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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= -1.01 (180deg=-3.65!) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0486 USER MOD Single : A 10 A2G O4 : rot 99:sc= 0.148 USER MOD Single : A 10 A2G O6 : rot 28:sc= 0.442 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0469 USER MOD Single : A 11 A2G O4 : rot 85:sc= -0.0331 USER MOD Single : A 11 A2G O6 : rot -22:sc= 0.126 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -22.537 -6.738 -37.078 1.00 0.00 C HETATM 2 O ACE A 1 -22.740 -5.708 -37.722 1.00 0.00 O HETATM 3 CH3 ACE A 1 -21.232 -7.512 -37.230 1.00 0.00 C HETATM 0 H1 ACE A 1 -20.723 -7.560 -36.267 1.00 0.00 H new HETATM 0 H2 ACE A 1 -21.447 -8.522 -37.578 1.00 0.00 H new HETATM 0 H3 ACE A 1 -20.592 -7.007 -37.954 1.00 0.00 H new ATOM 7 N PRO A 2 -23.418 -7.218 -36.243 1.00 0.00 N ATOM 8 CA PRO A 2 -24.735 -6.572 -35.993 1.00 0.00 C ATOM 9 C PRO A 2 -24.608 -5.060 -35.827 1.00 0.00 C ATOM 10 O PRO A 2 -25.036 -4.293 -36.690 1.00 0.00 O ATOM 11 CB PRO A 2 -25.240 -7.222 -34.695 1.00 0.00 C ATOM 12 CG PRO A 2 -24.193 -8.205 -34.260 1.00 0.00 C ATOM 13 CD PRO A 2 -23.254 -8.430 -35.443 1.00 0.00 C ATOM 0 HA PRO A 2 -25.418 -6.714 -36.831 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.405 -6.468 -33.925 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.194 -7.723 -34.860 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.642 -7.823 -33.401 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.653 -9.144 -33.952 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -22.222 -8.560 -35.117 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.525 -9.323 -36.007 1.00 0.00 H new ATOM 21 N THR A 3 -24.019 -4.640 -34.712 1.00 0.00 N ATOM 22 CA THR A 3 -23.842 -3.217 -34.443 1.00 0.00 C ATOM 23 C THR A 3 -22.575 -2.980 -33.626 1.00 0.00 C ATOM 24 O THR A 3 -22.149 -3.844 -32.860 1.00 0.00 O ATOM 25 CB THR A 3 -25.052 -2.675 -33.682 1.00 0.00 C ATOM 26 OG1 THR A 3 -24.607 -1.846 -32.616 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.868 -3.840 -33.118 1.00 0.00 C ATOM 0 H THR A 3 -23.659 -5.259 -33.985 1.00 0.00 H new ATOM 0 HA THR A 3 -23.749 -2.695 -35.395 1.00 0.00 H new ATOM 0 HB THR A 3 -25.676 -2.093 -34.360 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.382 -1.496 -32.128 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.730 -3.452 -32.576 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.209 -4.475 -33.936 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.247 -4.425 -32.440 1.00 0.00 H new ATOM 35 N THR A 4 -21.981 -1.804 -33.793 1.00 0.00 N ATOM 36 CA THR A 4 -20.764 -1.463 -33.065 1.00 0.00 C ATOM 37 C THR A 4 -20.812 -0.017 -32.585 1.00 0.00 C ATOM 38 O THR A 4 -21.372 0.851 -33.254 1.00 0.00 O ATOM 39 CB THR A 4 -19.542 -1.664 -33.965 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.955 -1.570 -35.311 1.00 0.00 O ATOM 41 CG2 THR A 4 -18.944 -3.051 -33.728 1.00 0.00 C ATOM 0 H THR A 4 -22.319 -1.075 -34.421 1.00 0.00 H new ATOM 0 HA THR A 4 -20.688 -2.119 -32.198 1.00 0.00 H new ATOM 0 HB THR A 4 -18.793 -0.905 -33.739 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.075 -3.187 -34.372 1.00 0.00 H new ATOM 0 HG22 THR A 4 -18.641 -3.143 -32.685 1.00 0.00 H new ATOM 0 HG23 THR A 4 -19.689 -3.813 -33.958 1.00 0.00 H new ATOM 48 N THR A 5 -20.222 0.235 -31.421 1.00 0.00 N ATOM 49 CA THR A 5 -20.205 1.580 -30.858 1.00 0.00 C ATOM 50 C THR A 5 -18.909 2.296 -31.227 1.00 0.00 C ATOM 51 O THR A 5 -17.852 1.674 -31.334 1.00 0.00 O ATOM 52 CB THR A 5 -20.339 1.514 -29.334 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.829 0.276 -28.889 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.814 1.609 -28.941 1.00 0.00 C ATOM 0 H THR A 5 -19.752 -0.470 -30.852 1.00 0.00 H new ATOM 0 HA THR A 5 -21.047 2.137 -31.270 1.00 0.00 H new ATOM 0 HB THR A 5 -19.788 2.339 -28.882 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.905 1.562 -27.856 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.226 2.553 -29.299 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.364 0.781 -29.388 1.00 0.00 H new ATOM 61 N PRO A 6 -18.978 3.585 -31.423 1.00 0.00 N ATOM 62 CA PRO A 6 -17.801 4.411 -31.805 1.00 0.00 C ATOM 63 C PRO A 6 -16.562 4.053 -30.989 1.00 0.00 C ATOM 64 O PRO A 6 -16.305 4.645 -29.940 1.00 0.00 O ATOM 65 CB PRO A 6 -18.241 5.857 -31.526 1.00 0.00 C ATOM 66 CG PRO A 6 -19.643 5.793 -30.995 1.00 0.00 C ATOM 67 CD PRO A 6 -20.185 4.398 -31.300 1.00 0.00 C ATOM 0 HA PRO A 6 -17.517 4.250 -32.845 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.576 6.330 -30.803 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.200 6.455 -32.436 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.656 5.983 -29.922 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.265 6.557 -31.462 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.834 4.036 -30.502 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.772 4.387 -32.218 1.00 0.00 H new ATOM 75 N LEU A 7 -15.796 3.083 -31.479 1.00 0.00 N ATOM 76 CA LEU A 7 -14.580 2.663 -30.793 1.00 0.00 C ATOM 77 C LEU A 7 -13.788 1.686 -31.656 1.00 0.00 C ATOM 78 O LEU A 7 -13.659 0.508 -31.319 1.00 0.00 O ATOM 79 CB LEU A 7 -14.934 1.999 -29.461 1.00 0.00 C ATOM 80 CG LEU A 7 -13.658 1.763 -28.652 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.019 3.108 -28.302 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.003 1.014 -27.364 1.00 0.00 C ATOM 0 H LEU A 7 -15.994 2.577 -32.342 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.967 3.545 -30.607 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.622 2.631 -28.899 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.444 1.052 -29.639 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.959 1.171 -29.242 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.109 2.940 -27.725 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.773 3.644 -29.219 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.718 3.700 -27.712 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.094 0.845 -26.787 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.702 1.607 -26.775 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.459 0.055 -27.612 1.00 0.00 H new ATOM 94 N LYS A 8 -13.258 2.182 -32.769 1.00 0.00 N ATOM 95 CA LYS A 8 -12.480 1.344 -33.673 1.00 0.00 C ATOM 96 C LYS A 8 -11.598 2.202 -34.575 1.00 0.00 C ATOM 97 O LYS A 8 -10.638 1.703 -35.163 1.00 0.00 O ATOM 98 CB LYS A 8 -13.418 0.493 -34.534 1.00 0.00 C ATOM 99 CG LYS A 8 -13.858 1.299 -35.757 1.00 0.00 C ATOM 100 CD LYS A 8 -15.137 0.688 -36.336 1.00 0.00 C ATOM 101 CE LYS A 8 -15.567 1.481 -37.571 1.00 0.00 C ATOM 102 NZ LYS A 8 -16.427 0.625 -38.436 1.00 0.00 N ATOM 0 H LYS A 8 -13.352 3.154 -33.065 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.843 0.692 -33.075 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.912 -0.420 -34.849 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.289 0.190 -33.952 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.032 2.338 -35.478 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.069 1.299 -36.509 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.966 -0.355 -36.602 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.930 0.701 -35.588 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.112 2.376 -37.270 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.690 1.813 -38.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -17.219 1.189 -38.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.864 0.257 -39.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.799 -0.170 -37.878 1.00 0.00 H new HETATM 116 N NH2 A 9 -11.863 3.471 -34.714 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.446 -2.150 -36.995 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.925 -1.118 -36.162 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.491 -0.009 -37.051 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.993 1.085 -36.230 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.619 -0.582 -37.911 1.00 0.00 C HETATM 125 O3 A2G A 10 -21.062 0.405 -38.830 1.00 0.00 O HETATM 126 C4 A2G A 10 -20.107 -1.802 -38.680 1.00 0.00 C HETATM 127 O4 A2G A 10 -19.129 -1.390 -39.624 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.482 -2.797 -37.701 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.887 -3.978 -38.472 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.563 -3.661 -38.875 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.425 2.286 -36.262 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.456 2.549 -36.974 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.091 3.369 -35.419 1.00 0.00 C HETATM 0 HO4 A2G A 10 -18.234 -1.555 -39.261 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -20.629 0.262 -39.697 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.795 0.926 -35.620 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.117 3.513 -35.757 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.093 3.066 -34.372 1.00 0.00 H new HETATM 0 H8 A2G A 10 -19.539 4.303 -35.525 1.00 0.00 H new HETATM 0 H6 A2G A 10 -19.500 -4.203 -39.345 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.246 -3.158 -37.013 1.00 0.00 H new HETATM 0 H4 A2G A 10 -20.938 -2.278 -39.201 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.448 -0.880 -37.269 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.702 0.377 -37.696 1.00 0.00 H new HETATM 0 H15 A2G A 10 -17.175 -3.018 -38.246 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.884 -4.870 -37.846 1.00 0.00 H new HETATM 148 O A2G A 11 -18.890 0.552 -26.760 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.638 0.412 -28.144 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.793 -0.848 -28.357 1.00 0.00 C HETATM 151 N2 A2G A 11 -17.518 -1.033 -29.777 1.00 0.00 N HETATM 152 C3 A2G A 11 -18.546 -2.059 -27.805 1.00 0.00 C HETATM 153 O3 A2G A 11 -17.720 -3.211 -27.895 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.908 -1.804 -26.343 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.722 -1.718 -25.568 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.684 -0.490 -26.235 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.980 -0.187 -24.765 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.429 1.155 -24.641 1.00 0.00 O HETATM 159 C7 A2G A 11 -16.278 -1.231 -30.215 1.00 0.00 C HETATM 160 O7 A2G A 11 -15.302 -1.271 -29.467 1.00 0.00 O HETATM 161 C8 A2G A 11 -16.106 -1.315 -31.728 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.374 -0.802 -25.603 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -17.144 -3.263 -27.104 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -18.289 -1.010 -30.445 1.00 0.00 H new HETATM 0 H8B A2G A 11 -16.698 -2.144 -32.116 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.442 -0.384 -32.185 1.00 0.00 H new HETATM 0 H8 A2G A 11 -15.055 -1.478 -31.966 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.084 -0.339 -24.163 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.619 -0.573 -26.788 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.524 -2.624 -25.972 1.00 0.00 H new HETATM 0 H3 A2G A 11 -19.456 -2.220 -28.384 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.844 -0.741 -27.831 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.127 1.674 -25.416 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.738 -0.872 -24.387 1.00 0.00 H new