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 26:sc= 0.672 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 84:sc= 0.048 USER MOD Single : A 10 A2G O4 : rot 124:sc= 1.18 USER MOD Single : A 10 A2G O6 : rot 42:sc= 1.03 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0514 USER MOD Single : A 11 A2G O4 : rot 86:sc= 0.0672 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -26.870 -5.794 -37.455 1.00 0.00 C HETATM 2 O ACE A 1 -27.177 -4.671 -37.054 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.255 -6.259 -38.855 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.354 -6.499 -39.419 1.00 0.00 H new HETATM 0 H2 ACE A 1 -27.886 -7.145 -38.783 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.801 -5.465 -39.365 1.00 0.00 H new ATOM 7 N PRO A 2 -26.206 -6.638 -36.713 1.00 0.00 N ATOM 8 CA PRO A 2 -25.763 -6.325 -35.328 1.00 0.00 C ATOM 9 C PRO A 2 -25.155 -4.929 -35.224 1.00 0.00 C ATOM 10 O PRO A 2 -24.260 -4.572 -35.990 1.00 0.00 O ATOM 11 CB PRO A 2 -24.715 -7.402 -35.007 1.00 0.00 C ATOM 12 CG PRO A 2 -24.601 -8.278 -36.221 1.00 0.00 C ATOM 13 CD PRO A 2 -25.803 -7.984 -37.114 1.00 0.00 C ATOM 0 HA PRO A 2 -26.599 -6.329 -34.629 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.754 -6.946 -34.769 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.016 -7.986 -34.137 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.671 -8.077 -36.752 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.584 -9.330 -35.935 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.538 -8.025 -38.170 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.605 -8.706 -36.958 1.00 0.00 H new ATOM 21 N THR A 3 -25.646 -4.144 -34.270 1.00 0.00 N ATOM 22 CA THR A 3 -25.143 -2.789 -34.075 1.00 0.00 C ATOM 23 C THR A 3 -23.999 -2.783 -33.065 1.00 0.00 C ATOM 24 O THR A 3 -24.189 -3.116 -31.896 1.00 0.00 O ATOM 25 CB THR A 3 -26.270 -1.881 -33.578 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.777 -2.386 -32.350 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.391 -1.840 -34.617 1.00 0.00 C ATOM 0 H THR A 3 -26.386 -4.420 -33.625 1.00 0.00 H new ATOM 0 HA THR A 3 -24.772 -2.418 -35.030 1.00 0.00 H new ATOM 0 HB THR A 3 -25.884 -0.873 -33.425 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.082 -2.909 -31.899 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.193 -1.193 -34.262 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.001 -1.451 -35.558 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.779 -2.846 -34.773 1.00 0.00 H new ATOM 35 N THR A 4 -22.813 -2.400 -33.526 1.00 0.00 N ATOM 36 CA THR A 4 -21.645 -2.353 -32.654 1.00 0.00 C ATOM 37 C THR A 4 -21.353 -0.919 -32.226 1.00 0.00 C ATOM 38 O THR A 4 -22.055 0.012 -32.621 1.00 0.00 O ATOM 39 CB THR A 4 -20.428 -2.929 -33.382 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.315 -2.300 -34.640 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.614 -4.432 -33.596 1.00 0.00 C ATOM 0 H THR A 4 -22.636 -2.120 -34.491 1.00 0.00 H new ATOM 0 HA THR A 4 -21.853 -2.949 -31.766 1.00 0.00 H new ATOM 0 HB THR A 4 -19.532 -2.757 -32.786 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.745 -4.836 -34.115 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.723 -4.926 -32.631 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.507 -4.606 -34.196 1.00 0.00 H new ATOM 48 N THR A 5 -20.314 -0.749 -31.416 1.00 0.00 N ATOM 49 CA THR A 5 -19.940 0.577 -30.936 1.00 0.00 C ATOM 50 C THR A 5 -18.841 1.173 -31.810 1.00 0.00 C ATOM 51 O THR A 5 -18.084 0.448 -32.455 1.00 0.00 O ATOM 52 CB THR A 5 -19.453 0.491 -29.489 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.003 -0.823 -29.241 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.606 0.806 -28.534 1.00 0.00 C ATOM 0 H THR A 5 -19.719 -1.506 -31.080 1.00 0.00 H new ATOM 0 HA THR A 5 -20.818 1.221 -30.986 1.00 0.00 H new ATOM 0 HB THR A 5 -18.647 1.207 -29.332 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.253 0.743 -27.505 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.976 1.812 -28.730 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.411 0.087 -28.686 1.00 0.00 H new ATOM 61 N PRO A 6 -18.746 2.473 -31.838 1.00 0.00 N ATOM 62 CA PRO A 6 -17.736 3.195 -32.658 1.00 0.00 C ATOM 63 C PRO A 6 -16.352 2.562 -32.547 1.00 0.00 C ATOM 64 O PRO A 6 -15.897 2.227 -31.454 1.00 0.00 O ATOM 65 CB PRO A 6 -17.729 4.623 -32.088 1.00 0.00 C ATOM 66 CG PRO A 6 -18.728 4.654 -30.970 1.00 0.00 C ATOM 67 CD PRO A 6 -19.592 3.402 -31.090 1.00 0.00 C ATOM 0 HA PRO A 6 -17.984 3.164 -33.719 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.736 4.889 -31.725 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.991 5.347 -32.859 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.222 4.679 -30.005 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.343 5.552 -31.031 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.858 3.003 -30.111 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.525 3.607 -31.615 1.00 0.00 H new ATOM 75 N LEU A 7 -15.688 2.400 -33.688 1.00 0.00 N ATOM 76 CA LEU A 7 -14.355 1.809 -33.707 1.00 0.00 C ATOM 77 C LEU A 7 -13.342 2.750 -33.061 1.00 0.00 C ATOM 78 O LEU A 7 -12.134 2.596 -33.242 1.00 0.00 O ATOM 79 CB LEU A 7 -13.934 1.514 -35.147 1.00 0.00 C ATOM 80 CG LEU A 7 -14.014 2.797 -35.976 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.601 3.286 -36.299 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.765 2.515 -37.279 1.00 0.00 C ATOM 0 H LEU A 7 -16.048 2.667 -34.604 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.383 0.879 -33.140 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.918 1.119 -35.166 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.582 0.750 -35.577 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.543 3.563 -35.409 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.659 4.200 -36.890 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.064 3.486 -35.372 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.072 2.520 -36.866 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.823 3.429 -37.871 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.236 1.749 -37.845 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.772 2.167 -37.050 1.00 0.00 H new ATOM 94 N LYS A 8 -13.843 3.724 -32.309 1.00 0.00 N ATOM 95 CA LYS A 8 -12.972 4.686 -31.643 1.00 0.00 C ATOM 96 C LYS A 8 -13.707 5.368 -30.494 1.00 0.00 C ATOM 97 O LYS A 8 -14.893 5.117 -30.278 1.00 0.00 O ATOM 98 CB LYS A 8 -12.495 5.740 -32.643 1.00 0.00 C ATOM 99 CG LYS A 8 -11.599 6.754 -31.929 1.00 0.00 C ATOM 100 CD LYS A 8 -10.568 7.309 -32.915 1.00 0.00 C ATOM 101 CE LYS A 8 -9.367 6.364 -32.984 1.00 0.00 C ATOM 102 NZ LYS A 8 -8.778 6.409 -34.352 1.00 0.00 N ATOM 0 H LYS A 8 -14.840 3.868 -32.146 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.111 4.151 -31.242 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.947 5.263 -33.456 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.351 6.246 -33.090 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.203 7.566 -31.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.094 6.280 -31.087 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.016 7.418 -33.903 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.246 8.301 -32.600 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.620 6.654 -32.245 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.676 5.347 -32.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.961 5.767 -34.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.492 6.113 -35.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.469 7.379 -34.565 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.071 6.221 -29.738 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.066 -2.749 -35.074 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.035 -1.749 -34.854 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.099 -0.863 -36.101 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.087 0.194 -35.915 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.470 -1.724 -37.310 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.405 -0.937 -38.489 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.489 -2.893 -37.422 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.196 -2.398 -37.732 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.441 -3.649 -36.093 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.398 -4.765 -36.171 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.096 -4.197 -36.162 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.755 1.475 -36.039 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.614 1.847 -36.310 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.863 2.486 -35.766 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.557 -2.706 -37.056 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.482 -0.914 -38.817 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.049 -0.054 -35.686 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.686 2.320 -36.461 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.221 2.366 -34.744 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.475 3.496 -35.898 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.544 -5.352 -37.078 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.420 -4.079 -35.882 1.00 0.00 H new HETATM 0 H4 A2G A 10 -18.818 -3.568 -38.212 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.482 -2.109 -37.186 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.126 -0.401 -36.269 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.060 -3.472 -35.503 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.515 -5.446 -35.328 1.00 0.00 H new HETATM 148 O A2G A 11 -18.578 -1.055 -26.958 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.014 -0.875 -28.237 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.100 -2.067 -28.529 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.487 -1.919 -29.844 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.921 -3.356 -28.472 1.00 0.00 C HETATM 153 O3 A2G A 11 -17.058 -4.475 -28.613 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.648 -3.439 -27.128 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.697 -3.586 -26.085 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.455 -2.159 -26.905 1.00 0.00 C HETATM 157 C6 A2G A 11 -20.113 -2.197 -25.524 1.00 0.00 C HETATM 158 O6 A2G A 11 -21.338 -1.480 -25.563 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.173 -1.772 -29.978 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.400 -1.750 -29.020 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.659 -1.572 -31.400 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.382 -2.702 -25.802 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.702 -4.726 -27.735 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.077 -1.928 -30.676 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.928 -2.435 -32.009 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.106 -0.674 -31.826 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.575 -1.464 -31.383 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.447 -1.760 -24.780 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.223 -2.074 -27.673 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.321 -4.297 -27.131 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.651 -3.357 -29.281 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.308 -2.109 -27.781 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.760 -1.506 -24.679 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.293 -3.229 -25.223 1.00 0.00 H new