USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 -71:sc= 0.531 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00995) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0676 USER MOD Single : A 10 A2G O4 : rot 95:sc= -0.0161 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.178 -9.056 -48.170 1.00 0.00 C HETATM 2 O ACE A 1 -26.560 -10.088 -47.912 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.753 -8.816 -49.562 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.834 -8.698 -49.494 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.316 -7.912 -49.985 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.520 -9.666 -50.203 1.00 0.00 H new ATOM 7 N PRO A 2 -27.372 -8.122 -47.280 1.00 0.00 N ATOM 8 CA PRO A 2 -26.870 -8.217 -45.883 1.00 0.00 C ATOM 9 C PRO A 2 -27.124 -9.595 -45.276 1.00 0.00 C ATOM 10 O PRO A 2 -26.280 -10.134 -44.561 1.00 0.00 O ATOM 11 CB PRO A 2 -27.648 -7.133 -45.120 1.00 0.00 C ATOM 12 CG PRO A 2 -28.563 -6.472 -46.110 1.00 0.00 C ATOM 13 CD PRO A 2 -28.095 -6.871 -47.507 1.00 0.00 C ATOM 0 HA PRO A 2 -25.790 -8.075 -45.835 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.218 -7.572 -44.301 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.966 -6.406 -44.680 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.594 -6.786 -45.947 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.537 -5.389 -45.992 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.935 -7.011 -48.187 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.451 -6.110 -47.948 1.00 0.00 H new ATOM 21 N THR A 3 -28.293 -10.158 -45.568 1.00 0.00 N ATOM 22 CA THR A 3 -28.647 -11.472 -45.045 1.00 0.00 C ATOM 23 C THR A 3 -29.602 -12.187 -45.995 1.00 0.00 C ATOM 24 O THR A 3 -30.815 -12.194 -45.783 1.00 0.00 O ATOM 25 CB THR A 3 -29.303 -11.329 -43.670 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.966 -12.540 -43.336 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.316 -10.183 -43.703 1.00 0.00 C ATOM 0 H THR A 3 -29.005 -9.729 -46.159 1.00 0.00 H new ATOM 0 HA THR A 3 -27.735 -12.062 -44.952 1.00 0.00 H new ATOM 0 HB THR A 3 -28.539 -11.114 -42.923 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.764 -12.641 -43.896 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.783 -10.082 -42.723 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.806 -9.254 -43.960 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.081 -10.395 -44.449 1.00 0.00 H new ATOM 35 N THR A 4 -29.048 -12.786 -47.044 1.00 0.00 N ATOM 36 CA THR A 4 -29.862 -13.500 -48.021 1.00 0.00 C ATOM 37 C THR A 4 -29.064 -14.638 -48.653 1.00 0.00 C ATOM 38 O THR A 4 -27.910 -14.871 -48.297 1.00 0.00 O ATOM 39 CB THR A 4 -30.333 -12.537 -49.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.567 -11.342 -49.051 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.812 -12.210 -48.905 1.00 0.00 C ATOM 0 H THR A 4 -28.047 -12.792 -47.239 1.00 0.00 H new ATOM 0 HA THR A 4 -30.728 -13.919 -47.508 1.00 0.00 H new ATOM 0 HB THR A 4 -30.201 -13.002 -50.090 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.866 -10.725 -49.751 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.146 -11.524 -49.683 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.398 -13.128 -48.954 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.948 -11.745 -47.929 1.00 0.00 H new ATOM 49 N THR A 5 -29.690 -15.343 -49.590 1.00 0.00 N ATOM 50 CA THR A 5 -29.031 -16.456 -50.262 1.00 0.00 C ATOM 51 C THR A 5 -29.504 -16.567 -51.707 1.00 0.00 C ATOM 52 O THR A 5 -30.517 -15.976 -52.088 1.00 0.00 O ATOM 53 CB THR A 5 -29.330 -17.762 -49.523 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.728 -17.933 -49.458 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.773 -17.693 -48.100 1.00 0.00 C ATOM 0 H THR A 5 -30.646 -15.165 -49.899 1.00 0.00 H new ATOM 0 HA THR A 5 -27.956 -16.273 -50.258 1.00 0.00 H new ATOM 0 HB THR A 5 -28.867 -18.595 -50.052 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.989 -18.626 -47.579 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.694 -17.540 -48.138 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.238 -16.864 -47.567 1.00 0.00 H new ATOM 62 N PRO A 6 -28.792 -17.309 -52.510 1.00 0.00 N ATOM 63 CA PRO A 6 -29.117 -17.488 -53.951 1.00 0.00 C ATOM 64 C PRO A 6 -30.301 -18.429 -54.156 1.00 0.00 C ATOM 65 O PRO A 6 -30.554 -19.313 -53.339 1.00 0.00 O ATOM 66 CB PRO A 6 -27.837 -18.082 -54.561 1.00 0.00 C ATOM 67 CG PRO A 6 -26.839 -18.212 -53.448 1.00 0.00 C ATOM 68 CD PRO A 6 -27.597 -18.059 -52.131 1.00 0.00 C ATOM 0 HA PRO A 6 -29.410 -16.547 -54.417 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.040 -19.053 -55.012 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.452 -17.438 -55.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.339 -19.180 -53.492 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.065 -17.449 -53.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.851 -19.027 -51.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.006 -17.524 -51.388 1.00 0.00 H new ATOM 76 N LEU A 7 -31.024 -18.230 -55.254 1.00 0.00 N ATOM 77 CA LEU A 7 -32.184 -19.062 -55.554 1.00 0.00 C ATOM 78 C LEU A 7 -31.746 -20.465 -55.962 1.00 0.00 C ATOM 79 O LEU A 7 -31.063 -20.644 -56.971 1.00 0.00 O ATOM 80 CB LEU A 7 -33.001 -18.432 -56.683 1.00 0.00 C ATOM 81 CG LEU A 7 -34.476 -18.799 -56.514 1.00 0.00 C ATOM 82 CD1 LEU A 7 -35.294 -18.162 -57.638 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.630 -20.320 -56.571 1.00 0.00 C ATOM 0 H LEU A 7 -30.829 -17.506 -55.946 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.799 -19.132 -54.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.882 -17.349 -56.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.637 -18.783 -57.649 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.834 -18.431 -55.552 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -36.345 -18.424 -57.517 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.184 -17.078 -57.599 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.937 -18.529 -58.600 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.681 -20.584 -56.451 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.272 -20.686 -57.533 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.048 -20.775 -55.770 1.00 0.00 H new ATOM 95 N LYS A 8 -32.143 -21.457 -55.173 1.00 0.00 N ATOM 96 CA LYS A 8 -31.785 -22.841 -55.461 1.00 0.00 C ATOM 97 C LYS A 8 -32.709 -23.800 -54.717 1.00 0.00 C ATOM 98 O LYS A 8 -32.443 -25.000 -54.660 1.00 0.00 O ATOM 99 CB LYS A 8 -30.336 -23.102 -55.050 1.00 0.00 C ATOM 100 CG LYS A 8 -29.537 -23.574 -56.265 1.00 0.00 C ATOM 101 CD LYS A 8 -28.076 -23.792 -55.864 1.00 0.00 C ATOM 102 CE LYS A 8 -27.284 -22.505 -56.098 1.00 0.00 C ATOM 103 NZ LYS A 8 -26.928 -22.396 -57.541 1.00 0.00 N ATOM 0 H LYS A 8 -32.709 -21.330 -54.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.894 -23.009 -56.532 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -29.894 -22.193 -54.641 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.300 -23.856 -54.263 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -29.960 -24.500 -56.654 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.599 -22.835 -57.064 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -28.015 -24.083 -54.815 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -27.646 -24.607 -56.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -27.874 -21.641 -55.792 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -26.380 -22.506 -55.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -26.291 -21.586 -57.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -26.452 -23.268 -57.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -27.792 -22.257 -58.102 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.785 -23.339 -54.140 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.625 -20.265 -49.484 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.069 -19.109 -50.158 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.593 -19.176 -50.269 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.094 -18.022 -51.006 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.198 -19.204 -48.864 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.592 -19.453 -48.953 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.534 -20.314 -48.046 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.920 -21.579 -48.563 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.013 -20.171 -48.132 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.342 -21.301 -47.349 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.339 -20.983 -45.965 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.746 -18.170 -52.155 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.966 -19.270 -52.663 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.272 -16.893 -52.800 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.243 -21.893 -49.198 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.756 -20.418 -48.905 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.942 -17.085 -50.633 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.969 -16.402 -52.120 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.439 -16.223 -53.012 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.785 -17.139 -53.730 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.321 -21.445 -47.702 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.713 -19.210 -47.714 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.848 -20.235 -47.005 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.031 -18.243 -48.378 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.878 -20.080 -50.806 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.911 -21.708 -45.464 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.873 -22.238 -47.516 1.00 10.00 H new