USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, 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 HG1 : A 4 DBB CG : A 12 CYS SG :(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 H1 : A 15 DBB N : A 14 LEU C :(H bumps) USER MOD NoAdj-H: A 15 DBB H : 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+ 131:sc= 0.0423 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.277 8.289 -0.308 1.00 3.15 N ATOM 2 CA CYS A 1 1.905 7.916 -0.704 1.00 2.26 C ATOM 3 C CYS A 1 1.917 6.703 -1.626 1.00 1.98 C ATOM 4 O CYS A 1 2.868 6.516 -2.382 1.00 2.33 O ATOM 5 CB CYS A 1 1.237 9.104 -1.392 1.00 2.34 C ATOM 6 SG CYS A 1 -0.425 8.730 -1.969 1.00 1.91 S ATOM 0 H1 CYS A 1 3.414 9.310 -0.452 1.00 3.15 H new ATOM 0 H2 CYS A 1 3.424 8.058 0.695 1.00 3.15 H new ATOM 0 H3 CYS A 1 3.961 7.763 -0.888 1.00 3.15 H new ATOM 0 HA CYS A 1 1.338 7.650 0.188 1.00 2.26 H new ATOM 0 HB2 CYS A 1 1.196 9.944 -0.698 1.00 2.34 H new ATOM 0 HB3 CYS A 1 1.848 9.419 -2.238 1.00 2.34 H new HETATM 13 N DBB A 2 0.883 5.855 -1.559 1.00 1.75 N HETATM 14 CA DBB A 2 -0.264 6.035 -0.660 1.00 1.40 C HETATM 15 C DBB A 2 0.097 5.747 0.797 1.00 1.07 C HETATM 16 O DBB A 2 1.229 5.965 1.230 1.00 1.04 O HETATM 17 CB DBB A 2 -0.880 7.454 -0.774 1.00 1.37 C HETATM 18 CG DBB A 2 -2.168 7.416 -1.581 1.00 2.04 C HETATM 0 HG3 DBB A 2 -1.959 7.041 -2.583 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -2.886 6.759 -1.090 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -2.584 8.421 -1.649 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -1.080 7.850 0.221 1.00 1.37 H new HETATM 0 HA DBB A 2 -1.010 5.309 -0.982 1.00 1.40 H new ATOM 25 N PHE A 3 -0.862 5.208 1.532 1.00 0.92 N ATOM 26 CA PHE A 3 -0.644 4.849 2.922 1.00 0.68 C ATOM 27 C PHE A 3 0.290 3.646 3.026 1.00 0.63 C ATOM 28 O PHE A 3 -0.046 2.543 2.595 1.00 0.81 O ATOM 29 CB PHE A 3 -1.972 4.554 3.621 1.00 0.75 C ATOM 30 CG PHE A 3 -1.834 4.361 5.106 1.00 0.72 C ATOM 31 CD1 PHE A 3 -1.073 5.233 5.864 1.00 0.68 C ATOM 32 CD2 PHE A 3 -2.471 3.305 5.741 1.00 0.92 C ATOM 33 CE1 PHE A 3 -0.950 5.058 7.229 1.00 0.82 C ATOM 34 CE2 PHE A 3 -2.352 3.126 7.106 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.567 4.003 7.849 1.00 0.98 C ATOM 0 H PHE A 3 -1.801 5.009 1.187 1.00 0.92 H new ATOM 0 HA PHE A 3 -0.174 5.697 3.421 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.664 5.374 3.431 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.413 3.658 3.185 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.570 6.059 5.384 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -3.067 2.615 5.162 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.365 5.756 7.810 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.865 2.310 7.594 1.00 1.03 H new ATOM 0 HZ PHE A 3 -1.444 3.852 8.911 1.00 0.98 H new HETATM 45 N DBB A 4 1.485 3.897 3.535 1.00 0.58 N HETATM 46 CA DBB A 4 2.513 2.873 3.669 1.00 0.66 C HETATM 47 C DBB A 4 3.855 3.424 3.179 1.00 0.86 C HETATM 48 O DBB A 4 3.890 4.245 2.260 1.00 1.45 O HETATM 49 CB DBB A 4 2.652 2.384 5.135 1.00 0.60 C HETATM 50 CG DBB A 4 1.293 2.135 5.774 1.00 1.01 C HETATM 0 HG3 DBB A 4 0.716 3.060 5.773 1.00 1.01 H new HETATM 0 HG2 DBB A 4 0.758 1.373 5.207 1.00 1.01 H new HETATM 0 HB2 DBB A 4 3.198 3.127 5.717 1.00 0.60 H new HETATM 0 HA DBB A 4 2.215 2.019 3.060 1.00 0.66 H new HETATM 0 H DBB A 4 1.725 4.814 3.159 1.00 0.58 H new ATOM 57 N LEU A 5 4.949 3.069 3.856 1.00 0.75 N ATOM 58 CA LEU A 5 6.258 3.632 3.523 1.00 0.89 C ATOM 59 C LEU A 5 7.349 2.556 3.369 1.00 0.83 C ATOM 60 O LEU A 5 8.066 2.546 2.367 1.00 1.18 O ATOM 61 CB LEU A 5 6.706 4.664 4.577 1.00 1.24 C ATOM 62 CG LEU A 5 5.764 5.854 4.807 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.668 5.499 5.802 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.545 7.064 5.290 1.00 1.76 C ATOM 0 H LEU A 5 4.955 2.403 4.628 1.00 0.75 H new ATOM 0 HA LEU A 5 6.134 4.124 2.558 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.841 4.146 5.527 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.681 5.052 4.283 1.00 1.24 H new ATOM 0 HG LEU A 5 5.292 6.099 3.856 1.00 1.68 H new ATOM 0 HD11 LEU A 5 4.015 6.360 5.946 1.00 2.45 H new ATOM 0 HD12 LEU A 5 4.085 4.662 5.418 1.00 2.45 H new ATOM 0 HD13 LEU A 5 5.118 5.221 6.755 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.862 7.899 5.448 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.046 6.823 6.227 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.288 7.340 4.542 1.00 1.76 H new ATOM 76 N PRO A 6 7.561 1.687 4.383 1.00 0.96 N ATOM 77 CA PRO A 6 8.654 0.711 4.372 1.00 1.54 C ATOM 78 C PRO A 6 8.333 -0.512 3.529 1.00 2.01 C ATOM 79 O PRO A 6 7.178 -0.733 3.164 1.00 1.95 O ATOM 80 CB PRO A 6 8.819 0.316 5.850 1.00 2.00 C ATOM 81 CG PRO A 6 7.922 1.232 6.614 1.00 1.83 C ATOM 82 CD PRO A 6 6.842 1.635 5.655 1.00 1.07 C ATOM 0 HA PRO A 6 9.558 1.132 3.932 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.543 -0.726 6.010 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.855 0.424 6.171 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.503 0.732 7.487 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.468 2.103 6.977 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.027 0.912 5.633 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.405 2.599 5.915 1.00 1.07 H new ATOM 90 N GLY A 7 9.366 -1.277 3.203 1.00 2.70 N ATOM 91 CA GLY A 7 9.192 -2.476 2.409 1.00 3.34 C ATOM 92 C GLY A 7 8.499 -3.579 3.181 1.00 4.03 C ATOM 93 O GLY A 7 7.271 -3.625 3.246 1.00 4.79 O ATOM 0 H GLY A 7 10.330 -1.086 3.477 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.611 -2.238 1.518 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.166 -2.829 2.070 1.00 3.34 H new ATOM 97 N GLY A 8 9.294 -4.453 3.792 1.00 4.04 N ATOM 98 CA GLY A 8 8.746 -5.540 4.589 1.00 4.78 C ATOM 99 C GLY A 8 7.870 -6.474 3.776 1.00 4.38 C ATOM 100 O GLY A 8 6.827 -6.925 4.249 1.00 4.63 O ATOM 0 H GLY A 8 10.313 -4.428 3.750 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.563 -6.108 5.033 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.163 -5.125 5.411 1.00 4.78 H new ATOM 104 N GLY A 9 8.250 -6.691 2.524 1.00 3.95 N ATOM 105 CA GLY A 9 7.442 -7.503 1.634 1.00 3.48 C ATOM 106 C GLY A 9 6.765 -6.660 0.578 1.00 2.20 C ATOM 107 O GLY A 9 5.609 -6.895 0.221 1.00 2.33 O ATOM 0 H GLY A 9 9.104 -6.319 2.108 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.070 -8.254 1.154 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.689 -8.039 2.212 1.00 3.48 H new ATOM 111 N GLY A 10 7.450 -5.613 0.148 1.00 1.34 N ATOM 112 CA GLY A 10 6.879 -4.688 -0.804 1.00 0.67 C ATOM 113 C GLY A 10 6.734 -3.305 -0.212 1.00 0.58 C ATOM 114 O GLY A 10 7.686 -2.524 -0.205 1.00 0.84 O ATOM 0 H GLY A 10 8.399 -5.387 0.445 1.00 1.34 H new ATOM 0 HA2 GLY A 10 7.510 -4.641 -1.691 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.903 -5.051 -1.126 1.00 0.67 H new ATOM 118 N VAL A 11 5.567 -3.040 0.355 1.00 0.40 N ATOM 119 CA VAL A 11 5.288 -1.783 1.040 1.00 0.36 C ATOM 120 C VAL A 11 4.277 -2.001 2.135 1.00 0.46 C ATOM 121 O VAL A 11 3.419 -2.882 2.056 1.00 1.11 O ATOM 122 CB VAL A 11 4.738 -0.682 0.092 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.834 -0.118 -0.800 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.591 -1.225 -0.750 1.00 0.55 C ATOM 0 H VAL A 11 4.783 -3.692 0.354 1.00 0.40 H new ATOM 0 HA VAL A 11 6.242 -1.442 1.444 1.00 0.36 H new ATOM 0 HB VAL A 11 4.362 0.132 0.712 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.415 0.650 -1.450 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.618 0.319 -0.181 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.256 -0.918 -1.408 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.219 -0.439 -1.408 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.945 -2.063 -1.350 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.787 -1.562 -0.096 1.00 0.55 H new ATOM 134 N CYS A 12 4.350 -1.135 3.108 1.00 0.33 N ATOM 135 CA CYS A 12 3.374 -1.070 4.159 1.00 0.28 C ATOM 136 C CYS A 12 2.034 -0.641 3.577 1.00 0.27 C ATOM 137 O CYS A 12 1.999 0.152 2.637 1.00 0.54 O ATOM 138 CB CYS A 12 3.898 -0.092 5.204 1.00 0.38 C ATOM 139 SG CYS A 12 2.637 0.846 6.091 1.00 0.40 S ATOM 0 H CYS A 12 5.098 -0.447 3.194 1.00 0.33 H new ATOM 0 HA CYS A 12 3.216 -2.039 4.632 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.491 -0.647 5.931 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.571 0.611 4.713 1.00 0.38 H new HETATM 144 N DBB A 13 0.961 -1.297 3.993 1.00 0.29 N HETATM 145 CA DBB A 13 -0.327 -1.074 3.363 1.00 0.29 C HETATM 146 C DBB A 13 -0.401 -1.848 2.059 1.00 0.29 C HETATM 147 O DBB A 13 -0.963 -1.372 1.076 1.00 0.29 O HETATM 148 CB DBB A 13 -1.515 -1.500 4.258 1.00 0.30 C HETATM 149 CG DBB A 13 -1.225 -1.196 5.719 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.335 -1.740 6.034 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.074 -1.504 6.330 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.706 -2.566 4.134 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.408 -0.001 3.187 1.00 0.29 H new ATOM 156 N LEU A 14 0.191 -3.031 2.051 1.00 0.32 N ATOM 157 CA LEU A 14 0.252 -3.853 0.866 1.00 0.35 C ATOM 158 C LEU A 14 -1.110 -4.469 0.548 1.00 0.30 C ATOM 159 O LEU A 14 -1.450 -5.550 1.031 1.00 0.38 O ATOM 160 CB LEU A 14 1.303 -4.947 1.074 1.00 0.45 C ATOM 161 CG LEU A 14 1.324 -6.025 0.005 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.789 -5.458 -1.327 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.200 -7.190 0.437 1.00 0.63 C ATOM 0 H LEU A 14 0.641 -3.443 2.868 1.00 0.32 H new ATOM 0 HA LEU A 14 0.532 -3.231 0.016 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.287 -4.481 1.119 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.129 -5.418 2.041 1.00 0.45 H new ATOM 0 HG LEU A 14 0.307 -6.396 -0.126 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.796 -6.249 -2.077 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.110 -4.665 -1.642 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.795 -5.052 -1.219 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.202 -7.952 -0.342 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.218 -6.838 0.603 1.00 0.63 H new ATOM 0 HD23 LEU A 14 1.809 -7.617 1.361 1.00 0.63 H new HETATM 175 N DBB A 15 -1.886 -3.771 -0.267 1.00 0.24 N HETATM 176 CA DBB A 15 -3.186 -4.264 -0.691 1.00 0.31 C HETATM 177 C DBB A 15 -4.293 -3.286 -0.318 1.00 0.21 C HETATM 178 O DBB A 15 -4.016 -2.140 0.043 1.00 0.20 O HETATM 179 CB DBB A 15 -3.215 -4.517 -2.214 1.00 0.52 C HETATM 180 CG DBB A 15 -2.896 -5.978 -2.482 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.906 -6.212 -2.091 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -3.638 -6.608 -1.992 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.915 -6.163 -3.556 1.00 1.08 H new HETATM 0 HB2 DBB A 15 -2.490 -3.876 -2.715 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.358 -5.207 -0.172 1.00 0.31 H new HETATM 187 N DHA A 16 -5.539 -3.738 -0.460 1.00 0.22 N HETATM 188 CA DHA A 16 -6.614 -2.911 -0.238 1.00 0.26 C HETATM 189 CB DHA A 16 -7.533 -2.777 -1.203 1.00 0.40 C HETATM 190 C DHA A 16 -6.779 -2.198 0.974 1.00 0.25 C HETATM 191 O DHA A 16 -7.485 -1.189 1.015 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.394 -2.127 -1.049 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.420 -3.318 -2.142 1.00 0.40 H new ATOM 195 N GLU A 17 -6.146 -2.672 2.039 1.00 0.25 N ATOM 196 CA GLU A 17 -6.245 -2.012 3.330 1.00 0.31 C ATOM 197 C GLU A 17 -5.650 -0.609 3.263 1.00 0.28 C ATOM 198 O GLU A 17 -6.122 0.310 3.930 1.00 0.36 O ATOM 199 CB GLU A 17 -5.521 -2.822 4.402 1.00 0.38 C ATOM 200 CG GLU A 17 -5.918 -2.444 5.816 1.00 0.49 C ATOM 201 CD GLU A 17 -7.411 -2.546 6.040 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.974 -3.644 5.848 1.00 1.79 O ATOM 203 OE2 GLU A 17 -8.030 -1.529 6.409 1.00 2.36 O ATOM 0 H GLU A 17 -5.561 -3.508 2.033 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.301 -1.938 3.590 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.726 -3.881 4.246 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.446 -2.685 4.286 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -5.402 -3.094 6.522 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.591 -1.425 6.023 1.00 0.49 H new ATOM 210 N CYS A 18 -4.596 -0.455 2.477 1.00 0.21 N ATOM 211 CA CYS A 18 -3.920 0.825 2.378 1.00 0.22 C ATOM 212 C CYS A 18 -3.679 1.229 0.929 1.00 0.24 C ATOM 213 O CYS A 18 -4.371 2.095 0.392 1.00 0.30 O ATOM 214 CB CYS A 18 -2.572 0.766 3.078 1.00 0.23 C ATOM 215 SG CYS A 18 -2.556 -0.083 4.669 1.00 0.27 S ATOM 0 H CYS A 18 -4.194 -1.196 1.903 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.570 1.561 2.852 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.860 0.273 2.416 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.215 1.785 3.227 1.00 0.23 H new ATOM 220 N ILE A 19 -2.553 0.755 0.390 1.00 0.26 N ATOM 221 CA ILE A 19 -2.043 1.229 -0.885 1.00 0.34 C ATOM 222 C ILE A 19 -2.959 0.813 -2.042 1.00 0.40 C ATOM 223 O ILE A 19 -3.095 1.534 -3.035 1.00 0.56 O ATOM 224 CB ILE A 19 -0.585 0.734 -1.120 1.00 0.37 C ATOM 225 CG1 ILE A 19 0.262 1.808 -1.817 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.544 -0.575 -1.908 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.033 1.967 -3.288 1.00 1.88 C ATOM 0 H ILE A 19 -1.977 0.036 0.828 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.028 2.318 -0.852 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.156 0.541 -0.137 1.00 0.37 H new ATOM 0 HG12 ILE A 19 0.099 2.764 -1.319 1.00 1.36 H new ATOM 0 HG13 ILE A 19 1.316 1.561 -1.694 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.492 -0.883 -2.049 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.081 -1.348 -1.358 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.014 -0.429 -2.880 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.607 2.744 -3.705 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.159 1.025 -3.801 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.078 2.247 -3.421 1.00 1.88 H new HETATM 239 N TEE A 20 -3.610 -0.333 -1.889 1.00 0.49 N HETATM 240 CB TEE A 20 -4.272 -2.095 -3.379 1.00 0.68 C HETATM 241 CA TEE A 20 -4.436 -0.785 -2.881 1.00 0.60 C HETATM 242 SG TEE A 20 -4.261 -3.893 -3.551 1.00 0.89 S HETATM 0 HN1 TEE A 20 -2.882 -0.942 -1.515 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -3.855 -1.841 -4.354 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.215 -0.138 -3.284 1.00 0.60 H new TER 246 TEE A 20