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 84:sc= 0.0573 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0758 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0643 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0565 USER MOD Single : A 11 A2G O4 : rot 155:sc= 0.888 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.759 USER MOD Single : A 12 A2G O3 : rot 86:sc= 0.0555 USER MOD Single : A 12 A2G O4 : rot 89:sc= -0.0845 USER MOD Single : A 12 A2G O6 : rot -18:sc= 0.265 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -68.287 -70.446 -33.695 1.00 0.00 C HETATM 2 O ACE A 1 -69.140 -71.300 -33.940 1.00 0.00 O HETATM 3 CH3 ACE A 1 -68.434 -69.512 -32.498 1.00 0.00 C HETATM 0 H1 ACE A 1 -67.587 -69.646 -31.826 1.00 0.00 H new HETATM 0 H2 ACE A 1 -68.463 -68.479 -32.844 1.00 0.00 H new HETATM 0 H3 ACE A 1 -69.358 -69.743 -31.968 1.00 0.00 H new ATOM 7 N PRO A 2 -67.224 -70.295 -34.436 1.00 0.00 N ATOM 8 CA PRO A 2 -66.946 -71.131 -35.634 1.00 0.00 C ATOM 9 C PRO A 2 -67.208 -72.612 -35.372 1.00 0.00 C ATOM 10 O PRO A 2 -67.379 -73.028 -34.226 1.00 0.00 O ATOM 11 CB PRO A 2 -65.459 -70.886 -35.938 1.00 0.00 C ATOM 12 CG PRO A 2 -64.952 -69.927 -34.901 1.00 0.00 C ATOM 13 CD PRO A 2 -66.167 -69.310 -34.212 1.00 0.00 C ATOM 0 HA PRO A 2 -67.597 -70.865 -36.467 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -64.899 -71.821 -35.905 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.333 -70.474 -36.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.322 -70.443 -34.177 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.339 -69.153 -35.362 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -65.987 -69.149 -33.149 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -66.423 -68.342 -34.642 1.00 0.00 H new ATOM 21 N THR A 3 -67.236 -73.401 -36.441 1.00 0.00 N ATOM 22 CA THR A 3 -67.478 -74.833 -36.314 1.00 0.00 C ATOM 23 C THR A 3 -66.697 -75.605 -37.373 1.00 0.00 C ATOM 24 O THR A 3 -65.865 -75.037 -38.080 1.00 0.00 O ATOM 25 CB THR A 3 -68.972 -75.127 -36.464 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.639 -73.924 -36.778 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.529 -75.671 -35.147 1.00 0.00 C ATOM 0 H THR A 3 -67.095 -73.076 -37.398 1.00 0.00 H new ATOM 0 HA THR A 3 -67.143 -75.152 -35.327 1.00 0.00 H new ATOM 0 HB THR A 3 -69.121 -75.865 -37.252 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.593 -75.878 -35.260 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.006 -76.590 -34.883 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.385 -74.932 -34.358 1.00 0.00 H new ATOM 34 N THR A 4 -66.972 -76.901 -37.477 1.00 0.00 N ATOM 35 CA THR A 4 -66.288 -77.740 -38.455 1.00 0.00 C ATOM 36 C THR A 4 -67.270 -78.707 -39.110 1.00 0.00 C ATOM 37 O THR A 4 -68.161 -79.245 -38.451 1.00 0.00 O ATOM 38 CB THR A 4 -65.169 -78.531 -37.773 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.721 -79.258 -36.698 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.112 -77.569 -37.229 1.00 0.00 C ATOM 0 H THR A 4 -67.658 -77.390 -36.902 1.00 0.00 H new ATOM 0 HA THR A 4 -65.861 -77.096 -39.224 1.00 0.00 H new ATOM 0 HB THR A 4 -64.707 -79.206 -38.493 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.318 -78.137 -36.745 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.693 -76.987 -38.050 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.571 -76.896 -36.504 1.00 0.00 H new ATOM 47 N THR A 5 -67.102 -78.923 -40.411 1.00 0.00 N ATOM 48 CA THR A 5 -67.979 -79.827 -41.145 1.00 0.00 C ATOM 49 C THR A 5 -67.381 -81.228 -41.198 1.00 0.00 C ATOM 50 O THR A 5 -66.162 -81.398 -41.159 1.00 0.00 O ATOM 51 CB THR A 5 -68.193 -79.306 -42.569 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.963 -78.814 -43.057 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.212 -78.166 -42.557 1.00 0.00 C ATOM 0 H THR A 5 -66.372 -78.488 -40.975 1.00 0.00 H new ATOM 0 HA THR A 5 -68.937 -79.873 -40.628 1.00 0.00 H new ATOM 0 HB THR A 5 -68.562 -80.113 -43.203 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.360 -77.800 -43.573 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.160 -78.530 -42.161 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.843 -77.355 -41.929 1.00 0.00 H new ATOM 60 N PRO A 6 -68.217 -82.227 -41.286 1.00 0.00 N ATOM 61 CA PRO A 6 -67.781 -83.648 -41.341 1.00 0.00 C ATOM 62 C PRO A 6 -66.609 -83.849 -42.298 1.00 0.00 C ATOM 63 O PRO A 6 -66.679 -83.479 -43.469 1.00 0.00 O ATOM 64 CB PRO A 6 -69.022 -84.411 -41.832 1.00 0.00 C ATOM 65 CG PRO A 6 -70.108 -83.397 -42.039 1.00 0.00 C ATOM 66 CD PRO A 6 -69.673 -82.110 -41.342 1.00 0.00 C ATOM 0 HA PRO A 6 -67.426 -83.997 -40.371 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.807 -84.940 -42.760 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -69.328 -85.160 -41.102 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.271 -83.221 -43.102 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -71.051 -83.756 -41.627 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.983 -81.227 -41.900 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -70.107 -82.027 -40.346 1.00 0.00 H new ATOM 74 N LEU A 7 -65.531 -84.437 -41.788 1.00 0.00 N ATOM 75 CA LEU A 7 -64.349 -84.684 -42.606 1.00 0.00 C ATOM 76 C LEU A 7 -64.674 -85.649 -43.741 1.00 0.00 C ATOM 77 O LEU A 7 -64.894 -86.839 -43.513 1.00 0.00 O ATOM 78 CB LEU A 7 -63.229 -85.267 -41.743 1.00 0.00 C ATOM 79 CG LEU A 7 -61.938 -84.482 -41.982 1.00 0.00 C ATOM 80 CD1 LEU A 7 -60.808 -85.090 -41.150 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.570 -84.548 -43.466 1.00 0.00 C ATOM 0 H LEU A 7 -65.452 -84.749 -40.820 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.022 -83.736 -43.033 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -63.506 -85.220 -40.690 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -63.078 -86.319 -41.987 1.00 0.00 H new ATOM 0 HG LEU A 7 -62.086 -83.443 -41.688 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.889 -84.530 -41.321 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -61.069 -85.044 -40.093 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.660 -86.129 -41.443 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.650 -83.989 -43.638 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.423 -85.588 -43.758 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -62.375 -84.114 -44.060 1.00 0.00 H new ATOM 93 N LYS A 8 -64.704 -85.130 -44.964 1.00 0.00 N ATOM 94 CA LYS A 8 -65.005 -85.955 -46.128 1.00 0.00 C ATOM 95 C LYS A 8 -66.499 -86.253 -46.202 1.00 0.00 C ATOM 96 O LYS A 8 -67.152 -86.423 -45.173 1.00 0.00 O ATOM 97 CB LYS A 8 -64.224 -87.269 -46.051 1.00 0.00 C ATOM 98 CG LYS A 8 -63.809 -87.700 -47.459 1.00 0.00 C ATOM 99 CD LYS A 8 -63.299 -89.142 -47.423 1.00 0.00 C ATOM 100 CE LYS A 8 -62.945 -89.594 -48.841 1.00 0.00 C ATOM 101 NZ LYS A 8 -64.119 -90.279 -49.452 1.00 0.00 N ATOM 0 H LYS A 8 -64.525 -84.148 -45.174 1.00 0.00 H new ATOM 0 HA LYS A 8 -64.711 -85.408 -47.024 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -63.342 -87.144 -45.423 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -64.837 -88.042 -45.589 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -64.657 -87.620 -48.140 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -63.031 -87.038 -47.839 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -62.423 -89.213 -46.778 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -64.060 -89.798 -47.000 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -62.656 -88.735 -49.446 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -62.089 -90.269 -48.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -63.879 -90.586 -50.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -64.375 -91.108 -48.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -64.924 -89.622 -49.489 1.00 0.00 H new HETATM 115 N NH2 A 9 -67.083 -86.326 -47.368 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.903 -73.812 -36.224 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.960 -74.137 -37.220 1.00 0.00 C HETATM 121 C2 A2G A 10 -71.211 -73.235 -38.430 1.00 0.00 C HETATM 122 N2 A2G A 10 -70.260 -73.540 -39.491 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.070 -71.772 -38.002 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.428 -70.925 -39.083 1.00 0.00 O HETATM 125 C4 A2G A 10 -71.993 -71.497 -36.813 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.346 -71.610 -37.228 1.00 0.00 O HETATM 127 C5 A2G A 10 -71.713 -72.515 -35.704 1.00 0.00 C HETATM 128 C6 A2G A 10 -72.693 -72.302 -34.549 1.00 0.00 C HETATM 129 O6 A2G A 10 -73.080 -70.936 -34.502 1.00 0.00 O HETATM 130 C7 A2G A 10 -70.673 -73.910 -40.699 1.00 0.00 C HETATM 131 O7 A2G A 10 -71.864 -74.017 -40.996 1.00 0.00 O HETATM 132 C8 A2G A 10 -69.583 -74.262 -41.706 1.00 0.00 C HETATM 0 HO4 A2G A 10 -73.635 -72.543 -37.151 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -72.400 -70.804 -39.096 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -69.260 -73.468 -39.303 1.00 0.00 H new HETATM 0 H8B A2G A 10 -68.938 -73.397 -41.861 1.00 0.00 H new HETATM 0 H8A A2G A 10 -68.990 -75.093 -41.324 1.00 0.00 H new HETATM 0 H8 A2G A 10 -70.041 -74.548 -42.653 1.00 0.00 H new HETATM 0 H6 A2G A 10 -72.229 -72.592 -33.606 1.00 0.00 H new HETATM 0 H5 A2G A 10 -70.692 -72.392 -35.344 1.00 0.00 H new HETATM 0 H4 A2G A 10 -71.811 -70.490 -36.437 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.037 -71.577 -37.714 1.00 0.00 H new HETATM 0 H2 A2G A 10 -72.218 -73.409 -38.809 1.00 0.00 H new HETATM 0 H15 A2G A 10 -73.709 -70.799 -33.763 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.570 -72.935 -34.681 1.00 0.00 H new HETATM 147 O A2G A 11 -64.523 -81.241 -36.979 1.00 0.00 O HETATM 148 C1 A2G A 11 -65.799 -80.640 -36.964 1.00 0.00 C HETATM 149 C2 A2G A 11 -66.623 -81.295 -35.855 1.00 0.00 C HETATM 150 N2 A2G A 11 -67.957 -80.709 -35.807 1.00 0.00 N HETATM 151 C3 A2G A 11 -65.911 -81.096 -34.516 1.00 0.00 C HETATM 152 O3 A2G A 11 -66.601 -81.810 -33.501 1.00 0.00 O HETATM 153 C4 A2G A 11 -64.476 -81.616 -34.619 1.00 0.00 C HETATM 154 O4 A2G A 11 -64.493 -83.023 -34.796 1.00 0.00 O HETATM 155 C5 A2G A 11 -63.781 -80.960 -35.813 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.375 -81.540 -35.976 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.447 -82.958 -35.991 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.045 -81.466 -35.898 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.002 -82.690 -36.027 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.381 -80.731 -35.868 1.00 0.00 C HETATM 0 HO4 A2G A 11 -63.669 -83.306 -35.245 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.172 -82.681 -33.364 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.057 -79.699 -35.702 1.00 0.00 H new HETATM 0 H8B A2G A 11 -70.474 -80.183 -34.930 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.431 -80.032 -36.703 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.195 -81.452 -35.949 1.00 0.00 H new HETATM 0 H6 A2G A 11 -61.735 -81.206 -35.159 1.00 0.00 H new HETATM 0 H5 A2G A 11 -63.715 -79.884 -35.650 1.00 0.00 H new HETATM 0 H4 A2G A 11 -63.935 -81.372 -33.704 1.00 0.00 H new HETATM 0 H3 A2G A 11 -65.896 -80.035 -34.267 1.00 0.00 H new HETATM 0 H2 A2G A 11 -66.722 -82.361 -36.058 1.00 0.00 H new HETATM 0 H15 A2G A 11 -61.547 -83.330 -36.096 1.00 0.00 H new HETATM 0 H14 A2G A 11 -61.926 -81.178 -36.901 1.00 0.00 H new HETATM 175 O A2G A 12 -66.846 -79.600 -45.251 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.335 -79.713 -43.942 1.00 0.00 C HETATM 177 C2 A2G A 12 -64.842 -79.382 -43.981 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.269 -79.492 -42.644 1.00 0.00 N HETATM 179 C3 A2G A 12 -64.658 -77.961 -44.516 1.00 0.00 C HETATM 180 O3 A2G A 12 -63.273 -77.691 -44.678 1.00 0.00 O HETATM 181 C4 A2G A 12 -65.363 -77.830 -45.868 1.00 0.00 C HETATM 182 O4 A2G A 12 -64.709 -78.649 -46.825 1.00 0.00 O HETATM 183 C5 A2G A 12 -66.821 -78.273 -45.727 1.00 0.00 C HETATM 184 C6 A2G A 12 -67.508 -78.229 -47.094 1.00 0.00 C HETATM 185 O6 A2G A 12 -68.624 -79.107 -47.090 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.219 -80.274 -42.410 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.672 -80.942 -43.287 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.752 -80.356 -40.960 1.00 0.00 C HETATM 0 HO4 A2G A 12 -65.106 -79.545 -46.815 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -62.980 -78.004 -45.559 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.680 -78.961 -41.876 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.471 -79.362 -40.612 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.560 -80.743 -40.339 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.891 -81.021 -40.892 1.00 0.00 H new HETATM 0 H6 A2G A 12 -66.806 -78.519 -47.876 1.00 0.00 H new HETATM 0 H5 A2G A 12 -67.340 -77.608 -45.036 1.00 0.00 H new HETATM 0 H4 A2G A 12 -65.329 -76.791 -46.197 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.087 -77.249 -43.811 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.330 -80.087 -44.636 1.00 0.00 H new HETATM 0 H15 A2G A 12 -68.536 -79.745 -46.351 1.00 0.00 H new HETATM 0 H14 A2G A 12 -67.832 -77.213 -47.318 1.00 0.00 H new