USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, 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 NoAdj-H: A 1 PHE H2 : A 1 PHE N : A 13 DAO C1 :(NH2R) USER MOD Single : A 1 PHE N :NH3+ -135:sc= -20.7! (180deg=-21.2!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.043) USER MOD Single : A 4 GLN : amide:sc= -0.0108 K(o=-0.011,f=-0.76) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.646 0.184 -0.329 1.00 0.00 N ATOM 2 CA PHE A 1 2.405 0.031 -1.620 1.00 0.00 C ATOM 3 C PHE A 1 2.563 -1.358 -2.322 1.00 0.00 C ATOM 4 O PHE A 1 2.775 -1.413 -3.534 1.00 0.00 O ATOM 5 CB PHE A 1 3.807 0.659 -1.360 1.00 0.00 C ATOM 6 CG PHE A 1 4.693 0.095 -0.217 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.479 -1.047 -0.412 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.688 0.715 1.038 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.239 -1.564 0.635 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.450 0.198 2.083 1.00 0.00 C ATOM 11 CZ PHE A 1 6.225 -0.941 1.881 1.00 0.00 C ATOM 0 H1 PHE A 1 1.021 1.013 -0.390 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.317 0.313 0.455 1.00 0.00 H new ATOM 0 HA PHE A 1 1.769 0.522 -2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.378 0.581 -2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.659 1.721 -1.166 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.496 -1.529 -1.378 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.090 1.600 1.197 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.839 -2.448 0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.440 0.680 3.049 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.816 -1.342 2.691 1.00 0.00 H new ATOM 21 N GLN A 2 2.474 -2.464 -1.580 1.00 0.00 N ATOM 22 CA GLN A 2 2.403 -3.844 -2.133 1.00 0.00 C ATOM 23 C GLN A 2 1.177 -4.175 -3.047 1.00 0.00 C ATOM 24 O GLN A 2 1.300 -5.017 -3.940 1.00 0.00 O ATOM 25 CB GLN A 2 2.556 -4.826 -0.934 1.00 0.00 C ATOM 26 CG GLN A 2 1.682 -4.565 0.327 1.00 0.00 C ATOM 27 CD GLN A 2 1.694 -5.701 1.359 1.00 0.00 C ATOM 28 OE1 GLN A 2 1.213 -6.804 1.126 1.00 0.00 O ATOM 29 NE2 GLN A 2 2.236 -5.484 2.533 1.00 0.00 N ATOM 0 H GLN A 2 2.448 -2.440 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 2 3.220 -3.953 -2.847 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.336 -5.831 -1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.601 -4.819 -0.625 1.00 0.00 H new ATOM 0 HG2 GLN A 2 2.027 -3.650 0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.654 -4.390 0.010 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.642 -4.573 2.747 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.252 -6.226 3.232 1.00 0.00 H new ATOM 38 N TRP A 3 0.015 -3.529 -2.841 1.00 0.00 N ATOM 39 CA TRP A 3 -1.198 -3.738 -3.675 1.00 0.00 C ATOM 40 C TRP A 3 -2.183 -2.523 -3.758 1.00 0.00 C ATOM 41 O TRP A 3 -3.384 -2.728 -3.951 1.00 0.00 O ATOM 42 CB TRP A 3 -1.891 -5.088 -3.302 1.00 0.00 C ATOM 43 CG TRP A 3 -2.018 -5.519 -1.830 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.378 -6.650 -1.300 1.00 0.00 C ATOM 45 CD2 TRP A 3 -2.699 -4.956 -0.771 1.00 0.00 C ATOM 46 NE1 TRP A 3 -1.680 -6.849 0.058 1.00 0.00 N ATOM 47 CE2 TRP A 3 -2.502 -5.782 0.365 1.00 0.00 C ATOM 48 CE3 TRP A 3 -3.454 -3.768 -0.664 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -3.096 -5.441 1.601 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -4.044 -3.459 0.557 1.00 0.00 C ATOM 51 CH2 TRP A 3 -3.867 -4.280 1.677 1.00 0.00 C ATOM 0 H TRP A 3 -0.117 -2.847 -2.094 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.845 -3.810 -4.704 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.899 -5.058 -3.717 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.355 -5.880 -3.824 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.727 -7.295 -1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.367 -7.602 0.671 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.571 -3.112 -1.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.956 -6.067 2.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.650 -2.569 0.643 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.334 -4.011 2.613 1.00 0.00 H new ATOM 62 N GLN A 4 -1.721 -1.256 -3.722 1.00 0.00 N ATOM 63 CA GLN A 4 -2.626 -0.060 -3.671 1.00 0.00 C ATOM 64 C GLN A 4 -3.660 0.150 -4.838 1.00 0.00 C ATOM 65 O GLN A 4 -4.680 0.814 -4.645 1.00 0.00 O ATOM 66 CB GLN A 4 -1.778 1.200 -3.319 1.00 0.00 C ATOM 67 CG GLN A 4 -0.999 1.974 -4.418 1.00 0.00 C ATOM 68 CD GLN A 4 -0.013 1.171 -5.271 1.00 0.00 C ATOM 69 OE1 GLN A 4 1.133 0.932 -4.913 1.00 0.00 O ATOM 70 NE2 GLN A 4 -0.466 0.726 -6.415 1.00 0.00 N ATOM 0 H GLN A 4 -0.728 -1.021 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.337 -0.270 -2.872 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.450 1.913 -2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.050 0.895 -2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.726 2.436 -5.086 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.449 2.783 -3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.423 0.933 -6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 4 0.138 0.172 -7.022 1.00 0.00 H new ATOM 79 N ARG A 5 -3.417 -0.448 -6.018 1.00 0.00 N ATOM 80 CA ARG A 5 -4.460 -0.671 -7.061 1.00 0.00 C ATOM 81 C ARG A 5 -4.639 -2.178 -7.499 1.00 0.00 C ATOM 82 O ARG A 5 -5.097 -2.430 -8.618 1.00 0.00 O ATOM 83 CB ARG A 5 -4.092 0.268 -8.250 1.00 0.00 C ATOM 84 CG ARG A 5 -4.378 1.780 -8.025 1.00 0.00 C ATOM 85 CD ARG A 5 -4.623 2.603 -9.304 1.00 0.00 C ATOM 86 NE ARG A 5 -3.414 2.660 -10.171 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.359 3.228 -11.378 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.376 3.838 -11.940 1.00 0.00 N ATOM 89 NH2 ARG A 5 -2.238 3.177 -12.037 1.00 0.00 N ATOM 0 H ARG A 5 -2.495 -0.794 -6.285 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.442 -0.429 -6.654 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.032 0.146 -8.471 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.642 -0.060 -9.132 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.251 1.875 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.535 2.216 -7.488 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.450 2.166 -9.864 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.922 3.615 -9.032 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.560 2.231 -9.815 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.269 3.897 -11.451 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.273 4.254 -12.866 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.428 2.711 -11.629 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.170 3.603 -12.961 1.00 0.00 H new ATOM 103 N ASN A 6 -4.319 -3.195 -6.662 1.00 0.00 N ATOM 104 CA ASN A 6 -4.232 -4.622 -7.113 1.00 0.00 C ATOM 105 C ASN A 6 -4.761 -5.667 -6.070 1.00 0.00 C ATOM 106 O ASN A 6 -4.058 -6.614 -5.703 1.00 0.00 O ATOM 107 CB ASN A 6 -2.767 -4.934 -7.553 1.00 0.00 C ATOM 108 CG ASN A 6 -2.237 -4.223 -8.804 1.00 0.00 C ATOM 109 OD1 ASN A 6 -1.391 -3.340 -8.734 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.707 -4.572 -9.979 1.00 0.00 N ATOM 0 H ASN A 6 -4.116 -3.063 -5.671 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.907 -4.728 -7.963 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.107 -4.689 -6.721 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.687 -6.009 -7.717 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.367 -4.109 -10.822 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.412 -5.306 -10.049 1.00 0.00 H new ATOM 117 N ILE A 7 -6.042 -5.564 -5.678 1.00 0.00 N ATOM 118 CA ILE A 7 -6.741 -6.603 -4.836 1.00 0.00 C ATOM 119 C ILE A 7 -7.734 -7.522 -5.627 1.00 0.00 C ATOM 120 O ILE A 7 -8.104 -8.586 -5.130 1.00 0.00 O ATOM 121 CB ILE A 7 -7.415 -6.069 -3.510 1.00 0.00 C ATOM 122 CG1 ILE A 7 -7.408 -4.538 -3.230 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.916 -6.881 -2.287 1.00 0.00 C ATOM 124 CD1 ILE A 7 -6.098 -3.961 -2.671 1.00 0.00 C ATOM 0 H ILE A 7 -6.636 -4.772 -5.923 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.901 -7.222 -4.521 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.476 -6.241 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.644 -4.018 -4.158 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.210 -4.314 -2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.389 -6.502 -1.381 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.174 -7.932 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.834 -6.781 -2.201 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.210 -2.888 -2.515 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.864 -4.443 -1.722 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.289 -4.142 -3.379 1.00 0.00 H new ATOM 136 N ARG A 8 -8.166 -7.156 -6.846 1.00 0.00 N ATOM 137 CA ARG A 8 -8.960 -8.060 -7.726 1.00 0.00 C ATOM 138 C ARG A 8 -8.126 -9.236 -8.341 1.00 0.00 C ATOM 139 O ARG A 8 -8.638 -10.354 -8.419 1.00 0.00 O ATOM 140 CB ARG A 8 -9.710 -7.233 -8.805 1.00 0.00 C ATOM 141 CG ARG A 8 -10.747 -6.215 -8.259 1.00 0.00 C ATOM 142 CD ARG A 8 -11.418 -5.386 -9.368 1.00 0.00 C ATOM 143 NE ARG A 8 -12.320 -4.379 -8.744 1.00 0.00 N ATOM 144 CZ ARG A 8 -12.968 -3.411 -9.394 1.00 0.00 C ATOM 145 NH1 ARG A 8 -12.918 -3.251 -10.693 1.00 0.00 N ATOM 146 NH2 ARG A 8 -13.691 -2.580 -8.701 1.00 0.00 N ATOM 0 H ARG A 8 -7.983 -6.239 -7.254 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.699 -8.554 -7.095 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.975 -6.693 -9.401 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.221 -7.922 -9.477 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.514 -6.751 -7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.253 -5.542 -7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -10.662 -4.889 -9.976 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.984 -6.037 -10.034 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.454 -4.434 -7.734 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.361 -3.887 -11.264 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.436 -2.491 -11.134 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.751 -2.679 -7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.198 -1.830 -9.171 1.00 0.00 H new ATOM 160 N LYS A 9 -6.847 -9.016 -8.723 1.00 0.00 N ATOM 161 CA LYS A 9 -5.875 -10.127 -8.932 1.00 0.00 C ATOM 162 C LYS A 9 -5.382 -10.875 -7.642 1.00 0.00 C ATOM 163 O LYS A 9 -5.268 -12.102 -7.675 1.00 0.00 O ATOM 164 CB LYS A 9 -4.716 -9.689 -9.871 1.00 0.00 C ATOM 165 CG LYS A 9 -3.711 -8.632 -9.337 1.00 0.00 C ATOM 166 CD LYS A 9 -2.492 -8.389 -10.261 1.00 0.00 C ATOM 167 CE LYS A 9 -1.431 -9.512 -10.329 1.00 0.00 C ATOM 168 NZ LYS A 9 -0.660 -9.621 -9.057 1.00 0.00 N ATOM 0 H LYS A 9 -6.461 -8.087 -8.893 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.450 -10.904 -9.436 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.151 -10.580 -10.144 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.157 -9.298 -10.788 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.237 -7.688 -9.193 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.353 -8.950 -8.358 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.862 -8.210 -11.271 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.997 -7.474 -9.936 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.921 -10.463 -10.540 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.746 -9.316 -11.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.042 -10.384 -9.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.173 -8.722 -8.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.311 -9.833 -8.274 1.00 0.00 H new ATOM 182 N VAL A 10 -5.114 -10.180 -6.513 1.00 0.00 N ATOM 183 CA VAL A 10 -4.820 -10.846 -5.198 1.00 0.00 C ATOM 184 C VAL A 10 -6.187 -11.133 -4.475 1.00 0.00 C ATOM 185 O VAL A 10 -6.591 -10.433 -3.543 1.00 0.00 O ATOM 186 CB VAL A 10 -3.790 -10.012 -4.351 1.00 0.00 C ATOM 187 CG1 VAL A 10 -3.378 -10.731 -3.043 1.00 0.00 C ATOM 188 CG2 VAL A 10 -2.474 -9.656 -5.088 1.00 0.00 C ATOM 0 H VAL A 10 -5.092 -9.161 -6.473 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.323 -11.805 -5.347 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.342 -9.094 -4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.666 -10.112 -2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.261 -10.899 -2.426 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.916 -11.689 -3.284 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.829 -9.081 -4.423 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.964 -10.572 -5.386 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.702 -9.064 -5.974 1.00 0.00 H new ATOM 198 N ARG A 11 -6.916 -12.153 -4.963 1.00 0.00 N ATOM 199 CA ARG A 11 -8.400 -12.242 -4.791 1.00 0.00 C ATOM 200 C ARG A 11 -8.938 -12.594 -3.364 1.00 0.00 C ATOM 201 O ARG A 11 -9.973 -12.091 -2.933 1.00 0.00 O ATOM 202 CB ARG A 11 -8.940 -13.226 -5.880 1.00 0.00 C ATOM 203 CG ARG A 11 -10.222 -12.794 -6.634 1.00 0.00 C ATOM 204 CD ARG A 11 -11.545 -12.924 -5.859 1.00 0.00 C ATOM 205 NE ARG A 11 -12.656 -12.581 -6.791 1.00 0.00 N ATOM 206 CZ ARG A 11 -13.951 -12.811 -6.576 1.00 0.00 C ATOM 207 NH1 ARG A 11 -14.424 -13.317 -5.465 1.00 0.00 N ATOM 208 NH2 ARG A 11 -14.793 -12.516 -7.525 1.00 0.00 N ATOM 0 H ARG A 11 -6.513 -12.933 -5.482 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.785 -11.230 -4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.151 -13.387 -6.615 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.133 -14.187 -5.404 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.105 -11.754 -6.940 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.299 -13.387 -7.545 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.666 -13.938 -5.478 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.550 -12.257 -4.997 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.403 -12.131 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.789 -13.558 -4.704 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.427 -13.470 -5.361 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.455 -12.121 -8.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.791 -12.680 -7.391 1.00 0.00 H new HETATM 222 N NH2 A 12 -8.324 -13.474 -2.593 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 -0.370 -1.216 -1.117 1.00 0.00 O HETATM 227 C1 DAO A 13 0.095 -0.479 -0.252 1.00 0.00 C HETATM 228 C2 DAO A 13 -0.677 -0.148 1.032 1.00 0.00 C HETATM 229 C3 DAO A 13 -1.343 -1.360 1.720 1.00 0.00 C HETATM 230 C4 DAO A 13 -0.380 -2.441 2.264 1.00 0.00 C HETATM 231 C5 DAO A 13 -0.309 -2.595 3.794 1.00 0.00 C HETATM 232 C6 DAO A 13 0.443 -1.451 4.500 1.00 0.00 C HETATM 233 C7 DAO A 13 0.620 -1.708 6.009 1.00 0.00 C HETATM 234 C8 DAO A 13 1.301 -0.523 6.723 1.00 0.00 C HETATM 235 C9 DAO A 13 1.557 -0.723 8.232 1.00 0.00 C HETATM 236 C10 DAO A 13 0.282 -0.870 9.095 1.00 0.00 C HETATM 237 C11 DAO A 13 0.495 -0.659 10.608 1.00 0.00 C HETATM 238 C12 DAO A 13 1.382 -1.714 11.287 1.00 0.00 C HETATM 0 H123 DAO A 13 0.931 -2.699 11.168 1.00 0.00 H new HETATM 0 H122 DAO A 13 2.370 -1.709 10.827 1.00 0.00 H new HETATM 0 H121 DAO A 13 1.474 -1.483 12.348 1.00 0.00 H new HETATM 0 H112 DAO A 13 0.939 0.324 10.765 1.00 0.00 H new HETATM 0 H111 DAO A 13 -0.478 -0.651 11.100 1.00 0.00 H new HETATM 0 H102 DAO A 13 -0.461 -0.154 8.744 1.00 0.00 H new HETATM 0 H101 DAO A 13 -0.134 -1.865 8.937 1.00 0.00 H new HETATM 0 H92 DAO A 13 2.174 -1.612 8.366 1.00 0.00 H new HETATM 0 H91 DAO A 13 2.134 0.124 8.603 1.00 0.00 H new HETATM 0 H82 DAO A 13 2.254 -0.323 6.233 1.00 0.00 H new HETATM 0 H81 DAO A 13 0.682 0.364 6.590 1.00 0.00 H new HETATM 0 H72 DAO A 13 -0.354 -1.892 6.462 1.00 0.00 H new HETATM 0 H71 DAO A 13 1.215 -2.609 6.155 1.00 0.00 H new HETATM 0 H62 DAO A 13 1.422 -1.324 4.038 1.00 0.00 H new HETATM 0 H61 DAO A 13 -0.101 -0.518 4.354 1.00 0.00 H new HETATM 0 H52 DAO A 13 -1.322 -2.651 4.192 1.00 0.00 H new HETATM 0 H51 DAO A 13 0.179 -3.540 4.032 1.00 0.00 H new HETATM 0 H42 DAO A 13 -0.671 -3.401 1.838 1.00 0.00 H new HETATM 0 H41 DAO A 13 0.622 -2.220 1.897 1.00 0.00 H new HETATM 0 H32 DAO A 13 -1.952 -0.994 2.547 1.00 0.00 H new HETATM 0 H31 DAO A 13 -2.021 -1.830 1.008 1.00 0.00 H new HETATM 0 H22 DAO A 13 0.007 0.322 1.739 1.00 0.00 H new HETATM 0 H21 DAO A 13 -1.447 0.586 0.797 1.00 0.00 H new