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 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 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 NoAdj-H: A 20 TEE HN1 : A 20 TEE N : A 19 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -108:sc= 0.0189 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.509 8.394 -0.133 1.00 3.15 N ATOM 2 CA CYS A 1 3.239 7.847 -0.661 1.00 2.26 C ATOM 3 C CYS A 1 3.524 6.641 -1.552 1.00 1.98 C ATOM 4 O CYS A 1 4.637 6.522 -2.064 1.00 2.33 O ATOM 5 CB CYS A 1 2.512 8.941 -1.439 1.00 2.34 C ATOM 6 SG CYS A 1 0.728 8.846 -1.251 1.00 1.91 S ATOM 0 H1 CYS A 1 4.587 8.174 0.880 1.00 3.15 H new ATOM 0 H2 CYS A 1 5.309 7.968 -0.643 1.00 3.15 H new ATOM 0 H3 CYS A 1 4.524 9.425 -0.265 1.00 3.15 H new ATOM 0 HA CYS A 1 2.604 7.517 0.161 1.00 2.26 H new ATOM 0 HB2 CYS A 1 2.859 9.917 -1.099 1.00 2.34 H new ATOM 0 HB3 CYS A 1 2.768 8.863 -2.496 1.00 2.34 H new HETATM 13 N DBB A 2 2.574 5.698 -1.696 1.00 1.75 N HETATM 14 CA DBB A 2 1.222 5.777 -1.120 1.00 1.40 C HETATM 15 C DBB A 2 1.218 5.620 0.399 1.00 1.07 C HETATM 16 O DBB A 2 2.245 5.790 1.059 1.00 1.04 O HETATM 17 CB DBB A 2 0.510 7.082 -1.526 1.00 1.37 C HETATM 18 CG DBB A 2 -0.307 6.868 -2.788 1.00 2.04 C HETATM 0 HG3 DBB A 2 0.351 6.556 -3.599 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -1.056 6.096 -2.610 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -0.804 7.799 -3.062 1.00 2.04 H new HETATM 0 HA DBB A 2 0.668 4.935 -1.535 1.00 1.40 H new ATOM 25 N PHE A 3 0.092 5.155 0.926 1.00 0.92 N ATOM 26 CA PHE A 3 -0.014 4.826 2.339 1.00 0.68 C ATOM 27 C PHE A 3 0.862 3.614 2.640 1.00 0.63 C ATOM 28 O PHE A 3 0.669 2.545 2.061 1.00 0.81 O ATOM 29 CB PHE A 3 -1.477 4.554 2.715 1.00 0.75 C ATOM 30 CG PHE A 3 -1.727 4.459 4.199 1.00 0.72 C ATOM 31 CD1 PHE A 3 -0.976 5.212 5.088 1.00 0.68 C ATOM 32 CD2 PHE A 3 -2.698 3.609 4.706 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.190 5.122 6.449 1.00 0.82 C ATOM 34 CE2 PHE A 3 -2.916 3.512 6.068 1.00 1.03 C ATOM 35 CZ PHE A 3 -2.215 4.298 6.934 1.00 0.98 C ATOM 0 H PHE A 3 -0.763 4.997 0.392 1.00 0.92 H new ATOM 0 HA PHE A 3 0.332 5.669 2.937 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.100 5.348 2.303 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -1.794 3.624 2.244 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.214 5.878 4.711 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -3.292 3.015 4.028 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.572 5.682 7.135 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -3.645 2.811 6.447 1.00 1.03 H new ATOM 0 HZ PHE A 3 -2.448 4.286 7.988 1.00 0.98 H new HETATM 45 N DBB A 4 1.925 3.846 3.398 1.00 0.58 N HETATM 46 CA DBB A 4 2.955 2.836 3.629 1.00 0.66 C HETATM 47 C DBB A 4 4.287 3.527 3.904 1.00 0.86 C HETATM 48 O DBB A 4 4.304 4.680 4.333 1.00 1.45 O HETATM 49 CB DBB A 4 2.612 1.869 4.795 1.00 0.60 C HETATM 50 CG DBB A 4 1.423 2.353 5.616 1.00 1.01 C HETATM 0 HG3 DBB A 4 1.649 3.330 6.043 1.00 1.01 H new HETATM 0 HG2 DBB A 4 0.546 2.432 4.974 1.00 1.01 H new HETATM 0 HG1 DBB A 4 1.222 1.644 6.419 1.00 1.01 H new HETATM 0 HA DBB A 4 3.017 2.227 2.727 1.00 0.66 H new HETATM 0 H DBB A 4 2.164 4.837 3.437 1.00 0.58 H new ATOM 57 N LEU A 5 5.391 2.875 3.556 1.00 0.75 N ATOM 58 CA LEU A 5 6.711 3.495 3.678 1.00 0.89 C ATOM 59 C LEU A 5 7.575 3.205 2.442 1.00 0.83 C ATOM 60 O LEU A 5 7.874 4.122 1.674 1.00 1.18 O ATOM 61 CB LEU A 5 7.424 3.054 4.965 1.00 1.24 C ATOM 62 CG LEU A 5 6.785 3.521 6.270 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.414 2.795 7.442 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.947 5.024 6.431 1.00 1.76 C ATOM 0 H LEU A 5 5.402 1.923 3.189 1.00 0.75 H new ATOM 0 HA LEU A 5 6.561 4.573 3.738 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.474 1.965 4.976 1.00 1.24 H new ATOM 0 HB3 LEU A 5 8.450 3.420 4.933 1.00 1.24 H new ATOM 0 HG LEU A 5 5.720 3.290 6.242 1.00 1.68 H new ATOM 0 HD11 LEU A 5 6.953 3.134 8.370 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.259 1.722 7.331 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.483 3.007 7.470 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.486 5.342 7.366 1.00 1.76 H new ATOM 0 HD22 LEU A 5 8.007 5.276 6.445 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.464 5.533 5.597 1.00 1.76 H new ATOM 76 N PRO A 6 8.000 1.937 2.216 1.00 0.96 N ATOM 77 CA PRO A 6 8.831 1.580 1.056 1.00 1.54 C ATOM 78 C PRO A 6 8.110 1.811 -0.268 1.00 2.01 C ATOM 79 O PRO A 6 6.894 2.016 -0.301 1.00 1.95 O ATOM 80 CB PRO A 6 9.119 0.089 1.246 1.00 2.00 C ATOM 81 CG PRO A 6 8.833 -0.180 2.680 1.00 1.83 C ATOM 82 CD PRO A 6 7.726 0.755 3.052 1.00 1.07 C ATOM 0 HA PRO A 6 9.730 2.194 1.009 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.489 -0.520 0.597 1.00 2.00 H new ATOM 0 HB3 PRO A 6 10.154 -0.147 0.999 1.00 2.00 H new ATOM 0 HG2 PRO A 6 8.537 -1.218 2.833 1.00 1.83 H new ATOM 0 HG3 PRO A 6 9.716 -0.006 3.295 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.747 0.327 2.838 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.743 0.999 4.114 1.00 1.07 H new ATOM 90 N GLY A 7 8.864 1.771 -1.356 1.00 2.70 N ATOM 91 CA GLY A 7 8.290 1.989 -2.667 1.00 3.34 C ATOM 92 C GLY A 7 8.206 0.713 -3.480 1.00 4.03 C ATOM 93 O GLY A 7 7.362 0.592 -4.370 1.00 4.79 O ATOM 0 H GLY A 7 9.868 1.591 -1.354 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.292 2.413 -2.558 1.00 3.34 H new ATOM 0 HA3 GLY A 7 8.891 2.721 -3.206 1.00 3.34 H new ATOM 97 N GLY A 8 9.067 -0.245 -3.170 1.00 4.04 N ATOM 98 CA GLY A 8 9.054 -1.507 -3.884 1.00 4.78 C ATOM 99 C GLY A 8 8.894 -2.693 -2.956 1.00 4.38 C ATOM 100 O GLY A 8 9.340 -2.652 -1.805 1.00 4.63 O ATOM 0 H GLY A 8 9.774 -0.172 -2.438 1.00 4.04 H new ATOM 0 HA2 GLY A 8 8.239 -1.503 -4.608 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.981 -1.612 -4.447 1.00 4.78 H new ATOM 104 N GLY A 9 8.270 -3.754 -3.457 1.00 3.95 N ATOM 105 CA GLY A 9 8.070 -4.952 -2.660 1.00 3.48 C ATOM 106 C GLY A 9 7.120 -4.719 -1.504 1.00 2.20 C ATOM 107 O GLY A 9 6.021 -4.192 -1.695 1.00 2.33 O ATOM 0 H GLY A 9 7.897 -3.806 -4.405 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.679 -5.747 -3.295 1.00 3.48 H new ATOM 0 HA3 GLY A 9 9.031 -5.295 -2.275 1.00 3.48 H new ATOM 111 N GLY A 10 7.547 -5.098 -0.305 1.00 1.34 N ATOM 112 CA GLY A 10 6.748 -4.858 0.880 1.00 0.67 C ATOM 113 C GLY A 10 6.634 -3.378 1.178 1.00 0.58 C ATOM 114 O GLY A 10 7.560 -2.781 1.716 1.00 0.84 O ATOM 0 H GLY A 10 8.435 -5.569 -0.133 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.753 -5.281 0.742 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.196 -5.369 1.732 1.00 0.67 H new ATOM 118 N VAL A 11 5.570 -2.762 0.683 1.00 0.40 N ATOM 119 CA VAL A 11 5.425 -1.312 0.736 1.00 0.36 C ATOM 120 C VAL A 11 4.765 -0.829 1.997 1.00 0.46 C ATOM 121 O VAL A 11 4.724 0.383 2.228 1.00 1.11 O ATOM 122 CB VAL A 11 4.605 -0.774 -0.442 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.462 -0.654 -1.689 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.393 -1.655 -0.707 1.00 0.55 C ATOM 0 H VAL A 11 4.790 -3.246 0.238 1.00 0.40 H new ATOM 0 HA VAL A 11 6.447 -0.936 0.696 1.00 0.36 H new ATOM 0 HB VAL A 11 4.250 0.222 -0.176 1.00 0.43 H new ATOM 0 HG11 VAL A 11 4.857 -0.270 -2.511 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.289 0.029 -1.497 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.856 -1.635 -1.956 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.827 -1.252 -1.547 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.723 -2.667 -0.943 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.759 -1.678 0.179 1.00 0.55 H new ATOM 134 N CYS A 12 4.112 -1.742 2.696 1.00 0.33 N ATOM 135 CA CYS A 12 3.321 -1.396 3.863 1.00 0.28 C ATOM 136 C CYS A 12 1.984 -0.829 3.400 1.00 0.27 C ATOM 137 O CYS A 12 1.941 0.014 2.504 1.00 0.54 O ATOM 138 CB CYS A 12 4.123 -0.421 4.741 1.00 0.38 C ATOM 139 SG CYS A 12 3.169 0.563 5.909 1.00 0.40 S ATOM 0 H CYS A 12 4.115 -2.737 2.472 1.00 0.33 H new ATOM 0 HA CYS A 12 3.105 -2.272 4.475 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.864 -0.993 5.299 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.670 0.258 4.087 1.00 0.38 H new HETATM 144 N DBB A 13 0.906 -1.481 3.804 1.00 0.29 N HETATM 145 CA DBB A 13 -0.392 -1.188 3.226 1.00 0.29 C HETATM 146 C DBB A 13 -0.487 -1.815 1.850 1.00 0.29 C HETATM 147 O DBB A 13 -1.101 -1.261 0.947 1.00 0.29 O HETATM 148 CB DBB A 13 -1.564 -1.716 4.082 1.00 0.30 C HETATM 149 CG DBB A 13 -1.288 -1.524 5.563 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.383 -2.066 5.838 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.129 -1.904 6.142 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.724 -2.774 3.873 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.475 -0.102 3.176 1.00 0.29 H new ATOM 156 N LEU A 14 0.143 -2.967 1.694 1.00 0.32 N ATOM 157 CA LEU A 14 0.175 -3.653 0.425 1.00 0.35 C ATOM 158 C LEU A 14 -1.178 -4.297 0.109 1.00 0.30 C ATOM 159 O LEU A 14 -1.474 -5.416 0.537 1.00 0.38 O ATOM 160 CB LEU A 14 1.288 -4.701 0.448 1.00 0.45 C ATOM 161 CG LEU A 14 1.278 -5.673 -0.720 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.508 -4.944 -2.036 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.322 -6.759 -0.518 1.00 0.63 C ATOM 0 H LEU A 14 0.643 -3.447 2.443 1.00 0.32 H new ATOM 0 HA LEU A 14 0.379 -2.930 -0.364 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.249 -4.188 0.466 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.212 -5.269 1.375 1.00 0.45 H new ATOM 0 HG LEU A 14 0.296 -6.143 -0.763 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.496 -5.662 -2.856 1.00 0.51 H new ATOM 0 HD12 LEU A 14 0.719 -4.208 -2.187 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.474 -4.440 -2.009 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.301 -7.446 -1.364 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.310 -6.305 -0.444 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.105 -7.306 0.399 1.00 0.63 H new HETATM 175 N DBB A 15 -2.009 -3.560 -0.613 1.00 0.24 N HETATM 176 CA DBB A 15 -3.323 -4.046 -1.008 1.00 0.31 C HETATM 177 C DBB A 15 -4.414 -3.135 -0.472 1.00 0.21 C HETATM 178 O DBB A 15 -4.119 -2.050 0.040 1.00 0.20 O HETATM 179 CB DBB A 15 -3.444 -4.162 -2.544 1.00 0.52 C HETATM 180 CG DBB A 15 -3.076 -5.576 -2.959 1.00 1.08 C HETATM 0 HG3 DBB A 15 -2.052 -5.790 -2.652 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -3.754 -6.283 -2.481 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -3.158 -5.670 -4.042 1.00 1.08 H new HETATM 0 HB2 DBB A 15 -2.785 -3.443 -3.030 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.446 -5.041 -0.579 1.00 0.31 H new HETATM 187 N DHA A 16 -5.661 -3.595 -0.562 1.00 0.22 N HETATM 188 CA DHA A 16 -6.716 -2.836 -0.117 1.00 0.26 C HETATM 189 CB DHA A 16 -7.707 -2.531 -0.963 1.00 0.40 C HETATM 190 C DHA A 16 -6.763 -2.371 1.216 1.00 0.25 C HETATM 191 O DHA A 16 -7.450 -1.394 1.523 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.549 -1.929 -0.621 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.672 -2.884 -1.994 1.00 0.40 H new ATOM 195 N GLU A 17 -5.971 -3.007 2.073 1.00 0.25 N ATOM 196 CA GLU A 17 -5.846 -2.598 3.460 1.00 0.31 C ATOM 197 C GLU A 17 -5.334 -1.159 3.553 1.00 0.28 C ATOM 198 O GLU A 17 -5.727 -0.406 4.446 1.00 0.36 O ATOM 199 CB GLU A 17 -4.901 -3.555 4.198 1.00 0.38 C ATOM 200 CG GLU A 17 -4.672 -3.203 5.660 1.00 0.49 C ATOM 201 CD GLU A 17 -5.928 -3.287 6.502 1.00 1.43 C ATOM 202 OE1 GLU A 17 -6.966 -3.728 5.972 1.00 2.36 O ATOM 203 OE2 GLU A 17 -5.891 -2.911 7.693 1.00 1.79 O ATOM 0 H GLU A 17 -5.402 -3.816 1.824 1.00 0.25 H new ATOM 0 HA GLU A 17 -6.829 -2.638 3.930 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.306 -4.565 4.139 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.940 -3.566 3.684 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -3.920 -3.874 6.074 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.267 -2.193 5.724 1.00 0.49 H new ATOM 210 N CYS A 18 -4.512 -0.758 2.588 1.00 0.21 N ATOM 211 CA CYS A 18 -4.000 0.605 2.552 1.00 0.22 C ATOM 212 C CYS A 18 -3.895 1.134 1.125 1.00 0.24 C ATOM 213 O CYS A 18 -4.648 2.020 0.720 1.00 0.30 O ATOM 214 CB CYS A 18 -2.611 0.686 3.163 1.00 0.23 C ATOM 215 SG CYS A 18 -2.375 -0.229 4.702 1.00 0.27 S ATOM 0 H CYS A 18 -4.189 -1.354 1.826 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.708 1.206 3.123 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.891 0.321 2.431 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.376 1.734 3.346 1.00 0.23 H new ATOM 220 N ILE A 19 -2.794 0.756 0.475 1.00 0.26 N ATOM 221 CA ILE A 19 -2.382 1.363 -0.780 1.00 0.34 C ATOM 222 C ILE A 19 -3.364 1.042 -1.914 1.00 0.40 C ATOM 223 O ILE A 19 -3.527 1.821 -2.855 1.00 0.56 O ATOM 224 CB ILE A 19 -0.936 0.920 -1.155 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.161 2.059 -1.828 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.931 -0.322 -2.040 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.505 2.266 -3.279 1.00 1.88 C ATOM 0 H ILE A 19 -2.168 0.022 0.807 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.387 2.444 -0.642 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.434 0.665 -0.222 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.353 2.984 -1.285 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.907 1.856 -1.745 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.097 -0.596 -2.277 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.414 -1.146 -1.514 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.473 -0.114 -2.962 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.087 3.089 -3.679 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.286 1.356 -3.838 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.565 2.502 -3.371 1.00 1.88 H new HETATM 239 N TEE A 20 -4.012 -0.113 -1.816 1.00 0.49 N HETATM 240 CB TEE A 20 -4.695 -1.723 -3.458 1.00 0.68 C HETATM 241 CA TEE A 20 -4.879 -0.490 -2.804 1.00 0.60 C HETATM 242 SG TEE A 20 -4.635 -3.503 -3.735 1.00 0.89 S HETATM 0 HB2 TEE A 20 -4.387 -1.369 -4.442 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.708 0.160 -3.084 1.00 0.60 H new TER 246 TEE A 20