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+ 156:sc=-0.00218 (180deg=-0.307) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 A2G O3 : rot 89:sc= 0.0652 USER MOD Single : A 101 A2G O4 : rot -171:sc= 1.14 USER MOD Single : A 101 A2G O6 : rot 180:sc= 0.729 USER MOD Single : A 102 A2G O3 : rot 89:sc= 0.0683 USER MOD Single : A 102 A2G O4 : rot 84:sc= 0.0631 USER MOD Single : A 102 A2G O6 : rot 180:sc= -0.0371 USER MOD Single : A 103 A2G O3 : rot 94:sc= 0.0507 USER MOD Single : A 103 A2G O4 : rot -173:sc= 0.812 USER MOD Single : A 103 A2G O6 : rot 180:sc= 0.618 USER MOD Single : A 104 A2G O3 : rot 100:sc= 0.0575 USER MOD Single : A 104 A2G O4 : rot -152:sc= 0.447 USER MOD Single : A 104 A2G O6 : rot 110:sc= 0.401 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.020 -23.861 4.972 1.00 0.00 C HETATM 2 O ACE A 1 -0.015 -23.755 6.199 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.331 -23.978 4.201 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.416 -23.148 3.500 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.348 -24.920 3.652 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.168 -23.950 4.899 1.00 0.00 H new ATOM 7 N PRO A 2 1.082 -23.879 4.273 1.00 0.00 N ATOM 8 CA PRO A 2 2.433 -23.775 4.886 1.00 0.00 C ATOM 9 C PRO A 2 2.495 -22.684 5.952 1.00 0.00 C ATOM 10 O PRO A 2 1.631 -21.809 6.012 1.00 0.00 O ATOM 11 CB PRO A 2 3.365 -23.442 3.710 1.00 0.00 C ATOM 12 CG PRO A 2 2.508 -23.367 2.480 1.00 0.00 C ATOM 13 CD PRO A 2 1.161 -24.000 2.819 1.00 0.00 C ATOM 0 HA PRO A 2 2.712 -24.696 5.398 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.879 -22.496 3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.134 -24.207 3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.377 -22.331 2.167 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.981 -23.893 1.651 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.338 -23.480 2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.115 -25.041 2.500 1.00 0.00 H new ATOM 21 N PRO A 3 3.498 -22.726 6.786 1.00 0.00 N ATOM 22 CA PRO A 3 3.688 -21.733 7.877 1.00 0.00 C ATOM 23 C PRO A 3 3.452 -20.303 7.397 1.00 0.00 C ATOM 24 O PRO A 3 3.741 -19.968 6.248 1.00 0.00 O ATOM 25 CB PRO A 3 5.146 -21.926 8.323 1.00 0.00 C ATOM 26 CG PRO A 3 5.726 -23.014 7.467 1.00 0.00 C ATOM 27 CD PRO A 3 4.564 -23.726 6.778 1.00 0.00 C ATOM 0 HA PRO A 3 2.975 -21.886 8.687 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.711 -21.001 8.206 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.194 -22.198 9.377 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.411 -22.597 6.729 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.299 -23.715 8.074 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.823 -24.028 5.763 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.272 -24.629 7.314 1.00 0.00 H new ATOM 35 N THR A 4 2.925 -19.465 8.283 1.00 0.00 N ATOM 36 CA THR A 4 2.656 -18.075 7.939 1.00 0.00 C ATOM 37 C THR A 4 3.820 -17.182 8.358 1.00 0.00 C ATOM 38 O THR A 4 4.344 -17.310 9.465 1.00 0.00 O ATOM 39 CB THR A 4 1.375 -17.603 8.630 1.00 0.00 C ATOM 40 OG1 THR A 4 1.578 -17.636 10.026 1.00 0.00 O ATOM 41 CG2 THR A 4 0.220 -18.542 8.277 1.00 0.00 C ATOM 0 H THR A 4 2.677 -19.722 9.238 1.00 0.00 H new ATOM 0 HA THR A 4 2.532 -18.007 6.858 1.00 0.00 H new ATOM 0 HB THR A 4 1.133 -16.592 8.302 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.690 -18.202 8.771 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.068 -18.542 7.198 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.458 -19.552 8.610 1.00 0.00 H new ATOM 48 N THR A 5 4.219 -16.281 7.468 1.00 0.00 N ATOM 49 CA THR A 5 5.323 -15.373 7.757 1.00 0.00 C ATOM 50 C THR A 5 4.801 -13.969 8.044 1.00 0.00 C ATOM 51 O THR A 5 3.854 -13.507 7.407 1.00 0.00 O ATOM 52 CB THR A 5 6.289 -15.329 6.570 1.00 0.00 C ATOM 53 OG1 THR A 5 5.596 -14.835 5.445 1.00 0.00 O ATOM 54 CG2 THR A 5 6.794 -16.738 6.259 1.00 0.00 C ATOM 0 H THR A 5 3.798 -16.160 6.547 1.00 0.00 H new ATOM 0 HA THR A 5 5.849 -15.740 8.639 1.00 0.00 H new ATOM 0 HB THR A 5 7.136 -14.687 6.811 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.481 -16.700 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.312 -17.139 7.130 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.949 -17.381 6.012 1.00 0.00 H new ATOM 61 N THR A 6 5.426 -13.296 9.005 1.00 0.00 N ATOM 62 CA THR A 6 5.015 -11.944 9.367 1.00 0.00 C ATOM 63 C THR A 6 5.996 -10.918 8.810 1.00 0.00 C ATOM 64 O THR A 6 7.195 -11.181 8.714 1.00 0.00 O ATOM 65 CB THR A 6 4.943 -11.810 10.890 1.00 0.00 C ATOM 66 OG1 THR A 6 6.223 -12.066 11.425 1.00 0.00 O ATOM 67 CG2 THR A 6 3.958 -12.834 11.455 1.00 0.00 C ATOM 0 H THR A 6 6.212 -13.661 9.543 1.00 0.00 H new ATOM 0 HA THR A 6 4.030 -11.757 8.939 1.00 0.00 H new ATOM 0 HB THR A 6 4.611 -10.806 11.154 1.00 0.00 H new ATOM 0 HG21 THR A 6 3.911 -12.734 12.539 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.969 -12.660 11.031 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.291 -13.840 11.198 1.00 0.00 H new ATOM 74 N THR A 7 5.479 -9.750 8.444 1.00 0.00 N ATOM 75 CA THR A 7 6.321 -8.691 7.898 1.00 0.00 C ATOM 76 C THR A 7 6.628 -7.646 8.966 1.00 0.00 C ATOM 77 O THR A 7 5.720 -7.083 9.577 1.00 0.00 O ATOM 78 CB THR A 7 5.617 -8.022 6.714 1.00 0.00 C ATOM 79 OG1 THR A 7 4.451 -7.383 7.187 1.00 0.00 O ATOM 80 CG2 THR A 7 5.218 -9.080 5.684 1.00 0.00 C ATOM 0 H THR A 7 4.489 -9.513 8.514 1.00 0.00 H new ATOM 0 HA THR A 7 7.258 -9.135 7.560 1.00 0.00 H new ATOM 0 HB THR A 7 6.288 -7.299 6.249 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.717 -8.599 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.110 -9.596 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.542 -9.800 6.145 1.00 0.00 H new ATOM 87 N LYS A 8 7.914 -7.391 9.184 1.00 0.00 N ATOM 88 CA LYS A 8 8.330 -6.411 10.180 1.00 0.00 C ATOM 89 C LYS A 8 8.229 -4.997 9.617 1.00 0.00 C ATOM 90 O LYS A 8 9.224 -4.278 9.535 1.00 0.00 O ATOM 91 CB LYS A 8 9.770 -6.686 10.615 1.00 0.00 C ATOM 92 CG LYS A 8 10.083 -5.893 11.885 1.00 0.00 C ATOM 93 CD LYS A 8 9.278 -6.463 13.055 1.00 0.00 C ATOM 94 CE LYS A 8 10.177 -6.574 14.287 1.00 0.00 C ATOM 95 NZ LYS A 8 10.734 -5.232 14.618 1.00 0.00 N ATOM 0 H LYS A 8 8.681 -7.846 8.688 1.00 0.00 H new ATOM 0 HA LYS A 8 7.668 -6.495 11.042 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.908 -7.752 10.796 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.461 -6.406 9.820 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.149 -5.944 12.105 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.838 -4.841 11.739 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.425 -5.820 13.271 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.880 -7.443 12.793 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.608 -6.962 15.132 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.986 -7.279 14.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.990 -5.201 15.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.580 -5.055 14.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.021 -4.502 14.420 1.00 0.00 H new ATOM 109 N LYS A 9 7.018 -4.606 9.230 1.00 0.00 N ATOM 110 CA LYS A 9 6.799 -3.276 8.674 1.00 0.00 C ATOM 111 C LYS A 9 8.105 -2.696 8.138 1.00 0.00 C ATOM 112 O LYS A 9 8.574 -1.658 8.606 1.00 0.00 O ATOM 113 CB LYS A 9 6.229 -2.347 9.748 1.00 0.00 C ATOM 114 CG LYS A 9 5.512 -1.172 9.080 1.00 0.00 C ATOM 115 CD LYS A 9 4.941 -0.244 10.154 1.00 0.00 C ATOM 116 CE LYS A 9 5.631 1.117 10.071 1.00 0.00 C ATOM 117 NZ LYS A 9 5.194 1.967 11.216 1.00 0.00 N ATOM 0 H LYS A 9 6.181 -5.186 9.291 1.00 0.00 H new ATOM 0 HA LYS A 9 6.088 -3.360 7.852 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.535 -2.894 10.386 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.031 -1.980 10.389 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.206 -0.624 8.443 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.711 -1.539 8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.866 -0.128 10.015 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.090 -0.679 11.142 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.713 0.990 10.091 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.385 1.604 9.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.663 2.893 11.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.163 2.098 11.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.450 1.503 12.111 1.00 0.00 H new ATOM 131 N PRO A 10 8.691 -3.349 7.172 1.00 0.00 N ATOM 132 CA PRO A 10 9.968 -2.907 6.554 1.00 0.00 C ATOM 133 C PRO A 10 9.975 -1.407 6.265 1.00 0.00 C ATOM 134 O PRO A 10 8.933 -0.757 6.335 1.00 0.00 O ATOM 135 CB PRO A 10 10.063 -3.714 5.249 1.00 0.00 C ATOM 136 CG PRO A 10 8.838 -4.577 5.177 1.00 0.00 C ATOM 137 CD PRO A 10 8.198 -4.584 6.564 1.00 0.00 C ATOM 0 HA PRO A 10 10.815 -3.077 7.219 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.117 -3.049 4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.966 -4.324 5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.140 -4.190 4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.100 -5.590 4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.110 -4.596 6.504 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.495 -5.461 7.139 1.00 0.00 H new HETATM 145 N NH2 A 11 11.094 -0.820 5.941 1.00 0.00 N TER 148 NH2 A 11 HETATM 149 O A2G A 101 0.443 -15.657 10.525 1.00 0.00 O HETATM 150 C1 A2G A 101 1.671 -16.348 10.592 1.00 0.00 C HETATM 151 C2 A2G A 101 2.057 -16.496 12.065 1.00 0.00 C HETATM 152 N2 A2G A 101 3.326 -17.203 12.182 1.00 0.00 N HETATM 153 C3 A2G A 101 0.957 -17.264 12.803 1.00 0.00 C HETATM 154 O3 A2G A 101 1.243 -17.277 14.193 1.00 0.00 O HETATM 155 C4 A2G A 101 -0.393 -16.582 12.567 1.00 0.00 C HETATM 156 O4 A2G A 101 -0.397 -15.311 13.200 1.00 0.00 O HETATM 157 C5 A2G A 101 -0.626 -16.402 11.064 1.00 0.00 C HETATM 158 C6 A2G A 101 -1.926 -15.630 10.833 1.00 0.00 C HETATM 159 O6 A2G A 101 -2.606 -15.468 12.069 1.00 0.00 O HETATM 160 C7 A2G A 101 4.377 -16.638 12.766 1.00 0.00 C HETATM 161 O7 A2G A 101 4.350 -15.501 13.239 1.00 0.00 O HETATM 162 C8 A2G A 101 5.656 -17.468 12.803 1.00 0.00 C HETATM 0 HO4 A2G A 101 -1.301 -14.934 13.170 1.00 0.00 H new HETATM 0 HO3 A2G A 101 0.849 -16.485 14.615 1.00 0.00 H new HETATM 0 HN2 A2G A 101 3.409 -18.149 11.809 1.00 0.00 H new HETATM 0 H8B A2G A 101 5.473 -18.394 13.347 1.00 0.00 H new HETATM 0 H8A A2G A 101 5.968 -17.701 11.785 1.00 0.00 H new HETATM 0 H8 A2G A 101 6.442 -16.903 13.303 1.00 0.00 H new HETATM 0 H6 A2G A 101 -2.559 -16.165 10.125 1.00 0.00 H new HETATM 0 H5 A2G A 101 -0.690 -17.379 10.586 1.00 0.00 H new HETATM 0 H4 A2G A 101 -1.187 -17.202 12.984 1.00 0.00 H new HETATM 0 H3 A2G A 101 0.916 -18.287 12.429 1.00 0.00 H new HETATM 0 H2 A2G A 101 2.168 -15.507 12.510 1.00 0.00 H new HETATM 0 H15 A2G A 101 -3.438 -14.972 11.922 1.00 0.00 H new HETATM 0 H14 A2G A 101 -1.710 -14.656 10.394 1.00 0.00 H new HETATM 177 O A2G A 102 7.325 -13.510 4.607 1.00 0.00 O HETATM 178 C1 A2G A 102 6.002 -13.531 5.090 1.00 0.00 C HETATM 179 C2 A2G A 102 5.080 -13.029 3.977 1.00 0.00 C HETATM 180 N2 A2G A 102 3.696 -13.021 4.437 1.00 0.00 N HETATM 181 C3 A2G A 102 5.224 -13.939 2.756 1.00 0.00 C HETATM 182 O3 A2G A 102 4.477 -13.400 1.675 1.00 0.00 O HETATM 183 C4 A2G A 102 6.699 -14.034 2.358 1.00 0.00 C HETATM 184 O4 A2G A 102 7.142 -12.772 1.881 1.00 0.00 O HETATM 185 C5 A2G A 102 7.539 -14.443 3.572 1.00 0.00 C HETATM 186 C6 A2G A 102 9.022 -14.430 3.200 1.00 0.00 C HETATM 187 O6 A2G A 102 9.178 -14.870 1.859 1.00 0.00 O HETATM 188 C7 A2G A 102 2.994 -11.895 4.485 1.00 0.00 C HETATM 189 O7 A2G A 102 3.455 -10.803 4.151 1.00 0.00 O HETATM 190 C8 A2G A 102 1.580 -12.005 5.047 1.00 0.00 C HETATM 0 HO4 A2G A 102 7.407 -12.210 2.639 1.00 0.00 H new HETATM 0 HO3 A2G A 102 5.039 -12.779 1.167 1.00 0.00 H new HETATM 0 HN2 A2G A 102 3.260 -13.896 4.727 1.00 0.00 H new HETATM 0 H8B A2G A 102 0.998 -12.695 4.436 1.00 0.00 H new HETATM 0 H8A A2G A 102 1.623 -12.375 6.071 1.00 0.00 H new HETATM 0 H8 A2G A 102 1.107 -11.023 5.036 1.00 0.00 H new HETATM 0 H6 A2G A 102 9.583 -15.078 3.874 1.00 0.00 H new HETATM 0 H5 A2G A 102 7.251 -15.444 3.894 1.00 0.00 H new HETATM 0 H4 A2G A 102 6.812 -14.782 1.574 1.00 0.00 H new HETATM 0 H3 A2G A 102 4.850 -14.933 2.999 1.00 0.00 H new HETATM 0 H2 A2G A 102 5.360 -12.011 3.706 1.00 0.00 H new HETATM 0 H15 A2G A 102 10.128 -14.860 1.620 1.00 0.00 H new HETATM 0 H14 A2G A 102 9.427 -13.425 3.314 1.00 0.00 H new HETATM 205 O A2G A 103 6.178 -10.398 13.057 1.00 0.00 O HETATM 206 C1 A2G A 103 6.844 -10.900 11.920 1.00 0.00 C HETATM 207 C2 A2G A 103 8.277 -11.256 12.324 1.00 0.00 C HETATM 208 N2 A2G A 103 9.007 -11.774 11.173 1.00 0.00 N HETATM 209 C3 A2G A 103 8.239 -12.302 13.439 1.00 0.00 C HETATM 210 O3 A2G A 103 9.558 -12.541 13.908 1.00 0.00 O HETATM 211 C4 A2G A 103 7.374 -11.787 14.592 1.00 0.00 C HETATM 212 O4 A2G A 103 8.002 -10.663 15.190 1.00 0.00 O HETATM 213 C5 A2G A 103 6.001 -11.378 14.056 1.00 0.00 C HETATM 214 C6 A2G A 103 5.162 -10.780 15.187 1.00 0.00 C HETATM 215 O6 A2G A 103 5.792 -11.040 16.432 1.00 0.00 O HETATM 216 C7 A2G A 103 10.104 -11.171 10.726 1.00 0.00 C HETATM 217 O7 A2G A 103 10.567 -10.154 11.243 1.00 0.00 O HETATM 218 C8 A2G A 103 10.804 -11.836 9.547 1.00 0.00 C HETATM 0 HO4 A2G A 103 7.505 -10.399 15.992 1.00 0.00 H new HETATM 0 HO3 A2G A 103 9.737 -11.972 14.686 1.00 0.00 H new HETATM 0 HN2 A2G A 103 8.670 -12.614 10.703 1.00 0.00 H new HETATM 0 H8B A2G A 103 11.108 -12.845 9.826 1.00 0.00 H new HETATM 0 H8A A2G A 103 10.121 -11.885 8.699 1.00 0.00 H new HETATM 0 H8 A2G A 103 11.684 -11.255 9.271 1.00 0.00 H new HETATM 0 H6 A2G A 103 4.160 -11.210 15.177 1.00 0.00 H new HETATM 0 H5 A2G A 103 5.494 -12.252 13.648 1.00 0.00 H new HETATM 0 H4 A2G A 103 7.254 -12.575 15.336 1.00 0.00 H new HETATM 0 H3 A2G A 103 7.816 -13.230 13.053 1.00 0.00 H new HETATM 0 H2 A2G A 103 8.787 -10.362 12.683 1.00 0.00 H new HETATM 0 H15 A2G A 103 5.256 -10.656 17.157 1.00 0.00 H new HETATM 0 H14 A2G A 103 5.049 -9.706 15.042 1.00 0.00 H new HETATM 233 O A2G A 104 4.602 -5.469 5.860 1.00 0.00 O HETATM 234 C1 A2G A 104 4.562 -5.978 7.174 1.00 0.00 C HETATM 235 C2 A2G A 104 3.336 -5.394 7.876 1.00 0.00 C HETATM 236 N2 A2G A 104 3.262 -5.883 9.247 1.00 0.00 N HETATM 237 C3 A2G A 104 2.077 -5.796 7.104 1.00 0.00 C HETATM 238 O3 A2G A 104 0.949 -5.143 7.669 1.00 0.00 O HETATM 239 C4 A2G A 104 2.220 -5.384 5.636 1.00 0.00 C HETATM 240 O4 A2G A 104 2.225 -3.967 5.542 1.00 0.00 O HETATM 241 C5 A2G A 104 3.532 -5.935 5.069 1.00 0.00 C HETATM 242 C6 A2G A 104 3.726 -5.431 3.638 1.00 0.00 C HETATM 243 O6 A2G A 104 2.646 -4.577 3.286 1.00 0.00 O HETATM 244 C7 A2G A 104 3.286 -5.043 10.278 1.00 0.00 C HETATM 245 O7 A2G A 104 3.370 -3.822 10.147 1.00 0.00 O HETATM 246 C8 A2G A 104 3.243 -5.679 11.664 1.00 0.00 C HETATM 0 HO4 A2G A 104 1.873 -3.696 4.668 1.00 0.00 H new HETATM 0 HO3 A2G A 104 0.720 -4.359 7.128 1.00 0.00 H new HETATM 0 HN2 A2G A 104 3.191 -6.886 9.419 1.00 0.00 H new HETATM 0 H8B A2G A 104 2.326 -6.259 11.770 1.00 0.00 H new HETATM 0 H8A A2G A 104 4.104 -6.335 11.790 1.00 0.00 H new HETATM 0 H8 A2G A 104 3.268 -4.898 12.424 1.00 0.00 H new HETATM 0 H6 A2G A 104 3.777 -6.273 2.948 1.00 0.00 H new HETATM 0 H5 A2G A 104 3.501 -7.025 5.074 1.00 0.00 H new HETATM 0 H4 A2G A 104 1.383 -5.787 5.066 1.00 0.00 H new HETATM 0 H3 A2G A 104 1.944 -6.876 7.166 1.00 0.00 H new HETATM 0 H2 A2G A 104 3.415 -4.307 7.901 1.00 0.00 H new HETATM 0 H15 A2G A 104 2.967 -3.653 3.221 1.00 0.00 H new HETATM 0 H14 A2G A 104 4.671 -4.893 3.555 1.00 0.00 H new