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 -81:sc= 0.0771 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0676 USER MOD Single : A 10 A2G O4 : rot 133:sc= 1.03 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.675 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0528 USER MOD Single : A 11 A2G O4 : rot 83:sc= 0.0168 USER MOD Single : A 11 A2G O6 : rot 180:sc= -0.226 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.530 -6.530 -37.201 1.00 0.00 C HETATM 2 O ACE A 1 -26.722 -5.462 -36.621 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.363 -6.920 -38.419 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.708 -7.058 -39.279 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.894 -7.850 -38.214 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.083 -6.131 -38.635 1.00 0.00 H new ATOM 7 N PRO A 2 -25.616 -7.377 -36.814 1.00 0.00 N ATOM 8 CA PRO A 2 -24.729 -7.133 -35.644 1.00 0.00 C ATOM 9 C PRO A 2 -24.179 -5.708 -35.632 1.00 0.00 C ATOM 10 O PRO A 2 -23.258 -5.383 -36.381 1.00 0.00 O ATOM 11 CB PRO A 2 -23.593 -8.155 -35.803 1.00 0.00 C ATOM 12 CG PRO A 2 -23.876 -8.934 -37.055 1.00 0.00 C ATOM 13 CD PRO A 2 -25.326 -8.661 -37.449 1.00 0.00 C ATOM 0 HA PRO A 2 -25.267 -7.244 -34.702 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.628 -7.652 -35.871 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.546 -8.818 -34.939 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.199 -8.634 -37.854 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -23.719 -9.999 -36.887 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.445 -8.610 -38.531 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.993 -9.445 -37.092 1.00 0.00 H new ATOM 21 N THR A 3 -24.749 -4.867 -34.776 1.00 0.00 N ATOM 22 CA THR A 3 -24.306 -3.481 -34.675 1.00 0.00 C ATOM 23 C THR A 3 -23.219 -3.342 -33.614 1.00 0.00 C ATOM 24 O THR A 3 -22.980 -4.261 -32.832 1.00 0.00 O ATOM 25 CB THR A 3 -25.491 -2.580 -34.315 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.426 -3.317 -33.542 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.162 -2.083 -35.596 1.00 0.00 C ATOM 0 H THR A 3 -25.512 -5.117 -34.147 1.00 0.00 H new ATOM 0 HA THR A 3 -23.898 -3.178 -35.639 1.00 0.00 H new ATOM 0 HB THR A 3 -25.137 -1.725 -33.738 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.986 -3.860 -34.136 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.005 -1.442 -35.340 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.442 -1.517 -36.188 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.517 -2.935 -36.175 1.00 0.00 H new ATOM 35 N THR A 4 -22.563 -2.186 -33.593 1.00 0.00 N ATOM 36 CA THR A 4 -21.503 -1.936 -32.625 1.00 0.00 C ATOM 37 C THR A 4 -21.599 -0.516 -32.078 1.00 0.00 C ATOM 38 O THR A 4 -22.528 0.223 -32.402 1.00 0.00 O ATOM 39 CB THR A 4 -20.136 -2.142 -33.282 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.234 -1.789 -34.645 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.728 -3.613 -33.181 1.00 0.00 C ATOM 0 H THR A 4 -22.746 -1.412 -34.232 1.00 0.00 H new ATOM 0 HA THR A 4 -21.618 -2.638 -31.799 1.00 0.00 H new ATOM 0 HB THR A 4 -19.392 -1.525 -32.779 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.754 -3.754 -33.650 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.671 -3.903 -32.132 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.468 -4.232 -33.689 1.00 0.00 H new ATOM 48 N THR A 5 -20.631 -0.140 -31.248 1.00 0.00 N ATOM 49 CA THR A 5 -20.618 1.195 -30.662 1.00 0.00 C ATOM 50 C THR A 5 -19.727 2.128 -31.477 1.00 0.00 C ATOM 51 O THR A 5 -18.925 1.681 -32.295 1.00 0.00 O ATOM 52 CB THR A 5 -20.105 1.128 -29.221 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.303 -0.024 -29.081 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.285 1.029 -28.254 1.00 0.00 C ATOM 0 H THR A 5 -19.852 -0.736 -30.968 1.00 0.00 H new ATOM 0 HA THR A 5 -21.636 1.584 -30.668 1.00 0.00 H new ATOM 0 HB THR A 5 -19.528 2.025 -28.997 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.914 0.982 -27.230 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.923 1.905 -28.368 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.860 0.130 -28.473 1.00 0.00 H new ATOM 61 N PRO A 6 -19.861 3.409 -31.266 1.00 0.00 N ATOM 62 CA PRO A 6 -19.059 4.437 -31.981 1.00 0.00 C ATOM 63 C PRO A 6 -17.628 4.514 -31.456 1.00 0.00 C ATOM 64 O PRO A 6 -17.341 5.256 -30.515 1.00 0.00 O ATOM 65 CB PRO A 6 -19.806 5.756 -31.724 1.00 0.00 C ATOM 66 CG PRO A 6 -21.001 5.425 -30.878 1.00 0.00 C ATOM 67 CD PRO A 6 -20.793 4.019 -30.319 1.00 0.00 C ATOM 0 HA PRO A 6 -18.965 4.205 -33.042 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.160 6.472 -31.216 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.114 6.215 -32.664 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -21.110 6.147 -30.069 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -21.915 5.471 -31.471 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.381 4.045 -29.310 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.731 3.466 -30.266 1.00 0.00 H new ATOM 75 N LEU A 7 -16.735 3.743 -32.068 1.00 0.00 N ATOM 76 CA LEU A 7 -15.337 3.733 -31.653 1.00 0.00 C ATOM 77 C LEU A 7 -14.490 2.945 -32.646 1.00 0.00 C ATOM 78 O LEU A 7 -14.876 1.860 -33.083 1.00 0.00 O ATOM 79 CB LEU A 7 -15.209 3.110 -30.262 1.00 0.00 C ATOM 80 CG LEU A 7 -13.826 3.422 -29.688 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.953 3.752 -28.200 1.00 0.00 C ATOM 82 CD2 LEU A 7 -12.916 2.204 -29.864 1.00 0.00 C ATOM 0 H LEU A 7 -16.952 3.121 -32.847 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.979 4.762 -31.623 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.984 3.502 -29.604 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.355 2.031 -30.320 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.398 4.276 -30.214 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.967 3.974 -27.791 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.602 4.618 -28.074 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.380 2.899 -27.673 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.930 2.425 -29.455 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.344 1.351 -29.338 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.825 1.968 -30.924 1.00 0.00 H new ATOM 94 N LYS A 8 -13.332 3.495 -32.998 1.00 0.00 N ATOM 95 CA LYS A 8 -12.438 2.833 -33.940 1.00 0.00 C ATOM 96 C LYS A 8 -11.638 1.738 -33.241 1.00 0.00 C ATOM 97 O LYS A 8 -11.884 0.553 -33.461 1.00 0.00 O ATOM 98 CB LYS A 8 -11.479 3.855 -34.556 1.00 0.00 C ATOM 99 CG LYS A 8 -10.635 3.176 -35.636 1.00 0.00 C ATOM 100 CD LYS A 8 -9.897 4.241 -36.450 1.00 0.00 C ATOM 101 CE LYS A 8 -9.038 3.562 -37.519 1.00 0.00 C ATOM 102 NZ LYS A 8 -7.714 3.203 -36.938 1.00 0.00 N ATOM 0 H LYS A 8 -12.993 4.391 -32.648 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.041 2.380 -34.727 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.041 4.684 -34.986 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.833 4.274 -33.785 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.920 2.493 -35.178 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.272 2.580 -36.289 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.613 4.917 -36.918 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.270 4.845 -35.794 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.539 2.668 -37.889 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.905 4.229 -38.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.130 2.741 -37.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.236 4.064 -36.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.851 2.552 -36.139 1.00 0.00 H new HETATM 116 N NH2 A 9 -10.688 2.068 -32.409 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.146 -2.431 -35.466 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.004 -1.351 -35.179 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.287 -0.606 -36.484 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.167 0.530 -36.233 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.941 -1.566 -37.480 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.077 -0.920 -38.738 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.066 -2.813 -37.641 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.849 -2.456 -38.279 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.763 -3.414 -36.266 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.802 -4.594 -36.420 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.636 -4.168 -37.111 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.802 1.766 -36.558 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.720 2.030 -37.083 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.798 2.872 -36.224 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.096 -2.850 -37.791 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.342 -1.192 -39.327 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.078 0.373 -35.801 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.736 2.688 -36.749 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.980 2.885 -35.149 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.391 3.834 -36.535 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.287 -5.403 -36.967 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.690 -3.754 -35.805 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.595 -3.549 -38.247 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.924 -1.858 -37.110 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.350 -0.234 -36.899 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.019 -4.923 -37.209 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.533 -4.988 -35.440 1.00 0.00 H new HETATM 148 O A2G A 11 -18.787 -0.006 -26.805 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.288 0.139 -28.116 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.230 -0.941 -28.347 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.679 -0.824 -29.692 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.868 -2.319 -28.158 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.867 -3.321 -28.243 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.540 -2.384 -26.784 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.549 -2.318 -25.769 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.506 -1.208 -26.632 1.00 0.00 C HETATM 157 C6 A2G A 11 -20.114 -1.218 -25.228 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.923 -0.063 -25.054 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.373 -0.684 -29.891 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.556 -0.645 -28.971 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.921 -0.562 -31.342 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.314 -1.381 -25.602 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.535 -3.528 -27.345 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.308 -0.850 -30.495 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.214 -1.457 -31.891 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.389 0.311 -31.797 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.837 -0.453 -31.377 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.323 -1.238 -24.478 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.300 -1.289 -27.375 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.091 -3.320 -26.693 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.613 -2.485 -28.936 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.420 -0.814 -27.629 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.314 -0.070 -24.155 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.711 -2.118 -25.085 1.00 0.00 H new