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 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 H1 : 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 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 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 20 TEE HN2 : A 20 TEE N : A 19 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 131:sc= 0.0421 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.672 6.471 -1.534 1.00 3.15 N ATOM 2 CA CYS A 1 2.236 6.249 -1.797 1.00 2.26 C ATOM 3 C CYS A 1 2.002 4.882 -2.417 1.00 1.98 C ATOM 4 O CYS A 1 2.859 4.384 -3.148 1.00 2.33 O ATOM 5 CB CYS A 1 1.705 7.349 -2.712 1.00 2.34 C ATOM 6 SG CYS A 1 -0.028 7.118 -3.142 1.00 1.91 S ATOM 0 H1 CYS A 1 3.954 7.399 -1.910 1.00 3.15 H new ATOM 0 H2 CYS A 1 3.845 6.446 -0.509 1.00 3.15 H new ATOM 0 H3 CYS A 1 4.229 5.725 -1.998 1.00 3.15 H new ATOM 0 HA CYS A 1 1.699 6.282 -0.849 1.00 2.26 H new ATOM 0 HB2 CYS A 1 1.828 8.315 -2.222 1.00 2.34 H new ATOM 0 HB3 CYS A 1 2.301 7.376 -3.624 1.00 2.34 H new HETATM 13 N DBB A 2 0.866 4.243 -2.107 1.00 1.75 N HETATM 14 CA DBB A 2 -0.180 4.807 -1.237 1.00 1.40 C HETATM 15 C DBB A 2 0.234 4.838 0.235 1.00 1.07 C HETATM 16 O DBB A 2 1.400 5.056 0.564 1.00 1.04 O HETATM 17 CB DBB A 2 -0.603 6.226 -1.679 1.00 1.37 C HETATM 18 CG DBB A 2 -1.989 6.201 -2.304 1.00 2.04 C HETATM 0 HG3 DBB A 2 -1.983 5.547 -3.176 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -2.710 5.829 -1.576 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -2.269 7.209 -2.609 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -0.598 6.897 -0.820 1.00 1.37 H new HETATM 0 HA DBB A 2 -1.033 4.137 -1.340 1.00 1.40 H new ATOM 25 N PHE A 3 -0.742 4.632 1.112 1.00 0.92 N ATOM 26 CA PHE A 3 -0.511 4.639 2.550 1.00 0.68 C ATOM 27 C PHE A 3 0.527 3.591 2.941 1.00 0.63 C ATOM 28 O PHE A 3 0.264 2.391 2.898 1.00 0.81 O ATOM 29 CB PHE A 3 -1.820 4.384 3.299 1.00 0.75 C ATOM 30 CG PHE A 3 -1.707 4.560 4.787 1.00 0.72 C ATOM 31 CD1 PHE A 3 -1.229 5.744 5.323 1.00 0.68 C ATOM 32 CD2 PHE A 3 -2.079 3.540 5.649 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.124 5.909 6.690 1.00 0.82 C ATOM 34 CE2 PHE A 3 -1.975 3.699 7.017 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.498 4.885 7.539 1.00 0.98 C ATOM 0 H PHE A 3 -1.711 4.456 0.847 1.00 0.92 H new ATOM 0 HA PHE A 3 -0.128 5.622 2.826 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.584 5.062 2.919 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.159 3.370 3.086 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.935 6.548 4.664 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -2.454 2.611 5.246 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.750 6.838 7.095 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.267 2.896 7.678 1.00 1.03 H new ATOM 0 HZ PHE A 3 -1.417 5.012 8.608 1.00 0.98 H new HETATM 45 N DBB A 4 1.714 4.069 3.276 1.00 0.58 N HETATM 46 CA DBB A 4 2.844 3.219 3.616 1.00 0.66 C HETATM 47 C DBB A 4 4.141 3.957 3.270 1.00 0.86 C HETATM 48 O DBB A 4 4.268 4.479 2.162 1.00 1.45 O HETATM 49 CB DBB A 4 2.820 2.801 5.110 1.00 0.60 C HETATM 50 CG DBB A 4 2.265 3.915 5.991 1.00 1.01 C HETATM 0 HG3 DBB A 4 2.889 4.803 5.891 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.247 4.150 5.682 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.262 3.589 7.031 1.00 1.01 H new HETATM 0 HB2 DBB A 4 3.829 2.547 5.435 1.00 0.60 H new HETATM 0 HA DBB A 4 2.781 2.299 3.035 1.00 0.66 H new HETATM 0 H DBB A 4 1.874 4.993 2.875 1.00 0.58 H new ATOM 57 N LEU A 5 5.053 4.103 4.229 1.00 0.75 N ATOM 58 CA LEU A 5 6.255 4.910 4.003 1.00 0.89 C ATOM 59 C LEU A 5 7.271 4.277 3.022 1.00 0.83 C ATOM 60 O LEU A 5 7.936 5.017 2.291 1.00 1.18 O ATOM 61 CB LEU A 5 6.926 5.299 5.337 1.00 1.24 C ATOM 62 CG LEU A 5 7.475 4.159 6.204 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.917 3.840 5.836 1.00 2.45 C ATOM 64 CD2 LEU A 5 7.373 4.521 7.678 1.00 1.76 C ATOM 0 H LEU A 5 4.988 3.682 5.156 1.00 0.75 H new ATOM 0 HA LEU A 5 5.907 5.818 3.509 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.747 5.981 5.116 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.201 5.856 5.930 1.00 1.24 H new ATOM 0 HG LEU A 5 6.873 3.270 6.017 1.00 1.68 H new ATOM 0 HD11 LEU A 5 9.282 3.028 6.465 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.967 3.539 4.790 1.00 2.45 H new ATOM 0 HD13 LEU A 5 9.536 4.724 5.989 1.00 2.45 H new ATOM 0 HD21 LEU A 5 7.766 3.703 8.282 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.951 5.425 7.871 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.329 4.695 7.939 1.00 1.76 H new ATOM 76 N PRO A 6 7.459 2.929 2.990 1.00 0.96 N ATOM 77 CA PRO A 6 8.443 2.303 2.091 1.00 1.54 C ATOM 78 C PRO A 6 8.115 2.516 0.613 1.00 2.01 C ATOM 79 O PRO A 6 6.959 2.743 0.247 1.00 1.95 O ATOM 80 CB PRO A 6 8.373 0.810 2.438 1.00 2.00 C ATOM 81 CG PRO A 6 7.726 0.751 3.776 1.00 1.83 C ATOM 82 CD PRO A 6 6.785 1.917 3.823 1.00 1.07 C ATOM 0 HA PRO A 6 9.433 2.739 2.230 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.794 0.260 1.696 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.367 0.364 2.461 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.191 -0.189 3.911 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.467 0.814 4.573 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.803 1.658 3.426 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.633 2.271 4.843 1.00 1.07 H new ATOM 90 N GLY A 7 9.134 2.419 -0.230 1.00 2.70 N ATOM 91 CA GLY A 7 8.945 2.579 -1.659 1.00 3.34 C ATOM 92 C GLY A 7 9.425 1.371 -2.434 1.00 4.03 C ATOM 93 O GLY A 7 10.615 1.242 -2.726 1.00 4.79 O ATOM 0 H GLY A 7 10.096 2.231 0.053 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.889 2.747 -1.868 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.482 3.464 -1.999 1.00 3.34 H new ATOM 97 N GLY A 8 8.508 0.467 -2.738 1.00 4.04 N ATOM 98 CA GLY A 8 8.862 -0.738 -3.461 1.00 4.78 C ATOM 99 C GLY A 8 7.663 -1.632 -3.699 1.00 4.38 C ATOM 100 O GLY A 8 6.526 -1.156 -3.738 1.00 4.63 O ATOM 0 H GLY A 8 7.520 0.546 -2.496 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.308 -0.468 -4.418 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.618 -1.288 -2.900 1.00 4.78 H new ATOM 104 N GLY A 9 7.910 -2.928 -3.824 1.00 3.95 N ATOM 105 CA GLY A 9 6.830 -3.873 -4.016 1.00 3.48 C ATOM 106 C GLY A 9 6.317 -4.410 -2.699 1.00 2.20 C ATOM 107 O GLY A 9 5.111 -4.558 -2.506 1.00 2.33 O ATOM 0 H GLY A 9 8.842 -3.342 -3.796 1.00 3.95 H new ATOM 0 HA2 GLY A 9 6.015 -3.390 -4.554 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.176 -4.700 -4.636 1.00 3.48 H new ATOM 111 N GLY A 10 7.226 -4.595 -1.755 1.00 1.34 N ATOM 112 CA GLY A 10 6.834 -5.012 -0.426 1.00 0.67 C ATOM 113 C GLY A 10 6.753 -3.829 0.509 1.00 0.58 C ATOM 114 O GLY A 10 7.763 -3.406 1.072 1.00 0.84 O ATOM 0 H GLY A 10 8.229 -4.464 -1.886 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.867 -5.514 -0.468 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.552 -5.736 -0.041 1.00 0.67 H new ATOM 118 N VAL A 11 5.591 -3.194 0.542 1.00 0.40 N ATOM 119 CA VAL A 11 5.421 -1.961 1.292 1.00 0.36 C ATOM 120 C VAL A 11 4.300 -2.054 2.297 1.00 0.46 C ATOM 121 O VAL A 11 3.390 -2.875 2.184 1.00 1.11 O ATOM 122 CB VAL A 11 5.145 -0.752 0.369 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.361 -0.443 -0.484 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.925 -1.005 -0.508 1.00 0.55 C ATOM 0 H VAL A 11 4.752 -3.513 0.058 1.00 0.40 H new ATOM 0 HA VAL A 11 6.365 -1.811 1.816 1.00 0.36 H new ATOM 0 HB VAL A 11 4.936 0.114 0.998 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.147 0.411 -1.127 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.208 -0.208 0.161 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.603 -1.309 -1.100 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.751 -0.140 -1.148 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.098 -1.886 -1.127 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.052 -1.171 0.123 1.00 0.55 H new ATOM 134 N CYS A 12 4.342 -1.115 3.212 1.00 0.33 N ATOM 135 CA CYS A 12 3.301 -0.920 4.185 1.00 0.28 C ATOM 136 C CYS A 12 1.992 -0.584 3.485 1.00 0.27 C ATOM 137 O CYS A 12 1.988 0.137 2.487 1.00 0.54 O ATOM 138 CB CYS A 12 3.756 0.207 5.104 1.00 0.38 C ATOM 139 SG CYS A 12 2.441 1.191 5.845 1.00 0.40 S ATOM 0 H CYS A 12 5.115 -0.455 3.300 1.00 0.33 H new ATOM 0 HA CYS A 12 3.123 -1.823 4.769 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.358 -0.223 5.905 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.407 0.872 4.537 1.00 0.38 H new HETATM 144 N DBB A 13 0.902 -1.184 3.946 1.00 0.29 N HETATM 145 CA DBB A 13 -0.388 -0.997 3.296 1.00 0.29 C HETATM 146 C DBB A 13 -0.433 -1.712 1.958 1.00 0.29 C HETATM 147 O DBB A 13 -1.034 -1.217 1.013 1.00 0.29 O HETATM 148 CB DBB A 13 -1.571 -1.500 4.153 1.00 0.30 C HETATM 149 CG DBB A 13 -1.187 -1.592 5.622 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.355 -2.286 5.738 1.00 0.42 H new HETATM 0 HG2 DBB A 13 -0.891 -0.607 5.983 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.040 -1.949 6.199 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.891 -2.479 3.796 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.493 0.079 3.157 1.00 0.29 H new ATOM 156 N LEU A 14 0.182 -2.880 1.887 1.00 0.32 N ATOM 157 CA LEU A 14 0.266 -3.626 0.653 1.00 0.35 C ATOM 158 C LEU A 14 -1.082 -4.236 0.269 1.00 0.30 C ATOM 159 O LEU A 14 -1.423 -5.348 0.678 1.00 0.38 O ATOM 160 CB LEU A 14 1.326 -4.716 0.801 1.00 0.45 C ATOM 161 CG LEU A 14 1.393 -5.703 -0.348 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.800 -5.009 -1.638 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.347 -6.841 -0.022 1.00 0.63 C ATOM 0 H LEU A 14 0.634 -3.332 2.682 1.00 0.32 H new ATOM 0 HA LEU A 14 0.548 -2.943 -0.149 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.301 -4.241 0.910 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.134 -5.266 1.722 1.00 0.45 H new ATOM 0 HG LEU A 14 0.398 -6.123 -0.493 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.841 -5.739 -2.447 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.070 -4.237 -1.882 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.782 -4.553 -1.512 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.381 -7.538 -0.859 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.345 -6.440 0.157 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.000 -7.362 0.870 1.00 0.63 H new HETATM 175 N DBB A 15 -1.836 -3.492 -0.531 1.00 0.24 N HETATM 176 CA DBB A 15 -3.114 -3.959 -1.053 1.00 0.31 C HETATM 177 C DBB A 15 -4.266 -3.151 -0.479 1.00 0.21 C HETATM 178 O DBB A 15 -4.071 -2.022 -0.017 1.00 0.20 O HETATM 179 CB DBB A 15 -3.147 -3.864 -2.598 1.00 0.52 C HETATM 180 CG DBB A 15 -2.289 -4.971 -3.185 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.263 -4.861 -2.834 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -2.679 -5.939 -2.870 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.309 -4.909 -4.273 1.00 1.08 H new HETATM 0 HA DBB A 15 -3.225 -5.001 -0.754 1.00 0.31 H new HETATM 187 N DHA A 16 -5.468 -3.725 -0.542 1.00 0.22 N HETATM 188 CA DHA A 16 -6.587 -3.055 -0.117 1.00 0.26 C HETATM 189 CB DHA A 16 -7.637 -2.954 -0.943 1.00 0.40 C HETATM 190 C DHA A 16 -6.657 -2.469 1.166 1.00 0.25 C HETATM 191 O DHA A 16 -7.403 -1.512 1.378 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.534 -2.425 -0.622 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.594 -3.401 -1.936 1.00 0.40 H new HETATM 0 H DHA A 16 -5.444 -4.137 -1.475 1.00 0.22 H new ATOM 195 N GLU A 17 -5.872 -2.997 2.097 1.00 0.25 N ATOM 196 CA GLU A 17 -5.842 -2.473 3.451 1.00 0.31 C ATOM 197 C GLU A 17 -5.367 -1.021 3.462 1.00 0.28 C ATOM 198 O GLU A 17 -5.825 -0.215 4.275 1.00 0.36 O ATOM 199 CB GLU A 17 -4.928 -3.329 4.329 1.00 0.38 C ATOM 200 CG GLU A 17 -5.071 -3.055 5.818 1.00 0.49 C ATOM 201 CD GLU A 17 -6.427 -3.467 6.357 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.454 -2.931 5.888 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.474 -4.331 7.258 1.00 1.79 O ATOM 0 H GLU A 17 -5.248 -3.788 1.936 1.00 0.25 H new ATOM 0 HA GLU A 17 -6.855 -2.507 3.852 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.141 -4.381 4.141 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.893 -3.156 4.036 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.291 -3.590 6.359 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.917 -1.992 6.005 1.00 0.49 H new ATOM 210 N CYS A 18 -4.478 -0.678 2.534 1.00 0.21 N ATOM 211 CA CYS A 18 -3.988 0.688 2.435 1.00 0.22 C ATOM 212 C CYS A 18 -3.883 1.157 0.986 1.00 0.24 C ATOM 213 O CYS A 18 -4.681 1.981 0.539 1.00 0.30 O ATOM 214 CB CYS A 18 -2.614 0.837 3.069 1.00 0.23 C ATOM 215 SG CYS A 18 -2.393 0.021 4.666 1.00 0.27 S ATOM 0 H CYS A 18 -4.087 -1.322 1.847 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.716 1.300 2.967 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.870 0.445 2.376 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.405 1.900 3.193 1.00 0.23 H new ATOM 220 N ILE A 19 -2.758 0.814 0.341 1.00 0.26 N ATOM 221 CA ILE A 19 -2.402 1.406 -0.939 1.00 0.34 C ATOM 222 C ILE A 19 -3.433 1.096 -2.021 1.00 0.40 C ATOM 223 O ILE A 19 -3.640 1.888 -2.942 1.00 0.56 O ATOM 224 CB ILE A 19 -1.006 0.962 -1.434 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.990 -0.525 -1.804 1.00 1.36 C ATOM 226 CG2 ILE A 19 0.056 1.269 -0.390 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.323 -0.992 -2.394 1.00 1.88 C ATOM 0 H ILE A 19 -2.086 0.131 0.691 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.381 2.481 -0.760 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.777 1.529 -2.336 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.208 -1.114 -0.913 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.789 -0.721 -2.519 1.00 1.36 H new ATOM 0 HG21 ILE A 19 1.031 0.949 -0.758 1.00 1.21 H new ATOM 0 HG22 ILE A 19 0.076 2.341 -0.195 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.176 0.737 0.533 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.258 -2.054 -2.631 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.534 -0.430 -3.304 1.00 1.88 H new ATOM 0 HD13 ILE A 19 1.124 -0.829 -1.673 1.00 1.88 H new HETATM 239 N TEE A 20 -4.057 -0.070 -1.915 1.00 0.49 N HETATM 240 CB TEE A 20 -5.035 -1.785 -3.274 1.00 0.68 C HETATM 241 CA TEE A 20 -4.972 -0.440 -2.862 1.00 0.60 C HETATM 242 SG TEE A 20 -4.358 -3.357 -3.844 1.00 0.89 S HETATM 0 HN1 TEE A 20 -3.428 -0.766 -1.514 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -6.102 -1.998 -3.215 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.646 0.300 -3.294 1.00 0.60 H new TER 246 TEE A 20