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 93:sc= 0.0627 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0599 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0418 USER MOD Single : A 11 A2G O3 : rot 92:sc= 0.0627 USER MOD Single : A 11 A2G O4 : rot 91:sc=-0.00579 USER MOD Single : A 11 A2G O6 : rot -5:sc= 0.605 USER MOD Single : A 12 A2G O3 : rot 91:sc= 0.0552 USER MOD Single : A 12 A2G O4 : rot 85:sc= 0.0721 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -65.152 -71.517 -33.089 1.00 0.00 C HETATM 2 O ACE A 1 -65.936 -72.342 -32.620 1.00 0.00 O HETATM 3 CH3 ACE A 1 -64.031 -70.931 -32.236 1.00 0.00 C HETATM 0 H1 ACE A 1 -63.068 -71.167 -32.689 1.00 0.00 H new HETATM 0 H2 ACE A 1 -64.148 -69.849 -32.175 1.00 0.00 H new HETATM 0 H3 ACE A 1 -64.075 -71.358 -31.234 1.00 0.00 H new ATOM 7 N PRO A 2 -65.234 -71.106 -34.325 1.00 0.00 N ATOM 8 CA PRO A 2 -66.275 -71.589 -35.272 1.00 0.00 C ATOM 9 C PRO A 2 -66.455 -73.103 -35.202 1.00 0.00 C ATOM 10 O PRO A 2 -65.725 -73.793 -34.491 1.00 0.00 O ATOM 11 CB PRO A 2 -65.759 -71.166 -36.657 1.00 0.00 C ATOM 12 CG PRO A 2 -64.449 -70.465 -36.441 1.00 0.00 C ATOM 13 CD PRO A 2 -64.343 -70.134 -34.955 1.00 0.00 C ATOM 0 HA PRO A 2 -67.254 -71.170 -35.039 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.630 -72.035 -37.302 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.473 -70.506 -37.150 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.619 -71.100 -36.752 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.398 -69.556 -37.040 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.320 -70.234 -34.593 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.655 -69.110 -34.748 1.00 0.00 H new ATOM 21 N THR A 3 -67.434 -73.611 -35.942 1.00 0.00 N ATOM 22 CA THR A 3 -67.704 -75.044 -35.957 1.00 0.00 C ATOM 23 C THR A 3 -66.961 -75.717 -37.108 1.00 0.00 C ATOM 24 O THR A 3 -66.108 -75.106 -37.751 1.00 0.00 O ATOM 25 CB THR A 3 -69.207 -75.292 -36.101 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.664 -74.630 -37.259 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.944 -74.729 -34.886 1.00 0.00 C ATOM 0 H THR A 3 -68.050 -73.056 -36.536 1.00 0.00 H new ATOM 0 HA THR A 3 -67.356 -75.470 -35.016 1.00 0.00 H new ATOM 0 HB THR A 3 -69.396 -76.363 -36.174 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.014 -74.908 -34.994 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.583 -75.220 -33.982 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.761 -73.657 -34.814 1.00 0.00 H new ATOM 34 N THR A 4 -67.293 -76.979 -37.363 1.00 0.00 N ATOM 35 CA THR A 4 -66.651 -77.724 -38.440 1.00 0.00 C ATOM 36 C THR A 4 -67.675 -78.562 -39.198 1.00 0.00 C ATOM 37 O THR A 4 -68.608 -79.105 -38.606 1.00 0.00 O ATOM 38 CB THR A 4 -65.564 -78.636 -37.868 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.017 -79.161 -36.640 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.288 -77.829 -37.618 1.00 0.00 C ATOM 0 H THR A 4 -67.997 -77.503 -36.843 1.00 0.00 H new ATOM 0 HA THR A 4 -66.201 -77.011 -39.131 1.00 0.00 H new ATOM 0 HB THR A 4 -65.352 -79.439 -38.574 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.517 -78.484 -37.211 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.940 -77.399 -38.557 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.497 -77.029 -36.908 1.00 0.00 H new ATOM 47 N THR A 5 -67.496 -78.663 -40.511 1.00 0.00 N ATOM 48 CA THR A 5 -68.413 -79.437 -41.340 1.00 0.00 C ATOM 49 C THR A 5 -67.897 -80.863 -41.517 1.00 0.00 C ATOM 50 O THR A 5 -66.695 -81.112 -41.444 1.00 0.00 O ATOM 51 CB THR A 5 -68.569 -78.771 -42.709 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.340 -78.178 -43.065 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.640 -77.680 -42.636 1.00 0.00 C ATOM 0 H THR A 5 -66.730 -78.222 -41.021 1.00 0.00 H new ATOM 0 HA THR A 5 -69.383 -79.473 -40.844 1.00 0.00 H new ATOM 0 HB THR A 5 -68.862 -79.518 -43.447 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.747 -77.209 -43.613 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.591 -78.123 -42.341 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.346 -76.930 -41.902 1.00 0.00 H new ATOM 60 N PRO A 6 -68.784 -81.794 -41.744 1.00 0.00 N ATOM 61 CA PRO A 6 -68.422 -83.225 -41.932 1.00 0.00 C ATOM 62 C PRO A 6 -67.225 -83.395 -42.862 1.00 0.00 C ATOM 63 O PRO A 6 -67.381 -83.497 -44.079 1.00 0.00 O ATOM 64 CB PRO A 6 -69.681 -83.864 -42.541 1.00 0.00 C ATOM 65 CG PRO A 6 -70.704 -82.776 -42.679 1.00 0.00 C ATOM 66 CD PRO A 6 -70.227 -81.586 -41.848 1.00 0.00 C ATOM 0 HA PRO A 6 -68.125 -83.690 -40.992 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -69.457 -84.308 -43.511 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -70.054 -84.665 -41.903 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.821 -82.491 -43.724 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.678 -83.120 -42.331 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -70.461 -80.639 -42.334 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.701 -81.567 -40.867 1.00 0.00 H new ATOM 74 N LEU A 7 -66.030 -83.425 -42.281 1.00 0.00 N ATOM 75 CA LEU A 7 -64.812 -83.584 -43.068 1.00 0.00 C ATOM 76 C LEU A 7 -64.788 -84.948 -43.749 1.00 0.00 C ATOM 77 O LEU A 7 -63.722 -85.484 -44.051 1.00 0.00 O ATOM 78 CB LEU A 7 -63.585 -83.439 -42.165 1.00 0.00 C ATOM 79 CG LEU A 7 -63.557 -84.588 -41.155 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.211 -84.597 -40.428 1.00 0.00 C ATOM 81 CD2 LEU A 7 -64.684 -84.399 -40.138 1.00 0.00 C ATOM 0 H LEU A 7 -65.879 -83.342 -41.276 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.792 -82.809 -43.834 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.675 -83.446 -42.765 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.615 -82.482 -41.643 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.693 -85.535 -41.678 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.192 -85.416 -39.709 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.407 -84.731 -41.152 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -62.074 -83.651 -39.905 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -64.665 -85.217 -39.418 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -64.548 -83.452 -39.615 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -65.644 -84.393 -40.655 1.00 0.00 H new ATOM 93 N LYS A 8 -65.972 -85.505 -43.988 1.00 0.00 N ATOM 94 CA LYS A 8 -66.076 -86.808 -44.635 1.00 0.00 C ATOM 95 C LYS A 8 -65.733 -87.922 -43.651 1.00 0.00 C ATOM 96 O LYS A 8 -64.575 -88.073 -43.262 1.00 0.00 O ATOM 97 CB LYS A 8 -65.128 -86.874 -45.833 1.00 0.00 C ATOM 98 CG LYS A 8 -65.729 -87.781 -46.909 1.00 0.00 C ATOM 99 CD LYS A 8 -64.776 -87.856 -48.104 1.00 0.00 C ATOM 100 CE LYS A 8 -65.112 -86.742 -49.096 1.00 0.00 C ATOM 101 NZ LYS A 8 -63.946 -86.509 -49.995 1.00 0.00 N ATOM 0 H LYS A 8 -66.866 -85.078 -43.745 1.00 0.00 H new ATOM 0 HA LYS A 8 -67.102 -86.942 -44.977 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -64.963 -85.874 -46.235 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.156 -87.257 -45.521 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.901 -88.778 -46.504 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -66.697 -87.394 -47.226 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -63.744 -87.758 -47.766 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.861 -88.828 -48.590 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.989 -87.016 -49.683 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -65.360 -85.826 -48.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -64.174 -85.751 -50.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -63.120 -86.230 -49.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -63.729 -87.383 -50.516 1.00 0.00 H new HETATM 115 N NH2 A 9 -66.674 -88.726 -43.235 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.206 -76.274 -37.869 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.077 -75.527 -38.266 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.453 -74.713 -39.506 1.00 0.00 C HETATM 122 N2 A2G A 10 -69.310 -73.927 -39.955 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.626 -73.792 -39.166 1.00 0.00 C HETATM 124 O3 A2G A 10 -72.064 -73.130 -40.343 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.774 -74.621 -38.589 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.289 -75.484 -39.594 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.261 -75.457 -37.415 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.383 -76.353 -36.888 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.620 -75.660 -36.969 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.754 -74.138 -41.143 1.00 0.00 C HETATM 131 O7 A2G A 10 -69.157 -74.995 -41.929 1.00 0.00 O HETATM 132 C8 A2G A 10 -67.515 -73.309 -41.461 1.00 0.00 C HETATM 0 HO4 A2G A 10 -72.810 -76.339 -39.568 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.792 -73.641 -40.754 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.930 -73.202 -39.346 1.00 0.00 H new HETATM 0 H8B A2G A 10 -67.769 -72.249 -41.431 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.739 -73.517 -40.724 1.00 0.00 H new HETATM 0 H8 A2G A 10 -67.150 -73.567 -42.455 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.181 -76.638 -35.856 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.919 -74.796 -36.619 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.564 -73.954 -38.243 1.00 0.00 H new HETATM 0 H3 A2G A 10 -71.307 -73.053 -38.431 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.745 -75.389 -40.310 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.339 -76.234 -36.633 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.431 -77.274 -37.469 1.00 0.00 H new HETATM 147 O A2G A 11 -64.130 -80.331 -35.919 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.468 -80.428 -36.352 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.294 -81.074 -35.233 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.693 -81.163 -35.635 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.168 -80.243 -33.952 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.795 -80.933 -32.881 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.690 -80.026 -33.620 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.095 -81.269 -33.275 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.976 -79.441 -34.838 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.484 -79.285 -34.537 1.00 0.00 C HETATM 157 O6 A2G A 11 -61.726 -79.843 -35.600 1.00 0.00 O HETATM 158 C7 A2G A 11 -68.285 -82.340 -35.806 1.00 0.00 C HETATM 159 O7 A2G A 11 -67.704 -83.413 -35.639 1.00 0.00 O HETATM 160 C8 A2G A 11 -69.723 -82.302 -36.314 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.719 -81.686 -34.078 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.135 -81.494 -32.422 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.226 -80.307 -35.788 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.344 -81.753 -35.607 1.00 0.00 H new HETATM 0 H8A A2G A 11 -69.753 -81.806 -37.284 1.00 0.00 H new HETATM 0 H8 A2G A 11 -70.100 -83.320 -36.414 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.237 -79.783 -33.599 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.401 -78.467 -35.080 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.603 -79.336 -32.781 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.650 -79.276 -34.099 1.00 0.00 H new HETATM 0 H2 A2G A 11 -65.917 -82.079 -35.045 1.00 0.00 H new HETATM 0 H15 A2G A 11 -62.329 -80.273 -36.242 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.235 -78.231 -34.413 1.00 0.00 H new HETATM 175 O A2G A 12 -67.080 -78.873 -45.277 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.596 -78.977 -43.958 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.145 -78.490 -43.941 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.602 -78.581 -42.590 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.093 -77.042 -44.432 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.741 -76.628 -44.547 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.775 -76.941 -45.798 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.015 -77.659 -46.760 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.181 -77.537 -45.712 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.836 -77.517 -47.095 1.00 0.00 C HETATM 185 O6 A2G A 12 -69.239 -77.353 -46.953 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.462 -79.220 -42.350 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.800 -79.765 -43.233 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.949 -79.162 -40.915 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.273 -78.604 -46.742 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -63.419 -76.810 -45.455 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -65.106 -78.147 -41.817 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.778 -78.124 -40.632 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.688 -79.603 -40.246 1.00 0.00 H new HETATM 0 H8 A2G A 12 -62.014 -79.718 -40.840 1.00 0.00 H new HETATM 0 H6 A2G A 12 -67.620 -78.445 -47.625 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.783 -76.953 -45.016 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.842 -75.894 -46.094 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.610 -76.399 -43.719 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.544 -79.117 -44.600 1.00 0.00 H new HETATM 0 H15 A2G A 12 -69.658 -77.339 -47.839 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.423 -76.704 -47.693 1.00 0.00 H new