USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, 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 NoAdj-H: A 1 PHE H1 : A 1 PHE N : A 13 DAO C1 :(NH2R) USER MOD NoAdj-H: A 1 PHE H2 : A 1 PHE N : A 13 DAO C1 :(NH2R) USER MOD Single : A 1 PHE N :NH3+ 155:sc= -20.8! (180deg=-21.5!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc=-0.00355 X(o=-0.0035,f=-0.31) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.900 0.488 0.637 1.00 0.00 N ATOM 2 CA PHE A 1 1.992 1.306 0.024 1.00 0.00 C ATOM 3 C PHE A 1 2.422 0.627 -1.309 1.00 0.00 C ATOM 4 O PHE A 1 2.237 1.194 -2.387 1.00 0.00 O ATOM 5 CB PHE A 1 3.171 1.558 1.027 1.00 0.00 C ATOM 6 CG PHE A 1 2.813 1.824 2.505 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.022 2.920 2.865 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.164 0.882 3.480 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.572 3.060 4.176 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.717 1.026 4.790 1.00 0.00 C ATOM 11 CZ PHE A 1 1.919 2.113 5.138 1.00 0.00 C ATOM 0 H3 PHE A 1 0.885 0.644 1.665 1.00 0.00 H new ATOM 0 HA PHE A 1 1.629 2.307 -0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.831 0.691 0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.745 2.410 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.759 3.660 2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.785 0.039 3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.954 3.903 4.447 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.989 0.295 5.537 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.569 2.222 6.154 1.00 0.00 H new ATOM 21 N GLN A 2 2.953 -0.609 -1.226 1.00 0.00 N ATOM 22 CA GLN A 2 3.092 -1.522 -2.396 1.00 0.00 C ATOM 23 C GLN A 2 1.832 -2.412 -2.717 1.00 0.00 C ATOM 24 O GLN A 2 1.657 -2.786 -3.879 1.00 0.00 O ATOM 25 CB GLN A 2 4.409 -2.314 -2.160 1.00 0.00 C ATOM 26 CG GLN A 2 4.851 -3.213 -3.343 1.00 0.00 C ATOM 27 CD GLN A 2 6.333 -3.605 -3.355 1.00 0.00 C ATOM 28 OE1 GLN A 2 7.144 -3.048 -4.085 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.748 -4.564 -2.564 1.00 0.00 N ATOM 0 H GLN A 2 3.299 -1.008 -0.353 1.00 0.00 H new ATOM 0 HA GLN A 2 3.150 -0.942 -3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.208 -1.605 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.287 -2.938 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.252 -4.124 -3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.622 -2.696 -4.275 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.088 -5.039 -1.949 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.731 -4.835 -2.563 1.00 0.00 H new ATOM 38 N TRP A 3 0.964 -2.754 -1.738 1.00 0.00 N ATOM 39 CA TRP A 3 -0.341 -3.424 -2.002 1.00 0.00 C ATOM 40 C TRP A 3 -1.507 -2.428 -2.339 1.00 0.00 C ATOM 41 O TRP A 3 -1.353 -1.204 -2.316 1.00 0.00 O ATOM 42 CB TRP A 3 -0.637 -4.408 -0.824 1.00 0.00 C ATOM 43 CG TRP A 3 -1.284 -3.860 0.469 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.647 -4.021 0.791 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.737 -3.177 1.545 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.979 -3.431 2.022 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.777 -2.924 2.478 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.586 -2.761 1.826 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.494 -2.269 3.699 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.845 -2.129 3.045 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.179 -1.886 3.967 1.00 0.00 C ATOM 0 H TRP A 3 1.141 -2.578 -0.749 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.269 -4.007 -2.920 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.286 -5.195 -1.208 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.305 -4.880 -0.545 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.356 -4.539 0.162 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.893 -3.387 2.473 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.379 -2.929 1.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.281 -2.069 4.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.854 -1.823 3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.052 -1.394 4.901 1.00 0.00 H new ATOM 62 N GLN A 4 -2.704 -2.981 -2.606 1.00 0.00 N ATOM 63 CA GLN A 4 -3.959 -2.188 -2.736 1.00 0.00 C ATOM 64 C GLN A 4 -4.474 -1.614 -1.373 1.00 0.00 C ATOM 65 O GLN A 4 -3.914 -0.634 -0.883 1.00 0.00 O ATOM 66 CB GLN A 4 -4.956 -3.067 -3.557 1.00 0.00 C ATOM 67 CG GLN A 4 -4.878 -2.844 -5.083 1.00 0.00 C ATOM 68 CD GLN A 4 -5.863 -1.784 -5.599 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.971 -2.089 -6.023 1.00 0.00 O ATOM 70 NE2 GLN A 4 -5.538 -0.515 -5.518 1.00 0.00 N ATOM 0 H GLN A 4 -2.838 -3.983 -2.739 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.800 -1.261 -3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.760 -4.118 -3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.971 -2.857 -3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.864 -2.545 -5.347 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.074 -3.788 -5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.619 -0.245 -5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.204 0.202 -5.806 1.00 0.00 H new ATOM 79 N ARG A 5 -5.543 -2.165 -0.772 1.00 0.00 N ATOM 80 CA ARG A 5 -6.111 -1.648 0.518 1.00 0.00 C ATOM 81 C ARG A 5 -6.690 -2.727 1.512 1.00 0.00 C ATOM 82 O ARG A 5 -7.452 -2.403 2.431 1.00 0.00 O ATOM 83 CB ARG A 5 -7.055 -0.452 0.184 1.00 0.00 C ATOM 84 CG ARG A 5 -8.488 -0.776 -0.333 1.00 0.00 C ATOM 85 CD ARG A 5 -9.640 -0.174 0.502 1.00 0.00 C ATOM 86 NE ARG A 5 -9.599 -0.743 1.875 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.403 -0.420 2.882 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.430 0.383 2.764 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.147 -0.936 4.048 1.00 0.00 N ATOM 0 H ARG A 5 -6.043 -2.971 -1.148 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.287 -1.285 1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.154 0.157 1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.560 0.165 -0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.577 -0.416 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.610 -1.859 -0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.547 0.911 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.599 -0.394 0.033 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.886 -1.448 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.650 0.800 1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.010 0.592 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.352 -1.564 4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.741 -0.712 4.846 1.00 0.00 H new ATOM 103 N ASN A 6 -6.310 -4.002 1.346 1.00 0.00 N ATOM 104 CA ASN A 6 -6.868 -5.163 2.075 1.00 0.00 C ATOM 105 C ASN A 6 -5.695 -6.160 2.350 1.00 0.00 C ATOM 106 O ASN A 6 -5.308 -6.937 1.474 1.00 0.00 O ATOM 107 CB ASN A 6 -8.078 -5.761 1.290 1.00 0.00 C ATOM 108 CG ASN A 6 -7.981 -5.984 -0.235 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.402 -6.945 -0.726 1.00 0.00 O ATOM 110 ND2 ASN A 6 -8.562 -5.125 -1.040 1.00 0.00 N ATOM 0 H ASN A 6 -5.584 -4.268 0.681 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.284 -4.884 3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.313 -6.724 1.743 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.933 -5.108 1.467 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.525 -5.266 -2.049 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.051 -4.316 -0.656 1.00 0.00 H new ATOM 117 N ILE A 7 -5.098 -6.107 3.561 1.00 0.00 N ATOM 118 CA ILE A 7 -3.816 -6.827 3.875 1.00 0.00 C ATOM 119 C ILE A 7 -4.068 -8.347 4.152 1.00 0.00 C ATOM 120 O ILE A 7 -3.735 -9.178 3.306 1.00 0.00 O ATOM 121 CB ILE A 7 -2.885 -6.156 4.979 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.368 -4.804 5.586 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.424 -6.089 4.466 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.538 -4.236 6.753 1.00 0.00 C ATOM 0 H ILE A 7 -5.474 -5.576 4.347 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.225 -6.730 2.964 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.950 -6.820 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.388 -4.061 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.395 -4.932 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.792 -5.629 5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.065 -7.097 4.257 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.386 -5.494 3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.975 -3.295 7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.536 -4.948 7.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.514 -4.063 6.421 1.00 0.00 H new ATOM 136 N ARG A 8 -4.655 -8.668 5.328 1.00 0.00 N ATOM 137 CA ARG A 8 -5.172 -10.012 5.737 1.00 0.00 C ATOM 138 C ARG A 8 -4.850 -11.278 4.865 1.00 0.00 C ATOM 139 O ARG A 8 -5.658 -11.697 4.028 1.00 0.00 O ATOM 140 CB ARG A 8 -6.669 -9.927 6.200 1.00 0.00 C ATOM 141 CG ARG A 8 -7.644 -8.870 5.596 1.00 0.00 C ATOM 142 CD ARG A 8 -7.589 -7.380 6.039 1.00 0.00 C ATOM 143 NE ARG A 8 -6.969 -7.128 7.374 1.00 0.00 N ATOM 144 CZ ARG A 8 -6.830 -5.937 7.957 1.00 0.00 C ATOM 145 NH1 ARG A 8 -7.353 -4.833 7.485 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.141 -5.866 9.059 1.00 0.00 N ATOM 0 H ARG A 8 -4.792 -7.970 6.059 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.529 -10.244 6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.113 -10.907 6.023 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.660 -9.771 7.279 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.502 -8.887 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.657 -9.223 5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.035 -6.816 5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.605 -6.985 6.049 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.621 -7.939 7.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.902 -4.855 6.626 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.211 -3.951 7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.724 -6.708 9.455 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.018 -4.968 9.527 1.00 0.00 H new ATOM 160 N LYS A 9 -3.663 -11.885 5.082 1.00 0.00 N ATOM 161 CA LYS A 9 -3.168 -13.029 4.258 1.00 0.00 C ATOM 162 C LYS A 9 -3.799 -14.400 4.649 1.00 0.00 C ATOM 163 O LYS A 9 -3.174 -15.291 5.228 1.00 0.00 O ATOM 164 CB LYS A 9 -1.614 -12.956 4.276 1.00 0.00 C ATOM 165 CG LYS A 9 -0.797 -14.022 3.498 1.00 0.00 C ATOM 166 CD LYS A 9 -1.016 -14.109 1.968 1.00 0.00 C ATOM 167 CE LYS A 9 -2.052 -15.171 1.541 1.00 0.00 C ATOM 168 NZ LYS A 9 -2.103 -15.258 0.056 1.00 0.00 N ATOM 0 H LYS A 9 -3.021 -11.606 5.823 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.502 -12.944 3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.327 -11.977 3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.296 -12.995 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.261 -13.832 3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.022 -14.998 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.338 -13.134 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.063 -14.332 1.487 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.787 -16.141 1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.035 -14.911 1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.802 -15.974 -0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.376 -14.334 -0.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.167 -15.526 -0.308 1.00 0.00 H new ATOM 182 N VAL A 10 -5.073 -14.534 4.259 1.00 0.00 N ATOM 183 CA VAL A 10 -5.932 -15.697 4.593 1.00 0.00 C ATOM 184 C VAL A 10 -7.080 -15.776 3.524 1.00 0.00 C ATOM 185 O VAL A 10 -7.086 -16.701 2.710 1.00 0.00 O ATOM 186 CB VAL A 10 -6.281 -15.680 6.137 1.00 0.00 C ATOM 187 CG1 VAL A 10 -7.737 -15.399 6.555 1.00 0.00 C ATOM 188 CG2 VAL A 10 -5.786 -16.967 6.811 1.00 0.00 C ATOM 0 H VAL A 10 -5.551 -13.832 3.694 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.446 -16.668 4.502 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.748 -14.796 6.488 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -7.814 -15.421 7.642 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.037 -14.417 6.190 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.391 -16.160 6.129 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.033 -16.940 7.872 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.267 -17.828 6.348 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.705 -17.048 6.692 1.00 0.00 H new ATOM 198 N ARG A 11 -7.996 -14.780 3.476 1.00 0.00 N ATOM 199 CA ARG A 11 -9.000 -14.593 2.383 1.00 0.00 C ATOM 200 C ARG A 11 -9.971 -15.795 2.116 1.00 0.00 C ATOM 201 O ARG A 11 -10.033 -16.379 1.037 1.00 0.00 O ATOM 202 CB ARG A 11 -8.331 -14.024 1.092 1.00 0.00 C ATOM 203 CG ARG A 11 -7.535 -12.691 1.194 1.00 0.00 C ATOM 204 CD ARG A 11 -8.292 -11.450 1.724 1.00 0.00 C ATOM 205 NE ARG A 11 -9.450 -11.055 0.867 1.00 0.00 N ATOM 206 CZ ARG A 11 -9.391 -10.270 -0.211 1.00 0.00 C ATOM 207 NH1 ARG A 11 -8.280 -9.746 -0.661 1.00 0.00 N ATOM 208 NH2 ARG A 11 -10.495 -10.011 -0.849 1.00 0.00 N ATOM 0 H ARG A 11 -8.065 -14.069 4.204 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.688 -13.838 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.654 -14.786 0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.114 -13.886 0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.673 -12.861 1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.149 -12.452 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.649 -11.654 2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.598 -10.612 1.794 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.367 -11.417 1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.398 -9.931 -0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.295 -9.153 -1.491 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.377 -10.405 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.478 -9.414 -1.676 1.00 0.00 H new HETATM 222 N NH2 A 12 -10.803 -16.187 3.062 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.932 2.071 -0.311 1.00 0.00 O HETATM 227 C1 DAO A 13 -0.655 1.151 0.458 1.00 0.00 C HETATM 228 C2 DAO A 13 -1.672 0.476 1.370 1.00 0.00 C HETATM 229 C3 DAO A 13 -3.017 1.161 1.644 1.00 0.00 C HETATM 230 C4 DAO A 13 -2.884 2.488 2.410 1.00 0.00 C HETATM 231 C5 DAO A 13 -4.233 2.983 2.967 1.00 0.00 C HETATM 232 C6 DAO A 13 -4.200 4.418 3.540 1.00 0.00 C HETATM 233 C7 DAO A 13 -4.170 5.568 2.506 1.00 0.00 C HETATM 234 C8 DAO A 13 -5.445 5.677 1.643 1.00 0.00 C HETATM 235 C9 DAO A 13 -5.485 6.948 0.773 1.00 0.00 C HETATM 236 C10 DAO A 13 -6.726 6.980 -0.144 1.00 0.00 C HETATM 237 C11 DAO A 13 -6.864 8.262 -0.989 1.00 0.00 C HETATM 238 C12 DAO A 13 -7.344 9.485 -0.191 1.00 0.00 C HETATM 0 H123 DAO A 13 -8.323 9.276 0.241 1.00 0.00 H new HETATM 0 H122 DAO A 13 -6.634 9.700 0.607 1.00 0.00 H new HETATM 0 H121 DAO A 13 -7.416 10.347 -0.854 1.00 0.00 H new HETATM 0 H112 DAO A 13 -5.900 8.492 -1.443 1.00 0.00 H new HETATM 0 H111 DAO A 13 -7.563 8.075 -1.804 1.00 0.00 H new HETATM 0 H102 DAO A 13 -6.689 6.121 -0.814 1.00 0.00 H new HETATM 0 H101 DAO A 13 -7.619 6.867 0.471 1.00 0.00 H new HETATM 0 H92 DAO A 13 -5.486 7.828 1.416 1.00 0.00 H new HETATM 0 H91 DAO A 13 -4.582 6.999 0.164 1.00 0.00 H new HETATM 0 H82 DAO A 13 -5.515 4.801 0.998 1.00 0.00 H new HETATM 0 H81 DAO A 13 -6.319 5.663 2.295 1.00 0.00 H new HETATM 0 H72 DAO A 13 -4.019 6.511 3.032 1.00 0.00 H new HETATM 0 H71 DAO A 13 -3.311 5.429 1.849 1.00 0.00 H new HETATM 0 H62 DAO A 13 -5.075 4.553 4.176 1.00 0.00 H new HETATM 0 H61 DAO A 13 -3.323 4.511 4.180 1.00 0.00 H new HETATM 0 H52 DAO A 13 -4.978 2.939 2.173 1.00 0.00 H new HETATM 0 H51 DAO A 13 -4.561 2.300 3.750 1.00 0.00 H new HETATM 0 H42 DAO A 13 -2.179 2.361 3.232 1.00 0.00 H new HETATM 0 H41 DAO A 13 -2.467 3.247 1.747 1.00 0.00 H new HETATM 0 H32 DAO A 13 -3.521 1.347 0.696 1.00 0.00 H new HETATM 0 H31 DAO A 13 -3.652 0.483 2.215 1.00 0.00 H new HETATM 0 H22 DAO A 13 -1.886 -0.506 0.949 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.188 0.311 2.333 1.00 0.00 H new