USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 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+ 161:sc= 0.564 (180deg=-0.258!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.072 1.938 1.907 1.00 0.96 N ATOM 2 CA CYS A 1 -0.264 1.484 2.352 1.00 0.81 C ATOM 3 C CYS A 1 -1.359 2.321 1.694 1.00 0.76 C ATOM 4 O CYS A 1 -1.095 3.448 1.278 1.00 0.87 O ATOM 5 CB CYS A 1 -0.348 1.588 3.874 1.00 0.95 C ATOM 6 SG CYS A 1 -1.340 0.277 4.610 1.00 1.15 S ATOM 0 H1 CYS A 1 1.794 1.602 2.576 1.00 0.96 H new ATOM 0 H2 CYS A 1 1.272 1.554 0.961 1.00 0.96 H new ATOM 0 H3 CYS A 1 1.091 2.977 1.870 1.00 0.96 H new ATOM 0 HA CYS A 1 -0.411 0.446 2.054 1.00 0.81 H new ATOM 0 HB2 CYS A 1 0.658 1.554 4.292 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -0.773 2.554 4.145 1.00 0.95 H new HETATM 13 N DBB A 2 -2.564 1.759 1.505 1.00 0.65 N HETATM 14 CA DBB A 2 -2.919 0.416 1.973 1.00 0.58 C HETATM 15 C DBB A 2 -2.082 -0.661 1.277 1.00 0.48 C HETATM 16 O DBB A 2 -1.449 -0.389 0.253 1.00 0.53 O HETATM 17 CB DBB A 2 -2.765 0.311 3.506 1.00 0.71 C HETATM 18 CG DBB A 2 -4.045 0.749 4.199 1.00 0.83 C HETATM 0 HG3 DBB A 2 -4.266 1.783 3.935 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -4.868 0.109 3.881 1.00 0.83 H new HETATM 0 HG1 DBB A 2 -3.920 0.669 5.279 1.00 0.83 H new HETATM 0 HA DBB A 2 -3.964 0.246 1.715 1.00 0.58 H new ATOM 25 N PHE A 3 -2.084 -1.873 1.822 1.00 0.40 N ATOM 26 CA PHE A 3 -1.340 -2.981 1.231 1.00 0.35 C ATOM 27 C PHE A 3 -1.916 -3.355 -0.135 1.00 0.25 C ATOM 28 O PHE A 3 -2.787 -4.218 -0.250 1.00 0.28 O ATOM 29 CB PHE A 3 -1.346 -4.202 2.158 1.00 0.39 C ATOM 30 CG PHE A 3 -0.619 -5.387 1.585 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.635 -5.239 1.018 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.188 -6.653 1.622 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.314 -6.331 0.510 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.516 -7.745 1.112 1.00 0.49 C ATOM 35 CZ PHE A 3 0.712 -7.571 0.499 1.00 0.57 C ATOM 0 H PHE A 3 -2.593 -2.114 2.673 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.309 -2.654 1.096 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -0.889 -3.929 3.109 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.377 -4.484 2.369 1.00 0.39 H new ATOM 0 HD1 PHE A 3 1.088 -4.260 0.972 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -2.168 -6.785 2.055 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.315 -6.213 0.122 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.947 -8.732 1.191 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.198 -8.404 0.013 1.00 0.57 H new HETATM 45 N DBB A 4 -1.434 -2.685 -1.168 1.00 0.19 N HETATM 46 CA DBB A 4 -1.879 -2.953 -2.522 1.00 0.20 C HETATM 47 C DBB A 4 -2.814 -1.857 -3.018 1.00 0.20 C HETATM 48 O DBB A 4 -3.110 -1.774 -4.211 1.00 0.30 O HETATM 49 CB DBB A 4 -0.680 -3.075 -3.481 1.00 0.25 C HETATM 50 CG DBB A 4 -0.237 -4.523 -3.602 1.00 0.52 C HETATM 0 HG3 DBB A 4 0.056 -4.897 -2.621 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -1.060 -5.124 -3.988 1.00 0.52 H new HETATM 0 HG1 DBB A 4 0.611 -4.588 -4.284 1.00 0.52 H new HETATM 0 HA DBB A 4 -2.420 -3.899 -2.505 1.00 0.20 H new ATOM 57 N LEU A 5 -3.344 -1.065 -2.091 1.00 0.18 N ATOM 58 CA LEU A 5 -4.318 -0.039 -2.442 1.00 0.26 C ATOM 59 C LEU A 5 -3.894 1.351 -1.987 1.00 0.30 C ATOM 60 O LEU A 5 -4.270 1.813 -0.911 1.00 0.44 O ATOM 61 CB LEU A 5 -5.684 -0.389 -1.868 1.00 0.37 C ATOM 62 CG LEU A 5 -6.406 -1.503 -2.612 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.632 -1.953 -1.833 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.790 -1.038 -4.006 1.00 0.66 C ATOM 0 H LEU A 5 -3.117 -1.114 -1.098 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.377 -0.014 -3.530 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.563 -0.683 -0.825 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.309 0.504 -1.877 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.734 -2.356 -2.708 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.137 -2.750 -2.378 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.326 -2.321 -0.854 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.313 -1.111 -1.708 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.306 -1.843 -4.529 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.449 -0.173 -3.932 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.891 -0.764 -4.559 1.00 0.66 H new ATOM 76 N PRO A 6 -3.171 2.059 -2.855 1.00 0.28 N ATOM 77 CA PRO A 6 -2.777 3.448 -2.628 1.00 0.36 C ATOM 78 C PRO A 6 -3.970 4.401 -2.728 1.00 0.54 C ATOM 79 O PRO A 6 -4.349 4.834 -3.821 1.00 0.73 O ATOM 80 CB PRO A 6 -1.775 3.720 -3.750 1.00 0.43 C ATOM 81 CG PRO A 6 -2.114 2.754 -4.834 1.00 0.54 C ATOM 82 CD PRO A 6 -2.769 1.571 -4.179 1.00 0.31 C ATOM 0 HA PRO A 6 -2.366 3.604 -1.631 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.852 4.748 -4.103 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.751 3.578 -3.404 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.784 3.211 -5.562 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.217 2.449 -5.373 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.629 1.226 -4.753 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.080 0.730 -4.100 1.00 0.31 H new ATOM 90 N GLY A 7 -4.623 4.641 -1.603 1.00 0.82 N ATOM 91 CA GLY A 7 -5.826 5.452 -1.609 1.00 1.07 C ATOM 92 C GLY A 7 -5.747 6.649 -0.682 1.00 1.36 C ATOM 93 O GLY A 7 -6.758 7.063 -0.108 1.00 2.28 O ATOM 0 H GLY A 7 -4.344 4.291 -0.686 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.016 5.800 -2.624 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.675 4.833 -1.320 1.00 1.07 H new ATOM 97 N GLY A 8 -4.562 7.220 -0.541 1.00 1.22 N ATOM 98 CA GLY A 8 -4.399 8.380 0.308 1.00 1.57 C ATOM 99 C GLY A 8 -3.390 8.150 1.411 1.00 1.36 C ATOM 100 O GLY A 8 -3.722 8.231 2.595 1.00 1.63 O ATOM 0 H GLY A 8 -3.709 6.901 -1.000 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.083 9.229 -0.298 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.361 8.643 0.748 1.00 1.57 H new ATOM 104 N GLY A 9 -2.171 7.813 1.024 1.00 1.16 N ATOM 105 CA GLY A 9 -1.123 7.555 1.989 1.00 1.24 C ATOM 106 C GLY A 9 0.163 7.140 1.315 1.00 1.04 C ATOM 107 O GLY A 9 0.954 7.987 0.893 1.00 1.58 O ATOM 0 H GLY A 9 -1.886 7.713 0.050 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.949 8.450 2.586 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.444 6.771 2.675 1.00 1.24 H new ATOM 111 N GLY A 10 0.301 5.845 1.082 1.00 0.67 N ATOM 112 CA GLY A 10 1.433 5.343 0.345 1.00 0.57 C ATOM 113 C GLY A 10 0.997 4.750 -0.972 1.00 0.46 C ATOM 114 O GLY A 10 -0.078 5.076 -1.475 1.00 0.55 O ATOM 0 H GLY A 10 -0.357 5.131 1.394 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.144 6.150 0.168 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.950 4.587 0.936 1.00 0.57 H new ATOM 118 N VAL A 11 1.798 3.858 -1.521 1.00 0.32 N ATOM 119 CA VAL A 11 1.457 3.216 -2.781 1.00 0.23 C ATOM 120 C VAL A 11 1.496 1.694 -2.612 1.00 0.18 C ATOM 121 O VAL A 11 1.816 1.198 -1.532 1.00 0.28 O ATOM 122 CB VAL A 11 2.415 3.661 -3.919 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.823 3.373 -5.292 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.760 5.139 -3.795 1.00 0.41 C ATOM 0 H VAL A 11 2.687 3.560 -1.118 1.00 0.32 H new ATOM 0 HA VAL A 11 0.449 3.521 -3.061 1.00 0.23 H new ATOM 0 HB VAL A 11 3.331 3.079 -3.816 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.520 3.697 -6.064 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.642 2.303 -5.393 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.882 3.912 -5.403 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.432 5.425 -4.604 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.847 5.732 -3.855 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.248 5.320 -2.837 1.00 0.41 H new ATOM 134 N CYS A 12 1.124 0.966 -3.655 1.00 0.15 N ATOM 135 CA CYS A 12 1.098 -0.492 -3.613 1.00 0.15 C ATOM 136 C CYS A 12 2.497 -1.067 -3.405 1.00 0.16 C ATOM 137 O CYS A 12 3.314 -1.070 -4.325 1.00 0.23 O ATOM 138 CB CYS A 12 0.522 -1.041 -4.915 1.00 0.17 C ATOM 139 SG CYS A 12 0.352 -2.834 -4.939 1.00 0.21 S ATOM 0 H CYS A 12 0.834 1.364 -4.548 1.00 0.15 H new ATOM 0 HA CYS A 12 0.471 -0.788 -2.772 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.456 -0.591 -5.087 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.163 -0.736 -5.742 1.00 0.17 H new HETATM 144 N DBB A 13 2.789 -1.510 -2.191 1.00 0.15 N HETATM 145 CA DBB A 13 4.097 -2.068 -1.888 1.00 0.20 C HETATM 146 C DBB A 13 5.046 -0.969 -1.446 1.00 0.16 C HETATM 147 O DBB A 13 6.252 -1.183 -1.315 1.00 0.23 O HETATM 148 CB DBB A 13 4.021 -3.148 -0.799 1.00 0.30 C HETATM 149 CG DBB A 13 4.016 -4.533 -1.426 1.00 0.59 C HETATM 0 HG3 DBB A 13 3.153 -4.631 -2.084 1.00 0.59 H new HETATM 0 HG2 DBB A 13 4.930 -4.675 -2.003 1.00 0.59 H new HETATM 0 HG1 DBB A 13 3.962 -5.287 -0.641 1.00 0.59 H new HETATM 0 HA DBB A 13 4.470 -2.534 -2.800 1.00 0.20 H new ATOM 156 N LEU A 14 4.500 0.223 -1.276 1.00 0.14 N ATOM 157 CA LEU A 14 5.295 1.380 -0.923 1.00 0.13 C ATOM 158 C LEU A 14 4.791 1.993 0.378 1.00 0.15 C ATOM 159 O LEU A 14 3.773 2.693 0.400 1.00 0.18 O ATOM 160 CB LEU A 14 5.265 2.417 -2.054 1.00 0.14 C ATOM 161 CG LEU A 14 5.641 1.889 -3.449 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.672 3.027 -4.458 1.00 0.14 C ATOM 163 CD2 LEU A 14 6.988 1.186 -3.414 1.00 0.16 C ATOM 0 H LEU A 14 3.503 0.412 -1.378 1.00 0.14 H new ATOM 0 HA LEU A 14 6.327 1.060 -0.777 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.264 2.844 -2.105 1.00 0.14 H new ATOM 0 HB3 LEU A 14 5.945 3.229 -1.797 1.00 0.14 H new ATOM 0 HG LEU A 14 4.882 1.169 -3.754 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.940 2.636 -5.440 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.689 3.494 -4.510 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.410 3.767 -4.149 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.234 0.821 -4.411 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.756 1.886 -3.085 1.00 0.16 H new ATOM 0 HD23 LEU A 14 6.942 0.346 -2.721 1.00 0.16 H new HETATM 175 N DBB A 15 5.486 1.690 1.466 1.00 0.16 N HETATM 176 CA DBB A 15 5.115 2.182 2.785 1.00 0.18 C HETATM 177 C DBB A 15 5.333 1.104 3.840 1.00 0.13 C HETATM 178 O DBB A 15 5.908 0.047 3.559 1.00 0.14 O HETATM 179 CB DBB A 15 5.912 3.450 3.186 1.00 0.27 C HETATM 180 CG DBB A 15 6.819 3.891 2.057 1.00 0.62 C HETATM 0 HG3 DBB A 15 7.523 3.092 1.823 1.00 0.62 H new HETATM 0 HG2 DBB A 15 6.219 4.116 1.175 1.00 0.62 H new HETATM 0 HG1 DBB A 15 7.369 4.782 2.359 1.00 0.62 H new HETATM 0 HB3 DBB A 15 5.222 4.254 3.440 1.00 0.27 H new HETATM 0 HA DBB A 15 4.059 2.445 2.733 1.00 0.18 H new HETATM 0 H DBB A 15 5.835 0.738 1.356 1.00 0.16 H new HETATM 187 N DHA A 16 4.937 1.421 5.064 1.00 0.16 N HETATM 188 CA DHA A 16 5.162 0.570 6.122 1.00 0.25 C HETATM 189 CB DHA A 16 5.927 0.991 7.138 1.00 0.28 C HETATM 190 C DHA A 16 4.615 -0.737 6.173 1.00 0.38 C HETATM 191 O DHA A 16 4.950 -1.520 7.063 1.00 0.60 O HETATM 0 HB2 DHA A 16 6.118 0.333 7.986 1.00 0.28 H new HETATM 0 HB1 DHA A 16 6.359 1.992 7.117 1.00 0.28 H new ATOM 195 N GLU A 17 3.742 -1.061 5.233 1.00 0.37 N ATOM 196 CA GLU A 17 3.109 -2.364 5.206 1.00 0.51 C ATOM 197 C GLU A 17 3.989 -3.351 4.450 1.00 0.39 C ATOM 198 O GLU A 17 3.809 -4.566 4.540 1.00 0.46 O ATOM 199 CB GLU A 17 1.725 -2.270 4.549 1.00 0.70 C ATOM 200 CG GLU A 17 1.741 -2.206 3.021 1.00 0.93 C ATOM 201 CD GLU A 17 2.169 -0.859 2.455 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.488 0.048 3.254 1.00 1.52 O ATOM 203 OE2 GLU A 17 2.228 -0.707 1.217 1.00 1.26 O ATOM 0 H GLU A 17 3.457 -0.437 4.479 1.00 0.37 H new ATOM 0 HA GLU A 17 2.981 -2.717 6.229 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.134 -3.133 4.856 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.217 -1.384 4.930 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.414 -2.976 2.644 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.744 -2.443 2.649 1.00 0.93 H new ATOM 210 N CYS A 18 4.947 -2.813 3.714 1.00 0.24 N ATOM 211 CA CYS A 18 5.855 -3.626 2.929 1.00 0.16 C ATOM 212 C CYS A 18 7.302 -3.375 3.343 1.00 0.13 C ATOM 213 O CYS A 18 7.967 -4.276 3.857 1.00 0.22 O ATOM 214 CB CYS A 18 5.640 -3.336 1.446 1.00 0.22 C ATOM 215 SG CYS A 18 4.018 -3.854 0.854 1.00 0.35 S ATOM 0 H CYS A 18 5.115 -1.809 3.645 1.00 0.24 H new ATOM 0 HA CYS A 18 5.646 -4.680 3.112 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.761 -2.267 1.269 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.411 -3.844 0.867 1.00 0.22 H new ATOM 220 N ILE A 19 7.772 -2.148 3.162 1.00 0.12 N ATOM 221 CA ILE A 19 9.126 -1.785 3.564 1.00 0.16 C ATOM 222 C ILE A 19 9.107 -0.640 4.578 1.00 0.17 C ATOM 223 O ILE A 19 9.239 -0.870 5.779 1.00 0.26 O ATOM 224 CB ILE A 19 10.010 -1.399 2.354 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.018 -2.529 1.319 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.430 -1.088 2.813 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.878 -2.244 0.109 1.00 1.03 C ATOM 0 H ILE A 19 7.238 -1.388 2.740 1.00 0.12 H new ATOM 0 HA ILE A 19 9.562 -2.669 4.030 1.00 0.16 H new ATOM 0 HB ILE A 19 9.593 -0.506 1.889 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.371 -3.443 1.796 1.00 0.33 H new ATOM 0 HG13 ILE A 19 8.995 -2.715 0.990 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.040 -0.818 1.951 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.411 -0.257 3.518 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.856 -1.966 3.298 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.832 -3.090 -0.577 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.513 -1.348 -0.394 1.00 1.03 H new ATOM 0 HD13 ILE A 19 11.910 -2.088 0.424 1.00 1.03 H new HETATM 239 N TEE A 20 8.996 0.594 4.096 1.00 0.19 N HETATM 240 CB TEE A 20 8.107 2.709 4.872 1.00 0.51 C HETATM 241 CA TEE A 20 9.039 1.656 4.967 1.00 0.26 C HETATM 242 SG TEE A 20 6.720 3.857 4.748 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.283 0.560 3.368 1.00 0.19 H new HETATM 0 HB2 TEE A 20 8.864 3.493 4.881 1.00 0.51 H new HETATM 0 HA TEE A 20 9.805 1.684 5.742 1.00 0.26 H new TER 246 TEE A 20