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+ -142:sc= -22.1! (180deg=-25!) 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 K(o=0,f=-0.54) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.539 1.089 -0.167 1.00 0.00 N ATOM 2 CA PHE A 1 1.563 1.444 -1.201 1.00 0.00 C ATOM 3 C PHE A 1 2.142 0.157 -1.859 1.00 0.00 C ATOM 4 O PHE A 1 2.044 -0.027 -3.073 1.00 0.00 O ATOM 5 CB PHE A 1 2.671 2.382 -0.617 1.00 0.00 C ATOM 6 CG PHE A 1 2.199 3.532 0.296 1.00 0.00 C ATOM 7 CD1 PHE A 1 1.373 4.545 -0.200 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.463 3.470 1.669 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.804 5.473 0.669 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.898 4.400 2.535 1.00 0.00 C ATOM 11 CZ PHE A 1 1.067 5.401 2.037 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.240 1.777 -0.199 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.167 0.137 -0.359 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.977 1.106 0.776 1.00 0.00 H new ATOM 0 HA PHE A 1 1.075 2.016 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.374 1.768 -0.054 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.223 2.815 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.176 4.608 -1.260 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.108 2.696 2.058 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.159 6.249 0.283 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.104 4.346 3.594 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.626 6.121 2.710 1.00 0.00 H new ATOM 21 N GLN A 2 2.721 -0.741 -1.040 1.00 0.00 N ATOM 22 CA GLN A 2 3.110 -2.117 -1.465 1.00 0.00 C ATOM 23 C GLN A 2 1.928 -3.097 -1.805 1.00 0.00 C ATOM 24 O GLN A 2 2.048 -3.881 -2.749 1.00 0.00 O ATOM 25 CB GLN A 2 4.046 -2.654 -0.345 1.00 0.00 C ATOM 26 CG GLN A 2 4.789 -3.972 -0.678 1.00 0.00 C ATOM 27 CD GLN A 2 5.687 -4.483 0.453 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.298 -5.309 1.271 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.909 -4.016 0.544 1.00 0.00 N ATOM 0 H GLN A 2 2.936 -0.542 -0.063 1.00 0.00 H new ATOM 0 HA GLN A 2 3.613 -2.061 -2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.786 -1.888 -0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.454 -2.808 0.557 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.054 -4.740 -0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.397 -3.819 -1.570 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.244 -3.328 -0.131 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.525 -4.340 1.290 1.00 0.00 H new ATOM 38 N TRP A 3 0.828 -3.082 -1.030 1.00 0.00 N ATOM 39 CA TRP A 3 -0.366 -3.942 -1.263 1.00 0.00 C ATOM 40 C TRP A 3 -1.553 -3.182 -1.951 1.00 0.00 C ATOM 41 O TRP A 3 -1.534 -1.962 -2.138 1.00 0.00 O ATOM 42 CB TRP A 3 -0.740 -4.622 0.094 1.00 0.00 C ATOM 43 CG TRP A 3 -1.515 -3.784 1.134 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.906 -3.881 1.318 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.111 -2.743 1.956 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.398 -2.900 2.194 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.266 -2.211 2.583 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.158 -2.156 2.187 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -2.160 -1.079 3.424 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.242 -1.065 3.054 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.900 -0.533 3.662 1.00 0.00 C ATOM 0 H TRP A 3 0.734 -2.472 -0.218 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.125 -4.719 -1.989 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.333 -5.509 -0.129 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.183 -4.965 0.562 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.525 -4.625 0.840 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.364 -2.735 2.477 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.042 -2.544 1.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.041 -0.645 3.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.206 -0.624 3.259 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.804 0.314 4.326 1.00 0.00 H new ATOM 62 N GLN A 4 -2.629 -3.925 -2.266 1.00 0.00 N ATOM 63 CA GLN A 4 -3.920 -3.336 -2.721 1.00 0.00 C ATOM 64 C GLN A 4 -4.779 -2.768 -1.540 1.00 0.00 C ATOM 65 O GLN A 4 -4.410 -1.749 -0.958 1.00 0.00 O ATOM 66 CB GLN A 4 -4.587 -4.396 -3.657 1.00 0.00 C ATOM 67 CG GLN A 4 -4.231 -4.208 -5.150 1.00 0.00 C ATOM 68 CD GLN A 4 -5.243 -3.431 -6.014 1.00 0.00 C ATOM 69 OE1 GLN A 4 -5.608 -3.853 -7.104 1.00 0.00 O ATOM 70 NE2 GLN A 4 -5.742 -2.293 -5.578 1.00 0.00 N ATOM 0 H GLN A 4 -2.638 -4.944 -2.216 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.782 -2.429 -3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.280 -5.393 -3.341 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.669 -4.343 -3.540 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.271 -3.695 -5.208 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.093 -5.194 -5.593 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.452 -1.923 -4.673 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.418 -1.782 -6.145 1.00 0.00 H new ATOM 79 N ARG A 5 -5.927 -3.371 -1.193 1.00 0.00 N ATOM 80 CA ARG A 5 -6.806 -2.884 -0.086 1.00 0.00 C ATOM 81 C ARG A 5 -7.319 -4.074 0.799 1.00 0.00 C ATOM 82 O ARG A 5 -8.514 -4.354 0.914 1.00 0.00 O ATOM 83 CB ARG A 5 -7.862 -1.926 -0.708 1.00 0.00 C ATOM 84 CG ARG A 5 -8.921 -1.394 0.285 1.00 0.00 C ATOM 85 CD ARG A 5 -9.588 -0.056 -0.091 1.00 0.00 C ATOM 86 NE ARG A 5 -8.812 1.082 0.481 1.00 0.00 N ATOM 87 CZ ARG A 5 -9.302 2.297 0.732 1.00 0.00 C ATOM 88 NH1 ARG A 5 -10.467 2.711 0.298 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.590 3.119 1.445 1.00 0.00 N ATOM 0 H ARG A 5 -6.282 -4.205 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.271 -2.285 0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.344 -1.077 -1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.373 -2.448 -1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.701 -2.148 0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.450 -1.281 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.643 0.040 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.611 -0.033 0.283 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.829 0.918 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.051 2.092 -0.264 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.790 3.652 0.522 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.678 2.829 1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.943 4.054 1.650 1.00 0.00 H new ATOM 103 N ASN A 6 -6.362 -4.742 1.457 1.00 0.00 N ATOM 104 CA ASN A 6 -6.593 -5.843 2.430 1.00 0.00 C ATOM 105 C ASN A 6 -5.205 -6.112 3.098 1.00 0.00 C ATOM 106 O ASN A 6 -4.323 -6.701 2.466 1.00 0.00 O ATOM 107 CB ASN A 6 -7.189 -7.114 1.747 1.00 0.00 C ATOM 108 CG ASN A 6 -7.839 -8.142 2.682 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.928 -8.004 3.899 1.00 0.00 O ATOM 110 ND2 ASN A 6 -8.365 -9.205 2.123 1.00 0.00 N ATOM 0 H ASN A 6 -5.372 -4.532 1.330 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.337 -5.566 3.177 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.934 -6.794 1.018 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.393 -7.610 1.192 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.839 -9.902 2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.300 -9.335 1.113 1.00 0.00 H new ATOM 117 N ILE A 7 -4.977 -5.640 4.342 1.00 0.00 N ATOM 118 CA ILE A 7 -3.625 -5.709 5.002 1.00 0.00 C ATOM 119 C ILE A 7 -3.165 -7.190 5.296 1.00 0.00 C ATOM 120 O ILE A 7 -2.109 -7.658 4.872 1.00 0.00 O ATOM 121 CB ILE A 7 -3.495 -4.831 6.308 1.00 0.00 C ATOM 122 CG1 ILE A 7 -4.495 -3.668 6.549 1.00 0.00 C ATOM 123 CG2 ILE A 7 -2.037 -4.374 6.534 1.00 0.00 C ATOM 124 CD1 ILE A 7 -4.374 -2.420 5.671 1.00 0.00 C ATOM 0 H ILE A 7 -5.698 -5.207 4.919 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.951 -5.276 4.262 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.811 -5.542 7.072 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.503 -4.064 6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.398 -3.355 7.589 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.981 -3.772 7.441 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.394 -5.248 6.638 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.706 -3.780 5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.139 -1.698 5.958 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.388 -1.976 5.804 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.510 -2.696 4.625 1.00 0.00 H new ATOM 136 N ARG A 8 -4.025 -7.887 6.050 1.00 0.00 N ATOM 137 CA ARG A 8 -4.047 -9.360 6.213 1.00 0.00 C ATOM 138 C ARG A 8 -4.169 -10.185 4.888 1.00 0.00 C ATOM 139 O ARG A 8 -4.873 -9.808 3.947 1.00 0.00 O ATOM 140 CB ARG A 8 -5.221 -9.701 7.196 1.00 0.00 C ATOM 141 CG ARG A 8 -6.581 -8.946 7.004 1.00 0.00 C ATOM 142 CD ARG A 8 -6.983 -7.882 8.060 1.00 0.00 C ATOM 143 NE ARG A 8 -5.856 -7.023 8.532 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.959 -5.982 9.359 1.00 0.00 C ATOM 145 NH1 ARG A 8 -7.099 -5.442 9.708 1.00 0.00 N ATOM 146 NH2 ARG A 8 -4.863 -5.468 9.842 1.00 0.00 N ATOM 0 H ARG A 8 -4.759 -7.427 6.589 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.076 -9.659 6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.419 -10.770 7.122 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.873 -9.510 8.211 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.556 -8.456 6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.374 -9.693 6.965 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.758 -7.243 7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.422 -8.389 8.919 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.923 -7.254 8.191 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.974 -5.817 9.343 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.112 -4.646 10.345 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.958 -5.863 9.585 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.910 -4.671 10.477 1.00 0.00 H new ATOM 160 N LYS A 9 -3.509 -11.356 4.875 1.00 0.00 N ATOM 161 CA LYS A 9 -3.584 -12.341 3.757 1.00 0.00 C ATOM 162 C LYS A 9 -5.015 -12.875 3.388 1.00 0.00 C ATOM 163 O LYS A 9 -5.978 -12.719 4.147 1.00 0.00 O ATOM 164 CB LYS A 9 -2.566 -13.480 4.083 1.00 0.00 C ATOM 165 CG LYS A 9 -2.861 -14.370 5.323 1.00 0.00 C ATOM 166 CD LYS A 9 -1.825 -15.503 5.500 1.00 0.00 C ATOM 167 CE LYS A 9 -1.995 -16.344 6.783 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.457 -15.630 7.977 1.00 0.00 N ATOM 0 H LYS A 9 -2.903 -11.657 5.638 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.318 -11.821 2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.497 -14.130 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.585 -13.026 4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.871 -13.748 6.218 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.856 -14.804 5.226 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.883 -16.167 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.826 -15.066 5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.051 -16.568 6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.481 -17.298 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.586 -16.221 8.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.444 -15.439 7.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.965 -14.731 8.102 1.00 0.00 H new ATOM 182 N VAL A 10 -5.137 -13.519 2.211 1.00 0.00 N ATOM 183 CA VAL A 10 -6.437 -14.043 1.681 1.00 0.00 C ATOM 184 C VAL A 10 -7.173 -15.037 2.652 1.00 0.00 C ATOM 185 O VAL A 10 -6.621 -16.063 3.062 1.00 0.00 O ATOM 186 CB VAL A 10 -6.289 -14.632 0.230 1.00 0.00 C ATOM 187 CG1 VAL A 10 -5.973 -13.559 -0.837 1.00 0.00 C ATOM 188 CG2 VAL A 10 -5.286 -15.801 0.069 1.00 0.00 C ATOM 0 H VAL A 10 -4.346 -13.697 1.592 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.091 -13.173 1.616 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.284 -15.044 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.884 -14.033 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.777 -12.823 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.035 -13.063 -0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.268 -16.125 -0.972 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.290 -15.469 0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.593 -16.633 0.703 1.00 0.00 H new ATOM 198 N ARG A 11 -8.412 -14.688 3.044 1.00 0.00 N ATOM 199 CA ARG A 11 -9.218 -15.477 4.016 1.00 0.00 C ATOM 200 C ARG A 11 -10.718 -15.479 3.583 1.00 0.00 C ATOM 201 O ARG A 11 -11.334 -14.438 3.346 1.00 0.00 O ATOM 202 CB ARG A 11 -8.979 -15.002 5.486 1.00 0.00 C ATOM 203 CG ARG A 11 -9.636 -13.691 6.000 1.00 0.00 C ATOM 204 CD ARG A 11 -8.941 -12.386 5.563 1.00 0.00 C ATOM 205 NE ARG A 11 -9.738 -11.197 5.981 1.00 0.00 N ATOM 206 CZ ARG A 11 -10.665 -10.584 5.241 1.00 0.00 C ATOM 207 NH1 ARG A 11 -11.083 -11.032 4.082 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.198 -9.489 5.703 1.00 0.00 N ATOM 0 H ARG A 11 -8.889 -13.854 2.701 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.886 -16.515 4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.307 -15.807 6.143 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.902 -14.899 5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.670 -13.664 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.663 -13.721 7.089 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.945 -12.334 6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.813 -12.382 4.481 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.560 -10.820 6.912 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.696 -11.895 3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.795 -10.518 3.563 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.905 -9.121 6.608 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.909 -8.999 5.160 1.00 0.00 H new HETATM 222 N NH2 A 12 -11.367 -16.623 3.471 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -1.370 1.303 -1.949 1.00 0.00 O HETATM 227 C1 DAO A 13 -1.066 1.007 -0.794 1.00 0.00 C HETATM 228 C2 DAO A 13 -2.083 0.560 0.249 1.00 0.00 C HETATM 229 C3 DAO A 13 -3.535 1.037 0.108 1.00 0.00 C HETATM 230 C4 DAO A 13 -3.690 2.561 0.207 1.00 0.00 C HETATM 231 C5 DAO A 13 -5.161 2.997 0.332 1.00 0.00 C HETATM 232 C6 DAO A 13 -5.387 4.494 0.037 1.00 0.00 C HETATM 233 C7 DAO A 13 -5.524 4.798 -1.470 1.00 0.00 C HETATM 234 C8 DAO A 13 -5.801 6.291 -1.751 1.00 0.00 C HETATM 235 C9 DAO A 13 -6.442 6.585 -3.124 1.00 0.00 C HETATM 236 C10 DAO A 13 -7.922 6.142 -3.223 1.00 0.00 C HETATM 237 C11 DAO A 13 -8.673 6.659 -4.465 1.00 0.00 C HETATM 238 C12 DAO A 13 -9.069 8.141 -4.374 1.00 0.00 C HETATM 0 H123 DAO A 13 -9.722 8.291 -3.514 1.00 0.00 H new HETATM 0 H122 DAO A 13 -8.173 8.751 -4.260 1.00 0.00 H new HETATM 0 H121 DAO A 13 -9.594 8.434 -5.283 1.00 0.00 H new HETATM 0 H112 DAO A 13 -8.046 6.513 -5.345 1.00 0.00 H new HETATM 0 H111 DAO A 13 -9.572 6.060 -4.611 1.00 0.00 H new HETATM 0 H102 DAO A 13 -7.961 5.053 -3.220 1.00 0.00 H new HETATM 0 H101 DAO A 13 -8.448 6.482 -2.331 1.00 0.00 H new HETATM 0 H92 DAO A 13 -6.377 7.654 -3.325 1.00 0.00 H new HETATM 0 H91 DAO A 13 -5.867 6.080 -3.900 1.00 0.00 H new HETATM 0 H82 DAO A 13 -6.456 6.677 -0.970 1.00 0.00 H new HETATM 0 H81 DAO A 13 -4.862 6.840 -1.680 1.00 0.00 H new HETATM 0 H72 DAO A 13 -4.609 4.499 -1.982 1.00 0.00 H new HETATM 0 H71 DAO A 13 -6.333 4.197 -1.886 1.00 0.00 H new HETATM 0 H62 DAO A 13 -6.287 4.828 0.553 1.00 0.00 H new HETATM 0 H61 DAO A 13 -4.555 5.068 0.444 1.00 0.00 H new HETATM 0 H52 DAO A 13 -5.767 2.404 -0.354 1.00 0.00 H new HETATM 0 H51 DAO A 13 -5.513 2.776 1.340 1.00 0.00 H new HETATM 0 H42 DAO A 13 -3.132 2.924 1.070 1.00 0.00 H new HETATM 0 H41 DAO A 13 -3.250 3.026 -0.675 1.00 0.00 H new HETATM 0 H32 DAO A 13 -3.928 0.701 -0.852 1.00 0.00 H new HETATM 0 H31 DAO A 13 -4.141 0.567 0.883 1.00 0.00 H new HETATM 0 H22 DAO A 13 -2.092 -0.530 0.258 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.721 0.884 1.225 1.00 0.00 H new