USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 hydrogens (25 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 1 PHE N :NH3+ -161:sc= -21.4! (180deg=-24.3!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc=-0.00818 X(o=-0.0082,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.691 0.986 0.146 1.00 0.00 N ATOM 2 CA PHE A 1 1.716 1.421 -0.856 1.00 0.00 C ATOM 3 C PHE A 1 2.223 0.204 -1.685 1.00 0.00 C ATOM 4 O PHE A 1 2.105 0.187 -2.911 1.00 0.00 O ATOM 5 CB PHE A 1 2.882 2.225 -0.191 1.00 0.00 C ATOM 6 CG PHE A 1 2.492 3.273 0.869 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.699 4.372 0.531 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.813 3.042 2.212 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.217 5.220 1.524 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.335 3.894 3.203 1.00 0.00 C ATOM 11 CZ PHE A 1 1.536 4.982 2.860 1.00 0.00 C ATOM 0 H1 PHE A 1 0.139 1.810 0.458 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.055 0.287 -0.289 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.167 0.558 0.966 1.00 0.00 H new ATOM 0 HA PHE A 1 1.238 2.111 -1.551 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.564 1.512 0.272 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.438 2.732 -0.980 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.459 4.564 -0.504 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.434 2.200 2.480 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.596 6.063 1.259 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.584 3.712 4.238 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.163 5.642 3.630 1.00 0.00 H new ATOM 21 N GLN A 2 2.778 -0.816 -1.003 1.00 0.00 N ATOM 22 CA GLN A 2 3.108 -2.138 -1.621 1.00 0.00 C ATOM 23 C GLN A 2 1.872 -3.008 -2.034 1.00 0.00 C ATOM 24 O GLN A 2 1.854 -3.573 -3.130 1.00 0.00 O ATOM 25 CB GLN A 2 4.038 -2.938 -0.659 1.00 0.00 C ATOM 26 CG GLN A 2 5.392 -2.295 -0.257 1.00 0.00 C ATOM 27 CD GLN A 2 6.437 -2.174 -1.371 1.00 0.00 C ATOM 28 OE1 GLN A 2 7.286 -3.036 -1.564 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.417 -1.107 -2.132 1.00 0.00 N ATOM 0 H GLN A 2 3.014 -0.759 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 2 3.614 -1.912 -2.560 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.479 -3.140 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.250 -3.901 -1.123 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.195 -1.299 0.138 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.822 -2.881 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.714 -0.384 -1.979 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.105 -0.999 -2.878 1.00 0.00 H new ATOM 38 N TRP A 3 0.868 -3.132 -1.149 1.00 0.00 N ATOM 39 CA TRP A 3 -0.402 -3.849 -1.433 1.00 0.00 C ATOM 40 C TRP A 3 -1.530 -2.925 -2.008 1.00 0.00 C ATOM 41 O TRP A 3 -1.425 -1.695 -2.025 1.00 0.00 O ATOM 42 CB TRP A 3 -0.798 -4.617 -0.133 1.00 0.00 C ATOM 43 CG TRP A 3 -1.521 -3.834 0.987 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.900 -3.954 1.224 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.086 -2.855 1.870 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.360 -3.048 2.192 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.217 -2.386 2.589 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.191 -2.291 2.113 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.078 -1.347 3.537 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.309 -1.293 3.083 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.809 -0.827 3.783 1.00 0.00 C ATOM 0 H TRP A 3 0.908 -2.738 -0.209 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.256 -4.564 -2.243 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.437 -5.452 -0.421 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.111 -5.043 0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.536 -4.665 0.717 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.315 -2.911 2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.056 -2.626 1.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.940 -0.963 4.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.281 -0.873 3.297 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.687 -0.052 4.525 1.00 0.00 H new ATOM 62 N GLN A 4 -2.653 -3.540 -2.418 1.00 0.00 N ATOM 63 CA GLN A 4 -3.893 -2.795 -2.781 1.00 0.00 C ATOM 64 C GLN A 4 -4.739 -2.400 -1.531 1.00 0.00 C ATOM 65 O GLN A 4 -4.405 -1.409 -0.880 1.00 0.00 O ATOM 66 CB GLN A 4 -4.633 -3.591 -3.896 1.00 0.00 C ATOM 67 CG GLN A 4 -4.090 -3.319 -5.318 1.00 0.00 C ATOM 68 CD GLN A 4 -4.874 -2.286 -6.145 1.00 0.00 C ATOM 69 OE1 GLN A 4 -5.468 -2.599 -7.169 1.00 0.00 O ATOM 70 NE2 GLN A 4 -4.933 -1.039 -5.730 1.00 0.00 N ATOM 0 H GLN A 4 -2.737 -4.552 -2.510 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.653 -1.819 -3.204 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.552 -4.657 -3.684 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.693 -3.339 -3.867 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.057 -2.982 -5.234 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.074 -4.260 -5.867 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.444 -0.761 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.468 -0.350 -6.259 1.00 0.00 H new ATOM 79 N ARG A 5 -5.835 -3.111 -1.198 1.00 0.00 N ATOM 80 CA ARG A 5 -6.730 -2.703 -0.070 1.00 0.00 C ATOM 81 C ARG A 5 -7.276 -3.890 0.798 1.00 0.00 C ATOM 82 O ARG A 5 -8.479 -4.064 1.023 1.00 0.00 O ATOM 83 CB ARG A 5 -7.809 -1.730 -0.624 1.00 0.00 C ATOM 84 CG ARG A 5 -8.303 -0.712 0.438 1.00 0.00 C ATOM 85 CD ARG A 5 -9.828 -0.636 0.644 1.00 0.00 C ATOM 86 NE ARG A 5 -10.286 -1.927 1.223 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.494 -2.185 1.711 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.457 -1.299 1.775 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.725 -3.388 2.146 1.00 0.00 N ATOM 0 H ARG A 5 -6.128 -3.961 -1.680 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.139 -2.165 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.400 -1.189 -1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.658 -2.307 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.839 -0.960 1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.945 0.278 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.081 0.189 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.330 -0.446 -0.305 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.607 -2.688 1.248 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.299 -0.349 1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.364 -1.559 2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.991 -4.095 2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.640 -3.625 2.528 1.00 0.00 H new ATOM 103 N ASN A 6 -6.326 -4.659 1.339 1.00 0.00 N ATOM 104 CA ASN A 6 -6.563 -5.816 2.244 1.00 0.00 C ATOM 105 C ASN A 6 -5.190 -6.168 2.901 1.00 0.00 C ATOM 106 O ASN A 6 -4.304 -6.708 2.230 1.00 0.00 O ATOM 107 CB ASN A 6 -7.168 -7.021 1.463 1.00 0.00 C ATOM 108 CG ASN A 6 -7.594 -8.220 2.324 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.901 -8.116 3.508 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.643 -9.398 1.752 1.00 0.00 N ATOM 0 H ASN A 6 -5.335 -4.498 1.161 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.291 -5.568 3.016 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.036 -6.671 0.904 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.435 -7.363 0.732 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.934 -10.214 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.391 -9.498 0.769 1.00 0.00 H new ATOM 117 N ILE A 7 -4.994 -5.854 4.195 1.00 0.00 N ATOM 118 CA ILE A 7 -3.671 -6.048 4.883 1.00 0.00 C ATOM 119 C ILE A 7 -3.302 -7.567 5.101 1.00 0.00 C ATOM 120 O ILE A 7 -2.218 -8.042 4.762 1.00 0.00 O ATOM 121 CB ILE A 7 -3.538 -5.270 6.250 1.00 0.00 C ATOM 122 CG1 ILE A 7 -4.483 -4.076 6.545 1.00 0.00 C ATOM 123 CG2 ILE A 7 -2.066 -4.909 6.546 1.00 0.00 C ATOM 124 CD1 ILE A 7 -4.290 -2.791 5.736 1.00 0.00 C ATOM 0 H ILE A 7 -5.721 -5.466 4.796 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.955 -5.614 4.186 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.915 -6.012 6.954 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.508 -4.416 6.393 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.384 -3.824 7.601 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.006 -4.374 7.494 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.473 -5.821 6.606 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.679 -4.277 5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.022 -2.048 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.285 -2.404 5.902 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.426 -3.005 4.676 1.00 0.00 H new ATOM 136 N ARG A 8 -4.248 -8.282 5.729 1.00 0.00 N ATOM 137 CA ARG A 8 -4.240 -9.749 5.961 1.00 0.00 C ATOM 138 C ARG A 8 -4.156 -10.618 4.663 1.00 0.00 C ATOM 139 O ARG A 8 -4.795 -10.333 3.644 1.00 0.00 O ATOM 140 CB ARG A 8 -5.472 -10.151 6.853 1.00 0.00 C ATOM 141 CG ARG A 8 -6.784 -9.297 6.788 1.00 0.00 C ATOM 142 CD ARG A 8 -7.060 -8.313 7.957 1.00 0.00 C ATOM 143 NE ARG A 8 -5.863 -7.538 8.394 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.842 -6.610 9.353 1.00 0.00 C ATOM 145 NH1 ARG A 8 -6.920 -6.109 9.900 1.00 0.00 N ATOM 146 NH2 ARG A 8 -4.686 -6.175 9.767 1.00 0.00 N ATOM 0 H ARG A 8 -5.084 -7.839 6.111 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.313 -9.972 6.490 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.738 -11.177 6.599 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.137 -10.156 7.890 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.765 -8.722 5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.628 -9.983 6.720 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.841 -7.615 7.654 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.447 -8.875 8.807 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.983 -7.735 7.918 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.841 -6.426 9.597 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.840 -5.401 10.630 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.827 -6.543 9.359 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.640 -5.466 10.499 1.00 0.00 H new ATOM 160 N LYS A 9 -3.383 -11.717 4.739 1.00 0.00 N ATOM 161 CA LYS A 9 -3.177 -12.656 3.598 1.00 0.00 C ATOM 162 C LYS A 9 -4.380 -13.645 3.469 1.00 0.00 C ATOM 163 O LYS A 9 -4.352 -14.777 3.960 1.00 0.00 O ATOM 164 CB LYS A 9 -1.794 -13.353 3.785 1.00 0.00 C ATOM 165 CG LYS A 9 -0.550 -12.422 3.697 1.00 0.00 C ATOM 166 CD LYS A 9 0.779 -13.043 4.186 1.00 0.00 C ATOM 167 CE LYS A 9 1.427 -14.038 3.203 1.00 0.00 C ATOM 168 NZ LYS A 9 2.722 -14.519 3.761 1.00 0.00 N ATOM 0 H LYS A 9 -2.881 -11.987 5.585 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.152 -12.123 2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.786 -13.848 4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.696 -14.132 3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.425 -12.108 2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.748 -11.523 4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.487 -12.239 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.599 -13.553 5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.758 -14.881 3.030 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.591 -13.558 2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.158 -15.190 3.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.360 -13.710 3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.553 -14.993 4.671 1.00 0.00 H new ATOM 182 N VAL A 10 -5.444 -13.152 2.808 1.00 0.00 N ATOM 183 CA VAL A 10 -6.748 -13.850 2.633 1.00 0.00 C ATOM 184 C VAL A 10 -7.483 -14.269 3.963 1.00 0.00 C ATOM 185 O VAL A 10 -7.256 -13.682 5.027 1.00 0.00 O ATOM 186 CB VAL A 10 -6.665 -14.810 1.384 1.00 0.00 C ATOM 187 CG1 VAL A 10 -6.191 -16.254 1.657 1.00 0.00 C ATOM 188 CG2 VAL A 10 -7.962 -14.821 0.556 1.00 0.00 C ATOM 0 H VAL A 10 -5.428 -12.233 2.366 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.537 -13.157 2.343 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.865 -14.356 0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.176 -16.815 0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.188 -16.233 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.874 -16.735 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.848 -15.498 -0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.790 -15.157 1.181 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.169 -13.815 0.190 1.00 0.00 H new ATOM 198 N ARG A 11 -8.422 -15.224 3.892 1.00 0.00 N ATOM 199 CA ARG A 11 -9.119 -15.784 5.086 1.00 0.00 C ATOM 200 C ARG A 11 -9.133 -17.340 4.980 1.00 0.00 C ATOM 201 O ARG A 11 -10.007 -17.958 4.377 1.00 0.00 O ATOM 202 CB ARG A 11 -10.554 -15.189 5.224 1.00 0.00 C ATOM 203 CG ARG A 11 -10.676 -13.682 5.581 1.00 0.00 C ATOM 204 CD ARG A 11 -10.180 -13.260 6.985 1.00 0.00 C ATOM 205 NE ARG A 11 -11.037 -13.773 8.098 1.00 0.00 N ATOM 206 CZ ARG A 11 -12.089 -13.144 8.626 1.00 0.00 C ATOM 207 NH1 ARG A 11 -12.560 -12.009 8.171 1.00 0.00 N ATOM 208 NH2 ARG A 11 -12.685 -13.689 9.647 1.00 0.00 N ATOM 0 H ARG A 11 -8.728 -15.637 3.011 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.582 -15.504 5.992 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.079 -15.355 4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.082 -15.759 5.988 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.121 -13.110 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.723 -13.394 5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.161 -13.621 7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.143 -12.172 7.037 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.796 -14.684 8.488 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.118 -11.558 7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.368 -11.577 8.618 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.345 -14.574 10.023 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.492 -13.231 10.071 1.00 0.00 H new HETATM 222 N NH2 A 12 -8.170 -18.044 5.544 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -1.250 1.571 -1.563 1.00 0.00 O HETATM 227 C1 DAO A 13 -0.958 1.118 -0.457 1.00 0.00 C HETATM 228 C2 DAO A 13 -1.999 0.635 0.548 1.00 0.00 C HETATM 229 C3 DAO A 13 -3.403 1.255 0.483 1.00 0.00 C HETATM 230 C4 DAO A 13 -3.432 2.718 0.954 1.00 0.00 C HETATM 231 C5 DAO A 13 -4.826 3.360 0.828 1.00 0.00 C HETATM 232 C6 DAO A 13 -4.813 4.860 1.192 1.00 0.00 C HETATM 233 C7 DAO A 13 -6.145 5.602 0.948 1.00 0.00 C HETATM 234 C8 DAO A 13 -6.515 5.765 -0.545 1.00 0.00 C HETATM 235 C9 DAO A 13 -7.730 6.684 -0.813 1.00 0.00 C HETATM 236 C10 DAO A 13 -7.398 8.147 -1.193 1.00 0.00 C HETATM 237 C11 DAO A 13 -6.805 9.050 -0.091 1.00 0.00 C HETATM 238 C12 DAO A 13 -7.784 9.376 1.048 1.00 0.00 C HETATM 0 H123 DAO A 13 -8.654 9.894 0.643 1.00 0.00 H new HETATM 0 H122 DAO A 13 -8.103 8.451 1.529 1.00 0.00 H new HETATM 0 H121 DAO A 13 -7.290 10.014 1.781 1.00 0.00 H new HETATM 0 H112 DAO A 13 -5.925 8.562 0.329 1.00 0.00 H new HETATM 0 H111 DAO A 13 -6.467 9.982 -0.543 1.00 0.00 H new HETATM 0 H102 DAO A 13 -6.696 8.127 -2.026 1.00 0.00 H new HETATM 0 H101 DAO A 13 -8.312 8.616 -1.557 1.00 0.00 H new HETATM 0 H92 DAO A 13 -8.323 6.246 -1.616 1.00 0.00 H new HETATM 0 H91 DAO A 13 -8.358 6.694 0.078 1.00 0.00 H new HETATM 0 H82 DAO A 13 -5.651 6.163 -1.078 1.00 0.00 H new HETATM 0 H81 DAO A 13 -6.722 4.780 -0.964 1.00 0.00 H new HETATM 0 H72 DAO A 13 -6.946 5.062 1.453 1.00 0.00 H new HETATM 0 H71 DAO A 13 -6.087 6.589 1.406 1.00 0.00 H new HETATM 0 H62 DAO A 13 -4.546 4.961 2.244 1.00 0.00 H new HETATM 0 H61 DAO A 13 -4.030 5.352 0.615 1.00 0.00 H new HETATM 0 H52 DAO A 13 -5.189 3.239 -0.193 1.00 0.00 H new HETATM 0 H51 DAO A 13 -5.526 2.836 1.479 1.00 0.00 H new HETATM 0 H42 DAO A 13 -3.108 2.766 1.994 1.00 0.00 H new HETATM 0 H41 DAO A 13 -2.717 3.297 0.370 1.00 0.00 H new HETATM 0 H32 DAO A 13 -3.772 1.201 -0.541 1.00 0.00 H new HETATM 0 H31 DAO A 13 -4.084 0.667 1.098 1.00 0.00 H new HETATM 0 H22 DAO A 13 -2.104 -0.443 0.429 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.603 0.808 1.549 1.00 0.00 H new