USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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= 1.06 USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.0128 (180deg=-0.18) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0477 USER MOD Single : A 10 A2G O4 : rot 128:sc= 0.993 USER MOD Single : A 10 A2G O6 : rot 34:sc= 1.07 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0579 USER MOD Single : A 11 A2G O4 : rot 91:sc= 0.0751 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.857 -5.823 -35.819 1.00 0.00 C HETATM 2 O ACE A 1 -27.561 -5.234 -34.780 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.307 -6.178 -36.134 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.605 -5.697 -37.065 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.403 -7.259 -36.237 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.950 -5.833 -35.325 1.00 0.00 H new ATOM 7 N PRO A 2 -26.957 -6.172 -36.697 1.00 0.00 N ATOM 8 CA PRO A 2 -25.507 -5.893 -36.524 1.00 0.00 C ATOM 9 C PRO A 2 -25.255 -4.468 -36.037 1.00 0.00 C ATOM 10 O PRO A 2 -25.515 -3.502 -36.755 1.00 0.00 O ATOM 11 CB PRO A 2 -24.905 -6.108 -37.921 1.00 0.00 C ATOM 12 CG PRO A 2 -26.033 -6.494 -38.831 1.00 0.00 C ATOM 13 CD PRO A 2 -27.224 -6.871 -37.953 1.00 0.00 C ATOM 0 HA PRO A 2 -25.060 -6.540 -35.769 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.418 -5.199 -38.275 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.145 -6.889 -37.897 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.291 -5.667 -39.493 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.744 -7.332 -39.465 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.167 -6.552 -38.397 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.289 -7.949 -37.806 1.00 0.00 H new ATOM 21 N THR A 3 -24.746 -4.347 -34.817 1.00 0.00 N ATOM 22 CA THR A 3 -24.460 -3.037 -34.243 1.00 0.00 C ATOM 23 C THR A 3 -23.270 -3.111 -33.293 1.00 0.00 C ATOM 24 O THR A 3 -23.174 -4.026 -32.474 1.00 0.00 O ATOM 25 CB THR A 3 -25.688 -2.518 -33.489 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.851 -2.739 -34.272 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.527 -1.020 -33.222 1.00 0.00 C ATOM 0 H THR A 3 -24.524 -5.135 -34.209 1.00 0.00 H new ATOM 0 HA THR A 3 -24.215 -2.353 -35.056 1.00 0.00 H new ATOM 0 HB THR A 3 -25.784 -3.046 -32.540 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.140 -3.670 -34.173 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.401 -0.650 -32.685 1.00 0.00 H new ATOM 0 HG22 THR A 3 -24.634 -0.852 -32.621 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.432 -0.490 -34.170 1.00 0.00 H new ATOM 35 N THR A 4 -22.365 -2.143 -33.404 1.00 0.00 N ATOM 36 CA THR A 4 -21.186 -2.112 -32.545 1.00 0.00 C ATOM 37 C THR A 4 -20.900 -0.686 -32.089 1.00 0.00 C ATOM 38 O THR A 4 -21.601 0.254 -32.462 1.00 0.00 O ATOM 39 CB THR A 4 -19.976 -2.681 -33.292 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.148 -2.436 -34.674 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.905 -4.191 -33.057 1.00 0.00 C ATOM 0 H THR A 4 -22.424 -1.376 -34.074 1.00 0.00 H new ATOM 0 HA THR A 4 -21.378 -2.726 -31.665 1.00 0.00 H new ATOM 0 HB THR A 4 -19.059 -2.212 -32.936 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.045 -4.602 -33.587 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.802 -4.389 -31.990 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.817 -4.660 -33.427 1.00 0.00 H new ATOM 48 N THR A 5 -19.856 -0.540 -31.279 1.00 0.00 N ATOM 49 CA THR A 5 -19.462 0.767 -30.765 1.00 0.00 C ATOM 50 C THR A 5 -18.355 1.386 -31.616 1.00 0.00 C ATOM 51 O THR A 5 -17.587 0.672 -32.261 1.00 0.00 O ATOM 52 CB THR A 5 -18.985 0.650 -29.315 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.456 -0.647 -29.120 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.179 0.863 -28.379 1.00 0.00 C ATOM 0 H THR A 5 -19.267 -1.311 -30.964 1.00 0.00 H new ATOM 0 HA THR A 5 -20.337 1.415 -30.808 1.00 0.00 H new ATOM 0 HB THR A 5 -18.221 1.398 -29.104 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.849 0.781 -27.343 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.602 1.853 -28.548 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.937 0.106 -28.579 1.00 0.00 H new ATOM 61 N PRO A 6 -18.264 2.688 -31.634 1.00 0.00 N ATOM 62 CA PRO A 6 -17.238 3.410 -32.433 1.00 0.00 C ATOM 63 C PRO A 6 -15.850 2.796 -32.273 1.00 0.00 C ATOM 64 O PRO A 6 -15.362 2.625 -31.155 1.00 0.00 O ATOM 65 CB PRO A 6 -17.261 4.847 -31.892 1.00 0.00 C ATOM 66 CG PRO A 6 -18.295 4.892 -30.805 1.00 0.00 C ATOM 67 CD PRO A 6 -19.126 3.613 -30.898 1.00 0.00 C ATOM 0 HA PRO A 6 -17.458 3.358 -33.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.282 5.128 -31.504 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.505 5.554 -32.685 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -17.819 4.968 -29.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -18.931 5.770 -30.919 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.376 3.226 -29.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.067 3.785 -31.421 1.00 0.00 H new ATOM 75 N LEU A 7 -15.219 2.464 -33.395 1.00 0.00 N ATOM 76 CA LEU A 7 -13.886 1.875 -33.363 1.00 0.00 C ATOM 77 C LEU A 7 -12.858 2.894 -32.881 1.00 0.00 C ATOM 78 O LEU A 7 -11.744 2.960 -33.401 1.00 0.00 O ATOM 79 CB LEU A 7 -13.500 1.380 -34.758 1.00 0.00 C ATOM 80 CG LEU A 7 -13.508 2.554 -35.737 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.786 2.151 -37.024 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.955 2.934 -36.063 1.00 0.00 C ATOM 0 H LEU A 7 -15.606 2.592 -34.330 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.899 1.035 -32.669 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.512 0.921 -34.732 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.199 0.612 -35.089 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.999 3.406 -35.287 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.792 2.988 -37.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.756 1.878 -36.793 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.295 1.299 -37.475 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.963 3.771 -36.761 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.463 2.081 -36.514 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.471 3.221 -35.147 1.00 0.00 H new ATOM 94 N LYS A 8 -13.240 3.686 -31.884 1.00 0.00 N ATOM 95 CA LYS A 8 -12.343 4.699 -31.339 1.00 0.00 C ATOM 96 C LYS A 8 -12.796 5.123 -29.945 1.00 0.00 C ATOM 97 O LYS A 8 -13.860 4.708 -29.485 1.00 0.00 O ATOM 98 CB LYS A 8 -12.313 5.918 -32.261 1.00 0.00 C ATOM 99 CG LYS A 8 -13.744 6.358 -32.575 1.00 0.00 C ATOM 100 CD LYS A 8 -13.719 7.709 -33.292 1.00 0.00 C ATOM 101 CE LYS A 8 -13.848 8.835 -32.265 1.00 0.00 C ATOM 102 NZ LYS A 8 -15.259 8.917 -31.793 1.00 0.00 N ATOM 0 H LYS A 8 -14.157 3.647 -31.440 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.343 4.272 -31.268 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.767 6.733 -31.786 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.785 5.676 -33.184 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.236 5.612 -33.200 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.322 6.434 -31.654 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.790 7.818 -33.852 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.535 7.765 -34.013 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.181 8.651 -31.422 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.546 9.783 -32.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.446 9.871 -31.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.902 8.721 -32.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.414 8.217 -31.040 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.049 5.932 -29.244 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.389 -3.683 -35.624 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.934 -2.398 -35.402 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.214 -1.753 -36.760 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.764 -0.416 -36.576 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.201 -2.625 -37.533 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.387 -2.091 -38.835 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.645 -4.047 -37.639 1.00 0.00 C HETATM 127 O4 A2G A 10 -18.480 -4.040 -38.451 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.291 -4.574 -36.242 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.614 -5.940 -36.368 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.276 -5.766 -36.811 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.166 0.652 -37.094 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.128 0.585 -37.752 1.00 0.00 O HETATM 133 C8 A2G A 10 -19.818 1.998 -36.799 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.744 -4.475 -37.971 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.798 -2.555 -39.466 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.624 -0.298 -36.040 1.00 0.00 H new HETATM 0 H8B A2G A 10 -20.835 2.003 -37.191 1.00 0.00 H new HETATM 0 H8A A2G A 10 -19.844 2.161 -35.722 1.00 0.00 H new HETATM 0 H8 A2G A 10 -19.242 2.793 -37.273 1.00 0.00 H new HETATM 0 H6 A2G A 10 -19.163 -6.566 -37.071 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.201 -4.662 -35.649 1.00 0.00 H new HETATM 0 H4 A2G A 10 -20.399 -4.695 -38.086 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.157 -2.645 -37.010 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.284 -1.670 -37.322 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.915 -4.932 -36.443 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.626 -6.454 -35.407 1.00 0.00 H new HETATM 148 O A2G A 11 -17.884 -0.756 -26.840 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.409 -0.702 -28.168 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.602 -1.969 -28.435 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.050 -1.933 -29.784 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.521 -3.176 -28.273 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.765 -4.369 -28.419 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.164 -3.143 -26.882 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.166 -3.366 -25.898 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.829 -1.779 -26.636 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.325 -1.708 -25.190 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.459 -0.856 -25.120 1.00 0.00 O HETATM 159 C7 A2G A 11 -14.741 -2.036 -29.995 1.00 0.00 C HETATM 160 O7 A2G A 11 -13.924 -2.167 -29.083 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.277 -1.846 -31.435 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.787 -2.507 -25.616 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.529 -4.717 -27.534 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.679 -1.827 -30.580 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.745 -2.598 -32.070 1.00 0.00 H new HETATM 0 H8A A2G A 11 -14.561 -0.852 -31.781 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.193 -1.952 -31.485 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.534 -1.332 -24.541 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.666 -1.657 -27.323 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.923 -3.923 -26.822 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.301 -3.146 -29.034 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.776 -2.039 -27.728 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.778 -0.811 -24.194 1.00 0.00 H new HETATM 0 H14 A2G A 11 -19.583 -2.705 -24.834 1.00 0.00 H new