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 Single : A 1 ALA N :NH3+ -178:sc= 0 (180deg=-0.00708) 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+ -174:sc= -0.978 (180deg=-1.1) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -148:sc= -0.681 (180deg=-2.61!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.298 7.420 2.116 1.00 0.00 N ATOM 2 CA ALA A 1 -0.332 7.549 3.484 1.00 0.00 C ATOM 3 C ALA A 1 -0.423 6.180 4.169 1.00 0.00 C ATOM 4 O ALA A 1 -1.461 5.810 4.701 1.00 0.00 O ATOM 5 CB ALA A 1 -1.713 8.171 3.281 1.00 0.00 C ATOM 0 H1 ALA A 1 0.382 8.362 1.682 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.243 6.996 2.208 1.00 0.00 H new ATOM 0 HA ALA A 1 0.271 8.180 4.137 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.207 8.283 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.606 9.149 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.312 7.525 2.640 1.00 0.00 H new ATOM 11 N LEU A 2 0.665 5.437 4.153 1.00 0.00 N ATOM 12 CA LEU A 2 0.712 4.079 4.796 1.00 0.00 C ATOM 13 C LEU A 2 0.102 3.013 3.891 1.00 0.00 C ATOM 14 O LEU A 2 -0.854 2.352 4.249 1.00 0.00 O ATOM 15 CB LEU A 2 -0.083 4.199 6.104 1.00 0.00 C ATOM 16 CG LEU A 2 0.661 3.486 7.228 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.888 2.022 6.846 1.00 0.00 C ATOM 18 CD2 LEU A 2 2.012 4.172 7.455 1.00 0.00 C ATOM 0 H LEU A 2 1.539 5.722 3.712 1.00 0.00 H new ATOM 0 HA LEU A 2 1.742 3.772 4.979 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.225 5.249 6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.075 3.764 5.979 1.00 0.00 H new ATOM 0 HG LEU A 2 0.070 3.531 8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.420 1.514 7.651 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.074 1.535 6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.480 1.972 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.547 3.665 8.258 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.602 4.125 6.540 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.849 5.214 7.729 1.00 0.00 H new ATOM 30 N TRP A 3 0.649 2.824 2.721 1.00 0.00 N ATOM 31 CA TRP A 3 0.092 1.780 1.806 1.00 0.00 C ATOM 32 C TRP A 3 1.202 0.926 1.207 1.00 0.00 C ATOM 33 O TRP A 3 1.064 -0.263 1.083 1.00 0.00 O ATOM 34 CB TRP A 3 -0.604 2.545 0.698 1.00 0.00 C ATOM 35 CG TRP A 3 0.428 3.053 -0.230 1.00 0.00 C ATOM 36 CD1 TRP A 3 1.060 4.209 -0.082 1.00 0.00 C ATOM 37 CD2 TRP A 3 1.014 2.404 -1.374 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.987 4.347 -1.095 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.999 3.248 -1.917 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.782 1.176 -1.971 1.00 0.00 C ATOM 41 CZ2 TRP A 3 2.721 2.890 -3.046 1.00 0.00 C ATOM 42 CZ3 TRP A 3 1.510 0.796 -3.105 1.00 0.00 C ATOM 43 CH2 TRP A 3 2.486 1.652 -3.637 1.00 0.00 C ATOM 0 H TRP A 3 1.450 3.341 2.359 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.579 1.109 2.342 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.304 1.897 0.170 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.183 3.371 1.112 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.879 4.927 0.704 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.587 5.163 -1.217 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.038 0.510 -1.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.456 3.563 -3.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.320 -0.159 -3.572 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.054 1.351 -4.504 1.00 0.00 H new ATOM 54 N LYS A 4 2.293 1.523 0.807 1.00 0.00 N ATOM 55 CA LYS A 4 3.368 0.744 0.200 1.00 0.00 C ATOM 56 C LYS A 4 3.874 -0.271 1.221 1.00 0.00 C ATOM 57 O LYS A 4 4.490 -1.263 0.880 1.00 0.00 O ATOM 58 CB LYS A 4 4.402 1.770 -0.233 1.00 0.00 C ATOM 59 CG LYS A 4 4.819 2.635 0.948 1.00 0.00 C ATOM 60 CD LYS A 4 5.735 1.858 1.890 1.00 0.00 C ATOM 61 CE LYS A 4 6.657 0.926 1.090 1.00 0.00 C ATOM 62 NZ LYS A 4 7.878 0.772 1.931 1.00 0.00 N ATOM 0 H LYS A 4 2.471 2.525 0.883 1.00 0.00 H new ATOM 0 HA LYS A 4 3.069 0.155 -0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.274 1.264 -0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.992 2.397 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.332 3.527 0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.934 2.972 1.489 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.333 2.552 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.137 1.275 2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.181 -0.037 0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.900 1.352 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.555 0.147 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.314 1.704 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.618 0.357 2.849 1.00 0.00 H new ATOM 76 N THR A 5 3.534 -0.060 2.474 1.00 0.00 N ATOM 77 CA THR A 5 3.897 -1.027 3.525 1.00 0.00 C ATOM 78 C THR A 5 2.792 -2.099 3.586 1.00 0.00 C ATOM 79 O THR A 5 2.800 -2.966 4.431 1.00 0.00 O ATOM 80 CB THR A 5 3.970 -0.195 4.816 1.00 0.00 C ATOM 81 OG1 THR A 5 5.317 -0.144 5.260 1.00 0.00 O ATOM 82 CG2 THR A 5 3.095 -0.816 5.907 1.00 0.00 C ATOM 0 H THR A 5 3.015 0.755 2.802 1.00 0.00 H new ATOM 0 HA THR A 5 4.841 -1.544 3.354 1.00 0.00 H new ATOM 0 HB THR A 5 3.606 0.811 4.610 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.371 0.387 6.082 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.160 -0.213 6.813 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.060 -0.850 5.567 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.441 -1.828 6.119 1.00 0.00 H new ATOM 90 N LEU A 6 1.845 -2.031 2.677 1.00 0.00 N ATOM 91 CA LEU A 6 0.738 -3.021 2.626 1.00 0.00 C ATOM 92 C LEU A 6 1.046 -4.013 1.521 1.00 0.00 C ATOM 93 O LEU A 6 0.759 -5.181 1.633 1.00 0.00 O ATOM 94 CB LEU A 6 -0.512 -2.217 2.280 1.00 0.00 C ATOM 95 CG LEU A 6 -0.596 -0.980 3.168 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.969 -0.340 3.006 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.358 -1.374 4.622 1.00 0.00 C ATOM 0 H LEU A 6 1.799 -1.311 1.956 1.00 0.00 H new ATOM 0 HA LEU A 6 0.607 -3.568 3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.486 -1.921 1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.401 -2.834 2.415 1.00 0.00 H new ATOM 0 HG LEU A 6 0.169 -0.261 2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.035 0.545 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.116 -0.053 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.740 -1.053 3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.419 -0.488 5.254 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.115 -2.094 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.631 -1.823 4.720 1.00 0.00 H new ATOM 109 N LEU A 7 1.664 -3.548 0.467 1.00 0.00 N ATOM 110 CA LEU A 7 2.052 -4.465 -0.640 1.00 0.00 C ATOM 111 C LEU A 7 3.570 -4.490 -0.755 1.00 0.00 C ATOM 112 O LEU A 7 4.125 -4.562 -1.835 1.00 0.00 O ATOM 113 CB LEU A 7 1.413 -3.942 -1.938 1.00 0.00 C ATOM 114 CG LEU A 7 1.611 -2.426 -2.147 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.622 -1.646 -1.286 1.00 0.00 C ATOM 116 CD2 LEU A 7 3.044 -1.989 -1.802 1.00 0.00 C ATOM 0 H LEU A 7 1.916 -2.570 0.327 1.00 0.00 H new ATOM 0 HA LEU A 7 1.705 -5.481 -0.450 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.839 -4.478 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.346 -4.164 -1.925 1.00 0.00 H new ATOM 0 HG LEU A 7 1.434 -2.213 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.769 -0.577 -1.440 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.396 -1.916 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.785 -1.887 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.145 -0.916 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.254 -2.222 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.750 -2.519 -2.441 1.00 0.00 H new ATOM 128 N LYS A 8 4.244 -4.461 0.363 1.00 0.00 N ATOM 129 CA LYS A 8 5.725 -4.511 0.352 1.00 0.00 C ATOM 130 C LYS A 8 6.188 -5.744 -0.430 1.00 0.00 C ATOM 131 O LYS A 8 7.315 -5.834 -0.872 1.00 0.00 O ATOM 132 CB LYS A 8 6.136 -4.624 1.825 1.00 0.00 C ATOM 133 CG LYS A 8 5.237 -5.641 2.540 1.00 0.00 C ATOM 134 CD LYS A 8 4.287 -4.913 3.489 1.00 0.00 C ATOM 135 CE LYS A 8 2.860 -5.424 3.273 1.00 0.00 C ATOM 136 NZ LYS A 8 2.793 -6.718 3.998 1.00 0.00 N ATOM 0 H LYS A 8 3.823 -4.404 1.290 1.00 0.00 H new ATOM 0 HA LYS A 8 6.169 -3.636 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.179 -4.932 1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.057 -3.651 2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.667 -6.214 1.809 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.848 -6.352 3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.591 -5.078 4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.331 -3.838 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.126 -4.717 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.646 -5.556 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.878 -7.174 3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.562 -7.338 3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.892 -6.549 5.019 1.00 0.00 H new ATOM 150 N LYS A 9 5.295 -6.681 -0.599 1.00 0.00 N ATOM 151 CA LYS A 9 5.598 -7.940 -1.337 1.00 0.00 C ATOM 152 C LYS A 9 4.369 -8.865 -1.321 1.00 0.00 C ATOM 153 O LYS A 9 4.265 -9.777 -2.112 1.00 0.00 O ATOM 154 CB LYS A 9 6.760 -8.576 -0.570 1.00 0.00 C ATOM 155 CG LYS A 9 6.242 -9.307 0.674 1.00 0.00 C ATOM 156 CD LYS A 9 6.313 -10.815 0.440 1.00 0.00 C ATOM 157 CE LYS A 9 5.133 -11.499 1.132 1.00 0.00 C ATOM 158 NZ LYS A 9 5.439 -12.956 1.069 1.00 0.00 N ATOM 0 H LYS A 9 4.340 -6.623 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 9 5.850 -7.761 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.291 -9.275 -1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.475 -7.807 -0.277 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.838 -9.034 1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.215 -9.008 0.884 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.294 -11.028 -0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.253 -11.209 0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.031 -11.162 2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.194 -11.271 0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.673 -13.492 1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.523 -13.250 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.335 -13.144 1.563 1.00 0.00 H new ATOM 172 N VAL A 10 3.454 -8.640 -0.408 1.00 0.00 N ATOM 173 CA VAL A 10 2.238 -9.479 -0.298 1.00 0.00 C ATOM 174 C VAL A 10 1.208 -9.114 -1.369 1.00 0.00 C ATOM 175 O VAL A 10 0.057 -9.485 -1.251 1.00 0.00 O ATOM 176 CB VAL A 10 1.687 -9.128 1.084 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.803 -9.232 2.125 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.145 -7.695 1.064 1.00 0.00 C ATOM 0 H VAL A 10 3.509 -7.888 0.279 1.00 0.00 H new ATOM 0 HA VAL A 10 2.456 -10.539 -0.431 1.00 0.00 H new ATOM 0 HB VAL A 10 0.886 -9.821 1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.407 -8.981 3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.193 -10.250 2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.605 -8.539 1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.751 -7.441 2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.949 -7.006 0.806 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.349 -7.617 0.324 1.00 0.00 H new ATOM 188 N LEU A 11 1.595 -8.392 -2.401 1.00 0.00 N ATOM 189 CA LEU A 11 0.616 -8.011 -3.458 1.00 0.00 C ATOM 190 C LEU A 11 -0.684 -7.556 -2.796 1.00 0.00 C ATOM 191 O LEU A 11 -1.708 -8.196 -2.919 1.00 0.00 O ATOM 192 CB LEU A 11 0.399 -9.290 -4.272 1.00 0.00 C ATOM 193 CG LEU A 11 1.593 -9.513 -5.201 1.00 0.00 C ATOM 194 CD1 LEU A 11 2.868 -9.674 -4.375 1.00 0.00 C ATOM 195 CD2 LEU A 11 1.364 -10.778 -6.026 1.00 0.00 C ATOM 0 H LEU A 11 2.546 -8.055 -2.550 1.00 0.00 H new ATOM 0 HA LEU A 11 0.962 -7.192 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.280 -10.143 -3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.519 -9.211 -4.855 1.00 0.00 H new ATOM 0 HG LEU A 11 1.698 -8.654 -5.864 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.716 -9.833 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.035 -8.774 -3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.765 -10.531 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.214 -10.939 -6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.257 -11.633 -5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.457 -10.666 -6.620 1.00 0.00 H new ATOM 207 N LYS A 12 -0.626 -6.468 -2.065 1.00 0.00 N ATOM 208 CA LYS A 12 -1.821 -5.966 -1.347 1.00 0.00 C ATOM 209 C LYS A 12 -2.278 -7.014 -0.316 1.00 0.00 C ATOM 210 O LYS A 12 -3.034 -7.934 -0.677 1.00 0.00 O ATOM 211 CB LYS A 12 -2.872 -5.719 -2.444 1.00 0.00 C ATOM 212 CG LYS A 12 -3.044 -4.220 -2.658 1.00 0.00 C ATOM 213 CD LYS A 12 -1.666 -3.547 -2.700 1.00 0.00 C ATOM 214 CE LYS A 12 -1.776 -2.169 -3.362 1.00 0.00 C ATOM 215 NZ LYS A 12 -2.535 -2.395 -4.628 1.00 0.00 N ATOM 0 H LYS A 12 0.215 -5.905 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.636 -5.051 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.561 -6.196 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.823 -6.167 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.580 -4.034 -3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.644 -3.794 -1.854 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.272 -3.444 -1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.964 -4.171 -3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.295 -1.462 -2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.790 -1.751 -3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.210 -1.723 -5.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.374 -3.367 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.550 -2.253 -4.454 1.00 0.00 H new ATOM 229 N ALA A 13 -1.824 -6.883 0.946 1.00 0.00 N ATOM 230 CA ALA A 13 -2.236 -7.902 1.991 1.00 0.00 C ATOM 231 C ALA A 13 -2.019 -7.591 3.450 1.00 0.00 C ATOM 232 O ALA A 13 -2.928 -7.948 4.335 1.00 0.00 O ATOM 233 CB ALA A 13 -1.739 -9.236 1.496 1.00 0.00 C ATOM 0 H ALA A 13 -1.209 -6.139 1.275 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.324 -7.892 2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.008 -10.013 2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.194 -9.458 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.655 -9.203 1.387 1.00 0.00 H new HETATM 239 N NH2 A 14 -1.419 -6.357 3.518 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -5.446 5.091 2.995 1.00 0.00 N HETATM 244 CA DOA A 0 -5.989 6.522 3.467 1.00 0.00 C HETATM 245 C2 DOA A 0 -7.145 7.143 2.576 1.00 0.00 C HETATM 246 C3 DOA A 0 -6.659 8.130 1.424 1.00 0.00 C HETATM 247 C4 DOA A 0 -7.183 7.790 -0.036 1.00 0.00 C HETATM 248 C5 DOA A 0 -6.175 6.967 -0.915 1.00 0.00 C HETATM 249 C6 DOA A 0 -5.900 5.494 -0.417 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.542 5.288 0.359 1.00 0.00 C HETATM 251 C8 DOA A 0 -3.212 5.174 -0.566 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.569 6.552 -1.057 1.00 0.00 C HETATM 253 C10 DOA A 0 -1.012 6.517 -1.353 1.00 0.00 C HETATM 254 CA2 DOA A 0 -0.094 7.148 -0.222 1.00 0.00 C HETATM 255 C DOA A 0 -0.446 6.748 1.225 1.00 0.00 C HETATM 256 O DOA A 0 -1.480 6.303 1.582 1.00 0.00 O HETATM 0 HA22 DOA A 0 0.940 6.862 -0.417 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -0.145 8.234 -0.302 1.00 0.00 H new HETATM 0 H102 DOA A 0 -0.711 5.481 -1.507 1.00 0.00 H new HETATM 0 H101 DOA A 0 -0.824 7.045 -2.288 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -6.352 6.434 4.491 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -5.153 7.221 3.484 1.00 0.00 H new HETATM 0 H92 DOA A 0 -3.085 6.870 -1.963 1.00 0.00 H new HETATM 0 H91 DOA A 0 -2.759 7.311 -0.298 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.454 4.623 -0.009 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.457 4.579 -1.446 1.00 0.00 H new HETATM 0 H72 DOA A 0 -4.411 6.120 1.051 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.622 4.383 0.961 1.00 0.00 H new HETATM 0 H62 DOA A 0 -6.720 5.188 0.232 1.00 0.00 H new HETATM 0 H61 DOA A 0 -5.911 4.828 -1.280 1.00 0.00 H new HETATM 0 H52 DOA A 0 -6.558 6.924 -1.935 1.00 0.00 H new HETATM 0 H51 DOA A 0 -5.227 7.504 -0.953 1.00 0.00 H new HETATM 0 H42 DOA A 0 -8.114 7.230 0.047 1.00 0.00 H new HETATM 0 H41 DOA A 0 -7.417 8.722 -0.550 1.00 0.00 H new HETATM 0 H32 DOA A 0 -6.977 9.141 1.678 1.00 0.00 H new HETATM 0 H31 DOA A 0 -5.569 8.133 1.408 1.00 0.00 H new HETATM 0 H22 DOA A 0 -7.708 6.328 2.121 1.00 0.00 H new HETATM 0 H21 DOA A 0 -7.834 7.682 3.227 1.00 0.00 H new HETATM 0 H2 DOA A 0 -4.703 4.629 3.519 1.00 0.00 H new HETATM 0 H DOA A 0 -5.844 4.641 2.170 1.00 0.00 H new