USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 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+ -123:sc= -2.09! (180deg=-5.35!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.499 2.068 2.133 1.00 0.96 N ATOM 2 CA CYS A 1 -0.785 1.516 2.605 1.00 0.81 C ATOM 3 C CYS A 1 -1.952 2.153 1.864 1.00 0.76 C ATOM 4 O CYS A 1 -1.856 3.302 1.435 1.00 0.87 O ATOM 5 CB CYS A 1 -0.917 1.746 4.109 1.00 0.95 C ATOM 6 SG CYS A 1 -2.492 1.183 4.773 1.00 1.15 S ATOM 0 H1 CYS A 1 1.105 1.295 1.792 1.00 0.96 H new ATOM 0 H2 CYS A 1 0.324 2.739 1.358 1.00 0.96 H new ATOM 0 H3 CYS A 1 0.974 2.560 2.916 1.00 0.96 H new ATOM 0 HA CYS A 1 -0.805 0.445 2.403 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -0.107 1.228 4.622 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -0.800 2.809 4.320 1.00 0.95 H new HETATM 13 N DBB A 2 -3.024 1.389 1.631 1.00 0.65 N HETATM 14 CA DBB A 2 -3.141 -0.003 2.084 1.00 0.58 C HETATM 15 C DBB A 2 -2.192 -0.922 1.308 1.00 0.48 C HETATM 16 O DBB A 2 -1.533 -0.487 0.359 1.00 0.53 O HETATM 17 CB DBB A 2 -2.873 -0.141 3.605 1.00 0.71 C HETATM 18 CG DBB A 2 -4.168 0.014 4.390 1.00 0.83 C HETATM 0 HG3 DBB A 2 -4.597 0.997 4.194 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -4.874 -0.758 4.083 1.00 0.83 H new HETATM 0 HG1 DBB A 2 -3.962 -0.086 5.456 1.00 0.83 H new HETATM 0 HB3 DBB A 2 -2.427 -1.113 3.815 1.00 0.71 H new HETATM 0 HA DBB A 2 -4.169 -0.308 1.888 1.00 0.58 H new ATOM 25 N PHE A 3 -2.165 -2.195 1.678 1.00 0.40 N ATOM 26 CA PHE A 3 -1.339 -3.180 0.992 1.00 0.35 C ATOM 27 C PHE A 3 -1.898 -3.480 -0.396 1.00 0.25 C ATOM 28 O PHE A 3 -2.711 -4.386 -0.567 1.00 0.28 O ATOM 29 CB PHE A 3 -1.247 -4.472 1.812 1.00 0.39 C ATOM 30 CG PHE A 3 -0.520 -5.589 1.108 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.750 -5.394 0.588 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.119 -6.830 0.955 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.406 -6.415 -0.071 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.466 -7.854 0.300 1.00 0.49 C ATOM 35 CZ PHE A 3 0.798 -7.648 -0.215 1.00 0.57 C ATOM 0 H PHE A 3 -2.709 -2.572 2.454 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.338 -2.763 0.882 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -0.741 -4.258 2.754 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.254 -4.806 2.060 1.00 0.39 H new ATOM 0 HD1 PHE A 3 1.231 -4.434 0.699 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -2.109 -6.997 1.353 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.394 -6.250 -0.474 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.944 -8.816 0.190 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.310 -8.448 -0.729 1.00 0.57 H new HETATM 45 N DBB A 4 -1.486 -2.695 -1.375 1.00 0.19 N HETATM 46 CA DBB A 4 -1.937 -2.889 -2.745 1.00 0.20 C HETATM 47 C DBB A 4 -2.868 -1.765 -3.175 1.00 0.20 C HETATM 48 O DBB A 4 -3.019 -1.487 -4.365 1.00 0.30 O HETATM 49 CB DBB A 4 -0.745 -2.970 -3.716 1.00 0.25 C HETATM 50 CG DBB A 4 -0.423 -4.422 -4.032 1.00 0.52 C HETATM 0 HG3 DBB A 4 -0.169 -4.947 -3.111 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -1.290 -4.895 -4.492 1.00 0.52 H new HETATM 0 HG1 DBB A 4 0.422 -4.466 -4.720 1.00 0.52 H new HETATM 0 HA DBB A 4 -2.481 -3.833 -2.777 1.00 0.20 H new ATOM 57 N LEU A 5 -3.521 -1.148 -2.203 1.00 0.18 N ATOM 58 CA LEU A 5 -4.486 -0.094 -2.487 1.00 0.26 C ATOM 59 C LEU A 5 -4.063 1.232 -1.873 1.00 0.30 C ATOM 60 O LEU A 5 -4.470 1.586 -0.765 1.00 0.44 O ATOM 61 CB LEU A 5 -5.868 -0.503 -1.990 1.00 0.37 C ATOM 62 CG LEU A 5 -6.459 -1.706 -2.717 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.705 -2.204 -1.999 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.781 -1.346 -4.162 1.00 0.66 C ATOM 0 H LEU A 5 -3.402 -1.357 -1.212 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.526 0.046 -3.567 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.808 -0.729 -0.925 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.547 0.343 -2.098 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.721 -2.508 -2.717 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.113 -3.063 -2.532 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.446 -2.498 -0.982 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.450 -1.409 -1.968 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.202 -2.215 -4.668 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.503 -0.529 -4.181 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.869 -1.036 -4.672 1.00 0.66 H new ATOM 76 N PRO A 6 -3.243 1.983 -2.614 1.00 0.28 N ATOM 77 CA PRO A 6 -2.762 3.304 -2.207 1.00 0.36 C ATOM 78 C PRO A 6 -3.898 4.305 -2.050 1.00 0.54 C ATOM 79 O PRO A 6 -5.018 4.078 -2.515 1.00 0.73 O ATOM 80 CB PRO A 6 -1.834 3.730 -3.352 1.00 0.43 C ATOM 81 CG PRO A 6 -1.528 2.474 -4.090 1.00 0.54 C ATOM 82 CD PRO A 6 -2.740 1.610 -3.940 1.00 0.31 C ATOM 0 HA PRO A 6 -2.267 3.270 -1.237 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.318 4.461 -4.000 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.925 4.195 -2.971 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.320 2.678 -5.140 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.645 1.984 -3.680 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.475 1.805 -4.721 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.491 0.550 -3.995 1.00 0.31 H new ATOM 90 N GLY A 7 -3.611 5.405 -1.383 1.00 0.82 N ATOM 91 CA GLY A 7 -4.614 6.417 -1.155 1.00 1.07 C ATOM 92 C GLY A 7 -4.784 6.707 0.315 1.00 1.36 C ATOM 93 O GLY A 7 -5.577 6.054 0.996 1.00 2.28 O ATOM 0 H GLY A 7 -2.693 5.617 -0.992 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -4.334 7.332 -1.677 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.565 6.089 -1.574 1.00 1.07 H new ATOM 97 N GLY A 8 -4.010 7.657 0.814 1.00 1.22 N ATOM 98 CA GLY A 8 -4.077 8.005 2.217 1.00 1.57 C ATOM 99 C GLY A 8 -2.754 7.802 2.926 1.00 1.36 C ATOM 100 O GLY A 8 -2.692 7.835 4.157 1.00 1.63 O ATOM 0 H GLY A 8 -3.335 8.195 0.271 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.383 9.046 2.316 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.843 7.400 2.702 1.00 1.57 H new ATOM 104 N GLY A 9 -1.689 7.630 2.153 1.00 1.16 N ATOM 105 CA GLY A 9 -0.374 7.473 2.733 1.00 1.24 C ATOM 106 C GLY A 9 0.250 6.131 2.411 1.00 1.04 C ATOM 107 O GLY A 9 0.061 5.157 3.146 1.00 1.58 O ATOM 0 H GLY A 9 -1.715 7.597 1.134 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.277 8.268 2.369 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.442 7.587 3.815 1.00 1.24 H new ATOM 111 N GLY A 10 0.952 6.068 1.289 1.00 0.67 N ATOM 112 CA GLY A 10 1.573 4.835 0.875 1.00 0.57 C ATOM 113 C GLY A 10 1.072 4.388 -0.474 1.00 0.46 C ATOM 114 O GLY A 10 -0.066 4.671 -0.843 1.00 0.55 O ATOM 0 H GLY A 10 1.101 6.855 0.658 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.654 4.966 0.837 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.372 4.059 1.614 1.00 0.57 H new ATOM 118 N VAL A 11 1.903 3.668 -1.199 1.00 0.32 N ATOM 119 CA VAL A 11 1.528 3.157 -2.502 1.00 0.23 C ATOM 120 C VAL A 11 1.483 1.627 -2.448 1.00 0.18 C ATOM 121 O VAL A 11 1.606 1.042 -1.371 1.00 0.28 O ATOM 122 CB VAL A 11 2.514 3.636 -3.598 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.881 3.563 -4.979 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.992 5.055 -3.313 1.00 0.41 C ATOM 0 H VAL A 11 2.849 3.422 -0.906 1.00 0.32 H new ATOM 0 HA VAL A 11 0.542 3.541 -2.761 1.00 0.23 H new ATOM 0 HB VAL A 11 3.375 2.967 -3.582 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.597 3.905 -5.726 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.596 2.533 -5.195 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.996 4.198 -5.007 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.683 5.370 -4.095 1.00 0.41 H new ATOM 0 HG22 VAL A 11 2.136 5.730 -3.291 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.499 5.081 -2.349 1.00 0.41 H new ATOM 134 N CYS A 12 1.239 0.990 -3.580 1.00 0.15 N ATOM 135 CA CYS A 12 1.107 -0.457 -3.631 1.00 0.15 C ATOM 136 C CYS A 12 2.453 -1.141 -3.374 1.00 0.16 C ATOM 137 O CYS A 12 3.277 -1.270 -4.281 1.00 0.23 O ATOM 138 CB CYS A 12 0.564 -0.882 -4.991 1.00 0.17 C ATOM 139 SG CYS A 12 0.304 -2.660 -5.151 1.00 0.21 S ATOM 0 H CYS A 12 1.128 1.454 -4.481 1.00 0.15 H new ATOM 0 HA CYS A 12 0.411 -0.763 -2.850 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.381 -0.369 -5.171 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.257 -0.555 -5.766 1.00 0.17 H new HETATM 144 N DBB A 13 2.714 -1.505 -2.125 1.00 0.15 N HETATM 145 CA DBB A 13 3.995 -2.109 -1.779 1.00 0.20 C HETATM 146 C DBB A 13 5.001 -1.037 -1.393 1.00 0.16 C HETATM 147 O DBB A 13 6.205 -1.296 -1.299 1.00 0.23 O HETATM 148 CB DBB A 13 3.870 -3.125 -0.631 1.00 0.30 C HETATM 149 CG DBB A 13 4.307 -4.507 -1.094 1.00 0.59 C HETATM 0 HG3 DBB A 13 3.676 -4.829 -1.923 1.00 0.59 H new HETATM 0 HG2 DBB A 13 5.346 -4.469 -1.422 1.00 0.59 H new HETATM 0 HG1 DBB A 13 4.212 -5.214 -0.270 1.00 0.59 H new HETATM 0 HA DBB A 13 4.341 -2.642 -2.665 1.00 0.20 H new ATOM 156 N LEU A 14 4.503 0.175 -1.204 1.00 0.14 N ATOM 157 CA LEU A 14 5.343 1.305 -0.864 1.00 0.13 C ATOM 158 C LEU A 14 4.854 1.965 0.416 1.00 0.15 C ATOM 159 O LEU A 14 3.927 2.770 0.389 1.00 0.18 O ATOM 160 CB LEU A 14 5.363 2.326 -2.007 1.00 0.14 C ATOM 161 CG LEU A 14 5.785 1.777 -3.374 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.795 2.886 -4.412 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.156 1.133 -3.286 1.00 0.16 C ATOM 0 H LEU A 14 3.511 0.399 -1.282 1.00 0.14 H new ATOM 0 HA LEU A 14 6.358 0.940 -0.705 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.368 2.760 -2.101 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.040 3.136 -1.736 1.00 0.14 H new ATOM 0 HG LEU A 14 5.062 1.020 -3.678 1.00 0.12 H new ATOM 0 HD11 LEU A 14 6.097 2.479 -5.377 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.796 3.315 -4.496 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.499 3.661 -4.109 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.441 0.748 -4.265 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.886 1.874 -2.961 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.127 0.313 -2.568 1.00 0.16 H new HETATM 175 N DBB A 15 5.481 1.621 1.528 1.00 0.16 N HETATM 176 CA DBB A 15 5.136 2.199 2.817 1.00 0.18 C HETATM 177 C DBB A 15 5.412 1.216 3.949 1.00 0.13 C HETATM 178 O DBB A 15 6.097 0.208 3.752 1.00 0.14 O HETATM 179 CB DBB A 15 5.920 3.509 3.063 1.00 0.27 C HETATM 180 CG DBB A 15 5.076 4.694 2.618 1.00 0.62 C HETATM 0 HG3 DBB A 15 4.848 4.600 1.556 1.00 0.62 H new HETATM 0 HG2 DBB A 15 4.147 4.714 3.188 1.00 0.62 H new HETATM 0 HG1 DBB A 15 5.627 5.618 2.791 1.00 0.62 H new HETATM 0 HB2 DBB A 15 6.861 3.492 2.513 1.00 0.27 H new HETATM 0 HA DBB A 15 4.070 2.424 2.799 1.00 0.18 H new HETATM 0 H DBB A 15 5.854 0.673 1.478 1.00 0.16 H new HETATM 187 N DHA A 16 4.896 1.524 5.137 1.00 0.16 N HETATM 188 CA DHA A 16 5.143 0.729 6.231 1.00 0.25 C HETATM 189 CB DHA A 16 5.822 1.237 7.266 1.00 0.28 C HETATM 190 C DHA A 16 4.702 -0.620 6.294 1.00 0.38 C HETATM 191 O DHA A 16 5.144 -1.388 7.152 1.00 0.60 O HETATM 0 HB2 DHA A 16 6.026 0.619 8.140 1.00 0.28 H new HETATM 0 HB1 DHA A 16 6.172 2.269 7.235 1.00 0.28 H new ATOM 195 N GLU A 17 3.776 -0.974 5.421 1.00 0.37 N ATOM 196 CA GLU A 17 3.181 -2.293 5.436 1.00 0.51 C ATOM 197 C GLU A 17 4.021 -3.272 4.624 1.00 0.39 C ATOM 198 O GLU A 17 3.823 -4.485 4.696 1.00 0.46 O ATOM 199 CB GLU A 17 1.750 -2.234 4.877 1.00 0.70 C ATOM 200 CG GLU A 17 1.661 -1.980 3.372 1.00 0.93 C ATOM 201 CD GLU A 17 1.907 -0.534 2.975 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.157 0.296 3.871 1.00 1.52 O ATOM 203 OE2 GLU A 17 1.887 -0.223 1.765 1.00 1.26 O ATOM 0 H GLU A 17 3.420 -0.360 4.689 1.00 0.37 H new ATOM 0 HA GLU A 17 3.145 -2.643 6.468 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.247 -3.174 5.103 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.204 -1.447 5.397 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.387 -2.615 2.863 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.674 -2.280 3.021 1.00 0.93 H new ATOM 210 N CYS A 18 4.971 -2.744 3.867 1.00 0.24 N ATOM 211 CA CYS A 18 5.836 -3.574 3.048 1.00 0.16 C ATOM 212 C CYS A 18 7.305 -3.342 3.399 1.00 0.13 C ATOM 213 O CYS A 18 7.961 -4.216 3.972 1.00 0.22 O ATOM 214 CB CYS A 18 5.565 -3.301 1.571 1.00 0.22 C ATOM 215 SG CYS A 18 3.881 -3.721 1.069 1.00 0.35 S ATOM 0 H CYS A 18 5.161 -1.744 3.804 1.00 0.24 H new ATOM 0 HA CYS A 18 5.618 -4.623 3.250 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.747 -2.247 1.363 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.271 -3.871 0.967 1.00 0.22 H new ATOM 220 N ILE A 19 7.809 -2.147 3.115 1.00 0.12 N ATOM 221 CA ILE A 19 9.173 -1.800 3.482 1.00 0.16 C ATOM 222 C ILE A 19 9.170 -0.623 4.455 1.00 0.17 C ATOM 223 O ILE A 19 9.166 -0.817 5.673 1.00 0.26 O ATOM 224 CB ILE A 19 10.072 -1.474 2.255 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.184 -2.679 1.311 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.466 -1.054 2.710 1.00 0.31 C ATOM 227 CD1 ILE A 19 9.059 -2.796 0.308 1.00 1.03 C ATOM 0 H ILE A 19 7.296 -1.407 2.635 1.00 0.12 H new ATOM 0 HA ILE A 19 9.602 -2.680 3.961 1.00 0.16 H new ATOM 0 HB ILE A 19 9.604 -0.651 1.715 1.00 0.24 H new ATOM 0 HG12 ILE A 19 11.129 -2.616 0.772 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.218 -3.590 1.908 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.081 -0.830 1.838 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.392 -0.167 3.339 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.923 -1.864 3.278 1.00 0.31 H new ATOM 0 HD11 ILE A 19 9.219 -3.674 -0.317 1.00 1.03 H new ATOM 0 HD12 ILE A 19 8.110 -2.894 0.835 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.036 -1.904 -0.318 1.00 1.03 H new HETATM 239 N TEE A 20 9.142 0.597 3.925 1.00 0.19 N HETATM 240 CB TEE A 20 8.228 2.728 4.588 1.00 0.51 C HETATM 241 CA TEE A 20 9.161 1.688 4.753 1.00 0.26 C HETATM 242 SG TEE A 20 7.027 4.054 4.380 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.447 0.534 3.181 1.00 0.19 H new HETATM 0 HA TEE A 20 9.905 1.751 5.547 1.00 0.26 H new TER 246 TEE A 20