 -35.704 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.712 -80.455 -35.086 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.625 -79.923 -36.783 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.409 -81.468 -36.373 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.117 -81.817 -35.290 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.929 -80.000 -35.774 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.152 -81.658 -33.970 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.111 -80.270 -34.404 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.945 -82.422 -36.400 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.484 -82.802 -37.563 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.974 -80.896 -36.773 1.00 0.00 H new HETATM 175 O A2G A 12 -66.869 -78.570 -45.154 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.427 -78.695 -43.822 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.033 -78.072 -43.719 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.531 -78.184 -42.355 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.110 -76.600 -44.132 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.802 -76.048 -44.164 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.743 -76.493 -45.521 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.879 -77.079 -46.482 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.086 -77.227 -45.527 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.683 -77.199 -46.935 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.096 -77.082 -46.848 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.461 -78.920 -42.074 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.834 -79.544 -42.931 1.00 0.00 O HETATM 188 C8 A2G A 12 -63.051 -78.982 -40.607 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.031 -78.047 -46.511 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.427 -76.147 -45.064 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.010 -77.689 -41.603 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.826 -77.977 -40.249 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.867 -79.402 -40.019 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.167 -79.611 -40.503 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.415 -78.108 -47.473 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.770 -76.742 -44.831 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.901 -75.443 -45.768 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.718 -76.052 -43.412 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.349 -78.601 -44.383 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.479 -77.062 -47.750 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.272 -76.362 -47.499 1.00 0.00 H new