USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, 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 Set 1.1: A 6 ASN : amide:sc= 0.199 K(o=0.41,f=-0.77) USER MOD Set 1.2: A 9 LYS NZ :NH3+ -148:sc= 0.208 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -144:sc= -21.4! (180deg=-24.7!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -1.38! C(o=-1.4!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.213 1.234 0.812 1.00 0.00 N ATOM 2 CA PHE A 1 2.247 1.872 -0.064 1.00 0.00 C ATOM 3 C PHE A 1 2.560 0.939 -1.274 1.00 0.00 C ATOM 4 O PHE A 1 2.318 1.299 -2.426 1.00 0.00 O ATOM 5 CB PHE A 1 3.527 2.286 0.740 1.00 0.00 C ATOM 6 CG PHE A 1 3.312 2.908 2.132 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.806 4.205 2.267 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.496 2.119 3.273 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.479 4.699 3.527 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.169 2.615 4.530 1.00 0.00 C ATOM 11 CZ PHE A 1 2.659 3.906 4.658 1.00 0.00 C ATOM 0 H1 PHE A 1 0.584 1.967 1.197 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.655 0.557 0.254 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.681 0.734 1.594 1.00 0.00 H new ATOM 0 HA PHE A 1 1.845 2.805 -0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.153 1.401 0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.091 2.997 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.669 4.824 1.393 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.894 1.120 3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.085 5.699 3.628 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.310 2.000 5.407 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.403 4.291 5.634 1.00 0.00 H new ATOM 21 N GLN A 2 3.073 -0.273 -0.992 1.00 0.00 N ATOM 22 CA GLN A 2 3.181 -1.379 -1.983 1.00 0.00 C ATOM 23 C GLN A 2 1.828 -2.057 -2.396 1.00 0.00 C ATOM 24 O GLN A 2 1.638 -2.359 -3.577 1.00 0.00 O ATOM 25 CB GLN A 2 4.226 -2.364 -1.383 1.00 0.00 C ATOM 26 CG GLN A 2 4.575 -3.609 -2.240 1.00 0.00 C ATOM 27 CD GLN A 2 3.981 -4.933 -1.742 1.00 0.00 C ATOM 28 OE1 GLN A 2 4.512 -5.584 -0.850 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.881 -5.386 -2.292 1.00 0.00 N ATOM 0 H GLN A 2 3.428 -0.522 -0.069 1.00 0.00 H new ATOM 0 HA GLN A 2 3.503 -0.985 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 2 5.146 -1.811 -1.193 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.856 -2.708 -0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.231 -3.436 -3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.660 -3.709 -2.282 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.427 -4.856 -3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.479 -6.269 -1.976 1.00 0.00 H new ATOM 38 N TRP A 3 0.931 -2.350 -1.439 1.00 0.00 N ATOM 39 CA TRP A 3 -0.386 -2.986 -1.712 1.00 0.00 C ATOM 40 C TRP A 3 -1.554 -1.970 -1.971 1.00 0.00 C ATOM 41 O TRP A 3 -1.447 -0.764 -1.739 1.00 0.00 O ATOM 42 CB TRP A 3 -0.662 -4.018 -0.574 1.00 0.00 C ATOM 43 CG TRP A 3 -1.310 -3.495 0.724 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.686 -3.617 0.968 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.816 -2.749 1.783 1.00 0.00 C ATOM 46 NE1 TRP A 3 -3.093 -2.907 2.104 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.913 -2.407 2.615 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.493 -2.323 2.122 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.708 -1.656 3.793 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.674 -1.608 3.309 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.409 -1.280 4.132 1.00 0.00 C ATOM 0 H TRP A 3 1.091 -2.156 -0.451 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.340 -3.513 -2.665 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.305 -4.800 -0.979 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.285 -4.488 -0.310 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.357 -4.194 0.349 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.038 -2.788 2.468 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.331 -2.546 1.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.542 -1.378 4.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.669 -1.303 3.597 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.236 -0.727 5.044 1.00 0.00 H new ATOM 62 N GLN A 4 -2.706 -2.513 -2.397 1.00 0.00 N ATOM 63 CA GLN A 4 -3.981 -1.749 -2.532 1.00 0.00 C ATOM 64 C GLN A 4 -4.869 -1.791 -1.235 1.00 0.00 C ATOM 65 O GLN A 4 -4.562 -1.077 -0.278 1.00 0.00 O ATOM 66 CB GLN A 4 -4.632 -2.042 -3.923 1.00 0.00 C ATOM 67 CG GLN A 4 -4.691 -3.497 -4.474 1.00 0.00 C ATOM 68 CD GLN A 4 -5.541 -4.483 -3.676 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.764 -4.497 -3.726 1.00 0.00 O ATOM 70 NE2 GLN A 4 -4.929 -5.233 -2.797 1.00 0.00 N ATOM 0 H GLN A 4 -2.791 -3.495 -2.661 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.794 -0.676 -2.570 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.656 -1.670 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.102 -1.439 -4.660 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.073 -3.462 -5.494 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.674 -3.885 -4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.910 -5.230 -2.745 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.470 -5.821 -2.163 1.00 0.00 H new ATOM 79 N ARG A 5 -5.954 -2.589 -1.172 1.00 0.00 N ATOM 80 CA ARG A 5 -6.822 -2.713 0.038 1.00 0.00 C ATOM 81 C ARG A 5 -7.082 -4.209 0.446 1.00 0.00 C ATOM 82 O ARG A 5 -8.204 -4.727 0.411 1.00 0.00 O ATOM 83 CB ARG A 5 -8.094 -1.859 -0.203 1.00 0.00 C ATOM 84 CG ARG A 5 -8.909 -1.579 1.092 1.00 0.00 C ATOM 85 CD ARG A 5 -10.417 -1.889 1.008 1.00 0.00 C ATOM 86 NE ARG A 5 -10.560 -3.362 0.883 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.700 -4.042 0.829 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.881 -3.493 0.966 1.00 0.00 N ATOM 89 NH2 ARG A 5 -11.629 -5.325 0.630 1.00 0.00 N ATOM 0 H ARG A 5 -6.261 -3.169 -1.953 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.317 -2.316 0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.804 -0.909 -0.653 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.734 -2.370 -0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.480 -2.166 1.904 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.786 -0.529 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.934 -1.527 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.865 -1.386 0.152 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.698 -3.905 0.834 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.961 -2.489 1.124 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.721 -4.070 0.915 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.720 -5.775 0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.482 -5.882 0.582 1.00 0.00 H new ATOM 103 N ASN A 6 -6.007 -4.881 0.883 1.00 0.00 N ATOM 104 CA ASN A 6 -6.013 -6.289 1.379 1.00 0.00 C ATOM 105 C ASN A 6 -4.606 -6.562 2.005 1.00 0.00 C ATOM 106 O ASN A 6 -3.657 -6.851 1.269 1.00 0.00 O ATOM 107 CB ASN A 6 -6.365 -7.286 0.227 1.00 0.00 C ATOM 108 CG ASN A 6 -6.543 -8.766 0.589 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.839 -9.642 0.099 1.00 0.00 O ATOM 110 ND2 ASN A 6 -7.510 -9.114 1.405 1.00 0.00 N ATOM 0 H ASN A 6 -5.078 -4.460 0.907 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.782 -6.438 2.137 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.287 -6.943 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.580 -7.218 -0.526 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.665 -10.099 1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.107 -8.400 1.823 1.00 0.00 H new ATOM 117 N ILE A 7 -4.446 -6.443 3.342 1.00 0.00 N ATOM 118 CA ILE A 7 -3.103 -6.578 4.004 1.00 0.00 C ATOM 119 C ILE A 7 -2.809 -8.079 4.378 1.00 0.00 C ATOM 120 O ILE A 7 -1.841 -8.685 3.919 1.00 0.00 O ATOM 121 CB ILE A 7 -2.867 -5.621 5.252 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.742 -4.334 5.351 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.354 -5.305 5.345 1.00 0.00 C ATOM 124 CD1 ILE A 7 -3.437 -3.334 6.483 1.00 0.00 C ATOM 0 H ILE A 7 -5.213 -6.256 3.988 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.385 -6.242 3.256 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.218 -6.181 6.119 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.659 -3.801 4.404 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.782 -4.645 5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.171 -4.649 6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.796 -6.232 5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.029 -4.811 4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.127 -2.493 6.421 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.554 -3.829 7.447 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.414 -2.972 6.383 1.00 0.00 H new ATOM 136 N ARG A 8 -3.660 -8.641 5.253 1.00 0.00 N ATOM 137 CA ARG A 8 -3.580 -10.034 5.767 1.00 0.00 C ATOM 138 C ARG A 8 -4.271 -11.079 4.836 1.00 0.00 C ATOM 139 O ARG A 8 -5.421 -10.902 4.414 1.00 0.00 O ATOM 140 CB ARG A 8 -4.178 -10.081 7.208 1.00 0.00 C ATOM 141 CG ARG A 8 -5.530 -9.332 7.472 1.00 0.00 C ATOM 142 CD ARG A 8 -5.543 -8.346 8.661 1.00 0.00 C ATOM 143 NE ARG A 8 -4.425 -7.362 8.560 1.00 0.00 N ATOM 144 CZ ARG A 8 -4.150 -6.405 9.447 1.00 0.00 C ATOM 145 NH1 ARG A 8 -4.969 -6.047 10.404 1.00 0.00 N ATOM 146 NH2 ARG A 8 -3.006 -5.789 9.358 1.00 0.00 N ATOM 0 H ARG A 8 -4.452 -8.127 5.640 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.528 -10.318 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.319 -11.128 7.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.433 -9.674 7.892 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.800 -8.784 6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.308 -10.077 7.637 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.495 -7.817 8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.460 -8.899 9.596 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.819 -7.427 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.874 -6.508 10.500 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.702 -5.307 11.053 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.346 -6.043 8.623 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.770 -5.053 10.023 1.00 0.00 H new ATOM 160 N LYS A 9 -3.581 -12.203 4.564 1.00 0.00 N ATOM 161 CA LYS A 9 -4.111 -13.279 3.676 1.00 0.00 C ATOM 162 C LYS A 9 -4.983 -14.318 4.441 1.00 0.00 C ATOM 163 O LYS A 9 -4.537 -15.401 4.826 1.00 0.00 O ATOM 164 CB LYS A 9 -2.938 -13.925 2.882 1.00 0.00 C ATOM 165 CG LYS A 9 -2.180 -13.033 1.859 1.00 0.00 C ATOM 166 CD LYS A 9 -2.746 -12.982 0.420 1.00 0.00 C ATOM 167 CE LYS A 9 -4.112 -12.283 0.290 1.00 0.00 C ATOM 168 NZ LYS A 9 -4.443 -12.012 -1.133 1.00 0.00 N ATOM 0 H LYS A 9 -2.654 -12.398 4.942 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.795 -12.828 2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.212 -14.300 3.603 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.331 -14.789 2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.154 -12.016 2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.148 -13.380 1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.028 -12.469 -0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.837 -14.001 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.887 -12.908 0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.099 -11.347 0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.006 -11.140 -1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.565 -11.899 -1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.991 -12.807 -1.520 1.00 0.00 H new ATOM 182 N VAL A 10 -6.258 -13.945 4.621 1.00 0.00 N ATOM 183 CA VAL A 10 -7.276 -14.777 5.327 1.00 0.00 C ATOM 184 C VAL A 10 -8.691 -14.671 4.647 1.00 0.00 C ATOM 185 O VAL A 10 -9.329 -15.702 4.424 1.00 0.00 O ATOM 186 CB VAL A 10 -7.173 -14.513 6.883 1.00 0.00 C ATOM 187 CG1 VAL A 10 -8.468 -14.104 7.608 1.00 0.00 C ATOM 188 CG2 VAL A 10 -6.569 -15.726 7.619 1.00 0.00 C ATOM 0 H VAL A 10 -6.626 -13.056 4.284 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.071 -15.842 5.221 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.521 -13.641 6.928 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.260 -13.954 8.667 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.849 -13.178 7.178 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.214 -14.891 7.493 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.512 -15.512 8.686 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.199 -16.601 7.457 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.568 -15.924 7.234 1.00 0.00 H new ATOM 198 N ARG A 11 -9.192 -13.458 4.314 1.00 0.00 N ATOM 199 CA ARG A 11 -10.470 -13.289 3.568 1.00 0.00 C ATOM 200 C ARG A 11 -10.283 -13.591 2.043 1.00 0.00 C ATOM 201 O ARG A 11 -9.609 -12.873 1.306 1.00 0.00 O ATOM 202 CB ARG A 11 -11.029 -11.850 3.772 1.00 0.00 C ATOM 203 CG ARG A 11 -11.525 -11.459 5.190 1.00 0.00 C ATOM 204 CD ARG A 11 -10.530 -10.615 6.014 1.00 0.00 C ATOM 205 NE ARG A 11 -11.203 -10.179 7.270 1.00 0.00 N ATOM 206 CZ ARG A 11 -10.851 -9.131 8.016 1.00 0.00 C ATOM 207 NH1 ARG A 11 -9.793 -8.395 7.780 1.00 0.00 N ATOM 208 NH2 ARG A 11 -11.600 -8.818 9.033 1.00 0.00 N ATOM 0 H ARG A 11 -8.732 -12.578 4.549 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.188 -14.006 3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.250 -11.144 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.858 -11.711 3.078 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.458 -10.903 5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.753 -12.370 5.744 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.639 -11.199 6.245 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.203 -9.748 5.440 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.001 -10.729 7.586 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.187 -8.612 6.989 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.576 -7.605 8.387 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.432 -9.369 9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.355 -8.021 9.621 1.00 0.00 H new HETATM 222 N NH2 A 12 -10.870 -14.646 1.512 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.719 2.462 -0.508 1.00 0.00 O HETATM 227 C1 DAO A 13 -0.427 1.659 0.377 1.00 0.00 C HETATM 228 C2 DAO A 13 -1.468 0.939 1.227 1.00 0.00 C HETATM 229 C3 DAO A 13 -2.757 1.695 1.588 1.00 0.00 C HETATM 230 C4 DAO A 13 -2.518 2.825 2.606 1.00 0.00 C HETATM 231 C5 DAO A 13 -3.820 3.518 3.052 1.00 0.00 C HETATM 232 C6 DAO A 13 -3.636 4.741 3.980 1.00 0.00 C HETATM 233 C7 DAO A 13 -3.161 4.443 5.423 1.00 0.00 C HETATM 234 C8 DAO A 13 -1.639 4.583 5.639 1.00 0.00 C HETATM 235 C9 DAO A 13 -1.114 4.099 7.010 1.00 0.00 C HETATM 236 C10 DAO A 13 -1.499 4.946 8.247 1.00 0.00 C HETATM 237 C11 DAO A 13 -2.795 4.502 8.955 1.00 0.00 C HETATM 238 C12 DAO A 13 -3.082 5.330 10.215 1.00 0.00 C HETATM 0 H123 DAO A 13 -2.257 5.219 10.919 1.00 0.00 H new HETATM 0 H122 DAO A 13 -3.188 6.380 9.944 1.00 0.00 H new HETATM 0 H121 DAO A 13 -4.004 4.980 10.678 1.00 0.00 H new HETATM 0 H112 DAO A 13 -3.633 4.593 8.264 1.00 0.00 H new HETATM 0 H111 DAO A 13 -2.717 3.449 9.225 1.00 0.00 H new HETATM 0 H102 DAO A 13 -0.679 4.910 8.964 1.00 0.00 H new HETATM 0 H101 DAO A 13 -1.608 5.986 7.939 1.00 0.00 H new HETATM 0 H92 DAO A 13 -1.472 3.082 7.171 1.00 0.00 H new HETATM 0 H91 DAO A 13 -0.026 4.049 6.958 1.00 0.00 H new HETATM 0 H82 DAO A 13 -1.126 4.025 4.856 1.00 0.00 H new HETATM 0 H81 DAO A 13 -1.367 5.631 5.515 1.00 0.00 H new HETATM 0 H72 DAO A 13 -3.676 5.117 6.108 1.00 0.00 H new HETATM 0 H71 DAO A 13 -3.461 3.429 5.688 1.00 0.00 H new HETATM 0 H62 DAO A 13 -2.918 5.417 3.516 1.00 0.00 H new HETATM 0 H61 DAO A 13 -4.585 5.274 4.036 1.00 0.00 H new HETATM 0 H52 DAO A 13 -4.365 3.836 2.163 1.00 0.00 H new HETATM 0 H51 DAO A 13 -4.445 2.786 3.564 1.00 0.00 H new HETATM 0 H42 DAO A 13 -2.012 2.417 3.481 1.00 0.00 H new HETATM 0 H41 DAO A 13 -1.850 3.566 2.168 1.00 0.00 H new HETATM 0 H32 DAO A 13 -3.193 2.115 0.681 1.00 0.00 H new HETATM 0 H31 DAO A 13 -3.484 0.992 1.996 1.00 0.00 H new HETATM 0 H22 DAO A 13 -1.752 0.026 0.704 1.00 0.00 H new HETATM 0 H21 DAO A 13 -0.987 0.636 2.157 1.00 0.00 H new