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+ -111:sc= 0 (180deg=-0.0748) 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+ -167:sc= -0.483 (180deg=-0.99) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -148:sc= -0.132 (180deg=-1.13!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.529 7.527 2.074 1.00 0.00 N ATOM 2 CA ALA A 1 -0.156 7.619 3.409 1.00 0.00 C ATOM 3 C ALA A 1 -0.265 6.238 4.080 1.00 0.00 C ATOM 4 O ALA A 1 -1.318 5.848 4.553 1.00 0.00 O ATOM 5 CB ALA A 1 -1.538 8.230 3.137 1.00 0.00 C ATOM 0 H1 ALA A 1 1.461 7.986 2.129 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.651 6.527 1.814 1.00 0.00 H new ATOM 0 HA ALA A 1 0.413 8.237 4.103 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.086 8.322 4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.418 9.216 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.093 7.586 2.455 1.00 0.00 H new ATOM 11 N LEU A 2 0.833 5.515 4.127 1.00 0.00 N ATOM 12 CA LEU A 2 0.868 4.156 4.774 1.00 0.00 C ATOM 13 C LEU A 2 0.205 3.096 3.885 1.00 0.00 C ATOM 14 O LEU A 2 -0.724 2.420 4.288 1.00 0.00 O ATOM 15 CB LEU A 2 0.128 4.300 6.118 1.00 0.00 C ATOM 16 CG LEU A 2 0.822 3.456 7.199 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.794 1.975 6.806 1.00 0.00 C ATOM 18 CD2 LEU A 2 2.276 3.913 7.360 1.00 0.00 C ATOM 0 H LEU A 2 1.726 5.815 3.736 1.00 0.00 H new ATOM 0 HA LEU A 2 1.894 3.821 4.924 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.109 5.347 6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.908 3.981 6.007 1.00 0.00 H new ATOM 0 HG LEU A 2 0.293 3.588 8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.288 1.384 7.578 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.240 1.645 6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.314 1.840 5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.764 3.312 8.127 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.803 3.790 6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.297 4.962 7.654 1.00 0.00 H new ATOM 30 N TRP A 3 0.697 2.934 2.683 1.00 0.00 N ATOM 31 CA TRP A 3 0.126 1.899 1.765 1.00 0.00 C ATOM 32 C TRP A 3 1.242 1.030 1.178 1.00 0.00 C ATOM 33 O TRP A 3 1.079 -0.154 0.999 1.00 0.00 O ATOM 34 CB TRP A 3 -0.575 2.669 0.659 1.00 0.00 C ATOM 35 CG TRP A 3 0.442 3.148 -0.300 1.00 0.00 C ATOM 36 CD1 TRP A 3 1.147 4.263 -0.154 1.00 0.00 C ATOM 37 CD2 TRP A 3 0.912 2.516 -1.501 1.00 0.00 C ATOM 38 NE1 TRP A 3 2.020 4.387 -1.210 1.00 0.00 N ATOM 39 CE2 TRP A 3 1.911 3.325 -2.075 1.00 0.00 C ATOM 40 CE3 TRP A 3 0.558 1.336 -2.136 1.00 0.00 C ATOM 41 CZ2 TRP A 3 2.545 2.969 -3.257 1.00 0.00 C ATOM 42 CZ3 TRP A 3 1.193 0.962 -3.330 1.00 0.00 C ATOM 43 CH2 TRP A 3 2.186 1.781 -3.887 1.00 0.00 C ATOM 0 H TRP A 3 1.471 3.474 2.296 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.559 1.233 2.291 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.300 2.030 0.154 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.128 3.511 1.076 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.051 4.962 0.664 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.665 5.167 -1.335 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.208 0.704 -1.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.307 3.605 -3.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.916 0.041 -3.821 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.673 1.489 -4.806 1.00 0.00 H new ATOM 54 N LYS A 4 2.370 1.613 0.863 1.00 0.00 N ATOM 55 CA LYS A 4 3.473 0.826 0.289 1.00 0.00 C ATOM 56 C LYS A 4 3.925 -0.233 1.298 1.00 0.00 C ATOM 57 O LYS A 4 4.498 -1.245 0.938 1.00 0.00 O ATOM 58 CB LYS A 4 4.549 1.845 -0.046 1.00 0.00 C ATOM 59 CG LYS A 4 5.175 2.408 1.230 1.00 0.00 C ATOM 60 CD LYS A 4 5.369 3.928 1.095 1.00 0.00 C ATOM 61 CE LYS A 4 5.552 4.316 -0.383 1.00 0.00 C ATOM 62 NZ LYS A 4 6.392 5.546 -0.365 1.00 0.00 N ATOM 0 H LYS A 4 2.564 2.607 0.984 1.00 0.00 H new ATOM 0 HA LYS A 4 3.198 0.270 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.320 1.379 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.119 2.655 -0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.536 2.189 2.085 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.134 1.926 1.417 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.507 4.449 1.510 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.239 4.243 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.037 3.516 -0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.591 4.503 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.558 5.868 -1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.902 6.293 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.304 5.337 0.090 1.00 0.00 H new ATOM 76 N THR A 5 3.599 -0.032 2.555 1.00 0.00 N ATOM 77 CA THR A 5 3.924 -1.045 3.589 1.00 0.00 C ATOM 78 C THR A 5 2.768 -2.072 3.650 1.00 0.00 C ATOM 79 O THR A 5 2.734 -2.928 4.508 1.00 0.00 O ATOM 80 CB THR A 5 4.066 -0.248 4.896 1.00 0.00 C ATOM 81 OG1 THR A 5 5.393 -0.381 5.386 1.00 0.00 O ATOM 82 CG2 THR A 5 3.086 -0.770 5.944 1.00 0.00 C ATOM 0 H THR A 5 3.119 0.798 2.902 1.00 0.00 H new ATOM 0 HA THR A 5 4.836 -1.606 3.388 1.00 0.00 H new ATOM 0 HB THR A 5 3.846 0.801 4.697 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.487 0.128 6.218 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.198 -0.196 6.864 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.067 -0.666 5.573 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.293 -1.821 6.144 1.00 0.00 H new ATOM 90 N LEU A 6 1.832 -1.985 2.722 1.00 0.00 N ATOM 91 CA LEU A 6 0.683 -2.944 2.670 1.00 0.00 C ATOM 92 C LEU A 6 0.968 -3.958 1.568 1.00 0.00 C ATOM 93 O LEU A 6 0.693 -5.134 1.700 1.00 0.00 O ATOM 94 CB LEU A 6 -0.548 -2.113 2.301 1.00 0.00 C ATOM 95 CG LEU A 6 -0.605 -0.833 3.128 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.945 -0.147 2.873 1.00 0.00 C ATOM 97 CD2 LEU A 6 -0.451 -1.163 4.609 1.00 0.00 C ATOM 0 H LEU A 6 1.822 -1.276 1.989 1.00 0.00 H new ATOM 0 HA LEU A 6 0.531 -3.470 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.520 -1.865 1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.452 -2.699 2.468 1.00 0.00 H new ATOM 0 HG LEU A 6 0.208 -0.166 2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.001 0.771 3.458 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.036 0.092 1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.756 -0.814 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.493 -0.244 5.193 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.258 -1.827 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.508 -1.655 4.774 1.00 0.00 H new ATOM 109 N LEU A 7 1.553 -3.496 0.489 1.00 0.00 N ATOM 110 CA LEU A 7 1.922 -4.417 -0.629 1.00 0.00 C ATOM 111 C LEU A 7 3.447 -4.441 -0.769 1.00 0.00 C ATOM 112 O LEU A 7 3.989 -4.444 -1.860 1.00 0.00 O ATOM 113 CB LEU A 7 1.250 -3.893 -1.921 1.00 0.00 C ATOM 114 CG LEU A 7 1.398 -2.363 -2.128 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.362 -1.613 -1.291 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.807 -1.874 -1.758 1.00 0.00 C ATOM 0 H LEU A 7 1.791 -2.516 0.335 1.00 0.00 H new ATOM 0 HA LEU A 7 1.581 -5.434 -0.436 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.681 -4.410 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.190 -4.146 -1.896 1.00 0.00 H new ATOM 0 HG LEU A 7 1.233 -2.159 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.477 -0.540 -1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.640 -1.918 -1.593 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.509 -1.845 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.872 -0.798 -1.916 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.007 -2.099 -0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.543 -2.378 -2.384 1.00 0.00 H new ATOM 128 N LYS A 8 4.137 -4.471 0.347 1.00 0.00 N ATOM 129 CA LYS A 8 5.623 -4.506 0.337 1.00 0.00 C ATOM 130 C LYS A 8 6.140 -5.748 -0.408 1.00 0.00 C ATOM 131 O LYS A 8 7.313 -5.852 -0.713 1.00 0.00 O ATOM 132 CB LYS A 8 6.018 -4.569 1.821 1.00 0.00 C ATOM 133 CG LYS A 8 5.203 -5.667 2.528 1.00 0.00 C ATOM 134 CD LYS A 8 4.332 -5.046 3.629 1.00 0.00 C ATOM 135 CE LYS A 8 2.856 -5.407 3.388 1.00 0.00 C ATOM 136 NZ LYS A 8 2.664 -6.739 4.032 1.00 0.00 N ATOM 0 H LYS A 8 3.719 -4.473 1.278 1.00 0.00 H new ATOM 0 HA LYS A 8 6.049 -3.642 -0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.084 -4.776 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.837 -3.605 2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.574 -6.187 1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.875 -6.409 2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.650 -5.409 4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.455 -3.963 3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.193 -4.660 3.824 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.631 -5.450 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.758 -7.146 3.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.440 -7.373 3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.660 -6.627 5.066 1.00 0.00 H new ATOM 150 N LYS A 9 5.259 -6.680 -0.690 1.00 0.00 N ATOM 151 CA LYS A 9 5.635 -7.947 -1.400 1.00 0.00 C ATOM 152 C LYS A 9 4.431 -8.902 -1.393 1.00 0.00 C ATOM 153 O LYS A 9 4.317 -9.784 -2.224 1.00 0.00 O ATOM 154 CB LYS A 9 6.791 -8.548 -0.588 1.00 0.00 C ATOM 155 CG LYS A 9 7.120 -9.949 -1.109 1.00 0.00 C ATOM 156 CD LYS A 9 8.396 -10.455 -0.435 1.00 0.00 C ATOM 157 CE LYS A 9 8.043 -11.127 0.896 1.00 0.00 C ATOM 158 NZ LYS A 9 8.957 -12.302 0.996 1.00 0.00 N ATOM 0 H LYS A 9 4.270 -6.613 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 9 5.924 -7.774 -2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.670 -7.908 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.519 -8.597 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.293 -10.629 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.252 -9.925 -2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.907 -11.163 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.083 -9.626 -0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.188 -10.443 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.998 -11.438 0.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.772 -12.811 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.792 -12.939 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.944 -11.976 0.983 1.00 0.00 H new ATOM 172 N VAL A 10 3.535 -8.723 -0.445 1.00 0.00 N ATOM 173 CA VAL A 10 2.327 -9.596 -0.337 1.00 0.00 C ATOM 174 C VAL A 10 1.297 -9.300 -1.441 1.00 0.00 C ATOM 175 O VAL A 10 0.197 -9.819 -1.397 1.00 0.00 O ATOM 176 CB VAL A 10 1.722 -9.231 1.029 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.791 -9.323 2.121 1.00 0.00 C ATOM 178 CG2 VAL A 10 1.168 -7.799 0.981 1.00 0.00 C ATOM 0 H VAL A 10 3.596 -7.996 0.267 1.00 0.00 H new ATOM 0 HA VAL A 10 2.591 -10.649 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 10 0.917 -9.930 1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.351 -9.062 3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.181 -10.340 2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.603 -8.632 1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.740 -7.542 1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.974 -7.105 0.745 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.396 -7.733 0.214 1.00 0.00 H new ATOM 188 N LEU A 11 1.622 -8.470 -2.417 1.00 0.00 N ATOM 189 CA LEU A 11 0.638 -8.143 -3.491 1.00 0.00 C ATOM 190 C LEU A 11 -0.713 -7.818 -2.841 1.00 0.00 C ATOM 191 O LEU A 11 -1.710 -8.472 -3.088 1.00 0.00 O ATOM 192 CB LEU A 11 0.567 -9.401 -4.362 1.00 0.00 C ATOM 193 CG LEU A 11 1.984 -9.918 -4.649 1.00 0.00 C ATOM 194 CD1 LEU A 11 1.922 -11.010 -5.714 1.00 0.00 C ATOM 195 CD2 LEU A 11 2.869 -8.766 -5.145 1.00 0.00 C ATOM 0 H LEU A 11 2.528 -8.010 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 11 0.918 -7.277 -4.091 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.015 -10.171 -3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.055 -9.177 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 11 2.409 -10.327 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.928 -11.377 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.301 -11.832 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.492 -10.602 -6.629 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.873 -9.139 -5.347 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.446 -8.350 -6.059 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.917 -7.990 -4.382 1.00 0.00 H new ATOM 207 N LYS A 12 -0.719 -6.814 -1.986 1.00 0.00 N ATOM 208 CA LYS A 12 -1.951 -6.396 -1.250 1.00 0.00 C ATOM 209 C LYS A 12 -2.369 -7.472 -0.233 1.00 0.00 C ATOM 210 O LYS A 12 -2.288 -7.254 0.961 1.00 0.00 O ATOM 211 CB LYS A 12 -3.036 -6.172 -2.314 1.00 0.00 C ATOM 212 CG LYS A 12 -3.226 -4.672 -2.551 1.00 0.00 C ATOM 213 CD LYS A 12 -1.857 -4.011 -2.732 1.00 0.00 C ATOM 214 CE LYS A 12 -2.019 -2.603 -3.320 1.00 0.00 C ATOM 215 NZ LYS A 12 -2.552 -2.801 -4.701 1.00 0.00 N ATOM 0 H LYS A 12 0.106 -6.256 -1.766 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.783 -5.484 -0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.753 -6.664 -3.245 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.975 -6.620 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.842 -4.507 -3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.751 -4.223 -1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.343 -3.955 -1.772 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.237 -4.618 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.703 -2.004 -2.719 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.066 -2.075 -3.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.198 -2.045 -5.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.238 -3.723 -5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.591 -2.773 -4.679 1.00 0.00 H new ATOM 229 N ALA A 13 -2.808 -8.624 -0.695 1.00 0.00 N ATOM 230 CA ALA A 13 -3.230 -9.726 0.233 1.00 0.00 C ATOM 231 C ALA A 13 -4.439 -9.292 1.075 1.00 0.00 C ATOM 232 O ALA A 13 -4.299 -8.596 2.062 1.00 0.00 O ATOM 233 CB ALA A 13 -2.014 -10.011 1.124 1.00 0.00 C ATOM 0 H ALA A 13 -2.892 -8.849 -1.686 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.537 -10.617 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.257 -10.808 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.172 -10.318 0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.748 -9.110 1.676 1.00 0.00 H new HETATM 239 N NH2 A 14 -5.633 -9.681 0.722 1.00 0.00 N TER 242 NH2 A 14 HETATM 243 N DOA A 0 -4.928 4.684 3.123 1.00 0.00 N HETATM 244 CA DOA A 0 -6.173 3.666 2.975 1.00 0.00 C HETATM 245 C2 DOA A 0 -7.618 4.306 3.096 1.00 0.00 C HETATM 246 C3 DOA A 0 -8.393 4.536 1.733 1.00 0.00 C HETATM 247 C4 DOA A 0 -7.581 5.129 0.519 1.00 0.00 C HETATM 248 C5 DOA A 0 -6.840 6.487 0.815 1.00 0.00 C HETATM 249 C6 DOA A 0 -5.443 6.626 0.122 1.00 0.00 C HETATM 250 C7 DOA A 0 -4.271 5.642 0.577 1.00 0.00 C HETATM 251 C8 DOA A 0 -3.119 5.512 -0.523 1.00 0.00 C HETATM 252 C9 DOA A 0 -2.405 6.883 -0.877 1.00 0.00 C HETATM 253 C10 DOA A 0 -0.883 6.755 -1.303 1.00 0.00 C HETATM 254 CA2 DOA A 0 0.132 7.284 -0.229 1.00 0.00 C HETATM 255 C DOA A 0 -0.106 6.750 1.186 1.00 0.00 C HETATM 256 O DOA A 0 -1.103 6.180 1.526 1.00 0.00 O HETATM 0 HA22 DOA A 0 1.142 7.017 -0.539 1.00 0.00 H new HETATM 0 HA21 DOA A 0 0.083 8.373 -0.206 1.00 0.00 H new HETATM 0 H102 DOA A 0 -0.662 5.708 -1.511 1.00 0.00 H new HETATM 0 H101 DOA A 0 -0.730 7.303 -2.232 1.00 0.00 H new HETATM 0 HA2 DOA A 0 -6.098 3.171 2.007 1.00 0.00 H new HETATM 0 HA1 DOA A 0 -6.076 2.893 3.737 1.00 0.00 H new HETATM 0 H92 DOA A 0 -2.954 7.363 -1.687 1.00 0.00 H new HETATM 0 H91 DOA A 0 -2.470 7.543 -0.012 1.00 0.00 H new HETATM 0 H82 DOA A 0 -2.369 4.806 -0.167 1.00 0.00 H new HETATM 0 H81 DOA A 0 -3.546 5.091 -1.433 1.00 0.00 H new HETATM 0 H72 DOA A 0 -3.839 6.004 1.510 1.00 0.00 H new HETATM 0 H71 DOA A 0 -4.688 4.656 0.780 1.00 0.00 H new HETATM 0 H62 DOA A 0 -5.589 6.495 -0.950 1.00 0.00 H new HETATM 0 H61 DOA A 0 -5.097 7.648 0.274 1.00 0.00 H new HETATM 0 H52 DOA A 0 -7.476 7.312 0.492 1.00 0.00 H new HETATM 0 H51 DOA A 0 -6.709 6.588 1.892 1.00 0.00 H new HETATM 0 H42 DOA A 0 -6.844 4.392 0.200 1.00 0.00 H new HETATM 0 H41 DOA A 0 -8.264 5.280 -0.317 1.00 0.00 H new HETATM 0 H32 DOA A 0 -8.813 3.580 1.421 1.00 0.00 H new HETATM 0 H31 DOA A 0 -9.232 5.202 1.933 1.00 0.00 H new HETATM 0 H22 DOA A 0 -8.226 3.663 3.733 1.00 0.00 H new HETATM 0 H21 DOA A 0 -7.527 5.265 3.606 1.00 0.00 H new HETATM 0 H2 DOA A 0 -3.972 4.334 3.055 1.00 0.00 H new HETATM 0 H DOA A 0 -5.097 5.677 3.285 1.00 0.00 H new