USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, 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 HG1 : A 2 DBB CG : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBB HB2 : 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 2 DBB H : 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 HB2 : 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 4 DBB H : A 4 DBB N : A 3 PHE C :(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 HB2 : 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 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 NoAdj-H: A 20 TEE HB2 : A 20 TEE CB : A 20 TEE CA :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 159:sc= 0.804 (180deg=-0.885) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.115 1.698 3.189 1.00 0.96 N ATOM 2 CA CYS A 1 -1.380 0.975 3.431 1.00 0.81 C ATOM 3 C CYS A 1 -2.540 1.665 2.724 1.00 0.76 C ATOM 4 O CYS A 1 -2.498 2.879 2.511 1.00 0.87 O ATOM 5 CB CYS A 1 -1.631 0.901 4.936 1.00 0.95 C ATOM 6 SG CYS A 1 -3.228 0.189 5.362 1.00 1.15 S ATOM 0 H1 CYS A 1 0.573 1.451 3.929 1.00 0.96 H new ATOM 0 H2 CYS A 1 0.266 1.430 2.259 1.00 0.96 H new ATOM 0 H3 CYS A 1 -0.292 2.723 3.209 1.00 0.96 H new ATOM 0 HA CYS A 1 -1.302 -0.035 3.027 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -0.842 0.308 5.399 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -1.565 1.904 5.357 1.00 0.95 H new HETATM 13 N DBB A 2 -3.548 0.898 2.292 1.00 0.65 N HETATM 14 CA DBB A 2 -3.611 -0.556 2.488 1.00 0.58 C HETATM 15 C DBB A 2 -2.560 -1.287 1.649 1.00 0.48 C HETATM 16 O DBB A 2 -2.011 -0.724 0.702 1.00 0.53 O HETATM 17 CB DBB A 2 -3.453 -0.943 3.977 1.00 0.71 C HETATM 18 CG DBB A 2 -4.768 -0.746 4.720 1.00 0.83 C HETATM 0 HG3 DBB A 2 -5.069 0.300 4.656 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -5.537 -1.374 4.270 1.00 0.83 H new HETATM 0 HB3 DBB A 2 -3.135 -1.982 4.057 1.00 0.71 H new HETATM 0 HA DBB A 2 -4.600 -0.868 2.154 1.00 0.58 H new ATOM 25 N PHE A 3 -2.327 -2.553 1.969 1.00 0.40 N ATOM 26 CA PHE A 3 -1.390 -3.382 1.220 1.00 0.35 C ATOM 27 C PHE A 3 -1.915 -3.651 -0.186 1.00 0.25 C ATOM 28 O PHE A 3 -2.702 -4.569 -0.400 1.00 0.28 O ATOM 29 CB PHE A 3 -1.148 -4.707 1.958 1.00 0.39 C ATOM 30 CG PHE A 3 -0.277 -5.681 1.209 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.951 -5.290 0.706 1.00 0.49 C ATOM 32 CD2 PHE A 3 -0.696 -6.986 1.005 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.745 -6.182 0.012 1.00 0.56 C ATOM 34 CE2 PHE A 3 0.095 -7.882 0.313 1.00 0.49 C ATOM 35 CZ PHE A 3 1.317 -7.479 -0.184 1.00 0.57 C ATOM 0 H PHE A 3 -2.778 -3.032 2.749 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.445 -2.846 1.138 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -0.688 -4.494 2.923 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.110 -5.178 2.160 1.00 0.39 H new ATOM 0 HD1 PHE A 3 1.292 -4.277 0.858 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -1.652 -7.306 1.392 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.701 -5.864 -0.377 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.243 -8.897 0.161 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.938 -8.177 -0.726 1.00 0.57 H new HETATM 45 N DBB A 4 -1.512 -2.815 -1.133 1.00 0.19 N HETATM 46 CA DBB A 4 -1.942 -2.968 -2.516 1.00 0.20 C HETATM 47 C DBB A 4 -2.859 -1.825 -2.936 1.00 0.20 C HETATM 48 O DBB A 4 -2.981 -1.517 -4.121 1.00 0.30 O HETATM 49 CB DBB A 4 -0.733 -3.035 -3.476 1.00 0.25 C HETATM 50 CG DBB A 4 -0.259 -4.469 -3.643 1.00 0.52 C HETATM 0 HG3 DBB A 4 0.038 -4.869 -2.674 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -1.068 -5.074 -4.053 1.00 0.52 H new HETATM 0 HG1 DBB A 4 0.593 -4.494 -4.323 1.00 0.52 H new HETATM 0 HA DBB A 4 -2.493 -3.907 -2.577 1.00 0.20 H new ATOM 57 N LEU A 5 -3.512 -1.208 -1.961 1.00 0.18 N ATOM 58 CA LEU A 5 -4.439 -0.120 -2.237 1.00 0.26 C ATOM 59 C LEU A 5 -3.985 1.173 -1.578 1.00 0.30 C ATOM 60 O LEU A 5 -4.228 1.399 -0.396 1.00 0.44 O ATOM 61 CB LEU A 5 -5.848 -0.487 -1.779 1.00 0.37 C ATOM 62 CG LEU A 5 -6.626 -1.348 -2.766 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.846 -1.960 -2.098 1.00 0.55 C ATOM 64 CD2 LEU A 5 -7.042 -0.522 -3.973 1.00 0.66 C ATOM 0 H LEU A 5 -3.417 -1.442 -0.973 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.453 0.041 -3.315 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.782 -1.016 -0.828 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.408 0.430 -1.596 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.978 -2.157 -3.103 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.388 -2.571 -2.820 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.529 -2.582 -1.261 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.498 -1.166 -1.733 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.597 -1.150 -4.670 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.673 0.305 -3.648 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -6.154 -0.128 -4.468 1.00 0.66 H new ATOM 76 N PRO A 6 -3.292 2.020 -2.352 1.00 0.28 N ATOM 77 CA PRO A 6 -2.765 3.309 -1.890 1.00 0.36 C ATOM 78 C PRO A 6 -3.819 4.169 -1.198 1.00 0.54 C ATOM 79 O PRO A 6 -4.642 4.809 -1.854 1.00 0.73 O ATOM 80 CB PRO A 6 -2.308 3.996 -3.178 1.00 0.43 C ATOM 81 CG PRO A 6 -2.062 2.898 -4.152 1.00 0.54 C ATOM 82 CD PRO A 6 -2.959 1.756 -3.759 1.00 0.31 C ATOM 0 HA PRO A 6 -1.976 3.168 -1.151 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -3.069 4.684 -3.547 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.404 4.581 -3.010 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.279 3.227 -5.168 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.016 2.592 -4.133 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.854 1.722 -4.380 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.455 0.797 -3.875 1.00 0.31 H new ATOM 90 N GLY A 7 -3.825 4.134 0.123 1.00 0.82 N ATOM 91 CA GLY A 7 -4.807 4.882 0.877 1.00 1.07 C ATOM 92 C GLY A 7 -4.299 6.247 1.284 1.00 1.36 C ATOM 93 O GLY A 7 -4.375 7.201 0.508 1.00 2.28 O ATOM 0 H GLY A 7 -3.166 3.600 0.689 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.711 4.997 0.279 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.084 4.319 1.768 1.00 1.07 H new ATOM 97 N GLY A 8 -3.798 6.351 2.505 1.00 1.22 N ATOM 98 CA GLY A 8 -3.318 7.624 2.998 1.00 1.57 C ATOM 99 C GLY A 8 -1.930 7.533 3.597 1.00 1.36 C ATOM 100 O GLY A 8 -1.779 7.400 4.812 1.00 1.63 O ATOM 0 H GLY A 8 -3.715 5.576 3.163 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.310 8.346 2.181 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.010 8.002 3.751 1.00 1.57 H new ATOM 104 N GLY A 9 -0.917 7.629 2.752 1.00 1.16 N ATOM 105 CA GLY A 9 0.452 7.590 3.224 1.00 1.24 C ATOM 106 C GLY A 9 1.189 6.357 2.754 1.00 1.04 C ATOM 107 O GLY A 9 2.148 5.916 3.388 1.00 1.58 O ATOM 0 H GLY A 9 -1.018 7.734 1.742 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.979 8.479 2.877 1.00 1.24 H new ATOM 0 HA3 GLY A 9 0.459 7.621 4.314 1.00 1.24 H new ATOM 111 N GLY A 10 0.757 5.808 1.631 1.00 0.67 N ATOM 112 CA GLY A 10 1.393 4.625 1.100 1.00 0.57 C ATOM 113 C GLY A 10 0.885 4.262 -0.275 1.00 0.46 C ATOM 114 O GLY A 10 -0.266 4.536 -0.616 1.00 0.55 O ATOM 0 H GLY A 10 -0.024 6.162 1.078 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.470 4.785 1.055 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.223 3.789 1.779 1.00 0.57 H new ATOM 118 N VAL A 11 1.740 3.613 -1.045 1.00 0.32 N ATOM 119 CA VAL A 11 1.391 3.143 -2.376 1.00 0.23 C ATOM 120 C VAL A 11 1.563 1.626 -2.407 1.00 0.18 C ATOM 121 O VAL A 11 2.070 1.053 -1.449 1.00 0.28 O ATOM 122 CB VAL A 11 2.275 3.810 -3.462 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.727 3.563 -4.859 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.408 5.304 -3.208 1.00 0.41 C ATOM 0 H VAL A 11 2.697 3.396 -0.766 1.00 0.32 H new ATOM 0 HA VAL A 11 0.358 3.412 -2.594 1.00 0.23 H new ATOM 0 HB VAL A 11 3.263 3.353 -3.402 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.372 4.045 -5.593 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.695 2.491 -5.053 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.721 3.976 -4.933 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.032 5.751 -3.982 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.421 5.766 -3.227 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.867 5.468 -2.233 1.00 0.41 H new ATOM 134 N CYS A 12 1.073 0.975 -3.454 1.00 0.15 N ATOM 135 CA CYS A 12 1.127 -0.480 -3.542 1.00 0.15 C ATOM 136 C CYS A 12 2.562 -1.001 -3.466 1.00 0.16 C ATOM 137 O CYS A 12 3.296 -0.993 -4.456 1.00 0.23 O ATOM 138 CB CYS A 12 0.485 -0.956 -4.839 1.00 0.17 C ATOM 139 SG CYS A 12 0.292 -2.746 -4.930 1.00 0.21 S ATOM 0 H CYS A 12 0.634 1.430 -4.254 1.00 0.15 H new ATOM 0 HA CYS A 12 0.575 -0.876 -2.690 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.493 -0.487 -4.945 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.092 -0.621 -5.680 1.00 0.17 H new HETATM 144 N DBB A 13 2.951 -1.451 -2.283 1.00 0.15 N HETATM 145 CA DBB A 13 4.278 -2.001 -2.061 1.00 0.20 C HETATM 146 C DBB A 13 5.244 -0.917 -1.604 1.00 0.16 C HETATM 147 O DBB A 13 6.457 -1.129 -1.544 1.00 0.23 O HETATM 148 CB DBB A 13 4.227 -3.136 -1.032 1.00 0.30 C HETATM 149 CG DBB A 13 4.275 -4.485 -1.730 1.00 0.59 C HETATM 0 HG3 DBB A 13 3.422 -4.577 -2.403 1.00 0.59 H new HETATM 0 HG2 DBB A 13 5.199 -4.566 -2.302 1.00 0.59 H new HETATM 0 HG1 DBB A 13 4.238 -5.281 -0.986 1.00 0.59 H new HETATM 0 HA DBB A 13 4.638 -2.405 -3.007 1.00 0.20 H new ATOM 156 N LEU A 14 4.707 0.273 -1.374 1.00 0.14 N ATOM 157 CA LEU A 14 5.519 1.432 -1.048 1.00 0.13 C ATOM 158 C LEU A 14 5.043 2.088 0.244 1.00 0.15 C ATOM 159 O LEU A 14 4.174 2.965 0.214 1.00 0.18 O ATOM 160 CB LEU A 14 5.452 2.454 -2.187 1.00 0.14 C ATOM 161 CG LEU A 14 5.700 1.904 -3.596 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.538 3.009 -4.622 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.086 1.288 -3.696 1.00 0.16 C ATOM 0 H LEU A 14 3.705 0.459 -1.408 1.00 0.14 H new ATOM 0 HA LEU A 14 6.547 1.096 -0.912 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.469 2.925 -2.170 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.184 3.237 -1.990 1.00 0.14 H new ATOM 0 HG LEU A 14 4.965 1.125 -3.798 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.716 2.608 -5.620 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.526 3.410 -4.568 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.255 3.804 -4.417 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.241 0.904 -4.704 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.838 2.046 -3.477 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.174 0.472 -2.979 1.00 0.16 H new HETATM 175 N DBB A 15 5.633 1.701 1.366 1.00 0.16 N HETATM 176 CA DBB A 15 5.285 2.294 2.649 1.00 0.18 C HETATM 177 C DBB A 15 5.416 1.278 3.777 1.00 0.13 C HETATM 178 O DBB A 15 6.129 0.280 3.652 1.00 0.14 O HETATM 179 CB DBB A 15 6.163 3.532 2.965 1.00 0.27 C HETATM 180 CG DBB A 15 5.493 4.775 2.408 1.00 0.62 C HETATM 0 HG3 DBB A 15 5.379 4.674 1.329 1.00 0.62 H new HETATM 0 HG2 DBB A 15 4.512 4.896 2.867 1.00 0.62 H new HETATM 0 HG1 DBB A 15 6.107 5.649 2.628 1.00 0.62 H new HETATM 0 HB2 DBB A 15 7.154 3.411 2.527 1.00 0.27 H new HETATM 0 HA DBB A 15 4.246 2.615 2.576 1.00 0.18 H new HETATM 0 H DBB A 15 5.918 0.723 1.317 1.00 0.16 H new HETATM 187 N DHA A 16 4.732 1.558 4.885 1.00 0.16 N HETATM 188 CA DHA A 16 4.818 0.738 5.982 1.00 0.25 C HETATM 189 CB DHA A 16 5.446 1.183 7.077 1.00 0.28 C HETATM 190 C DHA A 16 4.258 -0.563 5.989 1.00 0.38 C HETATM 191 O DHA A 16 4.493 -1.344 6.914 1.00 0.60 O HETATM 0 HB2 DHA A 16 5.524 0.545 7.958 1.00 0.28 H new HETATM 0 HB1 DHA A 16 5.880 2.183 7.088 1.00 0.28 H new ATOM 195 N GLU A 17 3.475 -0.878 4.966 1.00 0.37 N ATOM 196 CA GLU A 17 2.820 -2.168 4.879 1.00 0.51 C ATOM 197 C GLU A 17 3.735 -3.179 4.202 1.00 0.39 C ATOM 198 O GLU A 17 3.494 -4.384 4.249 1.00 0.46 O ATOM 199 CB GLU A 17 1.500 -2.053 4.104 1.00 0.70 C ATOM 200 CG GLU A 17 1.659 -1.858 2.598 1.00 0.93 C ATOM 201 CD GLU A 17 1.889 -0.414 2.197 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.896 0.176 2.628 1.00 1.52 O ATOM 203 OE2 GLU A 17 1.040 0.142 1.472 1.00 1.26 O ATOM 0 H GLU A 17 3.280 -0.253 4.184 1.00 0.37 H new ATOM 0 HA GLU A 17 2.601 -2.510 5.890 1.00 0.51 H new ATOM 0 HB2 GLU A 17 0.912 -2.954 4.280 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.930 -1.216 4.507 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.496 -2.462 2.248 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.766 -2.229 2.095 1.00 0.93 H new ATOM 210 N CYS A 18 4.774 -2.675 3.558 1.00 0.24 N ATOM 211 CA CYS A 18 5.713 -3.524 2.849 1.00 0.16 C ATOM 212 C CYS A 18 7.127 -3.337 3.386 1.00 0.13 C ATOM 213 O CYS A 18 7.637 -4.193 4.107 1.00 0.22 O ATOM 214 CB CYS A 18 5.629 -3.234 1.351 1.00 0.22 C ATOM 215 SG CYS A 18 4.075 -3.784 0.634 1.00 0.35 S ATOM 0 H CYS A 18 4.988 -1.679 3.512 1.00 0.24 H new ATOM 0 HA CYS A 18 5.450 -4.569 3.011 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.745 -2.163 1.184 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.456 -3.727 0.841 1.00 0.22 H new ATOM 220 N ILE A 19 7.729 -2.191 3.112 1.00 0.12 N ATOM 221 CA ILE A 19 9.056 -1.898 3.636 1.00 0.16 C ATOM 222 C ILE A 19 8.976 -0.780 4.673 1.00 0.17 C ATOM 223 O ILE A 19 8.738 -1.039 5.856 1.00 0.26 O ATOM 224 CB ILE A 19 10.047 -1.504 2.512 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.056 -2.567 1.409 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.453 -1.309 3.070 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.488 -3.940 1.879 1.00 1.03 C ATOM 0 H ILE A 19 7.325 -1.453 2.535 1.00 0.12 H new ATOM 0 HA ILE A 19 9.431 -2.807 4.106 1.00 0.16 H new ATOM 0 HB ILE A 19 9.715 -0.558 2.084 1.00 0.24 H new ATOM 0 HG12 ILE A 19 9.056 -2.639 0.980 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.723 -2.241 0.610 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.130 -1.033 2.262 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.441 -0.517 3.819 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.794 -2.237 3.528 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.468 -4.635 1.040 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.500 -3.885 2.280 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.808 -4.289 2.656 1.00 1.03 H new HETATM 239 N TEE A 20 9.104 0.463 4.218 1.00 0.19 N HETATM 240 CB TEE A 20 8.180 2.613 4.801 1.00 0.51 C HETATM 241 CA TEE A 20 9.018 1.518 5.091 1.00 0.26 C HETATM 242 SG TEE A 20 7.104 4.009 4.430 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.560 0.469 3.355 1.00 0.19 H new HETATM 0 HA TEE A 20 9.600 1.509 6.012 1.00 0.26 H new TER 246 TEE A 20