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+ 136:sc= -18.9! (180deg=-24.1!) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=0.52) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.0327 K(o=-0.033,f=-0.74) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.727 0.461 -0.487 1.00 0.00 N ATOM 2 CA PHE A 1 2.482 0.230 -1.766 1.00 0.00 C ATOM 3 C PHE A 1 2.495 -1.170 -2.466 1.00 0.00 C ATOM 4 O PHE A 1 2.529 -1.235 -3.696 1.00 0.00 O ATOM 5 CB PHE A 1 3.934 0.739 -1.527 1.00 0.00 C ATOM 6 CG PHE A 1 4.790 0.123 -0.391 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.529 -1.047 -0.599 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.837 0.747 0.861 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.288 -1.593 0.434 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.599 0.203 1.892 1.00 0.00 C ATOM 11 CZ PHE A 1 6.323 -0.967 1.678 1.00 0.00 C ATOM 0 H1 PHE A 1 2.315 1.014 0.168 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.851 0.983 -0.690 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.491 -0.454 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 1 1.900 0.779 -2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.484 0.603 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.876 1.812 -1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.511 -1.529 -1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.279 1.656 1.029 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.849 -2.501 0.270 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.628 0.688 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.913 -1.390 2.478 1.00 0.00 H new ATOM 21 N GLN A 2 2.491 -2.268 -1.702 1.00 0.00 N ATOM 22 CA GLN A 2 2.434 -3.667 -2.214 1.00 0.00 C ATOM 23 C GLN A 2 1.199 -4.070 -3.080 1.00 0.00 C ATOM 24 O GLN A 2 1.337 -4.880 -4.000 1.00 0.00 O ATOM 25 CB GLN A 2 2.658 -4.602 -0.989 1.00 0.00 C ATOM 26 CG GLN A 2 1.781 -4.356 0.273 1.00 0.00 C ATOM 27 CD GLN A 2 1.918 -5.407 1.379 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.165 -6.369 1.466 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.867 -5.261 2.274 1.00 0.00 N ATOM 0 H GLN A 2 2.528 -2.221 -0.684 1.00 0.00 H new ATOM 0 HA GLN A 2 3.223 -3.770 -2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.496 -5.629 -1.316 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.704 -4.523 -0.692 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.035 -3.381 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.736 -4.309 -0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.503 -4.466 2.217 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.968 -5.943 3.026 1.00 0.00 H new ATOM 38 N TRP A 3 0.013 -3.513 -2.798 1.00 0.00 N ATOM 39 CA TRP A 3 -1.227 -3.783 -3.575 1.00 0.00 C ATOM 40 C TRP A 3 -2.270 -2.624 -3.697 1.00 0.00 C ATOM 41 O TRP A 3 -3.386 -2.867 -4.153 1.00 0.00 O ATOM 42 CB TRP A 3 -1.859 -5.127 -3.122 1.00 0.00 C ATOM 43 CG TRP A 3 -1.975 -5.465 -1.630 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.360 -6.582 -1.055 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.662 -4.855 -0.605 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.709 -6.748 0.297 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.526 -5.663 0.551 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.365 -3.632 -0.541 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.162 -5.287 1.754 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -3.987 -3.281 0.650 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.892 -4.097 1.782 1.00 0.00 C ATOM 0 H TRP A 3 -0.124 -2.861 -2.026 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.889 -3.863 -4.608 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.864 -5.168 -3.541 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.286 -5.927 -3.590 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.693 -7.242 -1.589 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.427 -7.491 0.937 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.418 -2.982 -1.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.085 -5.907 2.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.553 -2.363 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.392 -3.802 2.693 1.00 0.00 H new ATOM 62 N GLN A 4 -1.923 -1.370 -3.375 1.00 0.00 N ATOM 63 CA GLN A 4 -2.769 -0.147 -3.550 1.00 0.00 C ATOM 64 C GLN A 4 -3.750 -0.032 -4.767 1.00 0.00 C ATOM 65 O GLN A 4 -4.881 0.428 -4.596 1.00 0.00 O ATOM 66 CB GLN A 4 -1.817 1.083 -3.460 1.00 0.00 C ATOM 67 CG GLN A 4 -0.580 1.073 -4.410 1.00 0.00 C ATOM 68 CD GLN A 4 -0.148 2.429 -4.954 1.00 0.00 C ATOM 69 OE1 GLN A 4 0.354 3.296 -4.248 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.309 2.630 -6.237 1.00 0.00 N ATOM 0 H GLN A 4 -1.013 -1.155 -2.968 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.503 -0.209 -2.747 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.399 1.981 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.459 1.164 -2.434 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.261 0.633 -3.875 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.799 0.418 -5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.728 1.904 -6.818 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.016 3.513 -6.656 1.00 0.00 H new ATOM 79 N ARG A 5 -3.335 -0.473 -5.968 1.00 0.00 N ATOM 80 CA ARG A 5 -4.265 -0.692 -7.112 1.00 0.00 C ATOM 81 C ARG A 5 -4.162 -2.166 -7.680 1.00 0.00 C ATOM 82 O ARG A 5 -4.051 -2.367 -8.893 1.00 0.00 O ATOM 83 CB ARG A 5 -3.989 0.468 -8.128 1.00 0.00 C ATOM 84 CG ARG A 5 -5.203 1.124 -8.849 1.00 0.00 C ATOM 85 CD ARG A 5 -6.338 0.265 -9.452 1.00 0.00 C ATOM 86 NE ARG A 5 -5.800 -0.785 -10.353 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.515 -1.577 -11.142 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.763 -1.347 -11.463 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.932 -2.637 -11.622 1.00 0.00 N ATOM 0 H ARG A 5 -2.361 -0.688 -6.181 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.314 -0.639 -6.821 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.454 1.255 -7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.315 0.085 -8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.665 1.807 -8.136 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.801 1.733 -9.659 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.910 -0.200 -8.649 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.026 0.904 -10.005 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.788 -0.909 -10.367 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.239 -0.520 -11.101 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.260 -1.994 -12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.959 -2.834 -11.388 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.448 -3.271 -12.232 1.00 0.00 H new ATOM 103 N ASN A 6 -4.224 -3.202 -6.809 1.00 0.00 N ATOM 104 CA ASN A 6 -4.127 -4.648 -7.193 1.00 0.00 C ATOM 105 C ASN A 6 -4.731 -5.596 -6.086 1.00 0.00 C ATOM 106 O ASN A 6 -4.028 -6.446 -5.529 1.00 0.00 O ATOM 107 CB ASN A 6 -2.647 -5.044 -7.523 1.00 0.00 C ATOM 108 CG ASN A 6 -2.184 -4.780 -8.959 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.758 -5.272 -9.926 1.00 0.00 O ATOM 110 ND2 ASN A 6 -1.122 -4.037 -9.152 1.00 0.00 N ATOM 0 H ASN A 6 -4.344 -3.065 -5.805 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.726 -4.782 -8.094 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.987 -4.503 -6.845 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.520 -6.106 -7.311 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.780 -3.872 -10.099 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.637 -3.623 -8.355 1.00 0.00 H new ATOM 117 N ILE A 7 -6.051 -5.524 -5.812 1.00 0.00 N ATOM 118 CA ILE A 7 -6.759 -6.493 -4.890 1.00 0.00 C ATOM 119 C ILE A 7 -7.788 -7.439 -5.603 1.00 0.00 C ATOM 120 O ILE A 7 -8.135 -8.481 -5.045 1.00 0.00 O ATOM 121 CB ILE A 7 -7.386 -5.886 -3.569 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.274 -4.353 -3.320 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.935 -6.699 -2.325 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.956 -3.861 -2.703 1.00 0.00 C ATOM 0 H ILE A 7 -6.665 -4.811 -6.207 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.916 -7.100 -4.559 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.456 -5.995 -3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.420 -3.840 -4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.092 -4.051 -2.666 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.377 -6.266 -1.428 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.263 -7.733 -2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.848 -6.669 -2.245 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.995 -2.779 -2.577 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.810 -4.335 -1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.127 -4.120 -3.362 1.00 0.00 H new ATOM 136 N ARG A 8 -8.277 -7.126 -6.818 1.00 0.00 N ATOM 137 CA ARG A 8 -9.069 -8.091 -7.635 1.00 0.00 C ATOM 138 C ARG A 8 -8.229 -9.278 -8.221 1.00 0.00 C ATOM 139 O ARG A 8 -8.730 -10.404 -8.251 1.00 0.00 O ATOM 140 CB ARG A 8 -9.843 -7.351 -8.755 1.00 0.00 C ATOM 141 CG ARG A 8 -10.939 -6.361 -8.288 1.00 0.00 C ATOM 142 CD ARG A 8 -11.667 -5.715 -9.483 1.00 0.00 C ATOM 143 NE ARG A 8 -12.759 -4.823 -9.006 1.00 0.00 N ATOM 144 CZ ARG A 8 -13.551 -4.086 -9.791 1.00 0.00 C ATOM 145 NH1 ARG A 8 -13.447 -4.050 -11.098 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.478 -3.364 -9.232 1.00 0.00 N ATOM 0 H ARG A 8 -8.143 -6.218 -7.262 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.779 -8.551 -6.948 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.124 -6.804 -9.365 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.307 -8.096 -9.401 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.661 -6.885 -7.662 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.489 -5.583 -7.672 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.958 -5.144 -10.083 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.079 -6.491 -10.129 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.915 -4.770 -7.999 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.732 -4.605 -11.568 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.081 -3.467 -11.644 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.587 -3.370 -8.218 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.096 -2.792 -9.808 1.00 0.00 H new ATOM 160 N LYS A 9 -6.971 -9.046 -8.660 1.00 0.00 N ATOM 161 CA LYS A 9 -6.004 -10.144 -8.938 1.00 0.00 C ATOM 162 C LYS A 9 -5.480 -10.930 -7.685 1.00 0.00 C ATOM 163 O LYS A 9 -5.488 -12.163 -7.705 1.00 0.00 O ATOM 164 CB LYS A 9 -4.866 -9.671 -9.888 1.00 0.00 C ATOM 165 CG LYS A 9 -3.902 -8.554 -9.391 1.00 0.00 C ATOM 166 CD LYS A 9 -2.431 -8.734 -9.827 1.00 0.00 C ATOM 167 CE LYS A 9 -2.181 -8.517 -11.332 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.747 -8.780 -11.637 1.00 0.00 N ATOM 0 H LYS A 9 -6.598 -8.112 -8.830 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.587 -10.901 -9.463 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.262 -10.542 -10.142 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.328 -9.324 -10.812 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.261 -7.592 -9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.943 -8.515 -8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.810 -8.037 -9.264 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.106 -9.739 -9.558 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.817 -9.181 -11.917 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.443 -7.497 -11.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.576 -8.634 -12.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.150 -8.129 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.512 -9.761 -11.384 1.00 0.00 H new ATOM 182 N VAL A 10 -5.069 -10.250 -6.593 1.00 0.00 N ATOM 183 CA VAL A 10 -4.732 -10.917 -5.293 1.00 0.00 C ATOM 184 C VAL A 10 -6.064 -11.049 -4.471 1.00 0.00 C ATOM 185 O VAL A 10 -6.341 -10.274 -3.551 1.00 0.00 O ATOM 186 CB VAL A 10 -3.564 -10.150 -4.572 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.169 -10.768 -3.208 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.257 -10.065 -5.401 1.00 0.00 C ATOM 0 H VAL A 10 -4.959 -9.236 -6.575 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.340 -11.925 -5.429 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.989 -9.155 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.358 -10.188 -2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.030 -10.754 -2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.841 -11.797 -3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.501 -9.521 -4.834 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.896 -11.071 -5.615 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.453 -9.543 -6.337 1.00 0.00 H new ATOM 198 N ARG A 11 -6.917 -12.010 -4.875 1.00 0.00 N ATOM 199 CA ARG A 11 -8.370 -11.981 -4.538 1.00 0.00 C ATOM 200 C ARG A 11 -8.756 -12.562 -3.140 1.00 0.00 C ATOM 201 O ARG A 11 -9.568 -11.992 -2.418 1.00 0.00 O ATOM 202 CB ARG A 11 -9.128 -12.675 -5.705 1.00 0.00 C ATOM 203 CG ARG A 11 -10.641 -12.352 -5.769 1.00 0.00 C ATOM 204 CD ARG A 11 -11.308 -12.907 -7.040 1.00 0.00 C ATOM 205 NE ARG A 11 -12.751 -12.540 -7.042 1.00 0.00 N ATOM 206 CZ ARG A 11 -13.584 -12.684 -8.074 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.230 -13.204 -9.224 1.00 0.00 N ATOM 208 NH2 ARG A 11 -14.815 -12.287 -7.933 1.00 0.00 N ATOM 0 H ARG A 11 -6.635 -12.816 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.668 -10.938 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.666 -12.381 -6.647 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.003 -13.754 -5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.136 -12.768 -4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.781 -11.272 -5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.818 -12.505 -7.927 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.197 -13.991 -7.079 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.134 -12.146 -6.183 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.272 -13.524 -9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.913 -13.288 -9.977 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.121 -11.878 -7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.474 -12.385 -8.705 1.00 0.00 H new HETATM 222 N NH2 A 12 -8.267 -13.714 -2.719 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.348 -1.244 -1.092 1.00 0.00 O HETATM 227 C1 DAO A 13 0.044 -0.369 -0.330 1.00 0.00 C HETATM 228 C2 DAO A 13 -0.765 0.040 0.905 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.178 -1.114 1.854 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.015 -2.016 2.316 1.00 0.00 C HETATM 231 C5 DAO A 13 -0.006 -2.462 3.792 1.00 0.00 C HETATM 232 C6 DAO A 13 -0.730 -3.797 4.054 1.00 0.00 C HETATM 233 C7 DAO A 13 -0.500 -4.306 5.490 1.00 0.00 C HETATM 234 C8 DAO A 13 -1.018 -5.740 5.707 1.00 0.00 C HETATM 235 C9 DAO A 13 -0.769 -6.230 7.147 1.00 0.00 C HETATM 236 C10 DAO A 13 -1.194 -7.697 7.360 1.00 0.00 C HETATM 237 C11 DAO A 13 -0.965 -8.221 8.793 1.00 0.00 C HETATM 238 C12 DAO A 13 -1.962 -7.672 9.827 1.00 0.00 C HETATM 0 H123 DAO A 13 -1.884 -6.585 9.866 1.00 0.00 H new HETATM 0 H122 DAO A 13 -2.975 -7.953 9.540 1.00 0.00 H new HETATM 0 H121 DAO A 13 -1.734 -8.088 10.809 1.00 0.00 H new HETATM 0 H112 DAO A 13 -1.028 -9.309 8.785 1.00 0.00 H new HETATM 0 H111 DAO A 13 0.047 -7.962 9.106 1.00 0.00 H new HETATM 0 H102 DAO A 13 -2.251 -7.797 7.114 1.00 0.00 H new HETATM 0 H101 DAO A 13 -0.643 -8.328 6.662 1.00 0.00 H new HETATM 0 H92 DAO A 13 0.290 -6.125 7.384 1.00 0.00 H new HETATM 0 H91 DAO A 13 -1.316 -5.593 7.842 1.00 0.00 H new HETATM 0 H82 DAO A 13 -2.086 -5.777 5.491 1.00 0.00 H new HETATM 0 H81 DAO A 13 -0.527 -6.413 5.004 1.00 0.00 H new HETATM 0 H72 DAO A 13 0.566 -4.272 5.716 1.00 0.00 H new HETATM 0 H71 DAO A 13 -0.996 -3.636 6.192 1.00 0.00 H new HETATM 0 H62 DAO A 13 -1.799 -3.670 3.881 1.00 0.00 H new HETATM 0 H61 DAO A 13 -0.379 -4.545 3.343 1.00 0.00 H new HETATM 0 H52 DAO A 13 1.028 -2.551 4.127 1.00 0.00 H new HETATM 0 H51 DAO A 13 -0.472 -1.684 4.398 1.00 0.00 H new HETATM 0 H42 DAO A 13 -0.015 -2.911 1.694 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.919 -1.490 2.117 1.00 0.00 H new HETATM 0 H32 DAO A 13 -1.661 -0.688 2.733 1.00 0.00 H new HETATM 0 H31 DAO A 13 -1.921 -1.732 1.350 1.00 0.00 H new HETATM 0 H22 DAO A 13 -0.181 0.763 1.475 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.668 0.552 0.571 1.00 0.00 H new