USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, 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 H1 : A 1 ALA N : A 0 DOA C :(NH2R) USER MOD NoAdj-H: A 1 ALA H3 : A 1 ALA N : A 0 DOA C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ -174:sc= 0 (180deg=-0.0265) USER MOD Single : 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+ -163:sc= -0.146 (180deg=-0.7) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.222) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.515 7.685 2.394 1.00 0.00 N ATOM 2 CA ALA A 1 0.209 7.758 3.887 1.00 0.00 C ATOM 3 C ALA A 1 0.587 6.441 4.573 1.00 0.00 C ATOM 4 O ALA A 1 1.630 6.340 5.203 1.00 0.00 O ATOM 5 CB ALA A 1 -1.265 8.104 4.050 1.00 0.00 C ATOM 0 H2 ALA A 1 0.350 8.616 1.960 1.00 0.00 H new ATOM 0 HA ALA A 1 0.803 8.534 4.370 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.510 8.162 5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.468 9.065 3.577 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.874 7.333 3.579 1.00 0.00 H new ATOM 11 N LEU A 2 -0.224 5.433 4.454 1.00 0.00 N ATOM 12 CA LEU A 2 0.112 4.130 5.086 1.00 0.00 C ATOM 13 C LEU A 2 -0.259 2.978 4.146 1.00 0.00 C ATOM 14 O LEU A 2 -1.119 2.173 4.444 1.00 0.00 O ATOM 15 CB LEU A 2 -0.728 4.077 6.363 1.00 0.00 C ATOM 16 CG LEU A 2 -0.054 3.146 7.377 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.013 1.728 6.805 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.365 3.646 7.661 1.00 0.00 C ATOM 0 H LEU A 2 -1.108 5.454 3.945 1.00 0.00 H new ATOM 0 HA LEU A 2 1.177 4.036 5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.833 5.077 6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.732 3.720 6.136 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.631 3.138 8.301 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.492 1.067 7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.996 1.370 6.600 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.590 1.736 5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.846 2.985 8.382 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.940 3.653 6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.320 4.656 8.068 1.00 0.00 H new ATOM 30 N TRP A 3 0.372 2.901 3.006 1.00 0.00 N ATOM 31 CA TRP A 3 0.036 1.808 2.046 1.00 0.00 C ATOM 32 C TRP A 3 1.299 1.198 1.434 1.00 0.00 C ATOM 33 O TRP A 3 1.401 0.002 1.304 1.00 0.00 O ATOM 34 CB TRP A 3 -0.816 2.500 0.985 1.00 0.00 C ATOM 35 CG TRP A 3 0.054 3.137 -0.039 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.667 4.320 0.090 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.440 2.620 -1.325 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.418 4.562 -1.042 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.303 3.542 -1.947 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.121 1.449 -2.000 1.00 0.00 C ATOM 41 CZ2 TRP A 3 1.836 3.306 -3.204 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.653 1.198 -3.269 1.00 0.00 C ATOM 43 CH2 TRP A 3 1.511 2.130 -3.869 1.00 0.00 C ATOM 0 H TRP A 3 1.102 3.543 2.698 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.484 0.977 2.523 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.478 1.775 0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.451 3.253 1.452 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.587 4.979 0.942 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.987 5.396 -1.186 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.541 0.729 -1.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.496 4.028 -3.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.402 0.284 -3.788 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.920 1.934 -4.849 1.00 0.00 H new ATOM 54 N LYS A 4 2.250 2.017 1.048 1.00 0.00 N ATOM 55 CA LYS A 4 3.502 1.511 0.439 1.00 0.00 C ATOM 56 C LYS A 4 3.963 0.227 1.126 1.00 0.00 C ATOM 57 O LYS A 4 4.600 -0.610 0.532 1.00 0.00 O ATOM 58 CB LYS A 4 4.501 2.634 0.660 1.00 0.00 C ATOM 59 CG LYS A 4 5.405 2.758 -0.560 1.00 0.00 C ATOM 60 CD LYS A 4 4.542 3.055 -1.783 1.00 0.00 C ATOM 61 CE LYS A 4 4.866 2.053 -2.893 1.00 0.00 C ATOM 62 NZ LYS A 4 5.730 2.802 -3.847 1.00 0.00 N ATOM 0 H LYS A 4 2.201 3.032 1.135 1.00 0.00 H new ATOM 0 HA LYS A 4 3.382 1.259 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.976 3.573 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.098 2.434 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.134 3.554 -0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.966 1.836 -0.709 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.486 2.993 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.724 4.071 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.381 1.178 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.958 1.695 -3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.994 2.180 -4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.211 3.625 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.589 3.124 -3.358 1.00 0.00 H new ATOM 76 N THR A 5 3.618 0.055 2.371 1.00 0.00 N ATOM 77 CA THR A 5 3.999 -1.186 3.073 1.00 0.00 C ATOM 78 C THR A 5 2.969 -2.279 2.771 1.00 0.00 C ATOM 79 O THR A 5 3.326 -3.382 2.473 1.00 0.00 O ATOM 80 CB THR A 5 4.016 -0.824 4.558 1.00 0.00 C ATOM 81 OG1 THR A 5 4.774 -1.792 5.270 1.00 0.00 O ATOM 82 CG2 THR A 5 2.594 -0.795 5.099 1.00 0.00 C ATOM 0 H THR A 5 3.088 0.725 2.928 1.00 0.00 H new ATOM 0 HA THR A 5 4.969 -1.570 2.758 1.00 0.00 H new ATOM 0 HB THR A 5 4.467 0.160 4.684 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.788 -1.561 6.222 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.613 -0.536 6.158 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.012 -0.051 4.554 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.137 -1.776 4.973 1.00 0.00 H new ATOM 90 N LEU A 6 1.699 -1.952 2.831 1.00 0.00 N ATOM 91 CA LEU A 6 0.617 -2.950 2.543 1.00 0.00 C ATOM 92 C LEU A 6 1.017 -3.884 1.404 1.00 0.00 C ATOM 93 O LEU A 6 0.719 -5.055 1.425 1.00 0.00 O ATOM 94 CB LEU A 6 -0.592 -2.110 2.136 1.00 0.00 C ATOM 95 CG LEU A 6 -1.373 -1.676 3.382 1.00 0.00 C ATOM 96 CD1 LEU A 6 -0.405 -1.230 4.482 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.290 -0.510 3.014 1.00 0.00 C ATOM 0 H LEU A 6 1.361 -1.020 3.071 1.00 0.00 H new ATOM 0 HA LEU A 6 0.415 -3.585 3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.264 -1.233 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.239 -2.686 1.474 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.963 -2.516 3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.970 -0.924 5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.254 -2.058 4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.191 -0.391 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.849 -0.195 3.895 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.690 0.323 2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.985 -0.825 2.236 1.00 0.00 H new ATOM 109 N LEU A 7 1.711 -3.376 0.425 1.00 0.00 N ATOM 110 CA LEU A 7 2.159 -4.242 -0.702 1.00 0.00 C ATOM 111 C LEU A 7 3.675 -4.387 -0.645 1.00 0.00 C ATOM 112 O LEU A 7 4.374 -4.271 -1.632 1.00 0.00 O ATOM 113 CB LEU A 7 1.708 -3.546 -1.997 1.00 0.00 C ATOM 114 CG LEU A 7 2.029 -2.034 -2.019 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.949 -1.262 -1.257 1.00 0.00 C ATOM 116 CD2 LEU A 7 3.404 -1.742 -1.408 1.00 0.00 C ATOM 0 H LEU A 7 1.988 -2.397 0.356 1.00 0.00 H new ATOM 0 HA LEU A 7 1.731 -5.243 -0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.192 -4.026 -2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.634 -3.685 -2.121 1.00 0.00 H new ATOM 0 HG LEU A 7 2.047 -1.710 -3.060 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.181 -0.197 -1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.020 -1.431 -1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.915 -1.607 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.596 -0.670 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.422 -2.083 -0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.173 -2.266 -1.976 1.00 0.00 H new ATOM 128 N LYS A 8 4.176 -4.638 0.523 1.00 0.00 N ATOM 129 CA LYS A 8 5.628 -4.789 0.713 1.00 0.00 C ATOM 130 C LYS A 8 6.152 -5.971 -0.091 1.00 0.00 C ATOM 131 O LYS A 8 7.334 -6.125 -0.248 1.00 0.00 O ATOM 132 CB LYS A 8 5.815 -5.031 2.217 1.00 0.00 C ATOM 133 CG LYS A 8 4.829 -6.104 2.705 1.00 0.00 C ATOM 134 CD LYS A 8 4.038 -5.570 3.905 1.00 0.00 C ATOM 135 CE LYS A 8 2.545 -5.502 3.554 1.00 0.00 C ATOM 136 NZ LYS A 8 1.942 -6.710 4.177 1.00 0.00 N ATOM 0 H LYS A 8 3.622 -4.747 1.373 1.00 0.00 H new ATOM 0 HA LYS A 8 6.177 -3.911 0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.838 -5.348 2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.655 -4.103 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.147 -6.378 1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.370 -7.008 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.189 -6.217 4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.402 -4.580 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.091 -4.590 3.942 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.394 -5.499 2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.009 -6.890 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.561 -7.530 4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.834 -6.556 5.200 1.00 0.00 H new ATOM 150 N LYS A 9 5.266 -6.799 -0.587 1.00 0.00 N ATOM 151 CA LYS A 9 5.672 -7.997 -1.372 1.00 0.00 C ATOM 152 C LYS A 9 4.467 -8.902 -1.438 1.00 0.00 C ATOM 153 O LYS A 9 4.269 -9.622 -2.391 1.00 0.00 O ATOM 154 CB LYS A 9 6.798 -8.684 -0.589 1.00 0.00 C ATOM 155 CG LYS A 9 8.002 -8.913 -1.509 1.00 0.00 C ATOM 156 CD LYS A 9 8.472 -7.585 -2.113 1.00 0.00 C ATOM 157 CE LYS A 9 9.568 -6.980 -1.231 1.00 0.00 C ATOM 158 NZ LYS A 9 10.830 -7.617 -1.694 1.00 0.00 N ATOM 0 H LYS A 9 4.258 -6.689 -0.476 1.00 0.00 H new ATOM 0 HA LYS A 9 6.013 -7.751 -2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.090 -8.069 0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.448 -9.635 -0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.815 -9.372 -0.947 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.733 -9.607 -2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.851 -7.747 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.633 -6.894 -2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.610 -5.896 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.385 -7.187 -0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.628 -7.252 -1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.764 -8.648 -1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.981 -7.397 -2.699 1.00 0.00 H new ATOM 172 N VAL A 10 3.653 -8.831 -0.414 1.00 0.00 N ATOM 173 CA VAL A 10 2.417 -9.635 -0.365 1.00 0.00 C ATOM 174 C VAL A 10 1.776 -9.663 -1.757 1.00 0.00 C ATOM 175 O VAL A 10 2.045 -10.538 -2.557 1.00 0.00 O ATOM 176 CB VAL A 10 1.521 -8.904 0.654 1.00 0.00 C ATOM 177 CG1 VAL A 10 1.918 -9.320 2.066 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.686 -7.379 0.523 1.00 0.00 C ATOM 0 H VAL A 10 3.806 -8.235 0.400 1.00 0.00 H new ATOM 0 HA VAL A 10 2.585 -10.672 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 10 0.483 -9.170 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.286 -8.804 2.789 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.792 -10.397 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.961 -9.057 2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.046 -6.880 1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.725 -7.108 0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.404 -7.068 -0.483 1.00 0.00 H new ATOM 188 N LEU A 11 0.934 -8.711 -2.034 1.00 0.00 N ATOM 189 CA LEU A 11 0.235 -8.633 -3.340 1.00 0.00 C ATOM 190 C LEU A 11 -0.802 -7.517 -3.268 1.00 0.00 C ATOM 191 O LEU A 11 -1.966 -7.721 -3.562 1.00 0.00 O ATOM 192 CB LEU A 11 -0.459 -9.993 -3.500 1.00 0.00 C ATOM 193 CG LEU A 11 -1.587 -10.162 -2.465 1.00 0.00 C ATOM 194 CD1 LEU A 11 -2.224 -11.530 -2.648 1.00 0.00 C ATOM 195 CD2 LEU A 11 -1.039 -10.060 -1.038 1.00 0.00 C ATOM 0 H LEU A 11 0.695 -7.960 -1.386 1.00 0.00 H new ATOM 0 HA LEU A 11 0.904 -8.424 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.868 -10.080 -4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.271 -10.794 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.321 -9.371 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.024 -11.659 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.634 -11.609 -3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.471 -12.304 -2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.855 -10.183 -0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.296 -10.841 -0.877 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.576 -9.084 -0.895 1.00 0.00 H new ATOM 207 N LYS A 12 -0.414 -6.345 -2.826 1.00 0.00 N ATOM 208 CA LYS A 12 -1.409 -5.247 -2.675 1.00 0.00 C ATOM 209 C LYS A 12 -2.431 -5.682 -1.611 1.00 0.00 C ATOM 210 O LYS A 12 -3.573 -5.268 -1.620 1.00 0.00 O ATOM 211 CB LYS A 12 -2.050 -5.091 -4.062 1.00 0.00 C ATOM 212 CG LYS A 12 -1.390 -3.916 -4.775 1.00 0.00 C ATOM 213 CD LYS A 12 0.136 -4.064 -4.696 1.00 0.00 C ATOM 214 CE LYS A 12 0.794 -2.701 -4.923 1.00 0.00 C ATOM 215 NZ LYS A 12 0.520 -2.370 -6.349 1.00 0.00 N ATOM 0 H LYS A 12 0.543 -6.106 -2.566 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.981 -4.298 -2.352 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.923 -6.005 -4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.122 -4.921 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.710 -3.882 -5.816 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.700 -2.977 -4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.424 -4.461 -3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.482 -4.776 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.377 -1.946 -4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.865 -2.743 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.175 -1.627 -6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.652 -3.220 -6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.459 -2.033 -6.445 1.00 0.00 H new ATOM 229 N ALA A 13 -2.029 -6.582 -0.709 1.00 0.00 N ATOM 230 CA ALA A 13 -2.975 -7.111 0.403 1.00 0.00 C ATOM 231 C ALA A 13 -3.143 -5.846 1.314 1.00 0.00 C ATOM 232 O ALA A 13 -4.106 -5.313 1.764 1.00 0.00 O ATOM 233 CB ALA A 13 -2.066 -8.147 1.081 1.00 0.00 C ATOM 0 H ALA A 13 -1.090 -6.980 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.944 -7.530 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.602 -8.618 1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.776 -8.907 0.355 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.174 -7.652 1.465 1.00 0.00 H new HETATM 239 N NH2 A 14 -4.013 -6.279 2.359 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -4.802 5.109 4.475 1.00 0.00 N HETATM 244 CA DOA A 0 -5.583 3.717 4.718 1.00 0.00 C HETATM 245 C2 DOA A 0 -7.177 3.762 4.630 1.00 0.00 C HETATM 246 C3 DOA A 0 -7.809 4.506 3.389 1.00 0.00 C HETATM 247 C4 DOA A 0 -7.296 4.027 1.954 1.00 0.00 C HETATM 248 C5 DOA A 0 -6.933 5.187 0.931 1.00 0.00 C HETATM 249 C6 DOA A 0 -5.842 6.212 1.381 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.431 5.573 1.728 1.00 0.00 C HETATM 251 C8 DOA A 0 -3.455 5.424 0.460 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.956 6.806 -0.155 1.00 0.00 C HETATM 253 C10 DOA A 0 -1.493 6.772 -0.791 1.00 0.00 C HETATM 254 CA2 DOA A 0 -0.313 7.341 0.143 1.00 0.00 C HETATM 255 C DOA A 0 -0.414 6.998 1.638 1.00 0.00 C HETATM 256 O DOA A 0 -1.354 6.502 2.155 1.00 0.00 O HETATM 0 HA22 DOA A 0 0.637 6.961 -0.233 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -0.286 8.426 0.040 1.00 0.00 H new HETATM 0 H102 DOA A 0 -1.256 5.742 -1.057 1.00 0.00 H new HETATM 0 H101 DOA A 0 -1.506 7.345 -1.718 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -5.223 2.993 3.987 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -5.307 3.340 5.703 1.00 0.00 H new HETATM 0 H92 DOA A 0 -3.662 7.121 -0.923 1.00 0.00 H new HETATM 0 H91 DOA A 0 -2.978 7.564 0.628 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.585 4.836 0.754 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.972 4.861 -0.317 1.00 0.00 H new HETATM 0 H72 DOA A 0 -3.940 6.188 2.482 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.587 4.590 2.171 1.00 0.00 H new HETATM 0 H62 DOA A 0 -5.707 6.948 0.589 1.00 0.00 H new HETATM 0 H61 DOA A 0 -6.207 6.749 2.256 1.00 0.00 H new HETATM 0 H52 DOA A 0 -6.602 4.727 -0.000 1.00 0.00 H new HETATM 0 H51 DOA A 0 -7.846 5.739 0.707 1.00 0.00 H new HETATM 0 H42 DOA A 0 -6.414 3.401 2.094 1.00 0.00 H new HETATM 0 H41 DOA A 0 -8.065 3.398 1.505 1.00 0.00 H new HETATM 0 H32 DOA A 0 -8.891 4.381 3.427 1.00 0.00 H new HETATM 0 H31 DOA A 0 -7.608 5.573 3.488 1.00 0.00 H new HETATM 0 H22 DOA A 0 -7.545 2.736 4.632 1.00 0.00 H new HETATM 0 H21 DOA A 0 -7.552 4.237 5.536 1.00 0.00 H new HETATM 0 H2 DOA A 0 -3.783 5.137 4.520 1.00 0.00 H new HETATM 0 H DOA A 0 -5.327 5.961 4.277 1.00 0.00 H new