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 HB3 : A 2 DBB CB : 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 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 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+ -109:sc= 0.0508 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.719 8.897 0.361 1.00 3.15 N ATOM 2 CA CYS A 1 2.264 8.664 0.258 1.00 2.26 C ATOM 3 C CYS A 1 1.976 7.700 -0.900 1.00 1.98 C ATOM 4 O CYS A 1 2.820 7.556 -1.788 1.00 2.33 O ATOM 5 CB CYS A 1 1.560 10.007 0.059 1.00 2.34 C ATOM 6 SG CYS A 1 -0.045 10.072 0.869 1.00 1.91 S ATOM 0 H1 CYS A 1 4.086 8.428 1.213 1.00 3.15 H new ATOM 0 H2 CYS A 1 4.193 8.509 -0.479 1.00 3.15 H new ATOM 0 H3 CYS A 1 3.904 9.919 0.422 1.00 3.15 H new ATOM 0 HA CYS A 1 1.886 8.207 1.173 1.00 2.26 H new ATOM 0 HB2 CYS A 1 2.192 10.806 0.448 1.00 2.34 H new ATOM 0 HB3 CYS A 1 1.433 10.192 -1.008 1.00 2.34 H new HETATM 13 N DBB A 2 0.856 6.949 -0.868 1.00 1.75 N HETATM 14 CA DBB A 2 -0.191 7.048 0.161 1.00 1.40 C HETATM 15 C DBB A 2 0.261 6.524 1.524 1.00 1.07 C HETATM 16 O DBB A 2 1.445 6.563 1.862 1.00 1.04 O HETATM 17 CB DBB A 2 -0.705 8.497 0.305 1.00 1.37 C HETATM 18 CG DBB A 2 -1.841 8.767 -0.668 1.00 2.04 C HETATM 0 HG3 DBB A 2 -1.488 8.620 -1.689 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -2.664 8.081 -0.466 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -2.187 9.794 -0.548 1.00 2.04 H new HETATM 0 HA DBB A 2 -1.005 6.410 -0.184 1.00 1.40 H new ATOM 25 N PHE A 3 -0.694 6.028 2.303 1.00 0.92 N ATOM 26 CA PHE A 3 -0.409 5.514 3.635 1.00 0.68 C ATOM 27 C PHE A 3 0.469 4.269 3.563 1.00 0.63 C ATOM 28 O PHE A 3 0.003 3.187 3.207 1.00 0.81 O ATOM 29 CB PHE A 3 -1.708 5.202 4.382 1.00 0.75 C ATOM 30 CG PHE A 3 -1.502 4.904 5.843 1.00 0.72 C ATOM 31 CD1 PHE A 3 -0.748 5.750 6.638 1.00 0.68 C ATOM 32 CD2 PHE A 3 -2.059 3.772 6.419 1.00 0.92 C ATOM 33 CE1 PHE A 3 -0.558 5.478 7.980 1.00 0.82 C ATOM 34 CE2 PHE A 3 -1.873 3.495 7.760 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.125 4.356 8.544 1.00 0.98 C ATOM 0 H PHE A 3 -1.676 5.972 2.032 1.00 0.92 H new ATOM 0 HA PHE A 3 0.133 6.285 4.183 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.387 6.049 4.284 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.194 4.348 3.910 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.303 6.633 6.205 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -2.646 3.098 5.812 1.00 0.92 H new ATOM 0 HE1 PHE A 3 0.035 6.146 8.587 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.310 2.609 8.195 1.00 1.03 H new ATOM 0 HZ PHE A 3 -0.986 4.149 9.595 1.00 0.98 H new HETATM 45 N DBB A 4 1.744 4.448 3.866 1.00 0.58 N HETATM 46 CA DBB A 4 2.719 3.368 3.829 1.00 0.66 C HETATM 47 C DBB A 4 4.103 3.938 3.490 1.00 0.86 C HETATM 48 O DBB A 4 4.330 4.362 2.356 1.00 1.45 O HETATM 49 CB DBB A 4 2.757 2.596 5.179 1.00 0.60 C HETATM 50 CG DBB A 4 2.477 3.511 6.365 1.00 1.01 C HETATM 0 HG3 DBB A 4 3.229 4.299 6.402 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.489 3.957 6.255 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.513 2.932 7.288 1.00 1.01 H new HETATM 0 HA DBB A 4 2.424 2.658 3.056 1.00 0.66 H new HETATM 0 H DBB A 4 2.038 5.407 3.680 1.00 0.58 H new ATOM 57 N LEU A 5 4.959 4.095 4.502 1.00 0.75 N ATOM 58 CA LEU A 5 6.253 4.756 4.326 1.00 0.89 C ATOM 59 C LEU A 5 7.152 4.052 3.294 1.00 0.83 C ATOM 60 O LEU A 5 7.629 4.701 2.362 1.00 1.18 O ATOM 61 CB LEU A 5 6.979 4.868 5.673 1.00 1.24 C ATOM 62 CG LEU A 5 6.275 5.728 6.725 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.027 5.675 8.047 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.153 7.165 6.241 1.00 1.76 C ATOM 0 H LEU A 5 4.779 3.773 5.453 1.00 0.75 H new ATOM 0 HA LEU A 5 6.047 5.752 3.935 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.115 3.865 6.079 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.974 5.278 5.498 1.00 1.24 H new ATOM 0 HG LEU A 5 5.273 5.329 6.882 1.00 1.68 H new ATOM 0 HD11 LEU A 5 6.512 6.292 8.783 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.068 4.645 8.401 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.041 6.050 7.904 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.650 7.763 7.001 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.147 7.573 6.057 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.574 7.190 5.318 1.00 1.76 H new ATOM 76 N PRO A 6 7.433 2.734 3.441 1.00 0.96 N ATOM 77 CA PRO A 6 8.308 2.018 2.502 1.00 1.54 C ATOM 78 C PRO A 6 7.727 1.967 1.092 1.00 2.01 C ATOM 79 O PRO A 6 6.509 2.020 0.912 1.00 1.95 O ATOM 80 CB PRO A 6 8.418 0.610 3.095 1.00 2.00 C ATOM 81 CG PRO A 6 7.235 0.475 3.986 1.00 1.83 C ATOM 82 CD PRO A 6 6.961 1.850 4.521 1.00 1.07 C ATOM 0 HA PRO A 6 9.272 2.514 2.393 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.412 -0.149 2.313 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.347 0.487 3.651 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.375 0.091 3.437 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.435 -0.226 4.796 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.901 1.998 4.727 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.496 2.033 5.453 1.00 1.07 H new ATOM 90 N GLY A 7 8.602 1.911 0.098 1.00 2.70 N ATOM 91 CA GLY A 7 8.162 1.905 -1.283 1.00 3.34 C ATOM 92 C GLY A 7 9.115 1.150 -2.186 1.00 4.03 C ATOM 93 O GLY A 7 9.553 1.671 -3.209 1.00 4.79 O ATOM 0 H GLY A 7 9.613 1.869 0.224 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.172 1.453 -1.345 1.00 3.34 H new ATOM 0 HA3 GLY A 7 8.067 2.932 -1.636 1.00 3.34 H new ATOM 97 N GLY A 8 9.461 -0.068 -1.791 1.00 4.04 N ATOM 98 CA GLY A 8 10.383 -0.869 -2.575 1.00 4.78 C ATOM 99 C GLY A 8 9.792 -2.206 -2.973 1.00 4.38 C ATOM 100 O GLY A 8 10.494 -3.215 -3.017 1.00 4.63 O ATOM 0 H GLY A 8 9.120 -0.517 -0.941 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.666 -0.318 -3.472 1.00 4.78 H new ATOM 0 HA3 GLY A 8 11.295 -1.034 -2.001 1.00 4.78 H new ATOM 104 N GLY A 9 8.494 -2.219 -3.232 1.00 3.95 N ATOM 105 CA GLY A 9 7.824 -3.453 -3.593 1.00 3.48 C ATOM 106 C GLY A 9 6.783 -3.849 -2.569 1.00 2.20 C ATOM 107 O GLY A 9 5.646 -3.376 -2.620 1.00 2.33 O ATOM 0 H GLY A 9 7.891 -1.397 -3.199 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.349 -3.337 -4.567 1.00 3.48 H new ATOM 0 HA3 GLY A 9 8.560 -4.251 -3.690 1.00 3.48 H new ATOM 111 N GLY A 10 7.206 -4.614 -1.572 1.00 1.34 N ATOM 112 CA GLY A 10 6.328 -4.948 -0.470 1.00 0.67 C ATOM 113 C GLY A 10 6.138 -3.770 0.457 1.00 0.58 C ATOM 114 O GLY A 10 6.963 -3.521 1.337 1.00 0.84 O ATOM 0 H GLY A 10 8.144 -5.010 -1.507 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.361 -5.269 -0.857 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.743 -5.788 0.087 1.00 0.67 H new ATOM 118 N VAL A 11 5.140 -2.956 0.168 1.00 0.40 N ATOM 119 CA VAL A 11 4.928 -1.721 0.904 1.00 0.36 C ATOM 120 C VAL A 11 4.041 -1.929 2.101 1.00 0.46 C ATOM 121 O VAL A 11 3.259 -2.878 2.182 1.00 1.11 O ATOM 122 CB VAL A 11 4.306 -0.610 0.027 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.268 -0.185 -1.069 1.00 0.61 C ATOM 124 CG2 VAL A 11 2.988 -1.073 -0.573 1.00 0.55 C ATOM 0 H VAL A 11 4.461 -3.127 -0.573 1.00 0.40 H new ATOM 0 HA VAL A 11 5.919 -1.405 1.230 1.00 0.36 H new ATOM 0 HB VAL A 11 4.110 0.253 0.664 1.00 0.43 H new ATOM 0 HG11 VAL A 11 4.809 0.597 -1.673 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.186 0.195 -0.620 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.501 -1.042 -1.701 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.568 -0.276 -1.186 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.159 -1.954 -1.191 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.291 -1.321 0.227 1.00 0.55 H new ATOM 134 N CYS A 12 4.114 -0.965 2.977 1.00 0.33 N ATOM 135 CA CYS A 12 3.234 -0.880 4.103 1.00 0.28 C ATOM 136 C CYS A 12 1.849 -0.461 3.627 1.00 0.27 C ATOM 137 O CYS A 12 1.658 0.661 3.174 1.00 0.54 O ATOM 138 CB CYS A 12 3.840 0.103 5.095 1.00 0.38 C ATOM 139 SG CYS A 12 2.651 1.031 6.072 1.00 0.40 S ATOM 0 H CYS A 12 4.796 -0.208 2.926 1.00 0.33 H new ATOM 0 HA CYS A 12 3.118 -1.842 4.603 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.494 -0.445 5.773 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.466 0.808 4.548 1.00 0.38 H new HETATM 144 N DBB A 13 0.990 -1.447 3.442 1.00 0.29 N HETATM 145 CA DBB A 13 -0.272 -1.216 2.779 1.00 0.29 C HETATM 146 C DBB A 13 -0.300 -1.971 1.472 1.00 0.29 C HETATM 147 O DBB A 13 -0.961 -1.553 0.529 1.00 0.29 O HETATM 148 CB DBB A 13 -1.491 -1.661 3.620 1.00 0.30 C HETATM 149 CG DBB A 13 -1.163 -1.672 5.106 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.342 -2.364 5.292 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.040 -1.989 5.670 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.807 -2.656 3.308 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.348 -0.140 2.623 1.00 0.29 H new ATOM 156 N LEU A 14 0.401 -3.097 1.426 1.00 0.32 N ATOM 157 CA LEU A 14 0.430 -3.919 0.246 1.00 0.35 C ATOM 158 C LEU A 14 -0.896 -4.654 0.099 1.00 0.30 C ATOM 159 O LEU A 14 -1.030 -5.820 0.476 1.00 0.38 O ATOM 160 CB LEU A 14 1.597 -4.903 0.333 1.00 0.45 C ATOM 161 CG LEU A 14 1.625 -5.953 -0.762 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.875 -5.314 -2.120 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.673 -7.013 -0.465 1.00 0.63 C ATOM 0 H LEU A 14 0.957 -3.454 2.203 1.00 0.32 H new ATOM 0 HA LEU A 14 0.574 -3.293 -0.635 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.531 -4.341 0.303 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.559 -5.406 1.299 1.00 0.45 H new ATOM 0 HG LEU A 14 0.649 -6.437 -0.791 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.891 -6.087 -2.888 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.080 -4.601 -2.339 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.834 -4.796 -2.107 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.676 -7.756 -1.263 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.656 -6.545 -0.401 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.440 -7.499 0.482 1.00 0.63 H new HETATM 175 N DBB A 15 -1.902 -3.911 -0.313 1.00 0.24 N HETATM 176 CA DBB A 15 -3.248 -4.433 -0.425 1.00 0.31 C HETATM 177 C DBB A 15 -4.245 -3.328 -0.140 1.00 0.21 C HETATM 178 O DBB A 15 -3.853 -2.239 0.290 1.00 0.20 O HETATM 179 CB DBB A 15 -3.502 -5.020 -1.826 1.00 0.52 C HETATM 180 CG DBB A 15 -3.277 -6.513 -1.796 1.00 1.08 C HETATM 0 HG3 DBB A 15 -2.250 -6.720 -1.497 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -3.962 -6.970 -1.082 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -3.457 -6.928 -2.788 1.00 1.08 H new HETATM 0 HB3 DBB A 15 -4.522 -4.802 -2.144 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.369 -5.235 0.304 1.00 0.31 H new HETATM 0 H DBB A 15 -1.753 -2.931 -0.073 1.00 0.24 H new HETATM 187 N DHA A 16 -5.521 -3.586 -0.400 1.00 0.22 N HETATM 188 CA DHA A 16 -6.457 -2.607 -0.203 1.00 0.26 C HETATM 189 CB DHA A 16 -7.159 -2.159 -1.245 1.00 0.40 C HETATM 190 C DHA A 16 -6.673 -2.049 1.081 1.00 0.25 C HETATM 191 O DHA A 16 -7.340 -1.022 1.219 1.00 0.30 O HETATM 0 HB2 DHA A 16 -7.908 -1.380 -1.103 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -6.984 -2.572 -2.238 1.00 0.40 H new ATOM 195 N GLU A 17 -6.040 -2.649 2.087 1.00 0.25 N ATOM 196 CA GLU A 17 -6.076 -2.131 3.445 1.00 0.31 C ATOM 197 C GLU A 17 -5.504 -0.722 3.471 1.00 0.28 C ATOM 198 O GLU A 17 -6.034 0.167 4.136 1.00 0.36 O ATOM 199 CB GLU A 17 -5.255 -3.034 4.372 1.00 0.38 C ATOM 200 CG GLU A 17 -5.404 -2.711 5.851 1.00 0.49 C ATOM 201 CD GLU A 17 -6.796 -2.986 6.394 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.689 -3.318 5.588 1.00 2.36 O ATOM 203 OE2 GLU A 17 -7.010 -2.872 7.620 1.00 1.79 O ATOM 0 H GLU A 17 -5.492 -3.503 1.981 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.110 -2.110 3.790 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.551 -4.070 4.206 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.203 -2.955 4.099 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.680 -3.296 6.417 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.161 -1.661 6.012 1.00 0.49 H new ATOM 210 N CYS A 18 -4.475 -0.502 2.660 1.00 0.21 N ATOM 211 CA CYS A 18 -3.893 0.819 2.522 1.00 0.22 C ATOM 212 C CYS A 18 -3.782 1.197 1.053 1.00 0.24 C ATOM 213 O CYS A 18 -4.630 1.899 0.507 1.00 0.30 O ATOM 214 CB CYS A 18 -2.493 0.876 3.128 1.00 0.23 C ATOM 215 SG CYS A 18 -2.196 -0.253 4.502 1.00 0.27 S ATOM 0 H CYS A 18 -4.031 -1.223 2.091 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.547 1.514 3.049 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.767 0.664 2.343 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.305 1.894 3.470 1.00 0.23 H new ATOM 220 N ILE A 19 -2.672 0.778 0.454 1.00 0.26 N ATOM 221 CA ILE A 19 -2.329 1.121 -0.910 1.00 0.34 C ATOM 222 C ILE A 19 -3.277 0.465 -1.908 1.00 0.40 C ATOM 223 O ILE A 19 -4.181 1.118 -2.438 1.00 0.56 O ATOM 224 CB ILE A 19 -0.857 0.738 -1.195 1.00 0.37 C ATOM 225 CG1 ILE A 19 0.067 1.609 -0.352 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.502 0.863 -2.664 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.187 3.074 -0.564 1.00 1.88 C ATOM 0 H ILE A 19 -1.981 0.184 0.913 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.438 2.199 -1.032 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.728 -0.310 -0.926 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.069 1.367 0.702 1.00 1.36 H new ATOM 0 HG13 ILE A 19 1.104 1.382 -0.600 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.541 0.583 -2.811 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.141 0.203 -3.250 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.650 1.893 -2.988 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.495 3.655 0.057 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.024 3.323 -1.613 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.216 3.308 -0.291 1.00 1.88 H new HETATM 239 N TEE A 20 -3.077 -0.817 -2.159 1.00 0.49 N HETATM 240 CB TEE A 20 -3.560 -2.733 -3.526 1.00 0.68 C HETATM 241 CA TEE A 20 -3.901 -1.461 -3.042 1.00 0.60 C HETATM 242 SG TEE A 20 -2.772 -4.339 -3.329 1.00 0.89 S HETATM 0 HN1 TEE A 20 -2.212 -1.262 -1.851 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -3.989 -2.764 -4.527 1.00 0.68 H new HETATM 0 HA TEE A 20 -4.825 -0.984 -3.370 1.00 0.60 H new TER 246 TEE A 20