USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (30 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 2 DBB HB3 : A 2 DBB CB : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBB H1 : A 2 DBB N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DBB HB3 : A 4 DBB CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DBB H1 : A 4 DBB N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 13 DBB HG2 : A 13 DBB CG : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB HB3 : A 13 DBB CB : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB H1 : A 13 DBB N : A 12 CYS C :(H bumps) USER MOD NoAdj-H: A 13 DBB H : A 13 DBB N : A 12 CYS C :(H bumps) USER MOD NoAdj-H: A 15 DBB HB3 : A 15 DBB CB : A 20 TEE SG :(H bumps) USER MOD NoAdj-H: A 15 DBB HB2 : A 15 DBB CB : A 20 TEE SG :(H bumps) USER MOD NoAdj-H: A 15 DBB H1 : A 15 DBB N : A 14 LEU C :(H bumps) USER MOD NoAdj-H: A 16 DHA H2 : A 16 DHA N : A 15 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DHA H : A 16 DHA N : A 15 DBB C :(H bumps) USER MOD NoAdj-H: A 20 TEE HN2 : A 20 TEE N : A 19 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -146:sc= 0.0779 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.563 7.781 -4.097 1.00 3.15 N ATOM 2 CA CYS A 1 2.222 8.213 -2.725 1.00 2.26 C ATOM 3 C CYS A 1 3.339 7.773 -1.757 1.00 1.98 C ATOM 4 O CYS A 1 4.494 7.704 -2.173 1.00 2.33 O ATOM 5 CB CYS A 1 0.865 7.597 -2.380 1.00 2.34 C ATOM 6 SG CYS A 1 -0.110 8.573 -1.218 1.00 1.91 S ATOM 0 H1 CYS A 1 2.214 8.484 -4.779 1.00 3.15 H new ATOM 0 H2 CYS A 1 3.595 7.694 -4.187 1.00 3.15 H new ATOM 0 H3 CYS A 1 2.120 6.860 -4.291 1.00 3.15 H new ATOM 0 HA CYS A 1 2.147 9.297 -2.642 1.00 2.26 H new ATOM 0 HB2 CYS A 1 0.293 7.466 -3.298 1.00 2.34 H new ATOM 0 HB3 CYS A 1 1.025 6.604 -1.960 1.00 2.34 H new HETATM 13 N DBB A 2 3.036 7.431 -0.491 1.00 1.75 N HETATM 14 CA DBB A 2 1.692 7.479 0.068 1.00 1.40 C HETATM 15 C DBB A 2 1.688 6.939 1.488 1.00 1.07 C HETATM 16 O DBB A 2 2.679 7.064 2.212 1.00 1.04 O HETATM 17 CB DBB A 2 1.116 8.909 0.060 1.00 1.37 C HETATM 18 CG DBB A 2 2.144 9.895 0.581 1.00 2.04 C HETATM 0 HG3 DBB A 2 2.419 9.629 1.602 1.00 2.04 H new HETATM 0 HG2 DBB A 2 3.030 9.866 -0.053 1.00 2.04 H new HETATM 0 HG1 DBB A 2 1.723 10.900 0.569 1.00 2.04 H new HETATM 0 HB2 DBB A 2 0.218 8.950 0.677 1.00 1.37 H new HETATM 0 HA DBB A 2 1.060 6.855 -0.563 1.00 1.40 H new HETATM 0 H DBB A 2 3.808 7.068 0.068 1.00 1.75 H new ATOM 25 N PHE A 3 0.594 6.292 1.857 1.00 0.92 N ATOM 26 CA PHE A 3 0.475 5.665 3.161 1.00 0.68 C ATOM 27 C PHE A 3 1.483 4.527 3.294 1.00 0.63 C ATOM 28 O PHE A 3 1.406 3.524 2.582 1.00 0.81 O ATOM 29 CB PHE A 3 -0.947 5.139 3.376 1.00 0.75 C ATOM 30 CG PHE A 3 -1.219 4.668 4.777 1.00 0.72 C ATOM 31 CD1 PHE A 3 -0.963 5.491 5.862 1.00 0.68 C ATOM 32 CD2 PHE A 3 -1.738 3.405 5.009 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.223 5.063 7.151 1.00 0.82 C ATOM 34 CE2 PHE A 3 -2.003 2.974 6.295 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.740 3.803 7.367 1.00 0.98 C ATOM 0 H PHE A 3 -0.230 6.188 1.265 1.00 0.92 H new ATOM 0 HA PHE A 3 0.687 6.413 3.925 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -1.657 5.927 3.124 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -1.127 4.315 2.685 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.556 6.478 5.699 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -1.938 2.749 4.175 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -1.021 5.715 7.988 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.415 1.990 6.461 1.00 1.03 H new ATOM 0 HZ PHE A 3 -1.939 3.465 8.373 1.00 0.98 H new HETATM 45 N DBB A 4 2.466 4.730 4.149 1.00 0.58 N HETATM 46 CA DBB A 4 3.517 3.749 4.378 1.00 0.66 C HETATM 47 C DBB A 4 4.869 4.445 4.520 1.00 0.86 C HETATM 48 O DBB A 4 4.936 5.675 4.593 1.00 1.45 O HETATM 49 CB DBB A 4 3.246 2.901 5.649 1.00 0.60 C HETATM 50 CG DBB A 4 2.224 3.565 6.561 1.00 1.01 C HETATM 0 HG3 DBB A 4 2.595 4.541 6.873 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.283 3.689 6.024 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.061 2.941 7.440 1.00 1.01 H new HETATM 0 HB2 DBB A 4 4.178 2.753 6.194 1.00 0.60 H new HETATM 0 HA DBB A 4 3.530 3.083 3.515 1.00 0.66 H new HETATM 0 H DBB A 4 2.696 5.723 4.105 1.00 0.58 H new ATOM 57 N LEU A 5 5.936 3.652 4.494 1.00 0.75 N ATOM 58 CA LEU A 5 7.304 4.162 4.583 1.00 0.89 C ATOM 59 C LEU A 5 8.365 3.042 4.488 1.00 0.83 C ATOM 60 O LEU A 5 9.438 3.278 3.933 1.00 1.18 O ATOM 61 CB LEU A 5 7.537 4.983 5.871 1.00 1.24 C ATOM 62 CG LEU A 5 7.403 4.232 7.205 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.345 4.825 8.240 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.972 4.290 7.721 1.00 1.76 C ATOM 0 H LEU A 5 5.879 2.637 4.411 1.00 0.75 H new ATOM 0 HA LEU A 5 7.423 4.819 3.721 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.537 5.414 5.823 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.832 5.814 5.877 1.00 1.24 H new ATOM 0 HG LEU A 5 7.668 3.189 7.032 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.240 4.284 9.180 1.00 2.45 H new ATOM 0 HD12 LEU A 5 9.373 4.742 7.886 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.099 5.875 8.397 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.904 3.751 8.666 1.00 1.76 H new ATOM 0 HD22 LEU A 5 5.682 5.330 7.874 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.304 3.831 6.993 1.00 1.76 H new ATOM 76 N PRO A 6 8.139 1.823 5.061 1.00 0.96 N ATOM 77 CA PRO A 6 9.149 0.767 5.070 1.00 1.54 C ATOM 78 C PRO A 6 9.024 -0.169 3.868 1.00 2.01 C ATOM 79 O PRO A 6 8.467 0.207 2.833 1.00 1.95 O ATOM 80 CB PRO A 6 8.852 0.011 6.382 1.00 2.00 C ATOM 81 CG PRO A 6 7.593 0.608 6.933 1.00 1.83 C ATOM 82 CD PRO A 6 6.965 1.377 5.810 1.00 1.07 C ATOM 0 HA PRO A 6 10.162 1.165 5.009 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.728 -1.056 6.197 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.675 0.119 7.088 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.920 -0.169 7.296 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.810 1.261 7.778 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.307 0.753 5.205 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.368 2.214 6.171 1.00 1.07 H new ATOM 90 N GLY A 7 9.580 -1.369 3.993 1.00 2.70 N ATOM 91 CA GLY A 7 9.563 -2.318 2.898 1.00 3.34 C ATOM 92 C GLY A 7 9.365 -3.742 3.370 1.00 4.03 C ATOM 93 O GLY A 7 10.005 -4.663 2.861 1.00 4.79 O ATOM 0 H GLY A 7 10.044 -1.702 4.838 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.765 -2.054 2.205 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.500 -2.248 2.346 1.00 3.34 H new ATOM 97 N GLY A 8 8.512 -3.920 4.372 1.00 4.04 N ATOM 98 CA GLY A 8 8.240 -5.246 4.892 1.00 4.78 C ATOM 99 C GLY A 8 7.448 -6.086 3.911 1.00 4.38 C ATOM 100 O GLY A 8 8.012 -6.656 2.977 1.00 4.63 O ATOM 0 H GLY A 8 8.003 -3.167 4.835 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.181 -5.746 5.121 1.00 4.78 H new ATOM 0 HA3 GLY A 8 7.687 -5.163 5.828 1.00 4.78 H new ATOM 104 N GLY A 9 6.132 -6.055 4.044 1.00 3.95 N ATOM 105 CA GLY A 9 5.283 -6.711 3.073 1.00 3.48 C ATOM 106 C GLY A 9 5.085 -5.836 1.858 1.00 2.20 C ATOM 107 O GLY A 9 4.139 -5.045 1.806 1.00 2.33 O ATOM 0 H GLY A 9 5.637 -5.589 4.805 1.00 3.95 H new ATOM 0 HA2 GLY A 9 5.729 -7.660 2.775 1.00 3.48 H new ATOM 0 HA3 GLY A 9 4.317 -6.940 3.523 1.00 3.48 H new ATOM 111 N GLY A 10 6.070 -5.854 0.965 1.00 1.34 N ATOM 112 CA GLY A 10 6.087 -4.926 -0.149 1.00 0.67 C ATOM 113 C GLY A 10 6.450 -3.528 0.306 1.00 0.58 C ATOM 114 O GLY A 10 7.628 -3.170 0.367 1.00 0.84 O ATOM 0 H GLY A 10 6.860 -6.499 0.995 1.00 1.34 H new ATOM 0 HA2 GLY A 10 6.804 -5.265 -0.897 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.108 -4.912 -0.629 1.00 0.67 H new ATOM 118 N VAL A 11 5.449 -2.801 0.766 1.00 0.40 N ATOM 119 CA VAL A 11 5.654 -1.491 1.365 1.00 0.36 C ATOM 120 C VAL A 11 4.964 -1.409 2.717 1.00 0.46 C ATOM 121 O VAL A 11 5.585 -1.620 3.758 1.00 1.11 O ATOM 122 CB VAL A 11 5.142 -0.344 0.457 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.259 0.146 -0.453 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.943 -0.790 -0.375 1.00 0.55 C ATOM 0 H VAL A 11 4.474 -3.098 0.736 1.00 0.40 H new ATOM 0 HA VAL A 11 6.730 -1.367 1.491 1.00 0.36 H new ATOM 0 HB VAL A 11 4.821 0.475 1.100 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.886 0.952 -1.086 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.087 0.514 0.153 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.605 -0.676 -1.079 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.607 0.036 -1.001 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.231 -1.630 -1.007 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.133 -1.095 0.288 1.00 0.55 H new ATOM 134 N CYS A 12 3.707 -1.011 2.685 1.00 0.33 N ATOM 135 CA CYS A 12 2.927 -0.762 3.871 1.00 0.28 C ATOM 136 C CYS A 12 1.501 -0.474 3.435 1.00 0.27 C ATOM 137 O CYS A 12 1.170 0.655 3.079 1.00 0.54 O ATOM 138 CB CYS A 12 3.541 0.429 4.602 1.00 0.38 C ATOM 139 SG CYS A 12 2.461 1.287 5.745 1.00 0.40 S ATOM 0 H CYS A 12 3.195 -0.850 1.817 1.00 0.33 H new ATOM 0 HA CYS A 12 2.922 -1.617 4.548 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.416 0.082 5.151 1.00 0.38 H new ATOM 0 HB3 CYS A 12 3.894 1.144 3.859 1.00 0.38 H new HETATM 144 N DBB A 13 0.759 -1.536 3.171 1.00 0.29 N HETATM 145 CA DBB A 13 -0.523 -1.394 2.522 1.00 0.29 C HETATM 146 C DBB A 13 -0.511 -2.079 1.171 1.00 0.29 C HETATM 147 O DBB A 13 -1.161 -1.617 0.235 1.00 0.29 O HETATM 148 CB DBB A 13 -1.698 -1.966 3.359 1.00 0.30 C HETATM 149 CG DBB A 13 -1.248 -2.356 4.761 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.470 -3.117 4.695 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.097 -2.752 5.318 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -2.115 -2.837 2.854 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.685 -0.322 2.409 1.00 0.29 H new ATOM 156 N LEU A 14 0.201 -3.195 1.080 1.00 0.32 N ATOM 157 CA LEU A 14 0.249 -3.967 -0.137 1.00 0.35 C ATOM 158 C LEU A 14 -1.074 -4.715 -0.325 1.00 0.30 C ATOM 159 O LEU A 14 -1.173 -5.921 -0.094 1.00 0.38 O ATOM 160 CB LEU A 14 1.431 -4.933 -0.080 1.00 0.45 C ATOM 161 CG LEU A 14 1.505 -5.923 -1.231 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.756 -5.202 -2.547 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.576 -6.971 -0.974 1.00 0.63 C ATOM 0 H LEU A 14 0.754 -3.581 1.845 1.00 0.32 H new ATOM 0 HA LEU A 14 0.388 -3.306 -0.993 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.354 -4.354 -0.058 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.382 -5.489 0.856 1.00 0.45 H new ATOM 0 HG LEU A 14 0.544 -6.433 -1.303 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.805 -5.930 -3.357 1.00 0.51 H new ATOM 0 HD12 LEU A 14 0.944 -4.501 -2.738 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.699 -4.658 -2.490 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.611 -7.669 -1.811 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.545 -6.483 -0.868 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.341 -7.514 -0.059 1.00 0.63 H new HETATM 175 N DBB A 15 -2.120 -3.941 -0.550 1.00 0.24 N HETATM 176 CA DBB A 15 -3.468 -4.463 -0.620 1.00 0.31 C HETATM 177 C DBB A 15 -4.431 -3.383 -0.168 1.00 0.21 C HETATM 178 O DBB A 15 -3.996 -2.345 0.343 1.00 0.20 O HETATM 179 CB DBB A 15 -3.836 -4.896 -2.053 1.00 0.52 C HETATM 180 CG DBB A 15 -4.376 -6.311 -2.049 1.00 1.08 C HETATM 0 HG3 DBB A 15 -3.618 -6.988 -1.655 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -5.266 -6.359 -1.422 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -4.632 -6.605 -3.067 1.00 1.08 H new HETATM 0 HA DBB A 15 -3.532 -5.339 0.025 1.00 0.31 H new HETATM 0 H DBB A 15 -1.959 -2.985 -0.233 1.00 0.24 H new HETATM 187 N DHA A 16 -5.717 -3.582 -0.429 1.00 0.22 N HETATM 188 CA DHA A 16 -6.623 -2.599 -0.138 1.00 0.26 C HETATM 189 CB DHA A 16 -7.305 -2.038 -1.140 1.00 0.40 C HETATM 190 C DHA A 16 -6.828 -2.156 1.189 1.00 0.25 C HETATM 191 O DHA A 16 -7.515 -1.163 1.422 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.032 -1.253 -0.932 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.135 -2.365 -2.166 1.00 0.40 H new ATOM 195 N GLU A 17 -6.153 -2.809 2.131 1.00 0.25 N ATOM 196 CA GLU A 17 -6.171 -2.390 3.524 1.00 0.31 C ATOM 197 C GLU A 17 -5.631 -0.971 3.638 1.00 0.28 C ATOM 198 O GLU A 17 -6.079 -0.180 4.466 1.00 0.36 O ATOM 199 CB GLU A 17 -5.302 -3.331 4.367 1.00 0.38 C ATOM 200 CG GLU A 17 -5.380 -3.063 5.862 1.00 0.49 C ATOM 201 CD GLU A 17 -6.789 -3.181 6.400 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.329 -4.304 6.422 1.00 1.79 O ATOM 203 OE2 GLU A 17 -7.360 -2.153 6.820 1.00 2.36 O ATOM 0 H GLU A 17 -5.584 -3.636 1.950 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.197 -2.423 3.890 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.606 -4.360 4.175 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.265 -3.239 4.044 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.734 -3.766 6.388 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.998 -2.063 6.069 1.00 0.49 H new ATOM 210 N CYS A 18 -4.693 -0.645 2.762 1.00 0.21 N ATOM 211 CA CYS A 18 -4.103 0.679 2.744 1.00 0.22 C ATOM 212 C CYS A 18 -4.058 1.226 1.331 1.00 0.24 C ATOM 213 O CYS A 18 -4.630 2.275 1.034 1.00 0.30 O ATOM 214 CB CYS A 18 -2.673 0.639 3.258 1.00 0.23 C ATOM 215 SG CYS A 18 -2.319 -0.667 4.453 1.00 0.27 S ATOM 0 H CYS A 18 -4.326 -1.282 2.055 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.720 1.313 3.381 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.002 0.522 2.407 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.442 1.601 3.716 1.00 0.23 H new ATOM 220 N ILE A 19 -3.198 0.603 0.538 1.00 0.26 N ATOM 221 CA ILE A 19 -2.849 1.107 -0.773 1.00 0.34 C ATOM 222 C ILE A 19 -3.546 0.309 -1.868 1.00 0.40 C ATOM 223 O ILE A 19 -4.532 0.760 -2.449 1.00 0.56 O ATOM 224 CB ILE A 19 -1.312 1.051 -0.964 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.620 1.934 0.069 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.899 1.456 -2.369 1.00 1.21 C ATOM 227 CD1 ILE A 19 -1.096 3.357 0.013 1.00 1.88 C ATOM 0 H ILE A 19 -2.725 -0.265 0.789 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.183 2.142 -0.846 1.00 0.34 H new ATOM 0 HB ILE A 19 -1.000 0.017 -0.818 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.800 1.532 1.066 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.457 1.907 -0.096 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.186 1.403 -2.459 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.357 0.781 -3.092 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.230 2.476 -2.566 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.574 3.945 0.767 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.892 3.770 -0.975 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -2.168 3.390 0.206 1.00 1.88 H new HETATM 239 N TEE A 20 -3.026 -0.874 -2.146 1.00 0.49 N HETATM 240 CB TEE A 20 -2.858 -2.738 -3.632 1.00 0.68 C HETATM 241 CA TEE A 20 -3.587 -1.647 -3.124 1.00 0.60 C HETATM 242 SG TEE A 20 -3.156 -4.511 -3.678 1.00 0.89 S HETATM 0 HN1 TEE A 20 -2.093 -1.092 -1.796 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -1.915 -2.448 -4.095 1.00 0.68 H new HETATM 0 HA TEE A 20 -4.583 -1.422 -3.504 1.00 0.60 H new TER 246 TEE A 20