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 3 THR OG1 : rot -57:sc= 0.479! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.072 USER MOD Single : A 10 A2G O4 : rot 124:sc= 1.06 USER MOD Single : A 10 A2G O6 : rot 46:sc= 1.05 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0589 USER MOD Single : A 11 A2G O4 : rot 95:sc= 0.0699 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.663 -7.357 -35.056 1.00 0.00 C HETATM 2 O ACE A 1 -27.227 -7.122 -33.930 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.093 -7.850 -35.254 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.639 -7.141 -35.876 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.078 -8.824 -35.742 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.585 -7.937 -34.285 1.00 0.00 H new ATOM 7 N PRO A 2 -26.935 -7.202 -36.129 1.00 0.00 N ATOM 8 CA PRO A 2 -25.527 -6.730 -36.091 1.00 0.00 C ATOM 9 C PRO A 2 -25.434 -5.228 -35.829 1.00 0.00 C ATOM 10 O PRO A 2 -25.700 -4.416 -36.715 1.00 0.00 O ATOM 11 CB PRO A 2 -24.967 -7.075 -37.480 1.00 0.00 C ATOM 12 CG PRO A 2 -26.077 -7.732 -38.248 1.00 0.00 C ATOM 13 CD PRO A 2 -27.379 -7.462 -37.498 1.00 0.00 C ATOM 0 HA PRO A 2 -24.969 -7.201 -35.282 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.623 -6.176 -37.992 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.109 -7.742 -37.395 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.129 -7.334 -39.261 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.900 -8.804 -38.335 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.914 -6.609 -37.916 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.055 -8.316 -37.546 1.00 0.00 H new ATOM 21 N THR A 3 -25.056 -4.869 -34.607 1.00 0.00 N ATOM 22 CA THR A 3 -24.932 -3.462 -34.239 1.00 0.00 C ATOM 23 C THR A 3 -23.836 -3.276 -33.196 1.00 0.00 C ATOM 24 O THR A 3 -24.016 -3.606 -32.025 1.00 0.00 O ATOM 25 CB THR A 3 -26.262 -2.949 -33.682 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.012 -2.118 -32.556 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.133 -4.134 -33.262 1.00 0.00 C ATOM 0 H THR A 3 -24.832 -5.526 -33.860 1.00 0.00 H new ATOM 0 HA THR A 3 -24.669 -2.894 -35.131 1.00 0.00 H new ATOM 0 HB THR A 3 -26.781 -2.375 -34.450 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.508 -2.622 -31.883 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.080 -3.767 -32.866 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.324 -4.770 -34.127 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.617 -4.711 -32.494 1.00 0.00 H new ATOM 35 N THR A 4 -22.697 -2.744 -33.631 1.00 0.00 N ATOM 36 CA THR A 4 -21.576 -2.517 -32.725 1.00 0.00 C ATOM 37 C THR A 4 -21.497 -1.047 -32.328 1.00 0.00 C ATOM 38 O THR A 4 -22.393 -0.262 -32.637 1.00 0.00 O ATOM 39 CB THR A 4 -20.269 -2.940 -33.397 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.263 -2.451 -34.721 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.172 -4.465 -33.434 1.00 0.00 C ATOM 0 H THR A 4 -22.527 -2.464 -34.597 1.00 0.00 H new ATOM 0 HA THR A 4 -21.731 -3.114 -31.827 1.00 0.00 H new ATOM 0 HB THR A 4 -19.425 -2.538 -32.836 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.239 -4.759 -33.914 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.196 -4.856 -32.417 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.013 -4.869 -33.998 1.00 0.00 H new ATOM 48 N THR A 5 -20.417 -0.681 -31.644 1.00 0.00 N ATOM 49 CA THR A 5 -20.231 0.698 -31.210 1.00 0.00 C ATOM 50 C THR A 5 -19.376 1.466 -32.214 1.00 0.00 C ATOM 51 O THR A 5 -18.760 0.875 -33.102 1.00 0.00 O ATOM 52 CB THR A 5 -19.558 0.727 -29.836 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.067 -0.563 -29.547 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 1.118 -28.767 1.00 0.00 C ATOM 0 H THR A 5 -19.663 -1.315 -31.380 1.00 0.00 H new ATOM 0 HA THR A 5 -21.210 1.173 -31.145 1.00 0.00 H new ATOM 0 HB THR A 5 -18.745 1.453 -29.843 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.094 1.137 -27.791 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.981 2.106 -28.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.390 0.390 -28.755 1.00 0.00 H new ATOM 61 N PRO A 6 -19.331 2.762 -32.084 1.00 0.00 N ATOM 62 CA PRO A 6 -18.537 3.641 -32.985 1.00 0.00 C ATOM 63 C PRO A 6 -17.043 3.573 -32.678 1.00 0.00 C ATOM 64 O PRO A 6 -16.636 3.613 -31.517 1.00 0.00 O ATOM 65 CB PRO A 6 -19.083 5.054 -32.725 1.00 0.00 C ATOM 66 CG PRO A 6 -20.165 4.922 -31.692 1.00 0.00 C ATOM 67 CD PRO A 6 -20.034 3.538 -31.063 1.00 0.00 C ATOM 0 HA PRO A 6 -18.633 3.337 -34.027 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.291 5.715 -32.372 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.477 5.490 -33.643 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.067 5.698 -30.933 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.147 5.044 -32.148 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.473 3.573 -30.129 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.009 3.108 -30.833 1.00 0.00 H new ATOM 75 N LEU A 7 -16.232 3.470 -33.726 1.00 0.00 N ATOM 76 CA LEU A 7 -14.786 3.398 -33.556 1.00 0.00 C ATOM 77 C LEU A 7 -14.239 4.731 -33.054 1.00 0.00 C ATOM 78 O LEU A 7 -14.737 5.795 -33.420 1.00 0.00 O ATOM 79 CB LEU A 7 -14.120 3.040 -34.887 1.00 0.00 C ATOM 80 CG LEU A 7 -12.636 2.757 -34.657 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.481 1.473 -33.838 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.934 2.588 -36.005 1.00 0.00 C ATOM 0 H LEU A 7 -16.549 3.435 -34.695 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.564 2.626 -32.820 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.604 2.167 -35.324 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.239 3.859 -35.597 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.188 3.590 -34.115 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.422 1.271 -33.674 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.981 1.592 -32.877 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.929 0.640 -34.379 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.875 2.386 -35.841 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.383 1.755 -36.547 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.043 3.502 -36.589 1.00 0.00 H new ATOM 94 N LYS A 8 -13.210 4.664 -32.215 1.00 0.00 N ATOM 95 CA LYS A 8 -12.602 5.872 -31.669 1.00 0.00 C ATOM 96 C LYS A 8 -11.657 6.503 -32.686 1.00 0.00 C ATOM 97 O LYS A 8 -11.138 7.596 -32.458 1.00 0.00 O ATOM 98 CB LYS A 8 -11.831 5.537 -30.391 1.00 0.00 C ATOM 99 CG LYS A 8 -10.466 4.951 -30.757 1.00 0.00 C ATOM 100 CD LYS A 8 -9.914 4.161 -29.569 1.00 0.00 C ATOM 101 CE LYS A 8 -8.464 3.764 -29.849 1.00 0.00 C ATOM 102 NZ LYS A 8 -7.548 4.779 -29.258 1.00 0.00 N ATOM 0 H LYS A 8 -12.782 3.793 -31.900 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.395 6.583 -31.438 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.703 6.434 -29.785 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.395 4.824 -29.790 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.559 4.302 -31.627 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.776 5.750 -31.028 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.969 4.763 -28.662 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.519 3.271 -29.398 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.257 2.781 -29.426 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.297 3.690 -30.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.562 4.509 -29.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.741 5.709 -29.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.701 4.828 -28.231 1.00 0.00 H new HETATM 116 N NH2 A 9 -11.400 5.876 -33.801 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.021 -2.766 -35.285 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.047 -1.825 -35.062 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.259 -1.035 -36.354 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.305 -0.037 -36.165 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.649 -2.001 -37.475 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.711 -1.295 -38.705 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.603 -3.114 -37.581 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.374 -2.565 -38.033 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.396 -3.764 -36.208 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.273 -4.799 -36.293 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.028 -4.135 -36.455 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.081 1.248 -36.414 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.998 1.675 -36.813 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.243 2.200 -36.143 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.665 -2.778 -37.391 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.866 -1.407 -39.189 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.225 -0.331 -35.836 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.096 1.919 -36.761 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.523 2.142 -35.091 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.942 3.220 -36.383 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.449 -5.474 -37.130 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.319 -4.250 -35.892 1.00 0.00 H new HETATM 0 H4 A2G A 10 -18.950 -3.868 -38.288 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.623 -2.438 -37.254 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.336 -0.522 -36.622 1.00 0.00 H new HETATM 0 H15 A2G A 10 -15.972 -3.387 -35.825 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.257 -5.409 -35.390 1.00 0.00 H new HETATM 148 O A2G A 11 -18.479 -0.865 -27.308 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.020 -0.546 -28.603 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.986 -1.595 -29.014 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.473 -1.299 -30.346 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.638 -2.979 -28.998 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.651 -3.969 -29.241 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.282 -3.227 -27.630 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.266 -3.331 -26.643 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.216 -2.066 -27.278 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.772 -2.263 -25.866 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.891 -1.411 -25.676 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.170 -1.159 -30.566 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.325 -1.270 -29.677 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.760 -0.809 -31.993 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.138 -2.460 -26.212 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.217 -4.212 -28.397 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.126 -1.198 -31.123 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.096 -1.594 -32.671 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.216 0.138 -32.281 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.675 -0.721 -32.049 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.003 -2.041 -25.126 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.037 -2.029 -27.994 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.856 -4.153 -27.665 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.403 -3.028 -29.773 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.154 -1.578 -28.310 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.249 -1.538 -24.772 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.064 -3.303 -25.720 1.00 0.00 H new