USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= -0.374 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0496 USER MOD Single : A 10 A2G O4 : rot 81:sc= 0.0762 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0662 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0512 USER MOD Single : A 11 A2G O4 : rot 122:sc= 1.03 USER MOD Single : A 11 A2G O6 : rot 103:sc= 1.44 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.028 -51.844 -20.307 1.00 0.00 C HETATM 2 O ACE A 1 0.697 -52.211 -19.342 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.114 -50.849 -20.135 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.916 -49.961 -20.735 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.048 -51.307 -20.462 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.196 -50.567 -19.085 1.00 0.00 H new ATOM 7 N PRO A 2 0.254 -52.282 -21.515 1.00 0.00 N ATOM 8 CA PRO A 2 1.332 -53.256 -21.836 1.00 0.00 C ATOM 9 C PRO A 2 2.645 -52.906 -21.139 1.00 0.00 C ATOM 10 O PRO A 2 3.150 -51.791 -21.271 1.00 0.00 O ATOM 11 CB PRO A 2 1.485 -53.173 -23.362 1.00 0.00 C ATOM 12 CG PRO A 2 0.495 -52.155 -23.847 1.00 0.00 C ATOM 13 CD PRO A 2 -0.493 -51.897 -22.711 1.00 0.00 C ATOM 0 HA PRO A 2 1.081 -54.259 -21.492 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.500 -52.883 -23.633 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.297 -54.143 -23.822 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.002 -51.233 -24.131 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.026 -52.519 -24.733 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.798 -50.851 -22.674 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.400 -52.490 -22.826 1.00 0.00 H new ATOM 21 N THR A 3 3.191 -53.865 -20.399 1.00 0.00 N ATOM 22 CA THR A 3 4.445 -53.645 -19.686 1.00 0.00 C ATOM 23 C THR A 3 5.622 -54.170 -20.502 1.00 0.00 C ATOM 24 O THR A 3 5.440 -54.757 -21.568 1.00 0.00 O ATOM 25 CB THR A 3 4.405 -54.353 -18.331 1.00 0.00 C ATOM 26 OG1 THR A 3 4.328 -55.744 -18.549 1.00 0.00 O ATOM 27 CG2 THR A 3 3.170 -53.906 -17.548 1.00 0.00 C ATOM 0 H THR A 3 2.789 -54.795 -20.277 1.00 0.00 H new ATOM 0 HA THR A 3 4.572 -52.573 -19.532 1.00 0.00 H new ATOM 0 HB THR A 3 5.302 -54.105 -17.764 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.147 -54.414 -16.584 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.210 -52.828 -17.390 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.271 -54.157 -18.112 1.00 0.00 H new ATOM 34 N THR A 4 6.831 -53.954 -19.994 1.00 0.00 N ATOM 35 CA THR A 4 8.033 -54.408 -20.683 1.00 0.00 C ATOM 36 C THR A 4 9.017 -55.026 -19.696 1.00 0.00 C ATOM 37 O THR A 4 8.989 -54.720 -18.503 1.00 0.00 O ATOM 38 CB THR A 4 8.698 -53.233 -21.403 1.00 0.00 C ATOM 39 OG1 THR A 4 9.055 -52.262 -20.445 1.00 0.00 O ATOM 40 CG2 THR A 4 7.718 -52.611 -22.397 1.00 0.00 C ATOM 0 H THR A 4 7.004 -53.470 -19.113 1.00 0.00 H new ATOM 0 HA THR A 4 7.746 -55.165 -21.413 1.00 0.00 H new ATOM 0 HB THR A 4 9.580 -53.584 -21.939 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.198 -51.775 -22.906 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.420 -53.360 -23.131 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.837 -52.254 -21.864 1.00 0.00 H new ATOM 47 N THR A 5 9.885 -55.897 -20.199 1.00 0.00 N ATOM 48 CA THR A 5 10.871 -56.555 -19.350 1.00 0.00 C ATOM 49 C THR A 5 12.082 -55.651 -19.135 1.00 0.00 C ATOM 50 O THR A 5 12.326 -54.728 -19.912 1.00 0.00 O ATOM 51 CB THR A 5 11.320 -57.870 -19.991 1.00 0.00 C ATOM 52 OG1 THR A 5 12.738 -57.958 -19.942 1.00 0.00 O ATOM 53 CG2 THR A 5 10.854 -57.914 -21.447 1.00 0.00 C ATOM 0 H THR A 5 9.926 -56.162 -21.183 1.00 0.00 H new ATOM 0 HA THR A 5 10.410 -56.762 -18.384 1.00 0.00 H new ATOM 0 HB THR A 5 10.884 -58.708 -19.447 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.028 -58.800 -20.351 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.174 -58.851 -21.903 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.767 -57.845 -21.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.289 -57.077 -21.994 1.00 0.00 H new ATOM 61 N PRO A 6 12.834 -55.904 -18.099 1.00 0.00 N ATOM 62 CA PRO A 6 14.042 -55.105 -17.760 1.00 0.00 C ATOM 63 C PRO A 6 14.903 -54.820 -18.989 1.00 0.00 C ATOM 64 O PRO A 6 15.674 -55.672 -19.430 1.00 0.00 O ATOM 65 CB PRO A 6 14.807 -55.973 -16.748 1.00 0.00 C ATOM 66 CG PRO A 6 14.007 -57.230 -16.557 1.00 0.00 C ATOM 67 CD PRO A 6 12.615 -56.982 -17.137 1.00 0.00 C ATOM 0 HA PRO A 6 13.776 -54.127 -17.360 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.807 -56.204 -17.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.929 -55.446 -15.802 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.487 -58.070 -17.059 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.942 -57.486 -15.499 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.216 -57.875 -17.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.904 -56.692 -16.364 1.00 0.00 H new ATOM 75 N LEU A 7 14.765 -53.618 -19.536 1.00 0.00 N ATOM 76 CA LEU A 7 15.534 -53.232 -20.714 1.00 0.00 C ATOM 77 C LEU A 7 15.459 -51.724 -20.933 1.00 0.00 C ATOM 78 O LEU A 7 15.385 -50.951 -19.978 1.00 0.00 O ATOM 79 CB LEU A 7 14.998 -53.957 -21.949 1.00 0.00 C ATOM 80 CG LEU A 7 16.117 -54.102 -22.981 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.866 -55.414 -22.742 1.00 0.00 C ATOM 82 CD2 LEU A 7 15.513 -54.110 -24.388 1.00 0.00 C ATOM 0 H LEU A 7 14.133 -52.898 -19.186 1.00 0.00 H new ATOM 0 HA LEU A 7 16.575 -53.512 -20.553 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.616 -54.939 -21.670 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.164 -53.401 -22.377 1.00 0.00 H new ATOM 0 HG LEU A 7 16.810 -53.266 -22.886 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.664 -55.517 -23.478 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.295 -55.411 -21.740 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.174 -56.251 -22.838 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.309 -54.213 -25.125 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.821 -54.947 -24.482 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.978 -53.176 -24.560 1.00 0.00 H new ATOM 94 N LYS A 8 15.477 -51.313 -22.197 1.00 0.00 N ATOM 95 CA LYS A 8 15.410 -49.895 -22.530 1.00 0.00 C ATOM 96 C LYS A 8 14.874 -49.702 -23.945 1.00 0.00 C ATOM 97 O LYS A 8 13.786 -50.179 -24.269 1.00 0.00 O ATOM 98 CB LYS A 8 16.799 -49.266 -22.418 1.00 0.00 C ATOM 99 CG LYS A 8 17.816 -50.139 -23.157 1.00 0.00 C ATOM 100 CD LYS A 8 19.100 -49.340 -23.392 1.00 0.00 C ATOM 101 CE LYS A 8 20.293 -50.295 -23.448 1.00 0.00 C ATOM 102 NZ LYS A 8 21.524 -49.532 -23.799 1.00 0.00 N ATOM 0 H LYS A 8 15.537 -51.937 -23.002 1.00 0.00 H new ATOM 0 HA LYS A 8 14.734 -49.408 -21.828 1.00 0.00 H new ATOM 0 HB2 LYS A 8 16.790 -48.262 -22.841 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.082 -49.168 -21.370 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.034 -51.034 -22.575 1.00 0.00 H new ATOM 0 HG3 LYS A 8 17.402 -50.471 -24.109 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.026 -48.779 -24.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.240 -48.613 -22.592 1.00 0.00 H new ATOM 0 HE2 LYS A 8 20.421 -50.790 -22.486 1.00 0.00 H new ATOM 0 HE3 LYS A 8 20.113 -51.076 -24.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 22.336 -50.181 -23.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.399 -49.079 -24.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 21.698 -48.803 -23.078 1.00 0.00 H new HETATM 116 N NH2 A 9 15.578 -49.028 -24.813 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.772 -56.375 -16.827 1.00 0.00 O HETATM 121 C1 A2G A 10 5.525 -56.411 -18.215 1.00 0.00 C HETATM 122 C2 A2G A 10 5.390 -57.876 -18.638 1.00 0.00 C HETATM 123 N2 A2G A 10 5.140 -57.962 -20.073 1.00 0.00 N HETATM 124 C3 A2G A 10 4.240 -58.519 -17.863 1.00 0.00 C HETATM 125 O3 A2G A 10 4.190 -59.908 -18.153 1.00 0.00 O HETATM 126 C4 A2G A 10 4.461 -58.319 -16.362 1.00 0.00 C HETATM 127 O4 A2G A 10 5.608 -59.050 -15.952 1.00 0.00 O HETATM 128 C5 A2G A 10 4.672 -56.832 -16.072 1.00 0.00 C HETATM 129 C6 A2G A 10 4.983 -56.636 -14.586 1.00 0.00 C HETATM 130 O6 A2G A 10 4.333 -57.646 -13.829 1.00 0.00 O HETATM 131 C7 A2G A 10 5.986 -58.591 -20.882 1.00 0.00 C HETATM 132 O7 A2G A 10 7.017 -59.132 -20.483 1.00 0.00 O HETATM 133 C8 A2G A 10 5.650 -58.550 -22.368 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.416 -58.537 -16.164 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.679 -60.404 -17.464 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.301 -57.532 -20.462 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.676 -59.011 -22.534 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.624 -57.514 -22.707 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.410 -59.095 -22.928 1.00 0.00 H new HETATM 0 H6 A2G A 10 4.649 -55.651 -14.260 1.00 0.00 H new HETATM 0 H5 A2G A 10 3.771 -56.278 -16.334 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.588 -58.675 -15.814 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.300 -58.053 -18.157 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.317 -58.405 -18.416 1.00 0.00 H new HETATM 0 H15 A2G A 10 4.533 -57.522 -12.878 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.059 -56.678 -14.420 1.00 0.00 H new HETATM 148 O A2G A 11 10.795 -51.258 -21.633 1.00 0.00 O HETATM 149 C1 A2G A 11 10.433 -51.962 -20.467 1.00 0.00 C HETATM 150 C2 A2G A 11 10.750 -51.081 -19.258 1.00 0.00 C HETATM 151 N2 A2G A 11 10.397 -51.775 -18.024 1.00 0.00 N HETATM 152 C3 A2G A 11 9.964 -49.773 -19.369 1.00 0.00 C HETATM 153 O3 A2G A 11 10.351 -48.897 -18.320 1.00 0.00 O HETATM 154 C4 A2G A 11 10.260 -49.115 -20.718 1.00 0.00 C HETATM 155 O4 A2G A 11 11.620 -48.708 -20.758 1.00 0.00 O HETATM 156 C5 A2G A 11 9.994 -50.116 -21.844 1.00 0.00 C HETATM 157 C6 A2G A 11 10.372 -49.493 -23.190 1.00 0.00 C HETATM 158 O6 A2G A 11 11.784 -49.381 -23.280 1.00 0.00 O HETATM 159 C7 A2G A 11 11.295 -51.971 -17.064 1.00 0.00 C HETATM 160 O7 A2G A 11 12.461 -51.588 -17.150 1.00 0.00 O HETATM 161 C8 A2G A 11 10.786 -52.646 -15.795 1.00 0.00 C HETATM 0 HO4 A2G A 11 12.067 -49.134 -21.520 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.130 -48.374 -18.602 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.444 -52.116 -17.896 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.998 -52.038 -15.350 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.389 -53.631 -16.041 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.606 -52.752 -15.085 1.00 0.00 H new HETATM 0 H6 A2G A 11 9.911 -48.510 -23.290 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.938 -50.385 -21.851 1.00 0.00 H new HETATM 0 H4 A2G A 11 9.616 -48.245 -20.846 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.897 -49.982 -19.292 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.818 -50.863 -19.239 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.132 -50.092 -23.857 1.00 0.00 H new HETATM 0 H14 A2G A 11 9.993 -50.107 -24.006 1.00 0.00 H new