USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, 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 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 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+ -130:sc= 1.08 (180deg=0.683) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.529 2.171 2.378 1.00 0.96 N ATOM 2 CA CYS A 1 -1.873 1.665 2.705 1.00 0.81 C ATOM 3 C CYS A 1 -2.934 2.322 1.830 1.00 0.76 C ATOM 4 O CYS A 1 -2.783 3.479 1.432 1.00 0.87 O ATOM 5 CB CYS A 1 -2.175 1.916 4.179 1.00 0.95 C ATOM 6 SG CYS A 1 -3.862 1.478 4.633 1.00 1.15 S ATOM 0 H1 CYS A 1 0.118 1.370 2.233 1.00 0.96 H new ATOM 0 H2 CYS A 1 -0.574 2.740 1.509 1.00 0.96 H new ATOM 0 H3 CYS A 1 -0.180 2.761 3.160 1.00 0.96 H new ATOM 0 HA CYS A 1 -1.894 0.593 2.511 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -1.479 1.342 4.790 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -2.005 2.969 4.406 1.00 0.95 H new HETATM 13 N DBB A 2 -3.998 1.583 1.501 1.00 0.65 N HETATM 14 CA DBB A 2 -4.183 0.201 1.951 1.00 0.58 C HETATM 15 C DBB A 2 -3.125 -0.726 1.347 1.00 0.48 C HETATM 16 O DBB A 2 -2.475 -0.369 0.366 1.00 0.53 O HETATM 17 CB DBB A 2 -4.153 0.103 3.495 1.00 0.71 C HETATM 18 CG DBB A 2 -5.541 0.351 4.066 1.00 0.83 C HETATM 0 HG3 DBB A 2 -5.880 1.346 3.779 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -6.234 -0.395 3.676 1.00 0.83 H new HETATM 0 HG1 DBB A 2 -5.505 0.279 5.153 1.00 0.83 H new HETATM 0 HB3 DBB A 2 -3.799 -0.883 3.797 1.00 0.71 H new HETATM 0 HA DBB A 2 -5.165 -0.121 1.604 1.00 0.58 H new ATOM 25 N PHE A 3 -2.948 -1.900 1.942 1.00 0.40 N ATOM 26 CA PHE A 3 -1.957 -2.868 1.476 1.00 0.35 C ATOM 27 C PHE A 3 -2.267 -3.330 0.056 1.00 0.25 C ATOM 28 O PHE A 3 -3.139 -4.175 -0.160 1.00 0.28 O ATOM 29 CB PHE A 3 -1.907 -4.072 2.425 1.00 0.39 C ATOM 30 CG PHE A 3 -0.930 -5.137 2.011 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.378 -4.805 1.696 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.315 -6.465 1.944 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.281 -5.778 1.315 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.417 -7.441 1.562 1.00 0.49 C ATOM 35 CZ PHE A 3 0.868 -7.109 1.239 1.00 0.57 C ATOM 0 H PHE A 3 -3.482 -2.208 2.755 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.983 -2.379 1.469 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -1.647 -3.723 3.424 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.902 -4.512 2.490 1.00 0.39 H new ATOM 0 HD1 PHE A 3 0.695 -3.774 1.749 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -2.329 -6.740 2.193 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.300 -5.511 1.077 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.732 -8.473 1.518 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.563 -7.874 0.926 1.00 0.57 H new HETATM 45 N DBB A 4 -1.577 -2.748 -0.910 1.00 0.19 N HETATM 46 CA DBB A 4 -1.795 -3.098 -2.305 1.00 0.20 C HETATM 47 C DBB A 4 -2.741 -2.113 -2.980 1.00 0.20 C HETATM 48 O DBB A 4 -2.894 -2.122 -4.204 1.00 0.30 O HETATM 49 CB DBB A 4 -0.471 -3.148 -3.093 1.00 0.25 C HETATM 50 CG DBB A 4 0.132 -4.538 -3.035 1.00 0.52 C HETATM 0 HG3 DBB A 4 0.329 -4.806 -1.997 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -0.565 -5.255 -3.469 1.00 0.52 H new HETATM 0 HG1 DBB A 4 1.066 -4.553 -3.597 1.00 0.52 H new HETATM 0 HB2 DBB A 4 0.231 -2.423 -2.681 1.00 0.25 H new HETATM 0 HA DBB A 4 -2.245 -4.091 -2.310 1.00 0.20 H new ATOM 57 N LEU A 5 -3.398 -1.284 -2.182 1.00 0.18 N ATOM 58 CA LEU A 5 -4.339 -0.309 -2.709 1.00 0.26 C ATOM 59 C LEU A 5 -4.026 1.094 -2.214 1.00 0.30 C ATOM 60 O LEU A 5 -4.548 1.547 -1.200 1.00 0.44 O ATOM 61 CB LEU A 5 -5.772 -0.699 -2.356 1.00 0.37 C ATOM 62 CG LEU A 5 -6.331 -1.835 -3.208 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.721 -2.228 -2.737 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.356 -1.426 -4.673 1.00 0.66 C ATOM 0 H LEU A 5 -3.296 -1.268 -1.167 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.238 -0.305 -3.794 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.811 -0.992 -1.307 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.414 0.175 -2.467 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.681 -2.703 -3.099 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.100 -3.039 -3.359 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.674 -2.558 -1.699 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.388 -1.369 -2.815 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.757 -2.244 -5.272 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -6.986 -0.545 -4.794 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.343 -1.196 -5.004 1.00 0.66 H new ATOM 76 N PRO A 6 -3.170 1.801 -2.956 1.00 0.28 N ATOM 77 CA PRO A 6 -2.778 3.177 -2.643 1.00 0.36 C ATOM 78 C PRO A 6 -3.941 4.158 -2.778 1.00 0.54 C ATOM 79 O PRO A 6 -4.143 4.764 -3.836 1.00 0.73 O ATOM 80 CB PRO A 6 -1.700 3.488 -3.683 1.00 0.43 C ATOM 81 CG PRO A 6 -1.955 2.540 -4.803 1.00 0.54 C ATOM 82 CD PRO A 6 -2.540 1.306 -4.185 1.00 0.31 C ATOM 0 HA PRO A 6 -2.437 3.276 -1.612 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.764 4.523 -4.020 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.701 3.349 -3.269 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.641 2.973 -5.530 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.032 2.309 -5.334 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.267 0.833 -4.845 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.772 0.562 -3.971 1.00 0.31 H new ATOM 90 N GLY A 7 -4.725 4.281 -1.722 1.00 0.82 N ATOM 91 CA GLY A 7 -5.875 5.156 -1.758 1.00 1.07 C ATOM 92 C GLY A 7 -5.670 6.401 -0.926 1.00 1.36 C ATOM 93 O GLY A 7 -6.266 7.444 -1.203 1.00 2.28 O ATOM 0 H GLY A 7 -4.586 3.790 -0.839 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.081 5.440 -2.790 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.751 4.618 -1.395 1.00 1.07 H new ATOM 97 N GLY A 8 -4.844 6.286 0.104 1.00 1.22 N ATOM 98 CA GLY A 8 -4.576 7.416 0.970 1.00 1.57 C ATOM 99 C GLY A 8 -3.719 7.040 2.161 1.00 1.36 C ATOM 100 O GLY A 8 -4.235 6.634 3.203 1.00 1.63 O ATOM 0 H GLY A 8 -4.353 5.428 0.356 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.076 8.198 0.398 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.520 7.833 1.322 1.00 1.57 H new ATOM 104 N GLY A 9 -2.412 7.147 2.001 1.00 1.16 N ATOM 105 CA GLY A 9 -1.510 6.798 3.076 1.00 1.24 C ATOM 106 C GLY A 9 -0.503 5.745 2.664 1.00 1.04 C ATOM 107 O GLY A 9 -0.244 4.802 3.409 1.00 1.58 O ATOM 0 H GLY A 9 -1.958 7.469 1.146 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.982 7.692 3.408 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -2.086 6.433 3.926 1.00 1.24 H new ATOM 111 N GLY A 10 0.033 5.874 1.459 1.00 0.67 N ATOM 112 CA GLY A 10 0.987 4.904 0.976 1.00 0.57 C ATOM 113 C GLY A 10 0.618 4.390 -0.394 1.00 0.46 C ATOM 114 O GLY A 10 -0.542 4.469 -0.799 1.00 0.55 O ATOM 0 H GLY A 10 -0.177 6.632 0.810 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.978 5.356 0.940 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.042 4.069 1.675 1.00 0.57 H new ATOM 118 N VAL A 11 1.597 3.846 -1.095 1.00 0.32 N ATOM 119 CA VAL A 11 1.377 3.283 -2.415 1.00 0.23 C ATOM 120 C VAL A 11 1.616 1.776 -2.354 1.00 0.18 C ATOM 121 O VAL A 11 2.228 1.295 -1.408 1.00 0.28 O ATOM 122 CB VAL A 11 2.308 3.932 -3.469 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.925 3.510 -4.880 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.288 5.446 -3.343 1.00 0.41 C ATOM 0 H VAL A 11 2.561 3.782 -0.768 1.00 0.32 H new ATOM 0 HA VAL A 11 0.350 3.486 -2.718 1.00 0.23 H new ATOM 0 HB VAL A 11 3.322 3.581 -3.277 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.597 3.982 -5.596 1.00 0.28 H new ATOM 0 HG12 VAL A 11 2.003 2.426 -4.969 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.900 3.818 -5.086 1.00 0.28 H new ATOM 0 HG21 VAL A 11 2.949 5.882 -4.092 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.273 5.811 -3.498 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.629 5.733 -2.348 1.00 0.41 H new ATOM 134 N CYS A 12 1.063 1.036 -3.307 1.00 0.15 N ATOM 135 CA CYS A 12 1.157 -0.420 -3.303 1.00 0.15 C ATOM 136 C CYS A 12 2.604 -0.891 -3.223 1.00 0.16 C ATOM 137 O CYS A 12 3.365 -0.772 -4.186 1.00 0.23 O ATOM 138 CB CYS A 12 0.513 -1.005 -4.555 1.00 0.17 C ATOM 139 SG CYS A 12 0.497 -2.807 -4.576 1.00 0.21 S ATOM 0 H CYS A 12 0.543 1.421 -4.095 1.00 0.15 H new ATOM 0 HA CYS A 12 0.626 -0.770 -2.418 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.511 -0.639 -4.633 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.048 -0.643 -5.433 1.00 0.17 H new HETATM 144 N DBB A 13 2.979 -1.419 -2.070 1.00 0.15 N HETATM 145 CA DBB A 13 4.323 -1.936 -1.869 1.00 0.20 C HETATM 146 C DBB A 13 5.256 -0.844 -1.364 1.00 0.16 C HETATM 147 O DBB A 13 6.432 -1.091 -1.090 1.00 0.23 O HETATM 148 CB DBB A 13 4.321 -3.111 -0.893 1.00 0.30 C HETATM 149 CG DBB A 13 3.342 -4.186 -1.339 1.00 0.59 C HETATM 0 HG3 DBB A 13 2.337 -3.767 -1.384 1.00 0.59 H new HETATM 0 HG2 DBB A 13 3.627 -4.551 -2.326 1.00 0.59 H new HETATM 0 HG1 DBB A 13 3.359 -5.012 -0.628 1.00 0.59 H new HETATM 0 HA DBB A 13 4.686 -2.288 -2.835 1.00 0.20 H new ATOM 156 N LEU A 14 4.757 0.380 -1.358 1.00 0.14 N ATOM 157 CA LEU A 14 5.565 1.541 -1.033 1.00 0.13 C ATOM 158 C LEU A 14 5.033 2.221 0.222 1.00 0.15 C ATOM 159 O LEU A 14 4.070 2.989 0.165 1.00 0.18 O ATOM 160 CB LEU A 14 5.551 2.530 -2.206 1.00 0.14 C ATOM 161 CG LEU A 14 5.764 1.912 -3.594 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.697 2.989 -4.665 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.093 1.173 -3.664 1.00 0.16 C ATOM 0 H LEU A 14 3.785 0.596 -1.577 1.00 0.14 H new ATOM 0 HA LEU A 14 6.589 1.215 -0.849 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.596 3.055 -2.204 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.326 3.277 -2.037 1.00 0.14 H new ATOM 0 HG LEU A 14 4.967 1.190 -3.772 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.850 2.537 -5.645 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.720 3.471 -4.636 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.473 3.732 -4.483 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.219 0.744 -4.658 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.907 1.869 -3.463 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.105 0.376 -2.921 1.00 0.16 H new HETATM 175 N DBB A 15 5.625 1.898 1.357 1.00 0.16 N HETATM 176 CA DBB A 15 5.181 2.439 2.630 1.00 0.18 C HETATM 177 C DBB A 15 5.270 1.371 3.714 1.00 0.13 C HETATM 178 O DBB A 15 5.908 0.332 3.517 1.00 0.14 O HETATM 179 CB DBB A 15 6.003 3.682 3.045 1.00 0.27 C HETATM 180 CG DBB A 15 5.313 4.942 2.546 1.00 0.62 C HETATM 0 HG3 DBB A 15 5.234 4.907 1.459 1.00 0.62 H new HETATM 0 HG2 DBB A 15 4.315 5.007 2.981 1.00 0.62 H new HETATM 0 HG1 DBB A 15 5.894 5.816 2.840 1.00 0.62 H new HETATM 0 HB3 DBB A 15 6.105 3.717 4.130 1.00 0.27 H new HETATM 0 HA DBB A 15 4.144 2.751 2.511 1.00 0.18 H new HETATM 0 H DBB A 15 5.935 0.928 1.295 1.00 0.16 H new HETATM 187 N DHA A 16 4.562 1.586 4.816 1.00 0.16 N HETATM 188 CA DHA A 16 4.571 0.659 5.827 1.00 0.25 C HETATM 189 CB DHA A 16 5.238 0.928 6.955 1.00 0.28 C HETATM 190 C DHA A 16 3.888 -0.577 5.696 1.00 0.38 C HETATM 191 O DHA A 16 3.823 -1.373 6.638 1.00 0.60 O HETATM 0 HB2 DHA A 16 5.253 0.200 7.766 1.00 0.28 H new HETATM 0 HB1 DHA A 16 5.766 1.875 7.063 1.00 0.28 H new ATOM 195 N GLU A 17 3.381 -0.833 4.502 1.00 0.37 N ATOM 196 CA GLU A 17 2.662 -2.061 4.212 1.00 0.51 C ATOM 197 C GLU A 17 3.627 -3.156 3.772 1.00 0.39 C ATOM 198 O GLU A 17 3.266 -4.330 3.713 1.00 0.46 O ATOM 199 CB GLU A 17 1.624 -1.805 3.114 1.00 0.70 C ATOM 200 CG GLU A 17 2.159 -0.975 1.952 1.00 0.93 C ATOM 201 CD GLU A 17 1.127 -0.750 0.864 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.941 -1.663 0.034 1.00 1.26 O ATOM 203 OE2 GLU A 17 0.517 0.342 0.825 1.00 1.52 O ATOM 0 H GLU A 17 3.456 -0.197 3.708 1.00 0.37 H new ATOM 0 HA GLU A 17 2.155 -2.392 5.118 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.267 -2.762 2.733 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.765 -1.295 3.549 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.500 -0.010 2.328 1.00 0.93 H new ATOM 0 HG3 GLU A 17 3.028 -1.475 1.524 1.00 0.93 H new ATOM 210 N CYS A 18 4.831 -2.753 3.395 1.00 0.24 N ATOM 211 CA CYS A 18 5.808 -3.683 2.852 1.00 0.16 C ATOM 212 C CYS A 18 7.191 -3.476 3.468 1.00 0.13 C ATOM 213 O CYS A 18 7.632 -4.277 4.287 1.00 0.22 O ATOM 214 CB CYS A 18 5.824 -3.529 1.336 1.00 0.22 C ATOM 215 SG CYS A 18 4.307 -4.116 0.581 1.00 0.35 S ATOM 0 H CYS A 18 5.155 -1.788 3.455 1.00 0.24 H new ATOM 0 HA CYS A 18 5.524 -4.704 3.106 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.973 -2.480 1.080 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.670 -4.080 0.925 1.00 0.22 H new ATOM 220 N ILE A 19 7.862 -2.394 3.104 1.00 0.12 N ATOM 221 CA ILE A 19 9.181 -2.106 3.651 1.00 0.16 C ATOM 222 C ILE A 19 9.126 -0.871 4.544 1.00 0.17 C ATOM 223 O ILE A 19 9.221 -0.973 5.770 1.00 0.26 O ATOM 224 CB ILE A 19 10.229 -1.889 2.535 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.250 -3.084 1.577 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.609 -1.671 3.141 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.181 -2.901 0.397 1.00 1.03 C ATOM 0 H ILE A 19 7.518 -1.704 2.436 1.00 0.12 H new ATOM 0 HA ILE A 19 9.484 -2.972 4.240 1.00 0.16 H new ATOM 0 HB ILE A 19 9.952 -0.999 1.969 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.548 -3.976 2.129 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.240 -3.260 1.208 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.337 -1.520 2.344 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.589 -0.792 3.785 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.891 -2.545 3.728 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.143 -3.787 -0.237 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.871 -2.029 -0.179 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.200 -2.755 0.756 1.00 1.03 H new HETATM 239 N TEE A 20 8.952 0.289 3.927 1.00 0.19 N HETATM 240 CB TEE A 20 8.479 2.638 4.047 1.00 0.51 C HETATM 241 CA TEE A 20 8.886 1.440 4.662 1.00 0.26 C HETATM 242 SG TEE A 20 7.789 3.937 3.006 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.707 0.301 2.937 1.00 0.19 H new HETATM 0 HB2 TEE A 20 8.957 3.305 4.764 1.00 0.51 H new HETATM 0 HA TEE A 20 9.148 1.429 5.720 1.00 0.26 H new TER 246 TEE A 20