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 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 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 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 HB2 : A 20 TEE CB : A 20 TEE CA :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 128:sc= 1.3 (180deg=0.762) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.603 1.962 2.858 1.00 0.96 N ATOM 2 CA CYS A 1 -1.944 1.397 3.105 1.00 0.81 C ATOM 3 C CYS A 1 -3.003 2.095 2.260 1.00 0.76 C ATOM 4 O CYS A 1 -2.874 3.281 1.958 1.00 0.87 O ATOM 5 CB CYS A 1 -2.291 1.516 4.590 1.00 0.95 C ATOM 6 SG CYS A 1 -3.975 0.997 4.960 1.00 1.15 S ATOM 0 H1 CYS A 1 -0.164 2.222 3.764 1.00 0.96 H new ATOM 0 H2 CYS A 1 -0.012 1.255 2.377 1.00 0.96 H new ATOM 0 H3 CYS A 1 -0.688 2.808 2.259 1.00 0.96 H new ATOM 0 HA CYS A 1 -1.929 0.345 2.820 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -1.594 0.911 5.170 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -2.157 2.550 4.908 1.00 0.95 H new HETATM 13 N DBB A 2 -4.043 1.362 1.852 1.00 0.65 N HETATM 14 CA DBB A 2 -4.199 -0.058 2.180 1.00 0.58 C HETATM 15 C DBB A 2 -3.108 -0.896 1.514 1.00 0.48 C HETATM 16 O DBB A 2 -2.507 -0.467 0.530 1.00 0.53 O HETATM 17 CB DBB A 2 -4.188 -0.293 3.713 1.00 0.71 C HETATM 18 CG DBB A 2 -5.601 -0.226 4.273 1.00 0.83 C HETATM 0 HG3 DBB A 2 -6.027 0.756 4.069 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -6.216 -0.993 3.802 1.00 0.83 H new HETATM 0 HG1 DBB A 2 -5.574 -0.393 5.350 1.00 0.83 H new HETATM 0 HB3 DBB A 2 -3.749 -1.266 3.935 1.00 0.71 H new HETATM 0 HA DBB A 2 -5.169 -0.373 1.795 1.00 0.58 H new ATOM 25 N PHE A 3 -2.862 -2.081 2.052 1.00 0.40 N ATOM 26 CA PHE A 3 -1.844 -2.978 1.519 1.00 0.35 C ATOM 27 C PHE A 3 -2.188 -3.406 0.098 1.00 0.25 C ATOM 28 O PHE A 3 -3.053 -4.257 -0.113 1.00 0.28 O ATOM 29 CB PHE A 3 -1.698 -4.213 2.413 1.00 0.39 C ATOM 30 CG PHE A 3 -0.718 -5.222 1.889 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.574 -4.847 1.558 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.093 -6.542 1.711 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.472 -5.771 1.065 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.198 -7.470 1.220 1.00 0.49 C ATOM 35 CZ PHE A 3 1.087 -7.083 0.896 1.00 0.57 C ATOM 0 H PHE A 3 -3.358 -2.447 2.865 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.897 -2.439 1.500 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -1.384 -3.896 3.407 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.673 -4.689 2.523 1.00 0.39 H new ATOM 0 HD1 PHE A 3 0.882 -3.820 1.687 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -2.098 -6.849 1.959 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.477 -5.466 0.812 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.502 -8.498 1.089 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.789 -7.807 0.511 1.00 0.57 H new HETATM 45 N DBB A 4 -1.530 -2.795 -0.872 1.00 0.19 N HETATM 46 CA DBB A 4 -1.773 -3.120 -2.270 1.00 0.20 C HETATM 47 C DBB A 4 -2.728 -2.121 -2.908 1.00 0.20 C HETATM 48 O DBB A 4 -2.808 -2.015 -4.132 1.00 0.30 O HETATM 49 CB DBB A 4 -0.465 -3.151 -3.084 1.00 0.25 C HETATM 50 CG DBB A 4 0.039 -4.581 -3.206 1.00 0.52 C HETATM 0 HG3 DBB A 4 0.226 -4.987 -2.212 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -0.711 -5.189 -3.711 1.00 0.52 H new HETATM 0 HG1 DBB A 4 0.964 -4.593 -3.783 1.00 0.52 H new HETATM 0 HB2 DBB A 4 0.289 -2.531 -2.599 1.00 0.25 H new HETATM 0 HA DBB A 4 -2.222 -4.113 -2.285 1.00 0.20 H new ATOM 57 N LEU A 5 -3.442 -1.381 -2.076 1.00 0.18 N ATOM 58 CA LEU A 5 -4.378 -0.380 -2.563 1.00 0.26 C ATOM 59 C LEU A 5 -4.006 0.996 -2.053 1.00 0.30 C ATOM 60 O LEU A 5 -4.397 1.394 -0.959 1.00 0.44 O ATOM 61 CB LEU A 5 -5.808 -0.736 -2.166 1.00 0.37 C ATOM 62 CG LEU A 5 -6.412 -1.879 -2.974 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.815 -2.198 -2.487 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.421 -1.525 -4.452 1.00 0.66 C ATOM 0 H LEU A 5 -3.392 -1.454 -1.060 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.322 -0.365 -3.651 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.824 -1.004 -1.110 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.436 0.147 -2.281 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.798 -2.769 -2.834 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.228 -3.016 -3.077 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.778 -2.490 -1.437 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.447 -1.317 -2.597 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.854 -2.348 -5.021 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.015 -0.624 -4.607 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.400 -1.349 -4.790 1.00 0.66 H new ATOM 76 N PRO A 6 -3.181 1.702 -2.830 1.00 0.28 N ATOM 77 CA PRO A 6 -2.672 3.024 -2.479 1.00 0.36 C ATOM 78 C PRO A 6 -3.780 4.002 -2.118 1.00 0.54 C ATOM 79 O PRO A 6 -4.702 4.242 -2.903 1.00 0.73 O ATOM 80 CB PRO A 6 -1.943 3.494 -3.748 1.00 0.43 C ATOM 81 CG PRO A 6 -2.253 2.489 -4.803 1.00 0.54 C ATOM 82 CD PRO A 6 -2.630 1.228 -4.094 1.00 0.31 C ATOM 0 HA PRO A 6 -2.031 2.979 -1.598 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.280 4.487 -4.045 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.868 3.560 -3.577 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -3.068 2.834 -5.439 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.390 2.327 -5.449 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.362 0.652 -4.660 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.767 0.581 -3.938 1.00 0.31 H new ATOM 90 N GLY A 7 -3.663 4.581 -0.939 1.00 0.82 N ATOM 91 CA GLY A 7 -4.618 5.572 -0.501 1.00 1.07 C ATOM 92 C GLY A 7 -3.958 6.918 -0.305 1.00 1.36 C ATOM 93 O GLY A 7 -2.881 7.160 -0.849 1.00 2.28 O ATOM 0 H GLY A 7 -2.918 4.381 -0.272 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.418 5.660 -1.236 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.078 5.250 0.433 1.00 1.07 H new ATOM 97 N GLY A 8 -4.601 7.795 0.452 1.00 1.22 N ATOM 98 CA GLY A 8 -4.065 9.123 0.685 1.00 1.57 C ATOM 99 C GLY A 8 -2.785 9.112 1.500 1.00 1.36 C ATOM 100 O GLY A 8 -2.813 9.291 2.719 1.00 1.63 O ATOM 0 H GLY A 8 -5.492 7.609 0.913 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.874 9.605 -0.274 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.813 9.725 1.201 1.00 1.57 H new ATOM 104 N GLY A 9 -1.664 8.928 0.826 1.00 1.16 N ATOM 105 CA GLY A 9 -0.380 8.957 1.499 1.00 1.24 C ATOM 106 C GLY A 9 0.321 7.614 1.498 1.00 1.04 C ATOM 107 O GLY A 9 1.217 7.374 2.311 1.00 1.58 O ATOM 0 H GLY A 9 -1.617 8.758 -0.179 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.260 9.695 1.016 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.523 9.285 2.529 1.00 1.24 H new ATOM 111 N GLY A 10 -0.027 6.762 0.548 1.00 0.67 N ATOM 112 CA GLY A 10 0.617 5.469 0.448 1.00 0.57 C ATOM 113 C GLY A 10 0.433 4.849 -0.919 1.00 0.46 C ATOM 114 O GLY A 10 -0.560 5.118 -1.591 1.00 0.55 O ATOM 0 H GLY A 10 -0.743 6.942 -0.156 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.681 5.577 0.657 1.00 0.57 H new ATOM 0 HA3 GLY A 10 0.209 4.801 1.207 1.00 0.57 H new ATOM 118 N VAL A 11 1.402 4.049 -1.344 1.00 0.32 N ATOM 119 CA VAL A 11 1.353 3.395 -2.647 1.00 0.23 C ATOM 120 C VAL A 11 1.576 1.895 -2.483 1.00 0.18 C ATOM 121 O VAL A 11 2.186 1.465 -1.506 1.00 0.28 O ATOM 122 CB VAL A 11 2.415 3.976 -3.611 1.00 0.26 C ATOM 123 CG1 VAL A 11 2.184 3.498 -5.035 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.434 5.497 -3.560 1.00 0.41 C ATOM 0 H VAL A 11 2.239 3.836 -0.801 1.00 0.32 H new ATOM 0 HA VAL A 11 0.368 3.577 -3.077 1.00 0.23 H new ATOM 0 HB VAL A 11 3.388 3.612 -3.281 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.945 3.923 -5.689 1.00 0.28 H new ATOM 0 HG12 VAL A 11 2.243 2.410 -5.068 1.00 0.28 H new ATOM 0 HG13 VAL A 11 1.198 3.818 -5.371 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.190 5.875 -4.248 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.456 5.883 -3.848 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.669 5.824 -2.547 1.00 0.41 H new ATOM 134 N CYS A 12 1.045 1.106 -3.415 1.00 0.15 N ATOM 135 CA CYS A 12 1.140 -0.351 -3.347 1.00 0.15 C ATOM 136 C CYS A 12 2.588 -0.821 -3.270 1.00 0.16 C ATOM 137 O CYS A 12 3.357 -0.653 -4.217 1.00 0.23 O ATOM 138 CB CYS A 12 0.490 -0.986 -4.570 1.00 0.17 C ATOM 139 SG CYS A 12 0.531 -2.794 -4.548 1.00 0.21 S ATOM 0 H CYS A 12 0.542 1.454 -4.231 1.00 0.15 H new ATOM 0 HA CYS A 12 0.620 -0.659 -2.440 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.546 -0.654 -4.635 1.00 0.17 H new ATOM 0 HB3 CYS A 12 0.996 -0.629 -5.467 1.00 0.17 H new HETATM 144 N DBB A 13 2.952 -1.431 -2.155 1.00 0.15 N HETATM 145 CA DBB A 13 4.293 -1.972 -1.993 1.00 0.20 C HETATM 146 C DBB A 13 5.235 -0.922 -1.419 1.00 0.16 C HETATM 147 O DBB A 13 6.412 -1.189 -1.171 1.00 0.23 O HETATM 148 CB DBB A 13 4.275 -3.215 -1.102 1.00 0.30 C HETATM 149 CG DBB A 13 3.411 -4.303 -1.718 1.00 0.59 C HETATM 0 HG3 DBB A 13 2.391 -3.936 -1.832 1.00 0.59 H new HETATM 0 HG2 DBB A 13 3.810 -4.575 -2.695 1.00 0.59 H new HETATM 0 HG1 DBB A 13 3.411 -5.179 -1.069 1.00 0.59 H new HETATM 0 HA DBB A 13 4.659 -2.261 -2.978 1.00 0.20 H new ATOM 156 N LEU A 14 4.753 0.312 -1.385 1.00 0.14 N ATOM 157 CA LEU A 14 5.578 1.454 -1.041 1.00 0.13 C ATOM 158 C LEU A 14 5.074 2.109 0.239 1.00 0.15 C ATOM 159 O LEU A 14 4.091 2.849 0.216 1.00 0.18 O ATOM 160 CB LEU A 14 5.550 2.470 -2.189 1.00 0.14 C ATOM 161 CG LEU A 14 5.763 1.883 -3.592 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.732 2.985 -4.638 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.082 1.129 -3.666 1.00 0.16 C ATOM 0 H LEU A 14 3.783 0.546 -1.595 1.00 0.14 H new ATOM 0 HA LEU A 14 6.601 1.114 -0.879 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.590 2.987 -2.171 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.319 3.220 -2.007 1.00 0.14 H new ATOM 0 HG LEU A 14 4.952 1.183 -3.794 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.884 2.552 -5.627 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.766 3.489 -4.607 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.523 3.705 -4.431 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.212 0.722 -4.669 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.903 1.810 -3.441 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.077 0.315 -2.941 1.00 0.16 H new HETATM 175 N DBB A 15 5.729 1.822 1.354 1.00 0.16 N HETATM 176 CA DBB A 15 5.332 2.381 2.635 1.00 0.18 C HETATM 177 C DBB A 15 5.364 1.308 3.716 1.00 0.13 C HETATM 178 O DBB A 15 5.944 0.236 3.513 1.00 0.14 O HETATM 179 CB DBB A 15 6.237 3.569 3.038 1.00 0.27 C HETATM 180 CG DBB A 15 5.664 4.858 2.466 1.00 0.62 C HETATM 0 HG3 DBB A 15 5.621 4.786 1.379 1.00 0.62 H new HETATM 0 HG2 DBB A 15 4.660 5.016 2.860 1.00 0.62 H new HETATM 0 HG1 DBB A 15 6.301 5.696 2.749 1.00 0.62 H new HETATM 0 HB2 DBB A 15 7.249 3.412 2.666 1.00 0.27 H new HETATM 0 HA DBB A 15 4.313 2.753 2.532 1.00 0.18 H new HETATM 0 H DBB A 15 5.978 0.835 1.283 1.00 0.16 H new HETATM 187 N DHA A 16 4.670 1.555 4.825 1.00 0.16 N HETATM 188 CA DHA A 16 4.634 0.623 5.833 1.00 0.25 C HETATM 189 CB DHA A 16 5.361 0.820 6.940 1.00 0.28 C HETATM 190 C DHA A 16 3.853 -0.552 5.716 1.00 0.38 C HETATM 191 O DHA A 16 3.709 -1.320 6.667 1.00 0.60 O HETATM 0 HB2 DHA A 16 5.338 0.085 7.745 1.00 0.28 H new HETATM 0 HB1 DHA A 16 5.976 1.715 7.036 1.00 0.28 H new ATOM 195 N GLU A 17 3.359 -0.798 4.516 1.00 0.37 N ATOM 196 CA GLU A 17 2.612 -2.005 4.217 1.00 0.51 C ATOM 197 C GLU A 17 3.561 -3.107 3.759 1.00 0.39 C ATOM 198 O GLU A 17 3.193 -4.278 3.693 1.00 0.46 O ATOM 199 CB GLU A 17 1.574 -1.710 3.131 1.00 0.70 C ATOM 200 CG GLU A 17 2.121 -0.881 1.973 1.00 0.93 C ATOM 201 CD GLU A 17 1.082 -0.594 0.906 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.821 -1.495 0.081 1.00 1.26 O ATOM 203 OE2 GLU A 17 0.538 0.533 0.881 1.00 1.52 O ATOM 0 H GLU A 17 3.465 -0.167 3.722 1.00 0.37 H new ATOM 0 HA GLU A 17 2.098 -2.343 5.117 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.189 -2.653 2.742 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.732 -1.182 3.579 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.507 0.062 2.359 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.961 -1.408 1.521 1.00 0.93 H new ATOM 210 N CYS A 18 4.749 -2.697 3.340 1.00 0.24 N ATOM 211 CA CYS A 18 5.708 -3.615 2.753 1.00 0.16 C ATOM 212 C CYS A 18 7.108 -3.416 3.327 1.00 0.13 C ATOM 213 O CYS A 18 7.643 -4.301 3.989 1.00 0.22 O ATOM 214 CB CYS A 18 5.691 -3.430 1.237 1.00 0.22 C ATOM 215 SG CYS A 18 4.157 -3.999 0.501 1.00 0.35 S ATOM 0 H CYS A 18 5.071 -1.731 3.397 1.00 0.24 H new ATOM 0 HA CYS A 18 5.424 -4.638 2.998 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.837 -2.376 1.000 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.527 -3.974 0.797 1.00 0.22 H new ATOM 220 N ILE A 19 7.697 -2.248 3.097 1.00 0.12 N ATOM 221 CA ILE A 19 9.034 -1.982 3.599 1.00 0.16 C ATOM 222 C ILE A 19 9.014 -0.862 4.635 1.00 0.17 C ATOM 223 O ILE A 19 8.989 -1.127 5.837 1.00 0.26 O ATOM 224 CB ILE A 19 10.014 -1.627 2.455 1.00 0.24 C ATOM 225 CG1 ILE A 19 9.984 -2.716 1.375 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.429 -1.459 2.996 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.890 -2.437 0.192 1.00 1.03 C ATOM 0 H ILE A 19 7.275 -1.481 2.573 1.00 0.12 H new ATOM 0 HA ILE A 19 9.386 -2.897 4.075 1.00 0.16 H new ATOM 0 HB ILE A 19 9.700 -0.683 2.011 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.272 -3.666 1.824 1.00 0.33 H new ATOM 0 HG13 ILE A 19 8.961 -2.830 1.017 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.104 -1.210 2.177 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.443 -0.658 3.735 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.753 -2.389 3.463 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.812 -3.253 -0.527 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.589 -1.504 -0.284 1.00 1.03 H new ATOM 0 HD13 ILE A 19 11.921 -2.353 0.535 1.00 1.03 H new HETATM 239 N TEE A 20 9.031 0.379 4.174 1.00 0.19 N HETATM 240 CB TEE A 20 8.191 2.527 4.867 1.00 0.51 C HETATM 241 CA TEE A 20 9.041 1.423 5.059 1.00 0.26 C HETATM 242 SG TEE A 20 7.132 3.953 4.559 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.405 0.399 3.369 1.00 0.19 H new HETATM 0 HA TEE A 20 9.712 1.399 5.918 1.00 0.26 H new TER 246 TEE A 20