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+ -138:sc= -20.5! (180deg=-24.9!) 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 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 3.728 -3.261 0.983 1.00 0.00 N ATOM 2 CA PHE A 1 4.777 -2.326 0.478 1.00 0.00 C ATOM 3 C PHE A 1 4.079 -1.040 -0.058 1.00 0.00 C ATOM 4 O PHE A 1 4.093 -0.002 0.606 1.00 0.00 O ATOM 5 CB PHE A 1 5.778 -2.999 -0.524 1.00 0.00 C ATOM 6 CG PHE A 1 6.200 -4.457 -0.259 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.953 -4.794 0.869 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.755 -5.469 -1.117 1.00 0.00 C ATOM 9 CE1 PHE A 1 7.251 -6.128 1.139 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.058 -6.800 -0.849 1.00 0.00 C ATOM 11 CZ PHE A 1 6.806 -7.130 0.278 1.00 0.00 C ATOM 0 H1 PHE A 1 4.044 -3.687 1.877 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.844 -2.737 1.143 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.564 -4.011 0.281 1.00 0.00 H new ATOM 0 HA PHE A 1 5.430 -2.033 1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.334 -2.956 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.682 -2.390 -0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 1 7.305 -4.018 1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.174 -5.216 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.827 -6.386 2.016 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.713 -7.577 -1.515 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.042 -8.163 0.485 1.00 0.00 H new ATOM 21 N GLN A 2 3.460 -1.124 -1.251 1.00 0.00 N ATOM 22 CA GLN A 2 2.665 -0.001 -1.869 1.00 0.00 C ATOM 23 C GLN A 2 1.404 -0.450 -2.707 1.00 0.00 C ATOM 24 O GLN A 2 0.922 0.238 -3.611 1.00 0.00 O ATOM 25 CB GLN A 2 3.577 0.894 -2.744 1.00 0.00 C ATOM 26 CG GLN A 2 4.757 1.583 -2.024 1.00 0.00 C ATOM 27 CD GLN A 2 5.532 2.592 -2.875 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.182 3.762 -2.975 1.00 0.00 O ATOM 29 NE2 GLN A 2 6.608 2.190 -3.510 1.00 0.00 N ATOM 0 H GLN A 2 3.486 -1.965 -1.828 1.00 0.00 H new ATOM 0 HA GLN A 2 2.272 0.557 -1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.979 0.284 -3.553 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.959 1.666 -3.203 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.376 2.093 -1.139 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.449 0.816 -1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.911 1.219 -3.436 1.00 0.00 H new ATOM 0 HE22 GLN A 2 7.141 2.849 -4.078 1.00 0.00 H new ATOM 38 N TRP A 3 0.837 -1.594 -2.334 1.00 0.00 N ATOM 39 CA TRP A 3 -0.521 -2.050 -2.720 1.00 0.00 C ATOM 40 C TRP A 3 -1.739 -1.114 -2.372 1.00 0.00 C ATOM 41 O TRP A 3 -1.605 -0.067 -1.732 1.00 0.00 O ATOM 42 CB TRP A 3 -0.630 -3.461 -2.058 1.00 0.00 C ATOM 43 CG TRP A 3 -1.038 -3.577 -0.563 1.00 0.00 C ATOM 44 CD1 TRP A 3 -1.908 -4.599 -0.124 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.858 -2.741 0.554 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.349 -4.392 1.187 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.696 -3.243 1.585 1.00 0.00 C ATOM 48 CE3 TRP A 3 -0.057 -1.575 0.801 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -1.773 -2.586 2.828 1.00 0.00 C ATOM 50 CZ3 TRP A 3 -0.140 -0.965 2.053 1.00 0.00 C ATOM 51 CH2 TRP A 3 -0.990 -1.456 3.046 1.00 0.00 C ATOM 0 H TRP A 3 1.318 -2.263 -1.732 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.608 -2.048 -3.807 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.349 -4.039 -2.638 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.337 -3.950 -2.171 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.199 -5.443 -0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.003 -4.960 1.725 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.594 -1.180 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -2.431 -2.954 3.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.466 -0.095 2.258 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.041 -0.951 3.999 1.00 0.00 H new ATOM 62 N GLN A 4 -2.952 -1.573 -2.727 1.00 0.00 N ATOM 63 CA GLN A 4 -4.223 -1.008 -2.197 1.00 0.00 C ATOM 64 C GLN A 4 -4.579 -1.547 -0.770 1.00 0.00 C ATOM 65 O GLN A 4 -4.078 -1.020 0.227 1.00 0.00 O ATOM 66 CB GLN A 4 -5.309 -1.207 -3.303 1.00 0.00 C ATOM 67 CG GLN A 4 -5.386 -0.049 -4.326 1.00 0.00 C ATOM 68 CD GLN A 4 -6.546 0.947 -4.151 1.00 0.00 C ATOM 69 OE1 GLN A 4 -7.304 1.221 -5.073 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.745 1.512 -2.979 1.00 0.00 N ATOM 0 H GLN A 4 -3.088 -2.341 -3.385 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.137 0.062 -2.005 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.104 -2.136 -3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.282 -1.321 -2.826 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.450 0.507 -4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -5.455 -0.480 -5.325 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.125 1.298 -2.198 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.519 2.164 -2.852 1.00 0.00 H new ATOM 79 N ARG A 5 -5.483 -2.538 -0.653 1.00 0.00 N ATOM 80 CA ARG A 5 -6.043 -2.978 0.657 1.00 0.00 C ATOM 81 C ARG A 5 -6.463 -4.487 0.631 1.00 0.00 C ATOM 82 O ARG A 5 -7.638 -4.850 0.734 1.00 0.00 O ATOM 83 CB ARG A 5 -7.172 -1.984 1.059 1.00 0.00 C ATOM 84 CG ARG A 5 -7.865 -2.275 2.415 1.00 0.00 C ATOM 85 CD ARG A 5 -7.861 -1.120 3.437 1.00 0.00 C ATOM 86 NE ARG A 5 -6.543 -0.997 4.129 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.199 -1.608 5.266 1.00 0.00 C ATOM 88 NH1 ARG A 5 -6.978 -2.449 5.901 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.027 -1.358 5.771 1.00 0.00 N ATOM 0 H ARG A 5 -5.849 -3.058 -1.451 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.285 -2.941 1.439 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.752 -0.979 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.930 -1.986 0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.900 -2.557 2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.380 -3.139 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.094 -0.184 2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.645 -1.285 4.176 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.844 -0.394 3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.903 -2.668 5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.660 -2.885 6.766 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.396 -0.709 5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.738 -1.811 6.638 1.00 0.00 H new ATOM 103 N ASN A 6 -5.457 -5.365 0.563 1.00 0.00 N ATOM 104 CA ASN A 6 -5.608 -6.830 0.781 1.00 0.00 C ATOM 105 C ASN A 6 -4.202 -7.402 1.159 1.00 0.00 C ATOM 106 O ASN A 6 -3.476 -7.906 0.297 1.00 0.00 O ATOM 107 CB ASN A 6 -6.254 -7.505 -0.465 1.00 0.00 C ATOM 108 CG ASN A 6 -6.671 -8.962 -0.245 1.00 0.00 C ATOM 109 OD1 ASN A 6 -7.732 -9.265 0.287 1.00 0.00 O ATOM 110 ND2 ASN A 6 -5.845 -9.913 -0.604 1.00 0.00 N ATOM 0 H ASN A 6 -4.498 -5.087 0.353 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.291 -7.046 1.603 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.130 -6.929 -0.763 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.548 -7.462 -1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.089 -10.890 -0.439 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.958 -9.677 -1.048 1.00 0.00 H new ATOM 117 N ILE A 7 -3.805 -7.301 2.444 1.00 0.00 N ATOM 118 CA ILE A 7 -2.472 -7.790 2.934 1.00 0.00 C ATOM 119 C ILE A 7 -2.591 -9.256 3.467 1.00 0.00 C ATOM 120 O ILE A 7 -2.036 -10.206 2.912 1.00 0.00 O ATOM 121 CB ILE A 7 -1.739 -6.854 3.992 1.00 0.00 C ATOM 122 CG1 ILE A 7 -2.583 -5.703 4.613 1.00 0.00 C ATOM 123 CG2 ILE A 7 -0.370 -6.398 3.454 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.893 -4.791 5.646 1.00 0.00 C ATOM 0 H ILE A 7 -4.382 -6.885 3.175 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.824 -7.760 2.058 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.578 -7.488 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.945 -5.075 3.799 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.458 -6.146 5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.116 -5.759 4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.254 -7.271 3.262 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.510 -5.841 2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.598 -4.036 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.556 -5.390 6.492 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.036 -4.302 5.184 1.00 0.00 H new ATOM 136 N ARG A 8 -3.298 -9.386 4.596 1.00 0.00 N ATOM 137 CA ARG A 8 -3.372 -10.613 5.419 1.00 0.00 C ATOM 138 C ARG A 8 -4.680 -11.390 5.101 1.00 0.00 C ATOM 139 O ARG A 8 -5.747 -11.098 5.656 1.00 0.00 O ATOM 140 CB ARG A 8 -3.178 -10.246 6.920 1.00 0.00 C ATOM 141 CG ARG A 8 -3.918 -8.998 7.505 1.00 0.00 C ATOM 142 CD ARG A 8 -3.196 -8.299 8.673 1.00 0.00 C ATOM 143 NE ARG A 8 -1.860 -7.808 8.228 1.00 0.00 N ATOM 144 CZ ARG A 8 -1.049 -7.016 8.933 1.00 0.00 C ATOM 145 NH1 ARG A 8 -1.365 -6.504 10.096 1.00 0.00 N ATOM 146 NH2 ARG A 8 0.121 -6.730 8.440 1.00 0.00 N ATOM 0 H ARG A 8 -3.853 -8.621 4.979 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.562 -11.299 5.173 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.479 -11.112 7.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.111 -10.102 7.087 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.066 -8.274 6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.908 -9.307 7.842 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.797 -7.465 9.035 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.079 -8.993 9.506 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.538 -8.103 7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.275 -6.704 10.511 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.701 -5.905 10.587 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.399 -7.109 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.759 -6.127 8.959 1.00 0.00 H new ATOM 160 N LYS A 9 -4.589 -12.389 4.202 1.00 0.00 N ATOM 161 CA LYS A 9 -5.769 -13.192 3.757 1.00 0.00 C ATOM 162 C LYS A 9 -6.187 -14.297 4.797 1.00 0.00 C ATOM 163 O LYS A 9 -6.077 -15.502 4.555 1.00 0.00 O ATOM 164 CB LYS A 9 -5.426 -13.717 2.332 1.00 0.00 C ATOM 165 CG LYS A 9 -6.626 -14.298 1.541 1.00 0.00 C ATOM 166 CD LYS A 9 -6.245 -15.003 0.220 1.00 0.00 C ATOM 167 CE LYS A 9 -5.780 -14.060 -0.909 1.00 0.00 C ATOM 168 NZ LYS A 9 -5.466 -14.858 -2.127 1.00 0.00 N ATOM 0 H LYS A 9 -3.712 -12.668 3.762 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.671 -12.583 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.991 -12.901 1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.661 -14.488 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.154 -15.008 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.323 -13.490 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.451 -15.721 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.105 -15.572 -0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.558 -13.330 -1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.900 -13.501 -0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.153 -14.222 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.710 -15.538 -1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.316 -15.372 -2.434 1.00 0.00 H new ATOM 182 N VAL A 10 -6.675 -13.839 5.960 1.00 0.00 N ATOM 183 CA VAL A 10 -7.048 -14.706 7.122 1.00 0.00 C ATOM 184 C VAL A 10 -8.346 -14.137 7.787 1.00 0.00 C ATOM 185 O VAL A 10 -9.398 -14.773 7.706 1.00 0.00 O ATOM 186 CB VAL A 10 -5.867 -15.002 8.125 1.00 0.00 C ATOM 187 CG1 VAL A 10 -4.866 -16.040 7.571 1.00 0.00 C ATOM 188 CG2 VAL A 10 -5.051 -13.783 8.625 1.00 0.00 C ATOM 0 H VAL A 10 -6.829 -12.846 6.137 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.271 -15.704 6.746 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.412 -15.389 8.986 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.074 -16.207 8.301 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.385 -16.979 7.378 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.432 -15.668 6.643 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.271 -14.122 9.307 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.594 -13.277 7.774 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.713 -13.091 9.146 1.00 0.00 H new ATOM 198 N ARG A 11 -8.295 -12.930 8.396 1.00 0.00 N ATOM 199 CA ARG A 11 -9.501 -12.134 8.791 1.00 0.00 C ATOM 200 C ARG A 11 -10.460 -12.787 9.850 1.00 0.00 C ATOM 201 O ARG A 11 -11.676 -12.861 9.693 1.00 0.00 O ATOM 202 CB ARG A 11 -10.239 -11.580 7.528 1.00 0.00 C ATOM 203 CG ARG A 11 -9.438 -10.657 6.567 1.00 0.00 C ATOM 204 CD ARG A 11 -9.106 -9.240 7.087 1.00 0.00 C ATOM 205 NE ARG A 11 -10.292 -8.334 7.020 1.00 0.00 N ATOM 206 CZ ARG A 11 -11.075 -7.980 8.042 1.00 0.00 C ATOM 207 NH1 ARG A 11 -10.887 -8.373 9.277 1.00 0.00 N ATOM 208 NH2 ARG A 11 -12.090 -7.201 7.798 1.00 0.00 N ATOM 0 H ARG A 11 -7.416 -12.470 8.632 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.106 -11.290 9.356 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.600 -12.431 6.951 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.116 -11.029 7.867 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.502 -11.156 6.316 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.004 -10.556 5.641 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.755 -9.304 8.117 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.292 -8.818 6.498 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.526 -7.949 6.105 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.104 -8.987 9.503 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.523 -8.066 10.013 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.268 -6.879 6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.706 -6.913 8.558 1.00 0.00 H new HETATM 222 N NH2 A 12 -9.978 -13.223 10.998 1.00 0.00 N TER 225 NH2 A 12 HETATM 226 O1 DAO A 13 3.731 -1.937 3.268 1.00 0.00 O HETATM 227 C1 DAO A 13 3.284 -2.893 2.635 1.00 0.00 C HETATM 228 C2 DAO A 13 2.239 -3.829 3.216 1.00 0.00 C HETATM 229 C3 DAO A 13 2.446 -4.218 4.702 1.00 0.00 C HETATM 230 C4 DAO A 13 3.197 -5.555 4.863 1.00 0.00 C HETATM 231 C5 DAO A 13 3.431 -5.968 6.335 1.00 0.00 C HETATM 232 C6 DAO A 13 3.229 -7.478 6.571 1.00 0.00 C HETATM 233 C7 DAO A 13 3.672 -7.951 7.971 1.00 0.00 C HETATM 234 C8 DAO A 13 2.970 -9.254 8.417 1.00 0.00 C HETATM 235 C9 DAO A 13 3.740 -10.058 9.489 1.00 0.00 C HETATM 236 C10 DAO A 13 4.822 -11.012 8.928 1.00 0.00 C HETATM 237 C11 DAO A 13 4.301 -12.279 8.211 1.00 0.00 C HETATM 238 C12 DAO A 13 3.683 -13.327 9.151 1.00 0.00 C HETATM 0 H123 DAO A 13 4.431 -13.654 9.873 1.00 0.00 H new HETATM 0 H122 DAO A 13 2.836 -12.888 9.679 1.00 0.00 H new HETATM 0 H121 DAO A 13 3.343 -14.183 8.568 1.00 0.00 H new HETATM 0 H112 DAO A 13 3.555 -11.984 7.473 1.00 0.00 H new HETATM 0 H111 DAO A 13 5.125 -12.738 7.665 1.00 0.00 H new HETATM 0 H102 DAO A 13 5.444 -10.453 8.229 1.00 0.00 H new HETATM 0 H101 DAO A 13 5.466 -11.323 9.750 1.00 0.00 H new HETATM 0 H92 DAO A 13 4.213 -9.358 10.178 1.00 0.00 H new HETATM 0 H91 DAO A 13 3.025 -10.642 10.069 1.00 0.00 H new HETATM 0 H82 DAO A 13 1.982 -9.006 8.806 1.00 0.00 H new HETATM 0 H81 DAO A 13 2.818 -9.888 7.544 1.00 0.00 H new HETATM 0 H72 DAO A 13 4.751 -8.107 7.971 1.00 0.00 H new HETATM 0 H71 DAO A 13 3.463 -7.165 8.697 1.00 0.00 H new HETATM 0 H62 DAO A 13 2.176 -7.721 6.431 1.00 0.00 H new HETATM 0 H61 DAO A 13 3.787 -8.033 5.816 1.00 0.00 H new HETATM 0 H52 DAO A 13 4.444 -5.691 6.629 1.00 0.00 H new HETATM 0 H51 DAO A 13 2.749 -5.410 6.977 1.00 0.00 H new HETATM 0 H42 DAO A 13 2.632 -6.341 4.361 1.00 0.00 H new HETATM 0 H41 DAO A 13 4.160 -5.483 4.358 1.00 0.00 H new HETATM 0 H32 DAO A 13 3.003 -3.429 5.207 1.00 0.00 H new HETATM 0 H31 DAO A 13 1.476 -4.288 5.194 1.00 0.00 H new HETATM 0 H22 DAO A 13 1.260 -3.361 3.114 1.00 0.00 H new HETATM 0 H21 DAO A 13 2.220 -4.741 2.619 1.00 0.00 H new