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= -18.8! (180deg=-20.2!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc=-0.00814 X(o=-0.0081,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.642 -1.038 -0.574 1.00 0.00 N ATOM 2 CA PHE A 1 4.451 -0.399 -1.659 1.00 0.00 C ATOM 3 C PHE A 1 3.663 -0.363 -2.999 1.00 0.00 C ATOM 4 O PHE A 1 3.388 0.709 -3.541 1.00 0.00 O ATOM 5 CB PHE A 1 5.866 -1.050 -1.812 1.00 0.00 C ATOM 6 CG PHE A 1 6.621 -1.424 -0.524 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.060 -0.437 0.363 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.762 -2.773 -0.179 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.623 -0.795 1.585 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.329 -3.129 1.040 1.00 0.00 C ATOM 11 CZ PHE A 1 7.759 -2.141 1.923 1.00 0.00 C ATOM 0 H1 PHE A 1 4.032 -0.771 0.353 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.655 -0.716 -0.641 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.676 -2.072 -0.679 1.00 0.00 H new ATOM 0 HA PHE A 1 4.632 0.634 -1.363 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.757 -1.953 -2.412 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.492 -0.363 -2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.962 0.606 0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.429 -3.541 -0.862 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.955 -0.030 2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.436 -4.171 1.302 1.00 0.00 H new ATOM 0 HZ PHE A 1 8.198 -2.418 2.870 1.00 0.00 H new ATOM 21 N GLN A 2 3.301 -1.548 -3.519 1.00 0.00 N ATOM 22 CA GLN A 2 2.326 -1.686 -4.643 1.00 0.00 C ATOM 23 C GLN A 2 0.843 -1.471 -4.198 1.00 0.00 C ATOM 24 O GLN A 2 0.148 -0.612 -4.745 1.00 0.00 O ATOM 25 CB GLN A 2 2.529 -3.072 -5.326 1.00 0.00 C ATOM 26 CG GLN A 2 3.799 -3.230 -6.197 1.00 0.00 C ATOM 27 CD GLN A 2 3.716 -2.557 -7.574 1.00 0.00 C ATOM 28 OE1 GLN A 2 3.001 -2.998 -8.466 1.00 0.00 O ATOM 29 NE2 GLN A 2 4.432 -1.484 -7.806 1.00 0.00 N ATOM 0 H GLN A 2 3.667 -2.439 -3.183 1.00 0.00 H new ATOM 0 HA GLN A 2 2.526 -0.893 -5.363 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.550 -3.836 -4.549 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.659 -3.276 -5.950 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.649 -2.816 -5.655 1.00 0.00 H new ATOM 0 HG3 GLN A 2 3.998 -4.292 -6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.033 -1.104 -7.075 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.389 -1.029 -8.718 1.00 0.00 H new ATOM 38 N TRP A 3 0.370 -2.261 -3.221 1.00 0.00 N ATOM 39 CA TRP A 3 -0.980 -2.117 -2.626 1.00 0.00 C ATOM 40 C TRP A 3 -1.030 -1.220 -1.345 1.00 0.00 C ATOM 41 O TRP A 3 -0.012 -0.775 -0.808 1.00 0.00 O ATOM 42 CB TRP A 3 -1.530 -3.560 -2.422 1.00 0.00 C ATOM 43 CG TRP A 3 -1.199 -4.395 -1.157 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.157 -5.277 -0.625 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.134 -4.432 -0.246 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.758 -5.840 0.587 1.00 0.00 N ATOM 47 CE2 TRP A 3 -0.507 -5.309 0.809 1.00 0.00 C ATOM 48 CE3 TRP A 3 1.102 -3.731 -0.170 1.00 0.00 C ATOM 49 CZ2 TRP A 3 0.328 -5.472 1.937 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.910 -3.918 0.953 1.00 0.00 C ATOM 51 CH2 TRP A 3 1.530 -4.773 1.989 1.00 0.00 C ATOM 0 H TRP A 3 0.912 -3.024 -2.815 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.629 -1.561 -3.303 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.616 -3.493 -2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.201 -4.146 -3.280 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.100 -5.495 -1.104 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.274 -6.495 1.174 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.409 -3.068 -0.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.038 -6.128 2.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.849 -3.390 1.022 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.179 -4.894 2.844 1.00 0.00 H new ATOM 62 N GLN A 4 -2.244 -1.033 -0.812 1.00 0.00 N ATOM 63 CA GLN A 4 -2.442 -0.618 0.607 1.00 0.00 C ATOM 64 C GLN A 4 -3.634 -1.350 1.308 1.00 0.00 C ATOM 65 O GLN A 4 -3.431 -1.990 2.343 1.00 0.00 O ATOM 66 CB GLN A 4 -2.378 0.923 0.759 1.00 0.00 C ATOM 67 CG GLN A 4 -3.542 1.756 0.147 1.00 0.00 C ATOM 68 CD GLN A 4 -4.166 2.788 1.089 1.00 0.00 C ATOM 69 OE1 GLN A 4 -4.168 3.988 0.851 1.00 0.00 O ATOM 70 NE2 GLN A 4 -4.705 2.342 2.201 1.00 0.00 N ATOM 0 H GLN A 4 -3.112 -1.159 -1.332 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.594 -0.976 1.191 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.323 1.154 1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.446 1.267 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.172 2.272 -0.739 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.322 1.072 -0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.705 1.342 2.402 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.123 2.996 2.863 1.00 0.00 H new ATOM 79 N ARG A 5 -4.864 -1.273 0.764 1.00 0.00 N ATOM 80 CA ARG A 5 -6.077 -1.877 1.387 1.00 0.00 C ATOM 81 C ARG A 5 -6.639 -3.099 0.586 1.00 0.00 C ATOM 82 O ARG A 5 -7.780 -3.114 0.117 1.00 0.00 O ATOM 83 CB ARG A 5 -7.076 -0.708 1.606 1.00 0.00 C ATOM 84 CG ARG A 5 -8.362 -1.088 2.384 1.00 0.00 C ATOM 85 CD ARG A 5 -9.188 0.118 2.869 1.00 0.00 C ATOM 86 NE ARG A 5 -8.520 0.727 4.051 1.00 0.00 N ATOM 87 CZ ARG A 5 -9.019 1.711 4.800 1.00 0.00 C ATOM 88 NH1 ARG A 5 -10.134 2.340 4.520 1.00 0.00 N ATOM 89 NH2 ARG A 5 -8.364 2.067 5.867 1.00 0.00 N ATOM 0 H ARG A 5 -5.053 -0.794 -0.116 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.847 -2.337 2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.566 0.091 2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.362 -0.306 0.634 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.989 -1.710 1.745 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.085 -1.695 3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.282 0.854 2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.197 -0.199 3.131 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.604 0.361 4.310 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.670 2.084 3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.466 3.086 5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.493 1.596 6.111 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.722 2.817 6.459 1.00 0.00 H new ATOM 103 N ASN A 6 -5.842 -4.172 0.520 1.00 0.00 N ATOM 104 CA ASN A 6 -6.341 -5.546 0.224 1.00 0.00 C ATOM 105 C ASN A 6 -5.341 -6.598 0.807 1.00 0.00 C ATOM 106 O ASN A 6 -4.707 -7.349 0.062 1.00 0.00 O ATOM 107 CB ASN A 6 -6.625 -5.711 -1.302 1.00 0.00 C ATOM 108 CG ASN A 6 -7.439 -6.959 -1.673 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.142 -7.563 -0.868 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.389 -7.375 -2.914 1.00 0.00 N ATOM 0 H ASN A 6 -4.834 -4.127 0.668 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.298 -5.719 0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.158 -4.828 -1.656 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.674 -5.743 -1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.930 -8.191 -3.201 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.809 -6.883 -3.594 1.00 0.00 H new ATOM 117 N ILE A 7 -5.173 -6.642 2.147 1.00 0.00 N ATOM 118 CA ILE A 7 -4.105 -7.464 2.793 1.00 0.00 C ATOM 119 C ILE A 7 -4.649 -8.908 3.068 1.00 0.00 C ATOM 120 O ILE A 7 -4.231 -9.850 2.394 1.00 0.00 O ATOM 121 CB ILE A 7 -3.419 -6.737 4.020 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.125 -5.210 3.811 1.00 0.00 C ATOM 123 CG2 ILE A 7 -2.153 -7.531 4.428 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.142 -4.486 4.751 1.00 0.00 C ATOM 0 H ILE A 7 -5.755 -6.124 2.806 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.269 -7.581 2.103 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.142 -6.739 4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.754 -5.086 2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.078 -4.684 3.869 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.672 -7.039 5.273 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.435 -8.545 4.711 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.460 -7.568 3.587 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.062 -3.439 4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.506 -4.549 5.776 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.161 -4.957 4.685 1.00 0.00 H new ATOM 136 N ARG A 8 -5.580 -9.073 4.034 1.00 0.00 N ATOM 137 CA ARG A 8 -6.473 -10.275 4.146 1.00 0.00 C ATOM 138 C ARG A 8 -5.791 -11.692 4.117 1.00 0.00 C ATOM 139 O ARG A 8 -6.174 -12.575 3.345 1.00 0.00 O ATOM 140 CB ARG A 8 -7.694 -10.140 3.174 1.00 0.00 C ATOM 141 CG ARG A 8 -8.476 -8.795 3.116 1.00 0.00 C ATOM 142 CD ARG A 8 -9.075 -8.281 4.447 1.00 0.00 C ATOM 143 NE ARG A 8 -10.389 -8.905 4.771 1.00 0.00 N ATOM 144 CZ ARG A 8 -11.588 -8.425 4.426 1.00 0.00 C ATOM 145 NH1 ARG A 8 -11.757 -7.375 3.659 1.00 0.00 N ATOM 146 NH2 ARG A 8 -12.650 -9.034 4.869 1.00 0.00 N ATOM 0 H ARG A 8 -5.743 -8.381 4.766 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.832 -10.254 5.175 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.336 -10.355 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.407 -10.923 3.433 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.806 -8.029 2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.288 -8.904 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.374 -8.482 5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.196 -7.199 4.391 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.372 -9.775 5.303 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.947 -6.877 3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.699 -7.056 3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.555 -9.857 5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.577 -8.688 4.621 1.00 0.00 H new ATOM 160 N LYS A 9 -4.787 -11.905 4.987 1.00 0.00 N ATOM 161 CA LYS A 9 -3.982 -13.164 5.002 1.00 0.00 C ATOM 162 C LYS A 9 -4.722 -14.376 5.679 1.00 0.00 C ATOM 163 O LYS A 9 -5.855 -14.256 6.158 1.00 0.00 O ATOM 164 CB LYS A 9 -2.600 -12.829 5.652 1.00 0.00 C ATOM 165 CG LYS A 9 -1.696 -11.841 4.868 1.00 0.00 C ATOM 166 CD LYS A 9 -0.240 -11.723 5.377 1.00 0.00 C ATOM 167 CE LYS A 9 -0.081 -11.129 6.793 1.00 0.00 C ATOM 168 NZ LYS A 9 1.364 -10.938 7.099 1.00 0.00 N ATOM 0 H LYS A 9 -4.505 -11.227 5.695 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.829 -13.514 3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.779 -12.416 6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.051 -13.761 5.789 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.673 -12.148 3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.155 -10.853 4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.213 -12.714 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.323 -11.106 4.677 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.605 -10.176 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.534 -11.793 7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.467 -10.538 8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.853 -11.855 7.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.783 -10.288 6.404 1.00 0.00 H new ATOM 182 N VAL A 10 -4.062 -15.550 5.740 1.00 0.00 N ATOM 183 CA VAL A 10 -4.609 -16.793 6.389 1.00 0.00 C ATOM 184 C VAL A 10 -5.207 -16.647 7.836 1.00 0.00 C ATOM 185 O VAL A 10 -6.321 -17.114 8.078 1.00 0.00 O ATOM 186 CB VAL A 10 -3.596 -17.990 6.276 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.398 -18.480 4.823 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.205 -17.772 6.922 1.00 0.00 C ATOM 0 H VAL A 10 -3.131 -15.679 5.344 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.498 -17.016 5.798 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.096 -18.757 6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.688 -19.307 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.353 -18.816 4.419 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.013 -17.663 4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.594 -18.664 6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.715 -16.919 6.452 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.325 -17.580 7.988 1.00 0.00 H new ATOM 198 N ARG A 11 -4.507 -15.961 8.764 1.00 0.00 N ATOM 199 CA ARG A 11 -5.105 -15.416 10.028 1.00 0.00 C ATOM 200 C ARG A 11 -5.646 -16.486 11.038 1.00 0.00 C ATOM 201 O ARG A 11 -6.829 -16.565 11.363 1.00 0.00 O ATOM 202 CB ARG A 11 -6.114 -14.266 9.724 1.00 0.00 C ATOM 203 CG ARG A 11 -5.476 -12.963 9.176 1.00 0.00 C ATOM 204 CD ARG A 11 -6.491 -11.962 8.594 1.00 0.00 C ATOM 205 NE ARG A 11 -7.340 -11.324 9.642 1.00 0.00 N ATOM 206 CZ ARG A 11 -7.070 -10.182 10.280 1.00 0.00 C ATOM 207 NH1 ARG A 11 -5.988 -9.473 10.073 1.00 0.00 N ATOM 208 NH2 ARG A 11 -7.925 -9.748 11.160 1.00 0.00 N ATOM 0 H ARG A 11 -3.511 -15.763 8.670 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.271 -14.983 10.580 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.846 -14.627 9.001 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.659 -14.030 10.638 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.922 -12.477 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.753 -13.223 8.402 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.956 -11.187 8.045 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.131 -12.476 7.877 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.205 -11.803 9.894 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.296 -9.786 9.393 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.838 -8.608 10.592 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.776 -10.277 11.348 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.744 -8.879 11.662 1.00 0.00 H new HETATM 222 N NH2 A 12 -4.809 -17.328 11.613 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 2.778 1.440 0.262 1.00 0.00 O HETATM 227 C1 DAO A 13 2.798 0.236 0.514 1.00 0.00 C HETATM 228 C2 DAO A 13 2.128 -0.369 1.747 1.00 0.00 C HETATM 229 C3 DAO A 13 1.905 0.555 2.964 1.00 0.00 C HETATM 230 C4 DAO A 13 3.182 0.741 3.803 1.00 0.00 C HETATM 231 C5 DAO A 13 2.954 1.653 5.022 1.00 0.00 C HETATM 232 C6 DAO A 13 4.192 1.753 5.938 1.00 0.00 C HETATM 233 C7 DAO A 13 3.996 2.721 7.125 1.00 0.00 C HETATM 234 C8 DAO A 13 4.061 4.224 6.750 1.00 0.00 C HETATM 235 C9 DAO A 13 2.904 5.089 7.295 1.00 0.00 C HETATM 236 C10 DAO A 13 1.562 4.846 6.574 1.00 0.00 C HETATM 237 C11 DAO A 13 0.440 5.775 7.069 1.00 0.00 C HETATM 238 C12 DAO A 13 -0.885 5.510 6.342 1.00 0.00 C HETATM 0 H123 DAO A 13 -0.753 5.675 5.273 1.00 0.00 H new HETATM 0 H122 DAO A 13 -1.195 4.479 6.514 1.00 0.00 H new HETATM 0 H121 DAO A 13 -1.650 6.187 6.722 1.00 0.00 H new HETATM 0 H112 DAO A 13 0.300 5.636 8.141 1.00 0.00 H new HETATM 0 H111 DAO A 13 0.735 6.813 6.918 1.00 0.00 H new HETATM 0 H102 DAO A 13 1.700 4.990 5.502 1.00 0.00 H new HETATM 0 H101 DAO A 13 1.259 3.809 6.720 1.00 0.00 H new HETATM 0 H92 DAO A 13 2.778 4.885 8.358 1.00 0.00 H new HETATM 0 H91 DAO A 13 3.172 6.141 7.202 1.00 0.00 H new HETATM 0 H82 DAO A 13 5.003 4.633 7.116 1.00 0.00 H new HETATM 0 H81 DAO A 13 4.077 4.310 5.664 1.00 0.00 H new HETATM 0 H72 DAO A 13 3.030 2.517 7.588 1.00 0.00 H new HETATM 0 H71 DAO A 13 4.759 2.514 7.875 1.00 0.00 H new HETATM 0 H62 DAO A 13 4.432 0.762 6.322 1.00 0.00 H new HETATM 0 H61 DAO A 13 5.047 2.082 5.347 1.00 0.00 H new HETATM 0 H52 DAO A 13 2.682 2.651 4.677 1.00 0.00 H new HETATM 0 H51 DAO A 13 2.111 1.275 5.600 1.00 0.00 H new HETATM 0 H42 DAO A 13 3.536 -0.233 4.142 1.00 0.00 H new HETATM 0 H41 DAO A 13 3.967 1.165 3.177 1.00 0.00 H new HETATM 0 H32 DAO A 13 1.556 1.528 2.618 1.00 0.00 H new HETATM 0 H31 DAO A 13 1.118 0.139 3.593 1.00 0.00 H new HETATM 0 H22 DAO A 13 1.159 -0.764 1.443 1.00 0.00 H new HETATM 0 H21 DAO A 13 2.730 -1.217 2.074 1.00 0.00 H new