USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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 H2 : A 1 PHE N : A 13 DAO C1 :(NH2R) USER MOD Single : A 1 PHE N :NH3+ -130:sc= 0.401 (180deg=0.00552) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.773 F(o=0,f=0.77) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.138 0.940 -0.277 1.00 0.00 N ATOM 2 CA PHE A 1 2.093 0.669 -1.411 1.00 0.00 C ATOM 3 C PHE A 1 2.428 -0.784 -1.886 1.00 0.00 C ATOM 4 O PHE A 1 2.834 -0.972 -3.034 1.00 0.00 O ATOM 5 CB PHE A 1 3.409 1.422 -1.040 1.00 0.00 C ATOM 6 CG PHE A 1 4.102 1.119 0.317 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.915 -0.008 0.480 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.874 1.960 1.414 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.474 -0.298 1.724 1.00 0.00 C ATOM 10 CE2 PHE A 1 4.433 1.670 2.655 1.00 0.00 C ATOM 11 CZ PHE A 1 5.231 0.540 2.810 1.00 0.00 C ATOM 0 H1 PHE A 1 0.438 1.650 -0.574 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.667 1.298 0.544 1.00 0.00 H new ATOM 0 HA PHE A 1 1.550 1.011 -2.292 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.134 1.223 -1.829 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.194 2.490 -1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.110 -0.656 -0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.260 2.840 1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.096 -1.173 1.846 1.00 0.00 H new ATOM 0 HE2 PHE A 1 4.248 2.321 3.497 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.662 0.313 3.774 1.00 0.00 H new ATOM 21 N GLN A 2 2.271 -1.799 -1.031 1.00 0.00 N ATOM 22 CA GLN A 2 2.360 -3.237 -1.413 1.00 0.00 C ATOM 23 C GLN A 2 1.286 -3.762 -2.422 1.00 0.00 C ATOM 24 O GLN A 2 1.572 -4.699 -3.172 1.00 0.00 O ATOM 25 CB GLN A 2 2.438 -4.071 -0.100 1.00 0.00 C ATOM 26 CG GLN A 2 1.467 -3.707 1.061 1.00 0.00 C ATOM 27 CD GLN A 2 1.450 -4.692 2.234 1.00 0.00 C ATOM 28 OE1 GLN A 2 2.409 -4.628 3.128 1.00 0.00 O flip ATOM 29 NE2 GLN A 2 0.562 -5.522 2.382 1.00 0.00 N flip ATOM 0 H GLN A 2 2.076 -1.658 -0.040 1.00 0.00 H new ATOM 0 HA GLN A 2 3.267 -3.359 -2.005 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.270 -5.116 -0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.456 -3.997 0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.734 -2.721 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.457 -3.631 0.658 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.193 -5.589 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.577 -6.147 3.188 1.00 0.00 H new ATOM 38 N TRP A 3 0.079 -3.171 -2.461 1.00 0.00 N ATOM 39 CA TRP A 3 -0.994 -3.561 -3.413 1.00 0.00 C ATOM 40 C TRP A 3 -2.016 -2.429 -3.768 1.00 0.00 C ATOM 41 O TRP A 3 -3.179 -2.727 -4.051 1.00 0.00 O ATOM 42 CB TRP A 3 -1.668 -4.897 -2.964 1.00 0.00 C ATOM 43 CG TRP A 3 -1.937 -5.176 -1.474 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.332 -6.221 -0.761 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.744 -4.531 -0.559 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.783 -6.295 0.568 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.661 -5.233 0.670 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.534 -3.367 -0.659 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.408 -4.798 1.788 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.282 -2.969 0.445 1.00 0.00 C ATOM 51 CH2 TRP A 3 -4.216 -3.667 1.657 1.00 0.00 C ATOM 0 H TRP A 3 -0.187 -2.409 -1.837 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.500 -3.738 -4.368 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.625 -4.964 -3.481 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.047 -5.711 -3.336 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.601 -6.894 -1.186 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.524 -6.971 1.286 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.558 -2.795 -1.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.355 -5.330 2.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.926 -2.105 0.365 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.797 -3.326 2.501 1.00 0.00 H new ATOM 62 N GLN A 4 -1.621 -1.143 -3.858 1.00 0.00 N ATOM 63 CA GLN A 4 -2.589 -0.007 -4.018 1.00 0.00 C ATOM 64 C GLN A 4 -3.530 0.007 -5.279 1.00 0.00 C ATOM 65 O GLN A 4 -4.583 0.647 -5.249 1.00 0.00 O ATOM 66 CB GLN A 4 -1.847 1.337 -3.738 1.00 0.00 C ATOM 67 CG GLN A 4 -1.007 2.029 -4.845 1.00 0.00 C ATOM 68 CD GLN A 4 0.097 1.195 -5.498 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.203 1.038 -4.995 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.218 0.619 -6.629 1.00 0.00 N ATOM 0 H GLN A 4 -0.644 -0.852 -3.824 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.356 -0.173 -3.261 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.599 2.055 -3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.181 1.165 -2.892 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.687 2.364 -5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.550 2.921 -4.417 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.144 0.761 -7.033 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.462 0.028 -7.107 1.00 0.00 H new ATOM 79 N ARG A 5 -3.180 -0.727 -6.352 1.00 0.00 N ATOM 80 CA ARG A 5 -4.134 -1.119 -7.429 1.00 0.00 C ATOM 81 C ARG A 5 -4.237 -2.674 -7.700 1.00 0.00 C ATOM 82 O ARG A 5 -4.570 -3.065 -8.822 1.00 0.00 O ATOM 83 CB ARG A 5 -3.722 -0.290 -8.685 1.00 0.00 C ATOM 84 CG ARG A 5 -4.149 1.206 -8.665 1.00 0.00 C ATOM 85 CD ARG A 5 -4.385 1.845 -10.048 1.00 0.00 C ATOM 86 NE ARG A 5 -3.131 1.919 -10.848 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.062 2.263 -12.136 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.101 2.632 -12.846 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.901 2.232 -12.723 1.00 0.00 N ATOM 0 H ARG A 5 -2.231 -1.069 -6.505 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.154 -0.889 -7.120 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.639 -0.340 -8.793 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.153 -0.762 -9.568 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.065 1.297 -8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.381 1.779 -8.145 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.130 1.265 -10.593 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.793 2.847 -9.920 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.257 1.689 -10.375 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.026 2.667 -12.417 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.985 2.884 -13.828 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.072 1.950 -12.200 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.820 2.490 -13.707 1.00 0.00 H new ATOM 103 N ASN A 6 -4.011 -3.576 -6.713 1.00 0.00 N ATOM 104 CA ASN A 6 -3.954 -5.054 -6.955 1.00 0.00 C ATOM 105 C ASN A 6 -4.596 -5.880 -5.783 1.00 0.00 C ATOM 106 O ASN A 6 -3.887 -6.525 -5.007 1.00 0.00 O ATOM 107 CB ASN A 6 -2.476 -5.481 -7.227 1.00 0.00 C ATOM 108 CG ASN A 6 -1.884 -5.079 -8.584 1.00 0.00 C ATOM 109 OD1 ASN A 6 -2.446 -5.329 -9.645 1.00 0.00 O ATOM 110 ND2 ASN A 6 -0.713 -4.489 -8.614 1.00 0.00 N ATOM 0 H ASN A 6 -3.864 -3.313 -5.738 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.554 -5.279 -7.837 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.849 -5.057 -6.443 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.412 -6.565 -7.135 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.287 -4.247 -9.508 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.229 -4.272 -7.743 1.00 0.00 H new ATOM 117 N ILE A 7 -5.941 -5.910 -5.681 1.00 0.00 N ATOM 118 CA ILE A 7 -6.676 -6.732 -4.644 1.00 0.00 C ATOM 119 C ILE A 7 -7.724 -7.721 -5.243 1.00 0.00 C ATOM 120 O ILE A 7 -7.875 -8.835 -4.740 1.00 0.00 O ATOM 121 CB ILE A 7 -7.310 -5.967 -3.411 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.231 -4.416 -3.395 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.843 -6.595 -2.067 1.00 0.00 C ATOM 124 CD1 ILE A 7 -5.883 -3.841 -2.949 1.00 0.00 C ATOM 0 H ILE A 7 -6.559 -5.380 -6.296 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.838 -7.293 -4.229 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.380 -6.126 -3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.454 -4.046 -4.396 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.009 -4.034 -2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.292 -6.052 -1.236 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.152 -7.640 -2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.757 -6.535 -1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.927 -2.752 -2.971 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.663 -4.175 -1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.099 -4.186 -3.623 1.00 0.00 H new ATOM 136 N ARG A 8 -8.481 -7.325 -6.278 1.00 0.00 N ATOM 137 CA ARG A 8 -9.405 -8.248 -6.997 1.00 0.00 C ATOM 138 C ARG A 8 -8.653 -9.252 -7.937 1.00 0.00 C ATOM 139 O ARG A 8 -9.002 -10.434 -7.957 1.00 0.00 O ATOM 140 CB ARG A 8 -10.484 -7.428 -7.753 1.00 0.00 C ATOM 141 CG ARG A 8 -11.321 -6.397 -6.945 1.00 0.00 C ATOM 142 CD ARG A 8 -12.442 -6.993 -6.072 1.00 0.00 C ATOM 143 NE ARG A 8 -13.170 -5.873 -5.409 1.00 0.00 N ATOM 144 CZ ARG A 8 -14.339 -5.964 -4.775 1.00 0.00 C ATOM 145 NH1 ARG A 8 -15.009 -7.080 -4.645 1.00 0.00 N ATOM 146 NH2 ARG A 8 -14.844 -4.881 -4.256 1.00 0.00 N ATOM 0 H ARG A 8 -8.479 -6.373 -6.644 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.902 -8.871 -6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.989 -6.893 -8.564 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.177 -8.133 -8.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.646 -5.831 -6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.766 -5.689 -7.644 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.127 -7.581 -6.684 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.023 -7.667 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.733 -4.952 -5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.641 -7.945 -5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.900 -7.085 -4.148 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.346 -3.995 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.737 -4.919 -3.765 1.00 0.00 H new ATOM 160 N LYS A 9 -7.602 -8.805 -8.665 1.00 0.00 N ATOM 161 CA LYS A 9 -6.624 -9.717 -9.319 1.00 0.00 C ATOM 162 C LYS A 9 -5.733 -10.594 -8.366 1.00 0.00 C ATOM 163 O LYS A 9 -5.517 -11.772 -8.657 1.00 0.00 O ATOM 164 CB LYS A 9 -5.814 -8.923 -10.387 1.00 0.00 C ATOM 165 CG LYS A 9 -4.673 -7.972 -9.904 1.00 0.00 C ATOM 166 CD LYS A 9 -3.274 -8.355 -10.442 1.00 0.00 C ATOM 167 CE LYS A 9 -3.042 -7.915 -11.901 1.00 0.00 C ATOM 168 NZ LYS A 9 -1.711 -8.390 -12.368 1.00 0.00 N ATOM 0 H LYS A 9 -7.407 -7.815 -8.816 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.213 -10.490 -9.812 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.374 -9.646 -11.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.521 -8.326 -10.963 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.905 -6.953 -10.215 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.647 -7.975 -8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.512 -7.903 -9.808 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.148 -9.435 -10.371 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.827 -8.319 -12.541 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.097 -6.829 -11.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.561 -8.090 -13.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.967 -7.985 -11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.674 -9.428 -12.313 1.00 0.00 H new ATOM 182 N VAL A 10 -5.244 -10.046 -7.233 1.00 0.00 N ATOM 183 CA VAL A 10 -4.554 -10.839 -6.166 1.00 0.00 C ATOM 184 C VAL A 10 -5.638 -11.220 -5.099 1.00 0.00 C ATOM 185 O VAL A 10 -5.711 -10.623 -4.019 1.00 0.00 O ATOM 186 CB VAL A 10 -3.320 -10.032 -5.611 1.00 0.00 C ATOM 187 CG1 VAL A 10 -2.561 -10.769 -4.482 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.257 -9.694 -6.687 1.00 0.00 C ATOM 0 H VAL A 10 -5.310 -9.050 -7.023 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.125 -11.769 -6.539 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.785 -9.120 -5.236 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.724 -10.157 -4.147 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.237 -10.948 -3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.187 -11.722 -4.857 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.439 -9.138 -6.228 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.871 -10.617 -7.120 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.712 -9.089 -7.471 1.00 0.00 H new ATOM 198 N ARG A 11 -6.527 -12.183 -5.428 1.00 0.00 N ATOM 199 CA ARG A 11 -7.800 -12.361 -4.676 1.00 0.00 C ATOM 200 C ARG A 11 -7.611 -13.209 -3.384 1.00 0.00 C ATOM 201 O ARG A 11 -7.519 -14.435 -3.388 1.00 0.00 O ATOM 202 CB ARG A 11 -8.893 -12.978 -5.590 1.00 0.00 C ATOM 203 CG ARG A 11 -10.331 -12.598 -5.154 1.00 0.00 C ATOM 204 CD ARG A 11 -11.426 -13.509 -5.735 1.00 0.00 C ATOM 205 NE ARG A 11 -12.753 -12.961 -5.331 1.00 0.00 N ATOM 206 CZ ARG A 11 -13.890 -13.649 -5.238 1.00 0.00 C ATOM 207 NH1 ARG A 11 -13.991 -14.929 -5.494 1.00 0.00 N ATOM 208 NH2 ARG A 11 -14.964 -13.012 -4.868 1.00 0.00 N ATOM 0 H ARG A 11 -6.395 -12.842 -6.196 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.128 -11.371 -4.358 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.731 -12.647 -6.616 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.793 -14.063 -5.586 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.389 -12.627 -4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.531 -11.570 -5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.348 -13.552 -6.821 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.308 -14.528 -5.366 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.794 -11.967 -5.105 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.168 -15.458 -5.784 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.892 -15.398 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.919 -12.015 -4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.850 -13.510 -4.787 1.00 0.00 H new HETATM 222 N NH2 A 12 -7.570 -12.603 -2.225 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.645 -0.678 -1.117 1.00 0.00 O HETATM 227 C1 DAO A 13 -0.340 0.191 -0.305 1.00 0.00 C HETATM 228 C2 DAO A 13 -1.292 0.612 0.826 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.935 -0.566 1.589 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.972 -1.435 2.423 1.00 0.00 C HETATM 231 C5 DAO A 13 -0.946 -1.148 3.936 1.00 0.00 C HETATM 232 C6 DAO A 13 0.144 -1.996 4.626 1.00 0.00 C HETATM 233 C7 DAO A 13 0.125 -2.002 6.167 1.00 0.00 C HETATM 234 C8 DAO A 13 -0.987 -2.888 6.779 1.00 0.00 C HETATM 235 C9 DAO A 13 -0.703 -3.361 8.220 1.00 0.00 C HETATM 236 C10 DAO A 13 -0.853 -2.277 9.307 1.00 0.00 C HETATM 237 C11 DAO A 13 -0.450 -2.805 10.697 1.00 0.00 C HETATM 238 C12 DAO A 13 -0.716 -1.786 11.812 1.00 0.00 C HETATM 0 H123 DAO A 13 -0.144 -0.878 11.619 1.00 0.00 H new HETATM 0 H122 DAO A 13 -1.779 -1.546 11.840 1.00 0.00 H new HETATM 0 H121 DAO A 13 -0.414 -2.208 12.770 1.00 0.00 H new HETATM 0 H112 DAO A 13 -1.001 -3.722 10.908 1.00 0.00 H new HETATM 0 H111 DAO A 13 0.609 -3.064 10.691 1.00 0.00 H new HETATM 0 H102 DAO A 13 -0.234 -1.417 9.051 1.00 0.00 H new HETATM 0 H101 DAO A 13 -1.886 -1.930 9.335 1.00 0.00 H new HETATM 0 H92 DAO A 13 -1.377 -4.185 8.455 1.00 0.00 H new HETATM 0 H91 DAO A 13 0.311 -3.758 8.262 1.00 0.00 H new HETATM 0 H82 DAO A 13 -1.924 -2.332 6.770 1.00 0.00 H new HETATM 0 H81 DAO A 13 -1.129 -3.762 6.144 1.00 0.00 H new HETATM 0 H72 DAO A 13 1.093 -2.348 6.531 1.00 0.00 H new HETATM 0 H71 DAO A 13 -0.002 -0.980 6.523 1.00 0.00 H new HETATM 0 H62 DAO A 13 0.050 -3.025 4.278 1.00 0.00 H new HETATM 0 H61 DAO A 13 1.119 -1.636 4.296 1.00 0.00 H new HETATM 0 H52 DAO A 13 -0.755 -0.089 4.108 1.00 0.00 H new HETATM 0 H51 DAO A 13 -1.920 -1.371 4.372 1.00 0.00 H new HETATM 0 H42 DAO A 13 -1.238 -2.482 2.276 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.037 -1.304 2.031 1.00 0.00 H new HETATM 0 H32 DAO A 13 -2.702 -0.168 2.253 1.00 0.00 H new HETATM 0 H31 DAO A 13 -2.440 -1.208 0.868 1.00 0.00 H new HETATM 0 H22 DAO A 13 -0.743 1.232 1.535 1.00 0.00 H new HETATM 0 H21 DAO A 13 -2.084 1.233 0.406 1.00 0.00 H new