USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=5 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+ -161:sc= 0 (180deg=-0.0758) 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+ 160:sc= -0.114 (180deg=-0.712) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0.574 (180deg=0.521) USER MOD Single : A 12 LYS NZ :NH3+ -143:sc=-0.00987 (180deg=-0.287) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.445 7.452 1.307 1.00 0.00 N ATOM 2 CA ALA A 1 1.255 7.603 2.795 1.00 0.00 C ATOM 3 C ALA A 1 1.492 6.258 3.512 1.00 0.00 C ATOM 4 O ALA A 1 2.627 5.848 3.674 1.00 0.00 O ATOM 5 CB ALA A 1 -0.158 8.170 3.012 1.00 0.00 C ATOM 0 H2 ALA A 1 1.602 8.387 0.880 1.00 0.00 H new ATOM 0 HA ALA A 1 1.982 8.290 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.339 8.296 4.079 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.243 9.135 2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.894 7.481 2.598 1.00 0.00 H new ATOM 11 N LEU A 2 0.465 5.567 3.944 1.00 0.00 N ATOM 12 CA LEU A 2 0.686 4.259 4.642 1.00 0.00 C ATOM 13 C LEU A 2 0.182 3.096 3.781 1.00 0.00 C ATOM 14 O LEU A 2 -0.593 2.272 4.231 1.00 0.00 O ATOM 15 CB LEU A 2 -0.108 4.359 5.951 1.00 0.00 C ATOM 16 CG LEU A 2 0.718 3.773 7.103 1.00 0.00 C ATOM 17 CD1 LEU A 2 -0.094 3.833 8.396 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.075 2.314 6.797 1.00 0.00 C ATOM 0 H LEU A 2 -0.510 5.848 3.845 1.00 0.00 H new ATOM 0 HA LEU A 2 1.743 4.069 4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.354 5.400 6.160 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.052 3.821 5.857 1.00 0.00 H new ATOM 0 HG LEU A 2 1.634 4.353 7.217 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.493 3.416 9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.345 4.870 8.620 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.011 3.256 8.277 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.662 1.903 7.619 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.161 1.733 6.678 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.657 2.267 5.877 1.00 0.00 H new ATOM 30 N TRP A 3 0.618 3.020 2.548 1.00 0.00 N ATOM 31 CA TRP A 3 0.164 1.903 1.663 1.00 0.00 C ATOM 32 C TRP A 3 1.355 1.082 1.154 1.00 0.00 C ATOM 33 O TRP A 3 1.271 -0.119 1.046 1.00 0.00 O ATOM 34 CB TRP A 3 -0.582 2.577 0.524 1.00 0.00 C ATOM 35 CG TRP A 3 0.365 2.955 -0.545 1.00 0.00 C ATOM 36 CD1 TRP A 3 1.146 4.030 -0.527 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.656 2.252 -1.762 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.909 4.051 -1.674 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.637 2.968 -2.472 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.160 1.074 -2.309 1.00 0.00 C ATOM 41 CZ2 TRP A 3 2.114 2.529 -3.692 1.00 0.00 C ATOM 42 CZ3 TRP A 3 0.636 0.616 -3.542 1.00 0.00 C ATOM 43 CH2 TRP A 3 1.615 1.348 -4.232 1.00 0.00 C ATOM 0 H TRP A 3 1.266 3.680 2.117 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.473 1.195 2.193 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.342 1.904 0.127 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.101 3.462 0.891 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.178 4.769 0.260 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.588 4.777 -1.901 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.595 0.511 -1.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.866 3.096 -4.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.250 -0.301 -3.963 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.982 0.994 -5.184 1.00 0.00 H new ATOM 54 N LYS A 4 2.461 1.709 0.839 1.00 0.00 N ATOM 55 CA LYS A 4 3.635 0.952 0.359 1.00 0.00 C ATOM 56 C LYS A 4 3.980 -0.156 1.364 1.00 0.00 C ATOM 57 O LYS A 4 4.541 -1.176 1.011 1.00 0.00 O ATOM 58 CB LYS A 4 4.740 1.996 0.273 1.00 0.00 C ATOM 59 CG LYS A 4 5.588 1.739 -0.965 1.00 0.00 C ATOM 60 CD LYS A 4 4.684 1.809 -2.191 1.00 0.00 C ATOM 61 CE LYS A 4 4.912 0.575 -3.067 1.00 0.00 C ATOM 62 NZ LYS A 4 5.377 1.106 -4.381 1.00 0.00 N ATOM 0 H LYS A 4 2.592 2.719 0.897 1.00 0.00 H new ATOM 0 HA LYS A 4 3.473 0.458 -0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.308 2.996 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.362 1.957 1.167 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.385 2.479 -1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.066 0.761 -0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.640 1.861 -1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.894 2.715 -2.759 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.655 -0.089 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.995 -0.003 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.553 0.315 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.647 1.729 -4.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.256 1.645 -4.246 1.00 0.00 H new ATOM 76 N THR A 5 3.612 0.040 2.610 1.00 0.00 N ATOM 77 CA THR A 5 3.869 -0.989 3.656 1.00 0.00 C ATOM 78 C THR A 5 2.693 -1.993 3.723 1.00 0.00 C ATOM 79 O THR A 5 2.600 -2.785 4.638 1.00 0.00 O ATOM 80 CB THR A 5 4.009 -0.189 4.961 1.00 0.00 C ATOM 81 OG1 THR A 5 5.263 -0.479 5.560 1.00 0.00 O ATOM 82 CG2 THR A 5 2.887 -0.563 5.922 1.00 0.00 C ATOM 0 H THR A 5 3.140 0.880 2.945 1.00 0.00 H new ATOM 0 HA THR A 5 4.760 -1.584 3.455 1.00 0.00 H new ATOM 0 HB THR A 5 3.948 0.876 4.738 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.354 0.032 6.391 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.993 0.008 6.845 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.924 -0.336 5.463 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.940 -1.628 6.146 1.00 0.00 H new ATOM 90 N LEU A 6 1.809 -1.971 2.755 1.00 0.00 N ATOM 91 CA LEU A 6 0.659 -2.932 2.742 1.00 0.00 C ATOM 92 C LEU A 6 0.943 -3.998 1.684 1.00 0.00 C ATOM 93 O LEU A 6 0.697 -5.172 1.877 1.00 0.00 O ATOM 94 CB LEU A 6 -0.578 -2.114 2.352 1.00 0.00 C ATOM 95 CG LEU A 6 -0.620 -0.788 3.109 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.940 -0.084 2.798 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.500 -1.034 4.612 1.00 0.00 C ATOM 0 H LEU A 6 1.834 -1.324 1.967 1.00 0.00 H new ATOM 0 HA LEU A 6 0.509 -3.422 3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.569 -1.924 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.480 -2.688 2.566 1.00 0.00 H new ATOM 0 HG LEU A 6 0.215 -0.162 2.795 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.981 0.865 3.333 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.010 0.101 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.772 -0.715 3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.531 -0.081 5.140 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.327 -1.661 4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.444 -1.536 4.824 1.00 0.00 H new ATOM 109 N LEU A 7 1.505 -3.574 0.579 1.00 0.00 N ATOM 110 CA LEU A 7 1.880 -4.520 -0.516 1.00 0.00 C ATOM 111 C LEU A 7 3.400 -4.505 -0.682 1.00 0.00 C ATOM 112 O LEU A 7 3.921 -4.480 -1.783 1.00 0.00 O ATOM 113 CB LEU A 7 1.190 -4.047 -1.820 1.00 0.00 C ATOM 114 CG LEU A 7 1.058 -2.509 -1.931 1.00 0.00 C ATOM 115 CD1 LEU A 7 -0.037 -2.003 -0.986 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.392 -1.808 -1.612 1.00 0.00 C ATOM 0 H LEU A 7 1.723 -2.596 0.387 1.00 0.00 H new ATOM 0 HA LEU A 7 1.561 -5.536 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.756 -4.417 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.197 -4.493 -1.878 1.00 0.00 H new ATOM 0 HG LEU A 7 0.786 -2.270 -2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.121 -0.920 -1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.989 -2.463 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.218 -2.266 0.041 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.266 -0.729 -1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.700 -2.057 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.156 -2.142 -2.315 1.00 0.00 H new ATOM 128 N LYS A 8 4.110 -4.531 0.418 1.00 0.00 N ATOM 129 CA LYS A 8 5.601 -4.528 0.373 1.00 0.00 C ATOM 130 C LYS A 8 6.112 -5.702 -0.478 1.00 0.00 C ATOM 131 O LYS A 8 7.258 -5.735 -0.885 1.00 0.00 O ATOM 132 CB LYS A 8 6.072 -4.710 1.825 1.00 0.00 C ATOM 133 CG LYS A 8 5.285 -3.802 2.781 1.00 0.00 C ATOM 134 CD LYS A 8 4.673 -4.648 3.908 1.00 0.00 C ATOM 135 CE LYS A 8 3.218 -5.013 3.567 1.00 0.00 C ATOM 136 NZ LYS A 8 3.251 -6.454 3.187 1.00 0.00 N ATOM 0 H LYS A 8 3.712 -4.554 1.357 1.00 0.00 H new ATOM 0 HA LYS A 8 5.978 -3.605 -0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.948 -5.751 2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.136 -4.483 1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.943 -3.041 3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.499 -3.279 2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.259 -5.556 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.707 -4.095 4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.561 -4.847 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.840 -4.399 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.296 -6.857 3.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.581 -6.547 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.899 -6.965 3.820 1.00 0.00 H new ATOM 150 N LYS A 9 5.252 -6.660 -0.728 1.00 0.00 N ATOM 151 CA LYS A 9 5.614 -7.875 -1.531 1.00 0.00 C ATOM 152 C LYS A 9 4.435 -8.864 -1.513 1.00 0.00 C ATOM 153 O LYS A 9 4.315 -9.716 -2.373 1.00 0.00 O ATOM 154 CB LYS A 9 6.828 -8.498 -0.826 1.00 0.00 C ATOM 155 CG LYS A 9 7.710 -9.212 -1.854 1.00 0.00 C ATOM 156 CD LYS A 9 8.803 -8.259 -2.349 1.00 0.00 C ATOM 157 CE LYS A 9 8.367 -7.619 -3.673 1.00 0.00 C ATOM 158 NZ LYS A 9 8.635 -6.161 -3.510 1.00 0.00 N ATOM 0 H LYS A 9 4.286 -6.651 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 9 5.838 -7.629 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.401 -7.724 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.496 -9.204 -0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.162 -10.098 -1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.104 -9.552 -2.693 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.990 -7.486 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.738 -8.802 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.927 -8.031 -4.513 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.312 -7.806 -3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.238 -5.642 -4.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.193 -5.823 -2.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.661 -6.000 -3.465 1.00 0.00 H new ATOM 172 N VAL A 10 3.569 -8.750 -0.524 1.00 0.00 N ATOM 173 CA VAL A 10 2.389 -9.660 -0.402 1.00 0.00 C ATOM 174 C VAL A 10 1.314 -9.368 -1.469 1.00 0.00 C ATOM 175 O VAL A 10 0.204 -9.857 -1.359 1.00 0.00 O ATOM 176 CB VAL A 10 1.814 -9.343 0.987 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.901 -9.484 2.055 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.269 -7.906 1.002 1.00 0.00 C ATOM 0 H VAL A 10 3.638 -8.049 0.214 1.00 0.00 H new ATOM 0 HA VAL A 10 2.681 -10.701 -0.538 1.00 0.00 H new ATOM 0 HB VAL A 10 1.009 -10.045 1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.480 -9.257 3.035 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.283 -10.505 2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.715 -8.791 1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.861 -7.682 1.988 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.076 -7.209 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.483 -7.807 0.253 1.00 0.00 H new ATOM 188 N LEU A 11 1.617 -8.586 -2.488 1.00 0.00 N ATOM 189 CA LEU A 11 0.598 -8.272 -3.532 1.00 0.00 C ATOM 190 C LEU A 11 -0.732 -7.897 -2.861 1.00 0.00 C ATOM 191 O LEU A 11 -1.742 -8.553 -3.042 1.00 0.00 O ATOM 192 CB LEU A 11 0.479 -9.554 -4.362 1.00 0.00 C ATOM 193 CG LEU A 11 1.880 -10.081 -4.707 1.00 0.00 C ATOM 194 CD1 LEU A 11 1.764 -11.239 -5.695 1.00 0.00 C ATOM 195 CD2 LEU A 11 2.720 -8.958 -5.329 1.00 0.00 C ATOM 0 H LEU A 11 2.530 -8.155 -2.635 1.00 0.00 H new ATOM 0 HA LEU A 11 0.873 -7.424 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.077 -10.309 -3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.081 -9.356 -5.276 1.00 0.00 H new ATOM 0 HG LEU A 11 2.365 -10.430 -3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.759 -11.611 -5.938 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.176 -12.041 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.274 -10.893 -6.605 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.713 -9.338 -5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.235 -8.602 -6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.810 -8.135 -4.620 1.00 0.00 H new ATOM 207 N LYS A 12 -0.717 -6.843 -2.073 1.00 0.00 N ATOM 208 CA LYS A 12 -1.942 -6.383 -1.350 1.00 0.00 C ATOM 209 C LYS A 12 -2.431 -7.454 -0.364 1.00 0.00 C ATOM 210 O LYS A 12 -3.214 -8.321 -0.706 1.00 0.00 O ATOM 211 CB LYS A 12 -2.996 -6.110 -2.436 1.00 0.00 C ATOM 212 CG LYS A 12 -3.170 -4.601 -2.623 1.00 0.00 C ATOM 213 CD LYS A 12 -1.800 -3.964 -2.856 1.00 0.00 C ATOM 214 CE LYS A 12 -1.968 -2.532 -3.371 1.00 0.00 C ATOM 215 NZ LYS A 12 -2.309 -2.666 -4.817 1.00 0.00 N ATOM 0 H LYS A 12 0.112 -6.274 -1.900 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.743 -5.489 -0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.690 -6.569 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.947 -6.563 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.827 -4.400 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.642 -4.165 -1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.229 -3.960 -1.928 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.233 -4.554 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.756 -2.010 -2.829 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.052 -1.956 -3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.854 -1.900 -5.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.971 -3.584 -5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.340 -2.608 -4.937 1.00 0.00 H new ATOM 229 N ALA A 13 -1.972 -7.388 0.862 1.00 0.00 N ATOM 230 CA ALA A 13 -2.400 -8.384 1.891 1.00 0.00 C ATOM 231 C ALA A 13 -2.036 -7.877 3.292 1.00 0.00 C ATOM 232 O ALA A 13 -0.893 -7.937 3.705 1.00 0.00 O ATOM 233 CB ALA A 13 -1.626 -9.663 1.562 1.00 0.00 C ATOM 0 H ALA A 13 -1.315 -6.682 1.195 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.477 -8.553 1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.889 -10.442 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.881 -9.994 0.555 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.556 -9.465 1.618 1.00 0.00 H new HETATM 239 N NH2 A 14 -2.969 -7.364 4.047 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -3.842 5.148 3.821 1.00 0.00 N HETATM 244 CA DOA A 0 -3.365 6.421 4.681 1.00 0.00 C HETATM 245 C2 DOA A 0 -4.530 7.245 5.359 1.00 0.00 C HETATM 246 C3 DOA A 0 -5.027 8.496 4.536 1.00 0.00 C HETATM 247 C4 DOA A 0 -5.800 8.153 3.200 1.00 0.00 C HETATM 248 C5 DOA A 0 -4.891 8.048 1.889 1.00 0.00 C HETATM 249 C6 DOA A 0 -4.974 6.670 1.096 1.00 0.00 C HETATM 250 C7 DOA A 0 -3.670 5.760 1.175 1.00 0.00 C HETATM 251 C8 DOA A 0 -2.898 5.582 -0.201 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.260 6.915 -0.770 1.00 0.00 C HETATM 253 C10 DOA A 0 -0.904 6.713 -1.570 1.00 0.00 C HETATM 254 CA2 DOA A 0 0.393 7.177 -0.806 1.00 0.00 C HETATM 255 C DOA A 0 0.470 6.774 0.670 1.00 0.00 C HETATM 256 O DOA A 0 -0.437 6.316 1.304 1.00 0.00 O HETATM 0 HA22 DOA A 0 1.262 6.769 -1.322 1.00 0.00 H new HETATM 0 HA21 DOA A 0 0.463 8.263 -0.872 1.00 0.00 H new HETATM 0 H102 DOA A 0 -0.802 5.657 -1.822 1.00 0.00 H new HETATM 0 H101 DOA A 0 -0.969 7.260 -2.511 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -2.682 6.079 5.459 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -2.799 7.088 4.031 1.00 0.00 H new HETATM 0 H92 DOA A 0 -2.985 7.397 -1.426 1.00 0.00 H new HETATM 0 H91 DOA A 0 -2.078 7.598 0.060 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.108 4.843 -0.067 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.589 5.179 -0.942 1.00 0.00 H new HETATM 0 H72 DOA A 0 -2.986 6.192 1.906 1.00 0.00 H new HETATM 0 H71 DOA A 0 -3.953 4.775 1.547 1.00 0.00 H new HETATM 0 H62 DOA A 0 -5.819 6.099 1.480 1.00 0.00 H new HETATM 0 H61 DOA A 0 -5.184 6.885 0.048 1.00 0.00 H new HETATM 0 H52 DOA A 0 -5.171 8.853 1.210 1.00 0.00 H new HETATM 0 H51 DOA A 0 -3.853 8.219 2.175 1.00 0.00 H new HETATM 0 H42 DOA A 0 -6.323 7.206 3.336 1.00 0.00 H new HETATM 0 H41 DOA A 0 -6.560 8.916 3.034 1.00 0.00 H new HETATM 0 H32 DOA A 0 -5.679 9.095 5.172 1.00 0.00 H new HETATM 0 H31 DOA A 0 -4.165 9.116 4.290 1.00 0.00 H new HETATM 0 H22 DOA A 0 -5.377 6.579 5.526 1.00 0.00 H new HETATM 0 H21 DOA A 0 -4.193 7.584 6.339 1.00 0.00 H new HETATM 0 H2 DOA A 0 -3.152 4.563 3.351 1.00 0.00 H new HETATM 0 H DOA A 0 -4.835 4.926 3.746 1.00 0.00 H new