USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 hydrogens (26 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 ALA H3 : A 1 ALA N : A 0 DOA C :(NH2R) USER MOD Set 1.1: A 1 ALA N :NH3+ -124:sc= 0 (180deg=-0.246) USER MOD Set 1.2: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= 0.777 (180deg=0.58!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= -0.585 (180deg=-0.759) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.961 7.173 2.146 1.00 0.00 N ATOM 2 CA ALA A 1 -1.458 7.101 3.561 1.00 0.00 C ATOM 3 C ALA A 1 -1.178 5.725 4.191 1.00 0.00 C ATOM 4 O ALA A 1 -2.070 5.048 4.671 1.00 0.00 O ATOM 5 CB ALA A 1 -2.961 7.411 3.510 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.306 7.975 2.049 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.466 6.290 1.907 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.938 7.820 4.193 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.375 7.372 4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.113 8.407 3.094 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.463 6.675 2.883 1.00 0.00 H new ATOM 11 N LEU A 2 0.075 5.333 4.196 1.00 0.00 N ATOM 12 CA LEU A 2 0.499 4.022 4.798 1.00 0.00 C ATOM 13 C LEU A 2 -0.027 2.825 3.989 1.00 0.00 C ATOM 14 O LEU A 2 -0.633 1.917 4.525 1.00 0.00 O ATOM 15 CB LEU A 2 -0.065 4.016 6.226 1.00 0.00 C ATOM 16 CG LEU A 2 1.085 3.913 7.230 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.534 4.061 8.648 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.775 2.552 7.091 1.00 0.00 C ATOM 0 H LEU A 2 0.840 5.878 3.799 1.00 0.00 H new ATOM 0 HA LEU A 2 1.585 3.924 4.794 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.638 4.926 6.406 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.750 3.178 6.354 1.00 0.00 H new ATOM 0 HG LEU A 2 1.808 4.704 7.032 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.351 3.988 9.365 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.047 5.031 8.750 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.190 3.270 8.841 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.593 2.484 7.808 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.055 1.757 7.286 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.169 2.445 6.080 1.00 0.00 H new ATOM 30 N TRP A 3 0.222 2.814 2.705 1.00 0.00 N ATOM 31 CA TRP A 3 -0.235 1.673 1.845 1.00 0.00 C ATOM 32 C TRP A 3 0.954 1.060 1.098 1.00 0.00 C ATOM 33 O TRP A 3 0.967 -0.119 0.798 1.00 0.00 O ATOM 34 CB TRP A 3 -1.224 2.293 0.873 1.00 0.00 C ATOM 35 CG TRP A 3 -0.493 2.896 -0.261 1.00 0.00 C ATOM 36 CD1 TRP A 3 -0.011 4.131 -0.267 1.00 0.00 C ATOM 37 CD2 TRP A 3 -0.144 2.310 -1.528 1.00 0.00 C ATOM 38 NE1 TRP A 3 0.617 4.367 -1.462 1.00 0.00 N ATOM 39 CE2 TRP A 3 0.561 3.270 -2.284 1.00 0.00 C ATOM 40 CE3 TRP A 3 -0.374 1.056 -2.086 1.00 0.00 C ATOM 41 CZ2 TRP A 3 1.028 2.994 -3.560 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.096 0.769 -3.372 1.00 0.00 C ATOM 43 CH2 TRP A 3 0.795 1.736 -4.108 1.00 0.00 C ATOM 0 H TRP A 3 0.725 3.550 2.209 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.685 0.868 2.426 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.917 1.534 0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.820 3.052 1.380 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.099 4.840 0.543 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.069 5.247 -1.709 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.914 0.306 -1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.565 3.745 -4.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.081 -0.206 -3.802 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.153 1.505 -5.100 1.00 0.00 H new ATOM 54 N LYS A 4 1.955 1.855 0.802 1.00 0.00 N ATOM 55 CA LYS A 4 3.144 1.345 0.097 1.00 0.00 C ATOM 56 C LYS A 4 3.974 0.449 1.034 1.00 0.00 C ATOM 57 O LYS A 4 4.992 -0.100 0.655 1.00 0.00 O ATOM 58 CB LYS A 4 3.892 2.599 -0.316 1.00 0.00 C ATOM 59 CG LYS A 4 4.418 3.312 0.931 1.00 0.00 C ATOM 60 CD LYS A 4 4.208 4.828 0.813 1.00 0.00 C ATOM 61 CE LYS A 4 2.859 5.131 0.149 1.00 0.00 C ATOM 62 NZ LYS A 4 2.483 6.494 0.625 1.00 0.00 N ATOM 0 H LYS A 4 1.986 2.849 1.028 1.00 0.00 H new ATOM 0 HA LYS A 4 2.906 0.721 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.720 2.341 -0.977 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.232 3.262 -0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.905 2.936 1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.478 3.095 1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.244 5.285 1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.015 5.269 0.228 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.940 5.102 -0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.107 4.394 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.569 6.767 0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.405 6.490 1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.212 7.176 0.335 1.00 0.00 H new ATOM 76 N THR A 5 3.502 0.274 2.245 1.00 0.00 N ATOM 77 CA THR A 5 4.167 -0.604 3.226 1.00 0.00 C ATOM 78 C THR A 5 3.234 -1.796 3.506 1.00 0.00 C ATOM 79 O THR A 5 3.508 -2.603 4.349 1.00 0.00 O ATOM 80 CB THR A 5 4.363 0.275 4.475 1.00 0.00 C ATOM 81 OG1 THR A 5 5.750 0.399 4.748 1.00 0.00 O ATOM 82 CG2 THR A 5 3.662 -0.353 5.681 1.00 0.00 C ATOM 0 H THR A 5 2.655 0.724 2.593 1.00 0.00 H new ATOM 0 HA THR A 5 5.122 -1.007 2.889 1.00 0.00 H new ATOM 0 HB THR A 5 3.932 1.259 4.288 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.878 0.959 5.542 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.809 0.279 6.557 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.596 -0.445 5.475 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.081 -1.341 5.872 1.00 0.00 H new ATOM 90 N LEU A 6 2.136 -1.899 2.785 1.00 0.00 N ATOM 91 CA LEU A 6 1.178 -3.039 2.970 1.00 0.00 C ATOM 92 C LEU A 6 1.527 -4.087 1.924 1.00 0.00 C ATOM 93 O LEU A 6 1.636 -5.269 2.188 1.00 0.00 O ATOM 94 CB LEU A 6 -0.210 -2.461 2.675 1.00 0.00 C ATOM 95 CG LEU A 6 -0.381 -1.100 3.335 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.837 -0.663 3.184 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.005 -1.186 4.814 1.00 0.00 C ATOM 0 H LEU A 6 1.861 -1.230 2.066 1.00 0.00 H new ATOM 0 HA LEU A 6 1.216 -3.483 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.348 -2.368 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.978 -3.145 3.037 1.00 0.00 H new ATOM 0 HG LEU A 6 0.272 -0.370 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.975 0.311 3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.089 -0.596 2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.488 -1.393 3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.130 -0.208 5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.650 -1.910 5.312 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.034 -1.502 4.907 1.00 0.00 H new ATOM 109 N LEU A 7 1.730 -3.614 0.733 1.00 0.00 N ATOM 110 CA LEU A 7 2.127 -4.487 -0.411 1.00 0.00 C ATOM 111 C LEU A 7 3.645 -4.705 -0.407 1.00 0.00 C ATOM 112 O LEU A 7 4.285 -4.714 -1.445 1.00 0.00 O ATOM 113 CB LEU A 7 1.709 -3.681 -1.643 1.00 0.00 C ATOM 114 CG LEU A 7 2.598 -2.418 -1.870 1.00 0.00 C ATOM 115 CD1 LEU A 7 1.688 -1.258 -2.233 1.00 0.00 C ATOM 116 CD2 LEU A 7 3.413 -1.985 -0.628 1.00 0.00 C ATOM 0 H LEU A 7 1.635 -2.627 0.492 1.00 0.00 H new ATOM 0 HA LEU A 7 1.668 -5.475 -0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.762 -4.320 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.669 -3.373 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 7 3.309 -2.678 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.288 -0.363 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.138 -1.498 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.984 -1.080 -1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.003 -1.101 -0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.732 -1.754 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.079 -2.795 -0.329 1.00 0.00 H new ATOM 128 N LYS A 8 4.216 -4.869 0.760 1.00 0.00 N ATOM 129 CA LYS A 8 5.685 -5.078 0.890 1.00 0.00 C ATOM 130 C LYS A 8 6.164 -6.151 -0.104 1.00 0.00 C ATOM 131 O LYS A 8 7.317 -6.209 -0.484 1.00 0.00 O ATOM 132 CB LYS A 8 5.863 -5.599 2.321 1.00 0.00 C ATOM 133 CG LYS A 8 4.843 -6.728 2.573 1.00 0.00 C ATOM 134 CD LYS A 8 4.132 -6.541 3.916 1.00 0.00 C ATOM 135 CE LYS A 8 3.656 -5.089 4.081 1.00 0.00 C ATOM 136 NZ LYS A 8 4.119 -4.713 5.451 1.00 0.00 N ATOM 0 H LYS A 8 3.711 -4.866 1.646 1.00 0.00 H new ATOM 0 HA LYS A 8 6.252 -4.169 0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.878 -5.970 2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.715 -4.791 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.108 -6.744 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.352 -7.692 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.280 -7.218 3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.808 -6.802 4.730 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.088 -4.438 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.573 -5.011 3.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.071 -3.680 5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.508 -5.166 6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.100 -5.031 5.585 1.00 0.00 H new ATOM 150 N LYS A 9 5.247 -7.001 -0.486 1.00 0.00 N ATOM 151 CA LYS A 9 5.515 -8.134 -1.421 1.00 0.00 C ATOM 152 C LYS A 9 4.245 -9.002 -1.547 1.00 0.00 C ATOM 153 O LYS A 9 4.089 -9.757 -2.487 1.00 0.00 O ATOM 154 CB LYS A 9 6.640 -8.940 -0.769 1.00 0.00 C ATOM 155 CG LYS A 9 6.188 -9.465 0.600 1.00 0.00 C ATOM 156 CD LYS A 9 7.386 -9.526 1.551 1.00 0.00 C ATOM 157 CE LYS A 9 7.578 -10.965 2.046 1.00 0.00 C ATOM 158 NZ LYS A 9 7.505 -10.882 3.534 1.00 0.00 N ATOM 0 H LYS A 9 4.278 -6.952 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 9 5.790 -7.794 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.920 -9.774 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.526 -8.315 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.417 -8.815 1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.746 -10.456 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.286 -9.183 1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.226 -8.858 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.805 -11.624 1.650 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.537 -11.368 1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.628 -11.831 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.257 -10.255 3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.579 -10.502 3.815 1.00 0.00 H new ATOM 172 N VAL A 10 3.337 -8.891 -0.590 1.00 0.00 N ATOM 173 CA VAL A 10 2.067 -9.682 -0.607 1.00 0.00 C ATOM 174 C VAL A 10 1.115 -9.226 -1.730 1.00 0.00 C ATOM 175 O VAL A 10 -0.044 -9.600 -1.728 1.00 0.00 O ATOM 176 CB VAL A 10 1.418 -9.371 0.755 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.413 -9.626 1.889 1.00 0.00 C ATOM 178 CG2 VAL A 10 0.981 -7.896 0.788 1.00 0.00 C ATOM 0 H VAL A 10 3.433 -8.271 0.214 1.00 0.00 H new ATOM 0 HA VAL A 10 2.263 -10.740 -0.779 1.00 0.00 H new ATOM 0 HB VAL A 10 0.552 -10.020 0.889 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.940 -9.402 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.723 -10.671 1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.286 -8.987 1.757 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.521 -7.674 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.851 -7.255 0.645 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.260 -7.712 -0.009 1.00 0.00 H new ATOM 188 N LEU A 11 1.574 -8.422 -2.672 1.00 0.00 N ATOM 189 CA LEU A 11 0.676 -7.946 -3.760 1.00 0.00 C ATOM 190 C LEU A 11 -0.641 -7.458 -3.143 1.00 0.00 C ATOM 191 O LEU A 11 -1.706 -7.968 -3.438 1.00 0.00 O ATOM 192 CB LEU A 11 0.467 -9.162 -4.665 1.00 0.00 C ATOM 193 CG LEU A 11 1.818 -9.834 -4.964 1.00 0.00 C ATOM 194 CD1 LEU A 11 1.653 -10.830 -6.110 1.00 0.00 C ATOM 195 CD2 LEU A 11 2.855 -8.772 -5.353 1.00 0.00 C ATOM 0 H LEU A 11 2.534 -8.081 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 11 1.087 -7.111 -4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.204 -9.873 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.010 -8.855 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 11 2.160 -10.359 -4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.611 -11.305 -6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.925 -11.591 -5.829 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.305 -10.306 -7.000 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.809 -9.255 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.515 -8.239 -6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.979 -8.066 -4.532 1.00 0.00 H new ATOM 207 N LYS A 12 -0.554 -6.474 -2.273 1.00 0.00 N ATOM 208 CA LYS A 12 -1.758 -5.919 -1.593 1.00 0.00 C ATOM 209 C LYS A 12 -2.443 -6.990 -0.731 1.00 0.00 C ATOM 210 O LYS A 12 -3.248 -7.769 -1.209 1.00 0.00 O ATOM 211 CB LYS A 12 -2.690 -5.440 -2.710 1.00 0.00 C ATOM 212 CG LYS A 12 -1.906 -4.676 -3.784 1.00 0.00 C ATOM 213 CD LYS A 12 -1.020 -3.618 -3.124 1.00 0.00 C ATOM 214 CE LYS A 12 -1.671 -2.238 -3.265 1.00 0.00 C ATOM 215 NZ LYS A 12 -1.423 -1.828 -4.678 1.00 0.00 N ATOM 0 H LYS A 12 0.323 -6.028 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.493 -5.104 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.194 -6.295 -3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.465 -4.797 -2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.293 -5.368 -4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.596 -4.202 -4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.876 -3.857 -2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.034 -3.615 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.739 -2.283 -3.050 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.235 -1.524 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.492 -0.793 -4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.472 -2.135 -4.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.132 -2.270 -5.297 1.00 0.00 H new ATOM 229 N ALA A 13 -2.128 -7.027 0.540 1.00 0.00 N ATOM 230 CA ALA A 13 -2.758 -8.037 1.446 1.00 0.00 C ATOM 231 C ALA A 13 -2.822 -7.502 2.882 1.00 0.00 C ATOM 232 O ALA A 13 -3.867 -7.497 3.502 1.00 0.00 O ATOM 233 CB ALA A 13 -1.852 -9.267 1.373 1.00 0.00 C ATOM 0 H ALA A 13 -1.461 -6.400 0.990 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.781 -8.268 1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.252 -10.052 2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.808 -9.626 0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.849 -9.001 1.708 1.00 0.00 H new HETATM 239 N NH2 A 14 -1.733 -7.051 3.447 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -5.543 3.297 3.414 1.00 0.00 N HETATM 244 CA DOA A 0 -6.243 4.581 4.081 1.00 0.00 C HETATM 245 C2 DOA A 0 -7.824 4.699 3.875 1.00 0.00 C HETATM 246 C3 DOA A 0 -8.327 6.056 3.236 1.00 0.00 C HETATM 247 C4 DOA A 0 -8.448 6.055 1.662 1.00 0.00 C HETATM 248 C5 DOA A 0 -7.077 5.965 0.887 1.00 0.00 C HETATM 249 C6 DOA A 0 -6.621 4.497 0.494 1.00 0.00 C HETATM 250 C7 DOA A 0 -5.113 4.153 0.839 1.00 0.00 C HETATM 251 C8 DOA A 0 -4.072 4.297 -0.371 1.00 0.00 C HETATM 252 C9 DOA A 0 -3.970 5.695 -1.108 1.00 0.00 C HETATM 253 C10 DOA A 0 -3.431 6.921 -0.266 1.00 0.00 C HETATM 254 CA2 DOA A 0 -1.877 6.949 -0.009 1.00 0.00 C HETATM 255 C DOA A 0 -1.525 6.283 1.318 1.00 0.00 C HETATM 256 O DOA A 0 -2.277 5.492 1.791 1.00 0.00 O HETATM 0 HA22 DOA A 0 -1.362 6.439 -0.823 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -1.525 7.981 -0.006 1.00 0.00 H new HETATM 0 H102 DOA A 0 -3.711 7.841 -0.779 1.00 0.00 H new HETATM 0 H101 DOA A 0 -3.939 6.926 0.698 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -6.035 4.569 5.151 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -5.775 5.478 3.675 1.00 0.00 H new HETATM 0 H92 DOA A 0 -3.323 5.572 -1.977 1.00 0.00 H new HETATM 0 H91 DOA A 0 -4.961 5.952 -1.482 1.00 0.00 H new HETATM 0 H82 DOA A 0 -3.082 4.049 0.011 1.00 0.00 H new HETATM 0 H81 DOA A 0 -4.324 3.544 -1.118 1.00 0.00 H new HETATM 0 H72 DOA A 0 -4.789 4.802 1.652 1.00 0.00 H new HETATM 0 H71 DOA A 0 -5.069 3.130 1.212 1.00 0.00 H new HETATM 0 H62 DOA A 0 -7.267 3.783 1.004 1.00 0.00 H new HETATM 0 H61 DOA A 0 -6.775 4.359 -0.576 1.00 0.00 H new HETATM 0 H52 DOA A 0 -7.152 6.561 -0.022 1.00 0.00 H new HETATM 0 H51 DOA A 0 -6.299 6.418 1.502 1.00 0.00 H new HETATM 0 H42 DOA A 0 -9.074 5.215 1.361 1.00 0.00 H new HETATM 0 H41 DOA A 0 -8.964 6.964 1.352 1.00 0.00 H new HETATM 0 H32 DOA A 0 -9.302 6.299 3.659 1.00 0.00 H new HETATM 0 H31 DOA A 0 -7.644 6.853 3.531 1.00 0.00 H new HETATM 0 H22 DOA A 0 -8.153 3.875 3.242 1.00 0.00 H new HETATM 0 H21 DOA A 0 -8.310 4.571 4.842 1.00 0.00 H new HETATM 0 H2 DOA A 0 -4.537 3.159 3.507 1.00 0.00 H new HETATM 0 H DOA A 0 -6.105 2.620 2.898 1.00 0.00 H new