USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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 -65:sc= 1.11 USER MOD Single : A 4 THR OG1 : rot 4:sc= -1.92 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0665 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.097 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00329 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.702 -10.291 -49.158 1.00 0.00 C HETATM 2 O ACE A 1 -27.605 -11.449 -48.750 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.648 -9.980 -50.650 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.577 -9.498 -50.955 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.810 -9.314 -50.853 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.519 -10.906 -51.210 1.00 0.00 H new ATOM 7 N PRO A 2 -27.853 -9.281 -48.347 1.00 0.00 N ATOM 8 CA PRO A 2 -27.922 -9.431 -46.868 1.00 0.00 C ATOM 9 C PRO A 2 -28.825 -10.589 -46.453 1.00 0.00 C ATOM 10 O PRO A 2 -28.352 -11.611 -45.956 1.00 0.00 O ATOM 11 CB PRO A 2 -28.490 -8.092 -46.372 1.00 0.00 C ATOM 12 CG PRO A 2 -28.723 -7.238 -47.584 1.00 0.00 C ATOM 13 CD PRO A 2 -27.976 -7.881 -48.751 1.00 0.00 C ATOM 0 HA PRO A 2 -26.945 -9.659 -46.442 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.420 -8.247 -45.825 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.794 -7.608 -45.687 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.788 -7.167 -47.804 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.365 -6.223 -47.412 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.528 -7.780 -49.685 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.000 -7.421 -48.906 1.00 0.00 H new ATOM 21 N THR A 3 -30.127 -10.421 -46.660 1.00 0.00 N ATOM 22 CA THR A 3 -31.087 -11.458 -46.303 1.00 0.00 C ATOM 23 C THR A 3 -31.281 -12.431 -47.461 1.00 0.00 C ATOM 24 O THR A 3 -32.410 -12.734 -47.849 1.00 0.00 O ATOM 25 CB THR A 3 -32.431 -10.824 -45.936 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.425 -11.837 -45.853 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.826 -9.806 -47.008 1.00 0.00 C ATOM 0 H THR A 3 -30.539 -9.583 -47.070 1.00 0.00 H new ATOM 0 HA THR A 3 -30.698 -12.005 -45.445 1.00 0.00 H new ATOM 0 HB THR A 3 -32.344 -10.320 -44.973 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.563 -12.233 -46.739 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.783 -9.355 -46.746 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.064 -9.029 -47.071 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.913 -10.308 -47.972 1.00 0.00 H new ATOM 35 N THR A 4 -30.173 -12.917 -48.011 1.00 0.00 N ATOM 36 CA THR A 4 -30.233 -13.856 -49.126 1.00 0.00 C ATOM 37 C THR A 4 -29.022 -14.783 -49.111 1.00 0.00 C ATOM 38 O THR A 4 -28.035 -14.520 -48.424 1.00 0.00 O ATOM 39 CB THR A 4 -30.276 -13.090 -50.450 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.143 -12.238 -50.540 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.554 -12.253 -50.517 1.00 0.00 C ATOM 0 H THR A 4 -29.229 -12.679 -47.706 1.00 0.00 H new ATOM 0 HA THR A 4 -31.137 -14.457 -49.024 1.00 0.00 H new ATOM 0 HB THR A 4 -30.265 -13.797 -51.279 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.566 -12.378 -49.760 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.583 -11.708 -51.461 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.422 -12.909 -50.450 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.569 -11.545 -49.688 1.00 0.00 H new ATOM 49 N THR A 5 -29.105 -15.869 -49.873 1.00 0.00 N ATOM 50 CA THR A 5 -28.009 -16.829 -49.939 1.00 0.00 C ATOM 51 C THR A 5 -27.964 -17.496 -51.311 1.00 0.00 C ATOM 52 O THR A 5 -28.952 -17.501 -52.044 1.00 0.00 O ATOM 53 CB THR A 5 -28.182 -17.896 -48.855 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.561 -18.067 -48.609 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.503 -17.438 -47.564 1.00 0.00 C ATOM 0 H THR A 5 -29.913 -16.105 -50.449 1.00 0.00 H new ATOM 0 HA THR A 5 -27.073 -16.295 -49.776 1.00 0.00 H new ATOM 0 HB THR A 5 -27.733 -18.832 -49.187 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.629 -18.201 -46.796 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.440 -17.281 -47.748 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.955 -16.505 -47.226 1.00 0.00 H new ATOM 62 N PRO A 6 -26.837 -18.054 -51.661 1.00 0.00 N ATOM 63 CA PRO A 6 -26.639 -18.725 -52.974 1.00 0.00 C ATOM 64 C PRO A 6 -27.817 -19.624 -53.340 1.00 0.00 C ATOM 65 O PRO A 6 -27.814 -20.819 -53.044 1.00 0.00 O ATOM 66 CB PRO A 6 -25.356 -19.553 -52.792 1.00 0.00 C ATOM 67 CG PRO A 6 -24.882 -19.324 -51.387 1.00 0.00 C ATOM 68 CD PRO A 6 -25.628 -18.107 -50.843 1.00 0.00 C ATOM 0 HA PRO A 6 -26.564 -18.003 -53.787 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.552 -20.611 -52.965 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.595 -19.248 -53.510 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.077 -20.201 -50.769 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.806 -19.154 -51.369 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.864 -18.221 -49.785 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.037 -17.197 -50.941 1.00 0.00 H new ATOM 76 N LEU A 7 -28.822 -19.041 -53.985 1.00 0.00 N ATOM 77 CA LEU A 7 -29.995 -19.802 -54.399 1.00 0.00 C ATOM 78 C LEU A 7 -30.846 -18.990 -55.370 1.00 0.00 C ATOM 79 O LEU A 7 -30.419 -17.945 -55.860 1.00 0.00 O ATOM 80 CB LEU A 7 -30.832 -20.178 -53.175 1.00 0.00 C ATOM 81 CG LEU A 7 -30.993 -21.698 -53.113 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.518 -22.100 -51.734 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.987 -22.148 -54.186 1.00 0.00 C ATOM 0 H LEU A 7 -28.848 -18.051 -54.231 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.658 -20.709 -54.901 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.350 -19.816 -52.267 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.810 -19.700 -53.230 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.028 -22.173 -53.287 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.633 -23.183 -51.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.812 -21.778 -50.968 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.484 -21.625 -51.560 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.103 -23.231 -54.143 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.952 -21.673 -54.010 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.615 -21.861 -55.170 1.00 0.00 H new ATOM 95 N LYS A 8 -32.051 -19.479 -55.644 1.00 0.00 N ATOM 96 CA LYS A 8 -32.954 -18.790 -56.559 1.00 0.00 C ATOM 97 C LYS A 8 -33.631 -17.615 -55.859 1.00 0.00 C ATOM 98 O LYS A 8 -34.850 -17.462 -55.938 1.00 0.00 O ATOM 99 CB LYS A 8 -34.017 -19.761 -57.074 1.00 0.00 C ATOM 100 CG LYS A 8 -33.378 -20.743 -58.057 1.00 0.00 C ATOM 101 CD LYS A 8 -34.266 -21.983 -58.189 1.00 0.00 C ATOM 102 CE LYS A 8 -33.852 -23.021 -57.145 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.953 -24.009 -56.964 1.00 0.00 N ATOM 0 H LYS A 8 -32.423 -20.343 -55.249 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.371 -18.412 -57.399 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.464 -20.303 -56.241 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.821 -19.211 -57.564 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.250 -20.269 -59.030 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.385 -21.029 -57.709 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.312 -21.710 -58.051 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.175 -22.403 -59.191 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -32.941 -23.529 -57.463 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.629 -22.531 -56.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.672 -24.715 -56.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.811 -23.517 -56.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.145 -24.485 -57.869 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.908 -16.770 -55.175 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.550 -20.401 -48.559 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.986 -19.250 -49.248 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.516 -19.258 -49.271 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.012 -18.110 -50.021 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.040 -19.215 -47.835 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.446 -19.409 -47.838 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.375 -20.323 -47.017 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.839 -21.588 -47.467 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.856 -20.246 -47.192 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.188 -21.377 -46.407 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.519 -21.259 -45.032 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.842 -18.265 -51.048 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.239 -19.367 -51.427 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.290 -16.989 -51.750 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.246 -21.922 -48.172 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.648 -20.343 -47.620 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.717 -17.171 -49.753 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.809 -16.346 -51.039 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.419 -16.466 -52.144 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.963 -17.242 -52.569 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.107 -21.334 -46.537 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.494 -19.285 -46.826 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.627 -20.197 -45.964 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.808 -18.246 -47.392 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.867 -20.167 -49.758 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.093 -21.984 -44.529 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.517 -22.343 -46.790 1.00 10.00 H new