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+ 180:sc= 0 (180deg=0) 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+ -172:sc= 0 (180deg=-0.0574) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= -0.0518 (180deg=-0.705) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.875 7.558 2.008 1.00 0.00 N ATOM 2 CA ALA A 1 -2.359 7.346 3.413 1.00 0.00 C ATOM 3 C ALA A 1 -1.920 5.994 4.007 1.00 0.00 C ATOM 4 O ALA A 1 -2.721 5.232 4.515 1.00 0.00 O ATOM 5 CB ALA A 1 -3.884 7.518 3.402 1.00 0.00 C ATOM 0 H2 ALA A 1 -2.202 8.483 1.664 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.902 8.084 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.274 7.371 4.409 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.134 8.522 3.059 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.328 6.784 2.730 1.00 0.00 H new ATOM 11 N LEU A 2 -0.630 5.734 3.988 1.00 0.00 N ATOM 12 CA LEU A 2 -0.061 4.475 4.594 1.00 0.00 C ATOM 13 C LEU A 2 -0.516 3.215 3.861 1.00 0.00 C ATOM 14 O LEU A 2 -1.515 2.602 4.194 1.00 0.00 O ATOM 15 CB LEU A 2 -0.538 4.462 6.056 1.00 0.00 C ATOM 16 CG LEU A 2 0.503 3.762 6.947 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.663 2.300 6.517 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.854 4.477 6.829 1.00 0.00 C ATOM 0 H LEU A 2 0.067 6.351 3.571 1.00 0.00 H new ATOM 0 HA LEU A 2 1.026 4.474 4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.698 5.483 6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.496 3.947 6.129 1.00 0.00 H new ATOM 0 HG LEU A 2 0.162 3.798 7.982 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.402 1.812 7.153 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.294 1.786 6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.995 2.260 5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.587 3.977 7.462 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.191 4.450 5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.746 5.514 7.148 1.00 0.00 H new ATOM 30 N TRP A 3 0.231 2.828 2.865 1.00 0.00 N ATOM 31 CA TRP A 3 -0.114 1.601 2.087 1.00 0.00 C ATOM 32 C TRP A 3 1.119 1.036 1.360 1.00 0.00 C ATOM 33 O TRP A 3 1.244 -0.154 1.202 1.00 0.00 O ATOM 34 CB TRP A 3 -1.143 2.081 1.096 1.00 0.00 C ATOM 35 CG TRP A 3 -0.446 2.789 0.014 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.117 4.000 0.115 1.00 0.00 C ATOM 37 CD2 TRP A 3 -0.197 2.326 -1.311 1.00 0.00 C ATOM 38 NE1 TRP A 3 0.666 4.334 -1.092 1.00 0.00 N ATOM 39 CE2 TRP A 3 0.507 3.322 -2.014 1.00 0.00 C ATOM 40 CE3 TRP A 3 -0.531 1.147 -1.959 1.00 0.00 C ATOM 41 CZ2 TRP A 3 0.875 3.148 -3.337 1.00 0.00 C ATOM 42 CZ3 TRP A 3 -0.163 0.956 -3.291 1.00 0.00 C ATOM 43 CH2 TRP A 3 0.540 1.960 -3.980 1.00 0.00 C ATOM 0 H TRP A 3 1.073 3.312 2.553 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.479 0.794 2.723 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.707 1.238 0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.859 2.743 1.583 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.135 4.613 1.004 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.134 5.220 -1.285 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.076 0.377 -1.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.414 3.922 -3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.419 0.035 -3.794 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.821 1.809 -5.012 1.00 0.00 H new ATOM 54 N LYS A 4 2.021 1.881 0.904 1.00 0.00 N ATOM 55 CA LYS A 4 3.229 1.407 0.185 1.00 0.00 C ATOM 56 C LYS A 4 3.874 0.226 0.922 1.00 0.00 C ATOM 57 O LYS A 4 4.492 -0.631 0.321 1.00 0.00 O ATOM 58 CB LYS A 4 4.137 2.628 0.171 1.00 0.00 C ATOM 59 CG LYS A 4 4.871 2.707 -1.162 1.00 0.00 C ATOM 60 CD LYS A 4 3.838 2.809 -2.283 1.00 0.00 C ATOM 61 CE LYS A 4 4.116 1.732 -3.335 1.00 0.00 C ATOM 62 NZ LYS A 4 5.018 2.379 -4.331 1.00 0.00 N ATOM 0 H LYS A 4 1.960 2.894 1.007 1.00 0.00 H new ATOM 0 HA LYS A 4 3.016 1.037 -0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.549 3.532 0.327 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.855 2.569 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.533 3.573 -1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.496 1.825 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.833 2.686 -1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.879 3.798 -2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.587 0.857 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.192 1.392 -3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.251 1.698 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.541 3.204 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.893 2.686 -3.859 1.00 0.00 H new ATOM 76 N THR A 5 3.696 0.161 2.215 1.00 0.00 N ATOM 77 CA THR A 5 4.244 -0.977 2.996 1.00 0.00 C ATOM 78 C THR A 5 3.247 -2.149 2.950 1.00 0.00 C ATOM 79 O THR A 5 3.644 -3.283 2.937 1.00 0.00 O ATOM 80 CB THR A 5 4.430 -0.447 4.420 1.00 0.00 C ATOM 81 OG1 THR A 5 5.180 -1.387 5.179 1.00 0.00 O ATOM 82 CG2 THR A 5 3.071 -0.235 5.072 1.00 0.00 C ATOM 0 H THR A 5 3.190 0.855 2.764 1.00 0.00 H new ATOM 0 HA THR A 5 5.190 -1.348 2.600 1.00 0.00 H new ATOM 0 HB THR A 5 4.963 0.503 4.385 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.302 -1.049 6.091 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.208 0.142 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.497 0.487 4.491 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.533 -1.182 5.107 1.00 0.00 H new ATOM 90 N LEU A 6 1.955 -1.863 2.911 1.00 0.00 N ATOM 91 CA LEU A 6 0.901 -2.946 2.853 1.00 0.00 C ATOM 92 C LEU A 6 1.186 -3.937 1.719 1.00 0.00 C ATOM 93 O LEU A 6 0.938 -5.118 1.845 1.00 0.00 O ATOM 94 CB LEU A 6 -0.420 -2.219 2.585 1.00 0.00 C ATOM 95 CG LEU A 6 -1.048 -1.748 3.899 1.00 0.00 C ATOM 96 CD1 LEU A 6 -0.031 -0.936 4.706 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.258 -0.871 3.577 1.00 0.00 C ATOM 0 H LEU A 6 1.582 -0.914 2.917 1.00 0.00 H new ATOM 0 HA LEU A 6 0.880 -3.521 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.246 -1.364 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.109 -2.884 2.064 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.355 -2.612 4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.487 -0.605 5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.837 -1.557 4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.282 -0.067 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.716 -0.528 4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.938 -0.010 2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.985 -1.449 3.006 1.00 0.00 H new ATOM 109 N LEU A 7 1.726 -3.465 0.627 1.00 0.00 N ATOM 110 CA LEU A 7 2.072 -4.385 -0.498 1.00 0.00 C ATOM 111 C LEU A 7 3.593 -4.488 -0.563 1.00 0.00 C ATOM 112 O LEU A 7 4.205 -4.388 -1.611 1.00 0.00 O ATOM 113 CB LEU A 7 1.490 -3.818 -1.823 1.00 0.00 C ATOM 114 CG LEU A 7 1.258 -2.290 -1.811 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.094 -1.926 -0.879 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.532 -1.549 -1.382 1.00 0.00 C ATOM 0 H LEU A 7 1.943 -2.482 0.464 1.00 0.00 H new ATOM 0 HA LEU A 7 1.647 -5.377 -0.344 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.169 -4.065 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.544 -4.316 -2.033 1.00 0.00 H new ATOM 0 HG LEU A 7 1.002 -1.980 -2.824 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.053 -0.846 -0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.816 -2.418 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.323 -2.256 0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.345 -0.475 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.819 -1.869 -0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.338 -1.776 -2.080 1.00 0.00 H new ATOM 128 N LYS A 8 4.196 -4.693 0.581 1.00 0.00 N ATOM 129 CA LYS A 8 5.670 -4.819 0.672 1.00 0.00 C ATOM 130 C LYS A 8 6.149 -6.047 -0.117 1.00 0.00 C ATOM 131 O LYS A 8 7.321 -6.194 -0.406 1.00 0.00 O ATOM 132 CB LYS A 8 5.960 -4.995 2.175 1.00 0.00 C ATOM 133 CG LYS A 8 5.087 -6.127 2.754 1.00 0.00 C ATOM 134 CD LYS A 8 4.412 -5.665 4.055 1.00 0.00 C ATOM 135 CE LYS A 8 2.893 -5.537 3.839 1.00 0.00 C ATOM 136 NZ LYS A 8 2.298 -6.734 4.498 1.00 0.00 N ATOM 0 H LYS A 8 3.710 -4.779 1.474 1.00 0.00 H new ATOM 0 HA LYS A 8 6.186 -3.954 0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.015 -5.225 2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.759 -4.063 2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.330 -6.420 2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.701 -7.007 2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.616 -6.378 4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.826 -4.707 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.510 -4.616 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.648 -5.510 2.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.283 -6.784 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.772 -7.593 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.423 -6.661 5.528 1.00 0.00 H new ATOM 150 N LYS A 9 5.229 -6.925 -0.451 1.00 0.00 N ATOM 151 CA LYS A 9 5.554 -8.176 -1.207 1.00 0.00 C ATOM 152 C LYS A 9 4.293 -9.053 -1.323 1.00 0.00 C ATOM 153 O LYS A 9 4.187 -9.892 -2.197 1.00 0.00 O ATOM 154 CB LYS A 9 6.623 -8.893 -0.377 1.00 0.00 C ATOM 155 CG LYS A 9 6.124 -9.130 1.055 1.00 0.00 C ATOM 156 CD LYS A 9 6.745 -10.415 1.608 1.00 0.00 C ATOM 157 CE LYS A 9 5.743 -11.568 1.475 1.00 0.00 C ATOM 158 NZ LYS A 9 6.452 -12.617 0.687 1.00 0.00 N ATOM 0 H LYS A 9 4.240 -6.821 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 9 5.905 -7.966 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.875 -9.846 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.536 -8.297 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.390 -8.284 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.037 -9.206 1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.661 -10.651 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.020 -10.277 2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.445 -11.945 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.834 -11.243 0.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.825 -13.437 0.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.717 -12.233 -0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.309 -12.914 1.196 1.00 0.00 H new ATOM 172 N VAL A 10 3.341 -8.856 -0.434 1.00 0.00 N ATOM 173 CA VAL A 10 2.076 -9.650 -0.449 1.00 0.00 C ATOM 174 C VAL A 10 1.163 -9.257 -1.627 1.00 0.00 C ATOM 175 O VAL A 10 0.025 -9.684 -1.681 1.00 0.00 O ATOM 176 CB VAL A 10 1.383 -9.282 0.876 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.356 -9.436 2.050 1.00 0.00 C ATOM 178 CG2 VAL A 10 0.893 -7.826 0.814 1.00 0.00 C ATOM 0 H VAL A 10 3.395 -8.164 0.313 1.00 0.00 H new ATOM 0 HA VAL A 10 2.279 -10.715 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 10 0.537 -9.953 1.025 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.850 -9.172 2.979 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.699 -10.469 2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.211 -8.777 1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.403 -7.567 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.743 -7.163 0.653 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.186 -7.715 -0.008 1.00 0.00 H new ATOM 188 N LEU A 11 1.635 -8.445 -2.560 1.00 0.00 N ATOM 189 CA LEU A 11 0.774 -8.024 -3.705 1.00 0.00 C ATOM 190 C LEU A 11 -0.601 -7.608 -3.169 1.00 0.00 C ATOM 191 O LEU A 11 -1.618 -8.168 -3.533 1.00 0.00 O ATOM 192 CB LEU A 11 0.686 -9.255 -4.609 1.00 0.00 C ATOM 193 CG LEU A 11 2.088 -9.847 -4.824 1.00 0.00 C ATOM 194 CD1 LEU A 11 2.037 -10.885 -5.943 1.00 0.00 C ATOM 195 CD2 LEU A 11 3.073 -8.732 -5.202 1.00 0.00 C ATOM 0 H LEU A 11 2.580 -8.062 -2.569 1.00 0.00 H new ATOM 0 HA LEU A 11 1.169 -7.170 -4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.032 -10.002 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.246 -8.982 -5.568 1.00 0.00 H new ATOM 0 HG LEU A 11 2.422 -10.322 -3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.031 -11.305 -6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.345 -11.681 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.698 -10.411 -6.864 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.065 -9.158 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.741 -8.250 -6.122 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.113 -7.995 -4.400 1.00 0.00 H new ATOM 207 N LYS A 12 -0.610 -6.633 -2.281 1.00 0.00 N ATOM 208 CA LYS A 12 -1.871 -6.138 -1.647 1.00 0.00 C ATOM 209 C LYS A 12 -2.481 -7.203 -0.720 1.00 0.00 C ATOM 210 O LYS A 12 -2.571 -7.000 0.476 1.00 0.00 O ATOM 211 CB LYS A 12 -2.824 -5.792 -2.799 1.00 0.00 C ATOM 212 CG LYS A 12 -2.879 -4.276 -2.982 1.00 0.00 C ATOM 213 CD LYS A 12 -1.457 -3.740 -3.140 1.00 0.00 C ATOM 214 CE LYS A 12 -1.496 -2.279 -3.596 1.00 0.00 C ATOM 215 NZ LYS A 12 -1.935 -2.314 -5.022 1.00 0.00 N ATOM 0 H LYS A 12 0.231 -6.151 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.680 -5.266 -1.022 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.485 -6.267 -3.720 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.821 -6.179 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.475 -4.024 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.363 -3.811 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.922 -3.820 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.911 -4.342 -3.867 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.188 -1.697 -2.987 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.516 -1.812 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.564 -1.480 -5.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.574 -3.177 -5.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.974 -2.309 -5.066 1.00 0.00 H new ATOM 229 N ALA A 13 -2.897 -8.331 -1.263 1.00 0.00 N ATOM 230 CA ALA A 13 -3.506 -9.427 -0.435 1.00 0.00 C ATOM 231 C ALA A 13 -4.871 -8.992 0.127 1.00 0.00 C ATOM 232 O ALA A 13 -5.903 -9.444 -0.328 1.00 0.00 O ATOM 233 CB ALA A 13 -2.505 -9.713 0.695 1.00 0.00 C ATOM 0 H ALA A 13 -2.838 -8.539 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.690 -10.321 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.894 -10.506 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.553 -10.027 0.267 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.357 -8.810 1.287 1.00 0.00 H new HETATM 239 N NH2 A 14 -4.928 -8.131 1.109 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -5.795 4.068 2.591 1.00 0.00 N HETATM 244 CA DOA A 0 -6.586 3.124 3.660 1.00 0.00 C HETATM 245 C2 DOA A 0 -6.181 1.547 3.755 1.00 0.00 C HETATM 246 C3 DOA A 0 -6.671 0.556 2.556 1.00 0.00 C HETATM 247 C4 DOA A 0 -5.579 0.133 1.408 1.00 0.00 C HETATM 248 C5 DOA A 0 -5.808 0.701 -0.103 1.00 0.00 C HETATM 249 C6 DOA A 0 -4.778 1.825 -0.651 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.935 3.301 -0.022 1.00 0.00 C HETATM 251 C8 DOA A 0 -4.535 4.521 -0.931 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.984 4.671 -1.103 1.00 0.00 C HETATM 253 C10 DOA A 0 -2.480 6.136 -1.435 1.00 0.00 C HETATM 254 CA2 DOA A 0 -1.745 6.854 -0.249 1.00 0.00 C HETATM 255 C DOA A 0 -2.509 6.836 1.070 1.00 0.00 C HETATM 256 O DOA A 0 -3.396 6.083 1.383 1.00 0.00 O HETATM 0 HA22 DOA A 0 -0.775 6.380 -0.099 1.00 0.00 H new HETATM 0 HA21 DOA A 0 -1.554 7.890 -0.530 1.00 0.00 H new HETATM 0 H102 DOA A 0 -1.805 6.090 -2.290 1.00 0.00 H new HETATM 0 H101 DOA A 0 -3.335 6.741 -1.736 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -6.453 3.561 4.650 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -7.650 3.180 3.428 1.00 0.00 H new HETATM 0 H92 DOA A 0 -2.499 4.336 -0.186 1.00 0.00 H new HETATM 0 H91 DOA A 0 -2.657 4.002 -1.899 1.00 0.00 H new HETATM 0 H82 DOA A 0 -4.994 4.402 -1.912 1.00 0.00 H new HETATM 0 H81 DOA A 0 -4.938 5.437 -0.499 1.00 0.00 H new HETATM 0 H72 DOA A 0 -5.975 3.431 0.278 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.334 3.346 0.886 1.00 0.00 H new HETATM 0 H62 DOA A 0 -3.762 1.479 -0.463 1.00 0.00 H new HETATM 0 H61 DOA A 0 -4.895 1.899 -1.732 1.00 0.00 H new HETATM 0 H52 DOA A 0 -5.775 -0.146 -0.788 1.00 0.00 H new HETATM 0 H51 DOA A 0 -6.815 1.115 -0.156 1.00 0.00 H new HETATM 0 H42 DOA A 0 -4.595 0.461 1.744 1.00 0.00 H new HETATM 0 H41 DOA A 0 -5.551 -0.955 1.356 1.00 0.00 H new HETATM 0 H32 DOA A 0 -7.046 -0.360 3.013 1.00 0.00 H new HETATM 0 H31 DOA A 0 -7.515 1.031 2.055 1.00 0.00 H new HETATM 0 H22 DOA A 0 -5.095 1.485 3.816 1.00 0.00 H new HETATM 0 H21 DOA A 0 -6.576 1.157 4.693 1.00 0.00 H new HETATM 0 H2 DOA A 0 -6.030 5.057 2.513 1.00 0.00 H new HETATM 0 H DOA A 0 -5.065 3.669 2.001 1.00 0.00 H new