USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ -177:sc= 0 (180deg=-0.00943) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -146:sc= -0.562 (180deg=-2.68!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.332 7.609 2.064 1.00 0.00 N ATOM 2 CA ALA A 1 0.162 7.739 3.578 1.00 0.00 C ATOM 3 C ALA A 1 0.602 6.444 4.286 1.00 0.00 C ATOM 4 O ALA A 1 1.711 6.362 4.784 1.00 0.00 O ATOM 5 CB ALA A 1 -1.310 8.074 3.839 1.00 0.00 C ATOM 0 H2 ALA A 1 0.079 8.509 1.608 1.00 0.00 H new ATOM 0 HA ALA A 1 0.793 8.531 3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.475 8.176 4.912 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.564 9.010 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.940 7.274 3.449 1.00 0.00 H new ATOM 11 N LEU A 2 -0.229 5.442 4.324 1.00 0.00 N ATOM 12 CA LEU A 2 0.168 4.168 4.978 1.00 0.00 C ATOM 13 C LEU A 2 -0.233 2.990 4.099 1.00 0.00 C ATOM 14 O LEU A 2 -1.059 2.178 4.470 1.00 0.00 O ATOM 15 CB LEU A 2 -0.587 4.139 6.305 1.00 0.00 C ATOM 16 CG LEU A 2 0.158 3.234 7.291 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.250 1.816 6.723 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.572 3.781 7.514 1.00 0.00 C ATOM 0 H LEU A 2 -1.169 5.451 3.929 1.00 0.00 H new ATOM 0 HA LEU A 2 1.245 4.100 5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.671 5.147 6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.602 3.772 6.151 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.382 3.211 8.237 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.781 1.176 7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.754 1.423 6.561 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.789 1.838 5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.104 3.139 8.215 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.107 3.804 6.565 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.512 4.791 7.921 1.00 0.00 H new ATOM 30 N TRP A 3 0.333 2.886 2.932 1.00 0.00 N ATOM 31 CA TRP A 3 -0.041 1.749 2.051 1.00 0.00 C ATOM 32 C TRP A 3 1.188 1.113 1.392 1.00 0.00 C ATOM 33 O TRP A 3 1.304 -0.089 1.357 1.00 0.00 O ATOM 34 CB TRP A 3 -0.988 2.354 1.025 1.00 0.00 C ATOM 35 CG TRP A 3 -0.217 2.930 -0.092 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.380 4.116 -0.071 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.073 2.340 -1.369 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.033 4.310 -1.273 1.00 0.00 N ATOM 39 CE2 TRP A 3 0.861 3.238 -2.113 1.00 0.00 C ATOM 40 CE3 TRP A 3 -0.282 1.127 -1.941 1.00 0.00 C ATOM 41 CZ2 TRP A 3 1.293 2.935 -3.393 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.147 0.807 -3.233 1.00 0.00 C ATOM 43 CH2 TRP A 3 0.932 1.717 -3.960 1.00 0.00 C ATOM 0 H TRP A 3 1.029 3.529 2.554 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.509 0.937 2.607 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.670 1.590 0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.599 3.126 1.492 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.359 4.815 0.752 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.574 5.143 -1.506 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.891 0.428 -1.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.903 3.635 -3.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.126 -0.141 -3.672 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.256 1.471 -4.960 1.00 0.00 H new ATOM 54 N LYS A 4 2.089 1.906 0.858 1.00 0.00 N ATOM 55 CA LYS A 4 3.300 1.369 0.188 1.00 0.00 C ATOM 56 C LYS A 4 3.855 0.142 0.919 1.00 0.00 C ATOM 57 O LYS A 4 4.456 -0.725 0.319 1.00 0.00 O ATOM 58 CB LYS A 4 4.289 2.520 0.238 1.00 0.00 C ATOM 59 CG LYS A 4 5.083 2.567 -1.061 1.00 0.00 C ATOM 60 CD LYS A 4 4.112 2.754 -2.226 1.00 0.00 C ATOM 61 CE LYS A 4 4.360 1.670 -3.278 1.00 0.00 C ATOM 62 NZ LYS A 4 5.123 2.353 -4.361 1.00 0.00 N ATOM 0 H LYS A 4 2.027 2.924 0.863 1.00 0.00 H new ATOM 0 HA LYS A 4 3.091 1.032 -0.827 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.760 3.461 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.964 2.396 1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.802 3.386 -1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.653 1.646 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.084 2.700 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.244 3.742 -2.668 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.926 0.837 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.422 1.262 -3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.331 1.674 -5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.557 3.137 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.014 2.726 -3.976 1.00 0.00 H new ATOM 76 N THR A 5 3.641 0.052 2.202 1.00 0.00 N ATOM 77 CA THR A 5 4.128 -1.130 2.947 1.00 0.00 C ATOM 78 C THR A 5 3.133 -2.276 2.801 1.00 0.00 C ATOM 79 O THR A 5 3.515 -3.376 2.538 1.00 0.00 O ATOM 80 CB THR A 5 4.256 -0.672 4.400 1.00 0.00 C ATOM 81 OG1 THR A 5 5.132 -1.548 5.093 1.00 0.00 O ATOM 82 CG2 THR A 5 2.890 -0.684 5.071 1.00 0.00 C ATOM 0 H THR A 5 3.149 0.748 2.762 1.00 0.00 H new ATOM 0 HA THR A 5 5.083 -1.499 2.573 1.00 0.00 H new ATOM 0 HB THR A 5 4.655 0.342 4.423 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.217 -1.256 6.025 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.990 -0.356 6.106 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.218 -0.010 4.540 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.482 -1.695 5.048 1.00 0.00 H new ATOM 90 N LEU A 6 1.866 -2.005 2.952 1.00 0.00 N ATOM 91 CA LEU A 6 0.811 -3.068 2.818 1.00 0.00 C ATOM 92 C LEU A 6 1.152 -4.016 1.672 1.00 0.00 C ATOM 93 O LEU A 6 0.955 -5.204 1.765 1.00 0.00 O ATOM 94 CB LEU A 6 -0.493 -2.331 2.499 1.00 0.00 C ATOM 95 CG LEU A 6 -0.629 -1.075 3.357 1.00 0.00 C ATOM 96 CD1 LEU A 6 -2.040 -0.510 3.222 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.329 -1.398 4.821 1.00 0.00 C ATOM 0 H LEU A 6 1.504 -1.076 3.167 1.00 0.00 H new ATOM 0 HA LEU A 6 0.734 -3.661 3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.514 -2.060 1.443 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.342 -2.991 2.676 1.00 0.00 H new ATOM 0 HG LEU A 6 0.089 -0.330 3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.133 0.386 3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.233 -0.258 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.763 -1.254 3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.430 -0.494 5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.031 -2.151 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.688 -1.780 4.908 1.00 0.00 H new ATOM 109 N LEU A 7 1.696 -3.494 0.609 1.00 0.00 N ATOM 110 CA LEU A 7 2.091 -4.371 -0.531 1.00 0.00 C ATOM 111 C LEU A 7 3.611 -4.476 -0.573 1.00 0.00 C ATOM 112 O LEU A 7 4.228 -4.424 -1.619 1.00 0.00 O ATOM 113 CB LEU A 7 1.553 -3.760 -1.845 1.00 0.00 C ATOM 114 CG LEU A 7 1.330 -2.236 -1.770 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.153 -1.915 -0.841 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.597 -1.527 -1.280 1.00 0.00 C ATOM 0 H LEU A 7 1.885 -2.500 0.479 1.00 0.00 H new ATOM 0 HA LEU A 7 1.671 -5.369 -0.407 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.254 -3.977 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.611 -4.245 -2.103 1.00 0.00 H new ATOM 0 HG LEU A 7 1.097 -1.875 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.007 -0.836 -0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.752 -2.388 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.365 -2.293 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.418 -0.453 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.858 -1.894 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.417 -1.729 -1.969 1.00 0.00 H new ATOM 128 N LYS A 8 4.209 -4.640 0.569 1.00 0.00 N ATOM 129 CA LYS A 8 5.679 -4.769 0.654 1.00 0.00 C ATOM 130 C LYS A 8 6.144 -6.022 -0.095 1.00 0.00 C ATOM 131 O LYS A 8 7.323 -6.238 -0.275 1.00 0.00 O ATOM 132 CB LYS A 8 5.985 -4.894 2.153 1.00 0.00 C ATOM 133 CG LYS A 8 5.060 -5.940 2.799 1.00 0.00 C ATOM 134 CD LYS A 8 4.358 -5.328 4.017 1.00 0.00 C ATOM 135 CE LYS A 8 2.836 -5.443 3.852 1.00 0.00 C ATOM 136 NZ LYS A 8 2.406 -6.426 4.879 1.00 0.00 N ATOM 0 H LYS A 8 3.726 -4.691 1.466 1.00 0.00 H new ATOM 0 HA LYS A 8 6.193 -3.920 0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.027 -5.181 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.851 -3.929 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.321 -6.282 2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.638 -6.813 3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.674 -5.840 4.926 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.643 -4.282 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.350 -4.479 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.573 -5.780 2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.375 -6.556 4.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.879 -7.336 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.662 -6.075 5.824 1.00 0.00 H new ATOM 150 N LYS A 9 5.212 -6.839 -0.524 1.00 0.00 N ATOM 151 CA LYS A 9 5.553 -8.097 -1.256 1.00 0.00 C ATOM 152 C LYS A 9 4.316 -8.999 -1.303 1.00 0.00 C ATOM 153 O LYS A 9 4.216 -9.897 -2.117 1.00 0.00 O ATOM 154 CB LYS A 9 6.672 -8.755 -0.438 1.00 0.00 C ATOM 155 CG LYS A 9 6.752 -10.245 -0.767 1.00 0.00 C ATOM 156 CD LYS A 9 7.805 -10.905 0.120 1.00 0.00 C ATOM 157 CE LYS A 9 7.149 -11.387 1.418 1.00 0.00 C ATOM 158 NZ LYS A 9 8.148 -11.099 2.485 1.00 0.00 N ATOM 0 H LYS A 9 4.212 -6.683 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 9 5.870 -7.915 -2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.625 -8.274 -0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.484 -8.619 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.782 -10.716 -0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.007 -10.383 -1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.262 -11.745 -0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.603 -10.197 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.211 -10.864 1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.917 -12.451 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.770 -11.402 3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.028 -11.616 2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.344 -10.078 2.510 1.00 0.00 H new ATOM 172 N VAL A 10 3.375 -8.759 -0.428 1.00 0.00 N ATOM 173 CA VAL A 10 2.136 -9.571 -0.386 1.00 0.00 C ATOM 174 C VAL A 10 1.197 -9.202 -1.534 1.00 0.00 C ATOM 175 O VAL A 10 0.063 -9.615 -1.545 1.00 0.00 O ATOM 176 CB VAL A 10 1.499 -9.191 0.954 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.545 -9.307 2.066 1.00 0.00 C ATOM 178 CG2 VAL A 10 0.997 -7.742 0.888 1.00 0.00 C ATOM 0 H VAL A 10 3.420 -8.018 0.271 1.00 0.00 H new ATOM 0 HA VAL A 10 2.336 -10.638 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 10 0.665 -9.861 1.161 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.093 -9.037 3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.911 -10.332 2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.376 -8.634 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.543 -7.470 1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.835 -7.076 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.256 -7.649 0.094 1.00 0.00 H new ATOM 188 N LEU A 11 1.645 -8.433 -2.498 1.00 0.00 N ATOM 189 CA LEU A 11 0.751 -8.047 -3.624 1.00 0.00 C ATOM 190 C LEU A 11 -0.608 -7.627 -3.072 1.00 0.00 C ATOM 191 O LEU A 11 -1.629 -8.209 -3.393 1.00 0.00 O ATOM 192 CB LEU A 11 0.633 -9.309 -4.478 1.00 0.00 C ATOM 193 CG LEU A 11 2.012 -9.958 -4.644 1.00 0.00 C ATOM 194 CD1 LEU A 11 1.962 -10.976 -5.779 1.00 0.00 C ATOM 195 CD2 LEU A 11 3.053 -8.881 -4.968 1.00 0.00 C ATOM 0 H LEU A 11 2.592 -8.058 -2.549 1.00 0.00 H new ATOM 0 HA LEU A 11 1.132 -7.207 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.055 -10.012 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.219 -9.060 -5.455 1.00 0.00 H new ATOM 0 HG LEU A 11 2.289 -10.460 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.942 -11.438 -5.897 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.225 -11.744 -5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.683 -10.474 -6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.032 -9.345 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.778 -8.376 -5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.091 -8.155 -4.156 1.00 0.00 H new ATOM 207 N LYS A 12 -0.617 -6.638 -2.210 1.00 0.00 N ATOM 208 CA LYS A 12 -1.894 -6.178 -1.597 1.00 0.00 C ATOM 209 C LYS A 12 -2.514 -7.259 -0.711 1.00 0.00 C ATOM 210 O LYS A 12 -3.641 -7.143 -0.273 1.00 0.00 O ATOM 211 CB LYS A 12 -2.804 -5.832 -2.773 1.00 0.00 C ATOM 212 CG LYS A 12 -2.893 -4.320 -2.917 1.00 0.00 C ATOM 213 CD LYS A 12 -1.482 -3.727 -2.902 1.00 0.00 C ATOM 214 CE LYS A 12 -1.505 -2.323 -3.510 1.00 0.00 C ATOM 215 NZ LYS A 12 -2.228 -2.468 -4.806 1.00 0.00 N ATOM 0 H LYS A 12 0.213 -6.129 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.737 -5.321 -0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.414 -6.273 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.797 -6.252 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.399 -4.061 -3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.485 -3.900 -2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.106 -3.685 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.803 -4.366 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.014 -1.618 -2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.495 -1.944 -3.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.826 -1.809 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.127 -3.443 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.236 -2.253 -4.667 1.00 0.00 H new ATOM 229 N ALA A 13 -1.821 -8.327 -0.461 1.00 0.00 N ATOM 230 CA ALA A 13 -2.458 -9.437 0.356 1.00 0.00 C ATOM 231 C ALA A 13 -2.122 -9.662 1.858 1.00 0.00 C ATOM 232 O ALA A 13 -1.796 -10.807 2.325 1.00 0.00 O ATOM 233 CB ALA A 13 -2.135 -10.723 -0.479 1.00 0.00 C ATOM 0 H ALA A 13 -0.864 -8.496 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.501 -9.147 0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.552 -11.597 0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.573 -10.631 -1.473 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.055 -10.837 -0.568 1.00 0.00 H new HETATM 239 N NH2 A 14 -2.417 -8.891 2.767 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -4.605 4.816 4.693 1.00 0.00 N HETATM 244 CA DOA A 0 -4.585 6.210 5.519 1.00 0.00 C HETATM 245 C2 DOA A 0 -6.005 6.852 5.885 1.00 0.00 C HETATM 246 C3 DOA A 0 -6.476 8.058 4.972 1.00 0.00 C HETATM 247 C4 DOA A 0 -6.244 7.906 3.422 1.00 0.00 C HETATM 248 C5 DOA A 0 -6.866 6.603 2.773 1.00 0.00 C HETATM 249 C6 DOA A 0 -6.075 6.073 1.542 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.683 5.413 1.871 1.00 0.00 C HETATM 251 C8 DOA A 0 -3.747 5.212 0.571 1.00 0.00 C HETATM 252 C9 DOA A 0 -3.278 6.564 -0.128 1.00 0.00 C HETATM 253 C10 DOA A 0 -1.877 6.495 -0.878 1.00 0.00 C HETATM 254 CA2 DOA A 0 -0.646 7.123 -0.087 1.00 0.00 C HETATM 255 C DOA A 0 -0.593 6.855 1.431 1.00 0.00 C HETATM 256 O DOA A 0 -1.448 6.335 2.057 1.00 0.00 O HETATM 0 HA22 DOA A 0 0.274 6.745 -0.532 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -0.655 8.202 -0.243 1.00 0.00 H new HETATM 0 H102 DOA A 0 -1.652 5.451 -1.096 1.00 0.00 H new HETATM 0 H101 DOA A 0 -1.971 7.008 -1.835 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -4.036 6.047 6.447 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -4.021 6.941 4.939 1.00 0.00 H new HETATM 0 H92 DOA A 0 -4.041 6.865 -0.846 1.00 0.00 H new HETATM 0 H91 DOA A 0 -3.227 7.346 0.630 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.863 4.644 0.861 1.00 0.00 H new HETATM 0 H81 DOA A 0 -4.288 4.610 -0.159 1.00 0.00 H new HETATM 0 H72 DOA A 0 -4.157 6.034 2.596 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.850 4.445 2.343 1.00 0.00 H new HETATM 0 H62 DOA A 0 -6.692 5.340 1.022 1.00 0.00 H new HETATM 0 H61 DOA A 0 -5.912 6.900 0.851 1.00 0.00 H new HETATM 0 H52 DOA A 0 -6.911 5.819 3.529 1.00 0.00 H new HETATM 0 H51 DOA A 0 -7.892 6.814 2.470 1.00 0.00 H new HETATM 0 H42 DOA A 0 -6.663 8.778 2.921 1.00 0.00 H new HETATM 0 H41 DOA A 0 -5.171 7.912 3.229 1.00 0.00 H new HETATM 0 H32 DOA A 0 -7.541 8.218 5.142 1.00 0.00 H new HETATM 0 H31 DOA A 0 -5.961 8.959 5.306 1.00 0.00 H new HETATM 0 H22 DOA A 0 -6.760 6.068 5.835 1.00 0.00 H new HETATM 0 H21 DOA A 0 -5.971 7.196 6.919 1.00 0.00 H new HETATM 0 H2 DOA A 0 -3.728 4.364 4.434 1.00 0.00 H new HETATM 0 H DOA A 0 -5.495 4.391 4.432 1.00 0.00 H new