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 -73:sc= 1.07 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0564 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.09 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0951 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0529 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.006 -8.410 -45.612 1.00 0.00 C HETATM 2 O ACE A 1 -28.988 -8.372 -44.869 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.613 -8.088 -45.084 1.00 0.00 C HETATM 0 H1 ACE A 1 -25.963 -8.952 -45.221 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.205 -7.237 -45.629 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.673 -7.844 -44.023 1.00 0.00 H new ATOM 7 N PRO A 2 -28.104 -8.724 -46.875 1.00 0.00 N ATOM 8 CA PRO A 2 -29.396 -9.063 -47.529 1.00 0.00 C ATOM 9 C PRO A 2 -29.873 -10.465 -47.160 1.00 0.00 C ATOM 10 O PRO A 2 -29.073 -11.329 -46.802 1.00 0.00 O ATOM 11 CB PRO A 2 -29.102 -8.966 -49.034 1.00 0.00 C ATOM 12 CG PRO A 2 -27.661 -8.574 -49.175 1.00 0.00 C ATOM 13 CD PRO A 2 -26.990 -8.790 -47.820 1.00 0.00 C ATOM 0 HA PRO A 2 -30.194 -8.393 -47.211 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.292 -9.920 -49.526 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.750 -8.228 -49.507 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.174 -9.174 -49.944 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.576 -7.532 -49.483 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.480 -9.752 -47.773 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.243 -8.023 -47.615 1.00 0.00 H new ATOM 21 N THR A 3 -31.182 -10.682 -47.247 1.00 0.00 N ATOM 22 CA THR A 3 -31.754 -11.983 -46.921 1.00 0.00 C ATOM 23 C THR A 3 -31.772 -12.885 -48.150 1.00 0.00 C ATOM 24 O THR A 3 -32.836 -13.244 -48.653 1.00 0.00 O ATOM 25 CB THR A 3 -33.180 -11.808 -46.392 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.889 -13.031 -46.537 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.888 -10.708 -47.184 1.00 0.00 C ATOM 0 H THR A 3 -31.862 -9.979 -47.538 1.00 0.00 H new ATOM 0 HA THR A 3 -31.136 -12.449 -46.153 1.00 0.00 H new ATOM 0 HB THR A 3 -33.147 -11.529 -45.339 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.097 -13.178 -47.483 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.903 -10.584 -46.807 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.343 -9.771 -47.073 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.924 -10.984 -48.238 1.00 0.00 H new ATOM 35 N THR A 4 -30.587 -13.247 -48.630 1.00 0.00 N ATOM 36 CA THR A 4 -30.478 -14.108 -49.801 1.00 0.00 C ATOM 37 C THR A 4 -29.201 -14.940 -49.738 1.00 0.00 C ATOM 38 O THR A 4 -28.206 -14.523 -49.147 1.00 0.00 O ATOM 39 CB THR A 4 -30.474 -13.260 -51.075 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.145 -11.917 -50.745 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.858 -13.304 -51.725 1.00 0.00 C ATOM 0 H THR A 4 -29.694 -12.960 -48.229 1.00 0.00 H new ATOM 0 HA THR A 4 -31.336 -14.780 -49.815 1.00 0.00 H new ATOM 0 HB THR A 4 -29.736 -13.655 -51.773 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.140 -11.372 -51.559 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.853 -12.700 -52.632 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.109 -14.334 -51.977 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.599 -12.909 -51.030 1.00 0.00 H new ATOM 49 N THR A 5 -29.238 -16.119 -50.352 1.00 0.00 N ATOM 50 CA THR A 5 -28.078 -17.003 -50.358 1.00 0.00 C ATOM 51 C THR A 5 -28.048 -17.837 -51.635 1.00 0.00 C ATOM 52 O THR A 5 -29.067 -18.007 -52.303 1.00 0.00 O ATOM 53 CB THR A 5 -28.119 -17.928 -49.141 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.466 -18.144 -48.784 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.395 -17.272 -47.965 1.00 0.00 C ATOM 0 H THR A 5 -30.052 -16.482 -50.848 1.00 0.00 H new ATOM 0 HA THR A 5 -27.177 -16.391 -50.316 1.00 0.00 H new ATOM 0 HB THR A 5 -27.631 -18.872 -49.384 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.428 -17.936 -47.101 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.357 -17.082 -48.237 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.883 -16.330 -47.717 1.00 0.00 H new ATOM 62 N PRO A 6 -26.900 -18.355 -51.977 1.00 0.00 N ATOM 63 CA PRO A 6 -26.714 -19.179 -53.201 1.00 0.00 C ATOM 64 C PRO A 6 -27.835 -20.201 -53.377 1.00 0.00 C ATOM 65 O PRO A 6 -27.768 -21.308 -52.842 1.00 0.00 O ATOM 66 CB PRO A 6 -25.364 -19.882 -52.991 1.00 0.00 C ATOM 67 CG PRO A 6 -24.839 -19.434 -51.658 1.00 0.00 C ATOM 68 CD PRO A 6 -25.650 -18.212 -51.232 1.00 0.00 C ATOM 0 HA PRO A 6 -26.735 -18.567 -54.103 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.485 -20.965 -53.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.666 -19.623 -53.787 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.932 -20.232 -50.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.780 -19.186 -51.727 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.823 -18.201 -50.156 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.138 -17.283 -51.482 1.00 0.00 H new ATOM 76 N LEU A 7 -28.861 -19.822 -54.131 1.00 0.00 N ATOM 77 CA LEU A 7 -29.986 -20.716 -54.380 1.00 0.00 C ATOM 78 C LEU A 7 -30.837 -20.201 -55.536 1.00 0.00 C ATOM 79 O LEU A 7 -31.109 -20.927 -56.491 1.00 0.00 O ATOM 80 CB LEU A 7 -30.848 -20.834 -53.122 1.00 0.00 C ATOM 81 CG LEU A 7 -31.491 -22.221 -53.071 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.257 -22.477 -54.369 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.401 -23.281 -52.905 1.00 0.00 C ATOM 0 H LEU A 7 -28.937 -18.908 -54.578 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.593 -21.698 -54.644 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.237 -20.672 -52.234 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.619 -20.064 -53.124 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.180 -22.271 -52.228 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.715 -23.465 -54.332 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.034 -21.721 -54.488 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.569 -22.427 -55.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.858 -24.270 -52.868 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.713 -23.230 -53.749 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.855 -23.099 -51.979 1.00 0.00 H new ATOM 95 N LYS A 8 -31.253 -18.942 -55.442 1.00 0.00 N ATOM 96 CA LYS A 8 -32.072 -18.339 -56.487 1.00 0.00 C ATOM 97 C LYS A 8 -31.208 -17.927 -57.674 1.00 0.00 C ATOM 98 O LYS A 8 -31.639 -17.137 -58.514 1.00 0.00 O ATOM 99 CB LYS A 8 -32.802 -17.113 -55.935 1.00 0.00 C ATOM 100 CG LYS A 8 -34.309 -17.281 -56.137 1.00 0.00 C ATOM 101 CD LYS A 8 -34.820 -18.415 -55.246 1.00 0.00 C ATOM 102 CE LYS A 8 -35.644 -19.393 -56.085 1.00 0.00 C ATOM 103 NZ LYS A 8 -36.233 -20.436 -55.198 1.00 0.00 N ATOM 0 H LYS A 8 -31.039 -18.324 -54.659 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.802 -19.076 -56.822 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.578 -16.990 -54.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.455 -16.212 -56.441 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.825 -16.352 -55.894 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.524 -17.501 -57.183 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.981 -18.934 -54.783 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.429 -18.010 -54.438 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -36.435 -18.860 -56.612 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.014 -19.859 -56.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -36.793 -21.101 -55.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.470 -20.952 -54.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -36.847 -19.984 -54.491 1.00 0.00 H new HETATM 117 N NH2 A 9 -30.004 -18.416 -57.794 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.241 -20.412 -48.279 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.820 -19.461 -49.144 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.342 -19.591 -49.048 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.984 -18.658 -49.967 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.780 -19.301 -47.612 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.161 -19.599 -47.469 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.969 -20.167 -46.646 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.342 -21.528 -46.804 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.477 -20.009 -46.949 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.663 -20.904 -46.013 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.080 -20.691 -44.672 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.705 -19.094 -50.994 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.876 -20.289 -51.235 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.385 -18.023 -51.841 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.775 -21.945 -47.486 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.265 -20.513 -47.132 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.878 -17.654 -49.819 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.068 -17.445 -51.218 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.630 -17.360 -52.263 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.944 -18.497 -52.648 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.600 -20.683 -46.114 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.183 -18.969 -46.806 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.167 -19.852 -45.622 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.610 -18.248 -47.386 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.639 -20.604 -49.321 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.560 -21.266 -44.072 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.798 -21.951 -46.285 1.00 10.00 H new