USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 132 hydrogens (61 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 8 LYS NZ :NH3+ 161:sc= -0.0141 (180deg=-0.475) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 A2G O3 : rot 93:sc= 0.0613 USER MOD Single : A 101 A2G O4 : rot -174:sc= 1.12 USER MOD Single : A 101 A2G O6 : rot 180:sc= 0.658 USER MOD Single : A 102 A2G O3 : rot 92:sc= 0.0623 USER MOD Single : A 102 A2G O4 : rot 86:sc= 0.0647 USER MOD Single : A 102 A2G O6 : rot 180:sc= -0.0309 USER MOD Single : A 103 A2G O3 : rot 96:sc= 0.0626 USER MOD Single : A 103 A2G O4 : rot 85:sc= 0.0721 USER MOD Single : A 103 A2G O6 : rot 180:sc= -0.0328 USER MOD Single : A 104 A2G O3 : rot 86:sc= 0.0644 USER MOD Single : A 104 A2G O4 : rot -170:sc= 0.948 USER MOD Single : A 104 A2G O6 : rot 180:sc= 0.708 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.522 -23.863 5.363 1.00 0.00 C HETATM 2 O ACE A 1 -0.552 -23.695 6.582 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.811 -23.962 4.554 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.836 -23.166 3.810 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.852 -24.929 4.052 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.668 -23.862 5.221 1.00 0.00 H new ATOM 7 N PRO A 2 0.600 -23.965 4.704 1.00 0.00 N ATOM 8 CA PRO A 2 1.933 -23.889 5.357 1.00 0.00 C ATOM 9 C PRO A 2 2.011 -22.748 6.369 1.00 0.00 C ATOM 10 O PRO A 2 1.185 -21.834 6.355 1.00 0.00 O ATOM 11 CB PRO A 2 2.917 -23.657 4.199 1.00 0.00 C ATOM 12 CG PRO A 2 2.105 -23.608 2.938 1.00 0.00 C ATOM 13 CD PRO A 2 0.719 -24.164 3.260 1.00 0.00 C ATOM 0 HA PRO A 2 2.153 -24.794 5.923 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.467 -22.726 4.340 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.654 -24.459 4.152 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.031 -22.585 2.570 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.581 -24.196 2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.063 -23.634 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.636 -25.217 2.992 1.00 0.00 H new ATOM 21 N PRO A 3 2.984 -22.790 7.237 1.00 0.00 N ATOM 22 CA PRO A 3 3.182 -21.752 8.283 1.00 0.00 C ATOM 23 C PRO A 3 3.027 -20.339 7.724 1.00 0.00 C ATOM 24 O PRO A 3 3.294 -20.095 6.547 1.00 0.00 O ATOM 25 CB PRO A 3 4.616 -21.984 8.787 1.00 0.00 C ATOM 26 CG PRO A 3 5.174 -23.138 8.008 1.00 0.00 C ATOM 27 CD PRO A 3 4.003 -23.834 7.317 1.00 0.00 C ATOM 0 HA PRO A 3 2.437 -21.833 9.075 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.225 -21.091 8.643 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.619 -22.202 9.855 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.900 -22.790 7.274 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.696 -23.830 8.669 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.281 -24.200 6.329 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.653 -24.693 7.889 1.00 0.00 H new ATOM 35 N THR A 4 2.595 -19.415 8.575 1.00 0.00 N ATOM 36 CA THR A 4 2.408 -18.032 8.155 1.00 0.00 C ATOM 37 C THR A 4 3.646 -17.201 8.478 1.00 0.00 C ATOM 38 O THR A 4 4.206 -17.304 9.570 1.00 0.00 O ATOM 39 CB THR A 4 1.190 -17.430 8.861 1.00 0.00 C ATOM 40 OG1 THR A 4 1.436 -17.414 10.249 1.00 0.00 O ATOM 41 CG2 THR A 4 -0.044 -18.293 8.588 1.00 0.00 C ATOM 0 H THR A 4 2.369 -19.597 9.553 1.00 0.00 H new ATOM 0 HA THR A 4 2.246 -18.020 7.077 1.00 0.00 H new ATOM 0 HB THR A 4 1.015 -16.419 8.492 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.909 -17.861 9.092 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.231 -18.331 7.515 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.128 -19.302 8.962 1.00 0.00 H new ATOM 48 N THR A 5 4.068 -16.379 7.524 1.00 0.00 N ATOM 49 CA THR A 5 5.241 -15.536 7.719 1.00 0.00 C ATOM 50 C THR A 5 4.827 -14.085 7.944 1.00 0.00 C ATOM 51 O THR A 5 3.891 -13.592 7.315 1.00 0.00 O ATOM 52 CB THR A 5 6.157 -15.623 6.495 1.00 0.00 C ATOM 53 OG1 THR A 5 5.446 -15.160 5.368 1.00 0.00 O ATOM 54 CG2 THR A 5 6.567 -17.077 6.256 1.00 0.00 C ATOM 0 H THR A 5 3.619 -16.279 6.614 1.00 0.00 H new ATOM 0 HA THR A 5 5.777 -15.890 8.600 1.00 0.00 H new ATOM 0 HB THR A 5 7.049 -15.018 6.662 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.219 -17.133 5.384 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.098 -17.454 7.130 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.677 -17.682 6.083 1.00 0.00 H new ATOM 61 N THR A 6 5.531 -13.408 8.845 1.00 0.00 N ATOM 62 CA THR A 6 5.227 -12.013 9.146 1.00 0.00 C ATOM 63 C THR A 6 6.257 -11.090 8.501 1.00 0.00 C ATOM 64 O THR A 6 7.439 -11.421 8.424 1.00 0.00 O ATOM 65 CB THR A 6 5.219 -11.795 10.660 1.00 0.00 C ATOM 66 OG1 THR A 6 6.493 -12.127 11.170 1.00 0.00 O ATOM 67 CG2 THR A 6 4.175 -12.703 11.310 1.00 0.00 C ATOM 0 H THR A 6 6.310 -13.798 9.376 1.00 0.00 H new ATOM 0 HA THR A 6 4.242 -11.779 8.741 1.00 0.00 H new ATOM 0 HB THR A 6 4.978 -10.754 10.878 1.00 0.00 H new ATOM 0 HG21 THR A 6 4.174 -12.543 12.388 1.00 0.00 H new ATOM 0 HG22 THR A 6 3.189 -12.470 10.908 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.416 -13.745 11.098 1.00 0.00 H new ATOM 74 N THR A 7 5.798 -9.930 8.041 1.00 0.00 N ATOM 75 CA THR A 7 6.689 -8.966 7.405 1.00 0.00 C ATOM 76 C THR A 7 7.059 -7.854 8.383 1.00 0.00 C ATOM 77 O THR A 7 6.189 -7.245 9.003 1.00 0.00 O ATOM 78 CB THR A 7 6.011 -8.361 6.175 1.00 0.00 C ATOM 79 OG1 THR A 7 4.896 -7.606 6.598 1.00 0.00 O ATOM 80 CG2 THR A 7 5.527 -9.477 5.247 1.00 0.00 C ATOM 0 H THR A 7 4.823 -9.636 8.096 1.00 0.00 H new ATOM 0 HA THR A 7 7.598 -9.485 7.100 1.00 0.00 H new ATOM 0 HB THR A 7 6.721 -7.729 5.642 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.045 -9.040 4.373 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.377 -10.080 4.929 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.813 -10.107 5.777 1.00 0.00 H new ATOM 87 N LYS A 8 8.356 -7.597 8.512 1.00 0.00 N ATOM 88 CA LYS A 8 8.832 -6.555 9.417 1.00 0.00 C ATOM 89 C LYS A 8 8.704 -5.182 8.767 1.00 0.00 C ATOM 90 O LYS A 8 9.311 -4.915 7.729 1.00 0.00 O ATOM 91 CB LYS A 8 10.293 -6.813 9.788 1.00 0.00 C ATOM 92 CG LYS A 8 10.886 -5.555 10.426 1.00 0.00 C ATOM 93 CD LYS A 8 12.082 -5.942 11.300 1.00 0.00 C ATOM 94 CE LYS A 8 12.907 -4.694 11.619 1.00 0.00 C ATOM 95 NZ LYS A 8 12.003 -3.614 12.110 1.00 0.00 N ATOM 0 H LYS A 8 9.092 -8.091 8.007 1.00 0.00 H new ATOM 0 HA LYS A 8 8.220 -6.575 10.319 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.361 -7.652 10.481 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.862 -7.086 8.900 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.199 -4.855 9.652 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.131 -5.049 11.027 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.736 -6.408 12.223 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.700 -6.677 10.784 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.659 -4.925 12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.441 -4.360 10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.561 -2.900 12.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.526 -3.167 11.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.292 -4.021 12.750 1.00 0.00 H new ATOM 109 N LYS A 9 7.909 -4.313 9.384 1.00 0.00 N ATOM 110 CA LYS A 9 7.708 -2.968 8.855 1.00 0.00 C ATOM 111 C LYS A 9 6.839 -2.145 9.800 1.00 0.00 C ATOM 112 O LYS A 9 5.897 -1.477 9.373 1.00 0.00 O ATOM 113 CB LYS A 9 7.042 -3.042 7.479 1.00 0.00 C ATOM 114 CG LYS A 9 7.494 -1.855 6.628 1.00 0.00 C ATOM 115 CD LYS A 9 6.444 -1.565 5.554 1.00 0.00 C ATOM 116 CE LYS A 9 6.949 -0.454 4.632 1.00 0.00 C ATOM 117 NZ LYS A 9 6.081 -0.381 3.422 1.00 0.00 N ATOM 0 H LYS A 9 7.397 -4.513 10.243 1.00 0.00 H new ATOM 0 HA LYS A 9 8.681 -2.485 8.762 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.305 -3.978 6.986 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.957 -3.033 7.587 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.637 -0.977 7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.455 -2.073 6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.241 -2.467 4.976 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.505 -1.266 6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.941 0.501 5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.981 -0.649 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.423 0.374 2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.111 -1.290 2.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.103 -0.176 3.709 1.00 0.00 H new ATOM 131 N PRO A 10 7.141 -2.186 11.069 1.00 0.00 N ATOM 132 CA PRO A 10 6.382 -1.438 12.107 1.00 0.00 C ATOM 133 C PRO A 10 6.086 -0.003 11.675 1.00 0.00 C ATOM 134 O PRO A 10 6.586 0.453 10.647 1.00 0.00 O ATOM 135 CB PRO A 10 7.300 -1.456 13.341 1.00 0.00 C ATOM 136 CG PRO A 10 8.539 -2.209 12.955 1.00 0.00 C ATOM 137 CD PRO A 10 8.240 -2.951 11.655 1.00 0.00 C ATOM 0 HA PRO A 10 5.409 -1.891 12.297 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.547 -0.441 13.653 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.804 -1.937 14.184 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.377 -1.525 12.822 1.00 0.00 H new ATOM 0 HG3 PRO A 10 8.822 -2.910 13.740 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.109 -2.973 10.997 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.954 -3.986 11.841 1.00 0.00 H new HETATM 145 N NH2 A 11 5.297 0.738 12.404 1.00 0.00 N TER 148 NH2 A 11 HETATM 149 O A2G A 101 0.457 -15.344 10.701 1.00 0.00 O HETATM 150 C1 A2G A 101 1.639 -16.110 10.746 1.00 0.00 C HETATM 151 C2 A2G A 101 2.082 -16.218 12.206 1.00 0.00 C HETATM 152 N2 A2G A 101 3.313 -16.992 12.302 1.00 0.00 N HETATM 153 C3 A2G A 101 0.973 -16.888 13.019 1.00 0.00 C HETATM 154 O3 A2G A 101 1.318 -16.866 14.397 1.00 0.00 O HETATM 155 C4 A2G A 101 -0.343 -16.134 12.813 1.00 0.00 C HETATM 156 O4 A2G A 101 -0.244 -14.843 13.396 1.00 0.00 O HETATM 157 C5 A2G A 101 -0.633 -15.994 11.315 1.00 0.00 C HETATM 158 C6 A2G A 101 -1.889 -15.145 11.110 1.00 0.00 C HETATM 159 O6 A2G A 101 -2.441 -14.805 12.373 1.00 0.00 O HETATM 160 C7 A2G A 101 4.424 -16.458 12.799 1.00 0.00 C HETATM 161 O7 A2G A 101 4.486 -15.298 13.205 1.00 0.00 O HETATM 162 C8 A2G A 101 5.630 -17.386 12.898 1.00 0.00 C HETATM 0 HO4 A2G A 101 -1.112 -14.392 13.342 1.00 0.00 H new HETATM 0 HO3 A2G A 101 0.936 -16.067 14.817 1.00 0.00 H new HETATM 0 HN2 A2G A 101 3.322 -17.961 11.982 1.00 0.00 H new HETATM 0 H8B A2G A 101 5.387 -18.230 13.543 1.00 0.00 H new HETATM 0 H8A A2G A 101 5.890 -17.752 11.905 1.00 0.00 H new HETATM 0 H8 A2G A 101 6.476 -16.840 13.317 1.00 0.00 H new HETATM 0 H6 A2G A 101 -2.620 -15.695 10.518 1.00 0.00 H new HETATM 0 H5 A2G A 101 -0.784 -16.982 10.879 1.00 0.00 H new HETATM 0 H4 A2G A 101 -1.153 -16.690 13.286 1.00 0.00 H new HETATM 0 H3 A2G A 101 0.855 -17.920 12.688 1.00 0.00 H new HETATM 0 H2 A2G A 101 2.271 -15.220 12.603 1.00 0.00 H new HETATM 0 H15 A2G A 101 -3.245 -14.260 12.243 1.00 0.00 H new HETATM 0 H14 A2G A 101 -1.643 -14.241 10.553 1.00 0.00 H new HETATM 177 O A2G A 102 7.240 -14.096 4.320 1.00 0.00 O HETATM 178 C1 A2G A 102 5.953 -13.940 4.874 1.00 0.00 C HETATM 179 C2 A2G A 102 5.015 -13.443 3.772 1.00 0.00 C HETATM 180 N2 A2G A 102 3.669 -13.261 4.303 1.00 0.00 N HETATM 181 C3 A2G A 102 4.998 -14.461 2.631 1.00 0.00 C HETATM 182 O3 A2G A 102 4.233 -13.949 1.550 1.00 0.00 O HETATM 183 C4 A2G A 102 6.430 -14.727 2.161 1.00 0.00 C HETATM 184 O4 A2G A 102 6.958 -13.550 1.569 1.00 0.00 O HETATM 185 C5 A2G A 102 7.293 -15.126 3.360 1.00 0.00 C HETATM 186 C6 A2G A 102 8.746 -15.306 2.912 1.00 0.00 C HETATM 187 O6 A2G A 102 8.778 -15.634 1.531 1.00 0.00 O HETATM 188 C7 A2G A 102 3.075 -12.073 4.276 1.00 0.00 C HETATM 189 O7 A2G A 102 3.609 -11.066 3.811 1.00 0.00 O HETATM 190 C8 A2G A 102 1.684 -12.002 4.896 1.00 0.00 C HETATM 0 HO4 A2G A 102 7.346 -12.980 2.265 1.00 0.00 H new HETATM 0 HO3 A2G A 102 4.823 -13.477 0.926 1.00 0.00 H new HETATM 0 HN2 A2G A 102 3.175 -14.059 4.702 1.00 0.00 H new HETATM 0 H8B A2G A 102 1.016 -12.684 4.370 1.00 0.00 H new HETATM 0 H8A A2G A 102 1.739 -12.287 5.947 1.00 0.00 H new HETATM 0 H8 A2G A 102 1.301 -10.985 4.815 1.00 0.00 H new HETATM 0 H6 A2G A 102 9.223 -16.094 3.495 1.00 0.00 H new HETATM 0 H5 A2G A 102 6.922 -16.060 3.782 1.00 0.00 H new HETATM 0 H4 A2G A 102 6.430 -15.534 1.429 1.00 0.00 H new HETATM 0 H3 A2G A 102 4.553 -15.392 2.983 1.00 0.00 H new HETATM 0 H2 A2G A 102 5.371 -12.483 3.397 1.00 0.00 H new HETATM 0 H15 A2G A 102 9.708 -15.748 1.243 1.00 0.00 H new HETATM 0 H14 A2G A 102 9.310 -14.391 3.093 1.00 0.00 H new HETATM 205 O A2G A 103 6.652 -10.383 12.711 1.00 0.00 O HETATM 206 C1 A2G A 103 7.224 -10.993 11.576 1.00 0.00 C HETATM 207 C2 A2G A 103 8.642 -11.442 11.938 1.00 0.00 C HETATM 208 N2 A2G A 103 9.277 -12.075 10.787 1.00 0.00 N HETATM 209 C3 A2G A 103 8.573 -12.425 13.108 1.00 0.00 C HETATM 210 O3 A2G A 103 9.889 -12.746 13.534 1.00 0.00 O HETATM 211 C4 A2G A 103 7.804 -11.786 14.267 1.00 0.00 C HETATM 212 O4 A2G A 103 8.546 -10.687 14.778 1.00 0.00 O HETATM 213 C5 A2G A 103 6.444 -11.294 13.767 1.00 0.00 C HETATM 214 C6 A2G A 103 5.707 -10.576 14.899 1.00 0.00 C HETATM 215 O6 A2G A 103 6.065 -11.159 16.142 1.00 0.00 O HETATM 216 C7 A2G A 103 10.393 -11.582 10.263 1.00 0.00 C HETATM 217 O7 A2G A 103 10.956 -10.580 10.703 1.00 0.00 O HETATM 218 C8 A2G A 103 10.931 -12.300 9.029 1.00 0.00 C HETATM 0 HO4 A2G A 103 8.347 -9.885 14.251 1.00 0.00 H new HETATM 0 HO3 A2G A 103 10.135 -12.177 14.293 1.00 0.00 H new HETATM 0 HN2 A2G A 103 8.857 -12.910 10.378 1.00 0.00 H new HETATM 0 H8B A2G A 103 11.149 -13.338 9.278 1.00 0.00 H new HETATM 0 H8A A2G A 103 10.185 -12.267 8.235 1.00 0.00 H new HETATM 0 H8 A2G A 103 11.843 -11.809 8.691 1.00 0.00 H new HETATM 0 H6 A2G A 103 4.630 -10.647 14.749 1.00 0.00 H new HETATM 0 H5 A2G A 103 5.851 -12.143 13.427 1.00 0.00 H new HETATM 0 H4 A2G A 103 7.656 -12.524 15.056 1.00 0.00 H new HETATM 0 H3 A2G A 103 8.062 -13.333 12.790 1.00 0.00 H new HETATM 0 H2 A2G A 103 9.236 -10.575 12.227 1.00 0.00 H new HETATM 0 H15 A2G A 103 5.594 -10.698 16.867 1.00 0.00 H new HETATM 0 H14 A2G A 103 5.960 -9.516 14.897 1.00 0.00 H new HETATM 233 O A2G A 104 5.149 -5.828 5.109 1.00 0.00 O HETATM 234 C1 A2G A 104 5.101 -6.219 6.463 1.00 0.00 C HETATM 235 C2 A2G A 104 3.928 -5.494 7.128 1.00 0.00 C HETATM 236 N2 A2G A 104 3.845 -5.865 8.536 1.00 0.00 N HETATM 237 C3 A2G A 104 2.633 -5.871 6.407 1.00 0.00 C HETATM 238 O3 A2G A 104 1.559 -5.105 6.934 1.00 0.00 O HETATM 239 C4 A2G A 104 2.779 -5.581 4.911 1.00 0.00 C HETATM 240 O4 A2G A 104 2.896 -4.181 4.710 1.00 0.00 O HETATM 241 C5 A2G A 104 4.032 -6.280 4.377 1.00 0.00 C HETATM 242 C6 A2G A 104 4.232 -5.924 2.903 1.00 0.00 C HETATM 243 O6 A2G A 104 3.094 -5.222 2.427 1.00 0.00 O HETATM 244 C7 A2G A 104 3.956 -4.951 9.494 1.00 0.00 C HETATM 245 O7 A2G A 104 4.133 -3.754 9.263 1.00 0.00 O HETATM 246 C8 A2G A 104 3.895 -5.468 10.928 1.00 0.00 C HETATM 0 HO4 A2G A 104 2.829 -3.981 3.753 1.00 0.00 H new HETATM 0 HO3 A2G A 104 1.509 -4.246 6.465 1.00 0.00 H new HETATM 0 HN2 A2G A 104 3.699 -6.842 8.789 1.00 0.00 H new HETATM 0 H8B A2G A 104 2.939 -5.964 11.095 1.00 0.00 H new HETATM 0 H8A A2G A 104 4.706 -6.177 11.094 1.00 0.00 H new HETATM 0 H8 A2G A 104 3.996 -4.632 11.621 1.00 0.00 H new HETATM 0 H6 A2G A 104 4.385 -6.830 2.317 1.00 0.00 H new HETATM 0 H5 A2G A 104 3.920 -7.359 4.479 1.00 0.00 H new HETATM 0 H4 A2G A 104 1.902 -5.952 4.381 1.00 0.00 H new HETATM 0 H3 A2G A 104 2.431 -6.932 6.554 1.00 0.00 H new HETATM 0 H2 A2G A 104 4.080 -4.417 7.062 1.00 0.00 H new HETATM 0 H15 A2G A 104 3.223 -4.992 1.483 1.00 0.00 H new HETATM 0 H14 A2G A 104 5.126 -5.312 2.784 1.00 0.00 H new