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 HG3 : A 2 DBB CG : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBB HG1 : A 2 DBB CG : 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 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 Single : A 1 CYS N :NH3+ 144:sc= 1.17 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.498 2.026 2.785 1.00 0.96 N ATOM 2 CA CYS A 1 -1.839 1.465 3.029 1.00 0.81 C ATOM 3 C CYS A 1 -2.889 2.151 2.162 1.00 0.76 C ATOM 4 O CYS A 1 -2.747 3.330 1.831 1.00 0.87 O ATOM 5 CB CYS A 1 -2.193 1.611 4.505 1.00 0.95 C ATOM 6 SG CYS A 1 -3.862 1.053 4.882 1.00 1.15 S ATOM 0 H1 CYS A 1 0.036 2.049 3.677 1.00 0.96 H new ATOM 0 H2 CYS A 1 0.006 1.434 2.095 1.00 0.96 H new ATOM 0 H3 CYS A 1 -0.589 2.992 2.411 1.00 0.96 H new ATOM 0 HA CYS A 1 -1.826 0.408 2.762 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -1.481 1.042 5.102 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -2.090 2.656 4.797 1.00 0.95 H new HETATM 13 N DBB A 2 -3.918 1.407 1.746 1.00 0.65 N HETATM 14 CA DBB A 2 -4.073 -0.010 2.093 1.00 0.58 C HETATM 15 C DBB A 2 -2.992 -0.856 1.423 1.00 0.48 C HETATM 16 O DBB A 2 -2.428 -0.446 0.409 1.00 0.53 O HETATM 17 CB DBB A 2 -4.050 -0.231 3.626 1.00 0.71 C HETATM 18 CG DBB A 2 -5.369 0.202 4.246 1.00 0.83 C HETATM 0 HG2 DBB A 2 -6.182 -0.383 3.816 1.00 0.83 H new HETATM 0 HB3 DBB A 2 -3.866 -1.283 3.845 1.00 0.71 H new HETATM 0 HA DBB A 2 -5.048 -0.327 1.723 1.00 0.58 H new ATOM 25 N PHE A 3 -2.719 -2.026 1.983 1.00 0.40 N ATOM 26 CA PHE A 3 -1.708 -2.933 1.440 1.00 0.35 C ATOM 27 C PHE A 3 -2.070 -3.360 0.020 1.00 0.25 C ATOM 28 O PHE A 3 -2.951 -4.200 -0.181 1.00 0.28 O ATOM 29 CB PHE A 3 -1.569 -4.167 2.342 1.00 0.39 C ATOM 30 CG PHE A 3 -0.643 -5.225 1.806 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.640 -4.908 1.390 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.063 -6.543 1.719 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.485 -5.886 0.899 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.221 -7.524 1.229 1.00 0.49 C ATOM 35 CZ PHE A 3 1.053 -7.192 0.819 1.00 0.57 C ATOM 0 H PHE A 3 -3.186 -2.375 2.820 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.755 -2.405 1.407 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -1.210 -3.849 3.321 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.555 -4.606 2.492 1.00 0.39 H new ATOM 0 HD1 PHE A 3 0.984 -3.886 1.450 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -2.060 -6.807 2.038 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.483 -5.626 0.578 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.560 -8.548 1.168 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.713 -7.956 0.435 1.00 0.57 H new HETATM 45 N DBB A 4 -1.432 -2.746 -0.966 1.00 0.19 N HETATM 46 CA DBB A 4 -1.710 -3.067 -2.357 1.00 0.20 C HETATM 47 C DBB A 4 -2.719 -2.098 -2.964 1.00 0.20 C HETATM 48 O DBB A 4 -2.829 -1.989 -4.187 1.00 0.30 O HETATM 49 CB DBB A 4 -0.431 -3.076 -3.217 1.00 0.25 C HETATM 50 CG DBB A 4 0.154 -4.474 -3.275 1.00 0.52 C HETATM 0 HG3 DBB A 4 0.401 -4.807 -2.267 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -0.575 -5.155 -3.714 1.00 0.52 H new HETATM 0 HG1 DBB A 4 1.057 -4.466 -3.886 1.00 0.52 H new HETATM 0 HB2 DBB A 4 0.301 -2.385 -2.799 1.00 0.25 H new HETATM 0 HA DBB A 4 -2.134 -4.071 -2.357 1.00 0.20 H new ATOM 57 N LEU A 5 -3.515 -1.462 -2.110 1.00 0.18 N ATOM 58 CA LEU A 5 -4.586 -0.586 -2.570 1.00 0.26 C ATOM 59 C LEU A 5 -4.464 0.814 -1.974 1.00 0.30 C ATOM 60 O LEU A 5 -5.057 1.126 -0.942 1.00 0.44 O ATOM 61 CB LEU A 5 -5.937 -1.204 -2.227 1.00 0.37 C ATOM 62 CG LEU A 5 -6.213 -2.526 -2.936 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.461 -3.184 -2.372 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.352 -2.303 -4.433 1.00 0.66 C ATOM 0 H LEU A 5 -3.438 -1.537 -1.096 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.503 -0.483 -3.652 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.989 -1.363 -1.150 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.725 -0.495 -2.483 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.370 -3.195 -2.764 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -7.642 -4.126 -2.890 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.322 -3.376 -1.308 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.316 -2.523 -2.512 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.549 -3.255 -4.926 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.178 -1.618 -4.624 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.429 -1.876 -4.824 1.00 0.66 H new ATOM 76 N PRO A 6 -3.640 1.648 -2.612 1.00 0.28 N ATOM 77 CA PRO A 6 -3.376 3.026 -2.182 1.00 0.36 C ATOM 78 C PRO A 6 -4.592 3.941 -2.316 1.00 0.54 C ATOM 79 O PRO A 6 -4.791 4.582 -3.351 1.00 0.73 O ATOM 80 CB PRO A 6 -2.279 3.496 -3.142 1.00 0.43 C ATOM 81 CG PRO A 6 -1.726 2.255 -3.747 1.00 0.54 C ATOM 82 CD PRO A 6 -2.864 1.291 -3.803 1.00 0.31 C ATOM 0 HA PRO A 6 -3.104 3.061 -1.127 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.684 4.159 -3.906 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.506 4.053 -2.613 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -1.328 2.449 -4.743 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -0.906 1.859 -3.148 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.447 1.404 -4.717 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.522 0.257 -3.770 1.00 0.31 H new ATOM 90 N GLY A 7 -5.360 4.055 -1.249 1.00 0.82 N ATOM 91 CA GLY A 7 -6.496 4.954 -1.244 1.00 1.07 C ATOM 92 C GLY A 7 -6.234 6.176 -0.391 1.00 1.36 C ATOM 93 O GLY A 7 -6.665 7.282 -0.720 1.00 2.28 O ATOM 0 H GLY A 7 -5.219 3.540 -0.380 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.721 5.263 -2.265 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -7.375 4.429 -0.869 1.00 1.07 H new ATOM 97 N GLY A 8 -5.455 5.987 0.664 1.00 1.22 N ATOM 98 CA GLY A 8 -5.078 7.089 1.521 1.00 1.57 C ATOM 99 C GLY A 8 -4.138 6.644 2.616 1.00 1.36 C ATOM 100 O GLY A 8 -4.569 6.348 3.729 1.00 1.63 O ATOM 0 H GLY A 8 -5.075 5.082 0.942 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.601 7.868 0.925 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.972 7.529 1.964 1.00 1.57 H new ATOM 104 N GLY A 9 -2.861 6.535 2.284 1.00 1.16 N ATOM 105 CA GLY A 9 -1.883 6.084 3.251 1.00 1.24 C ATOM 106 C GLY A 9 -0.519 5.843 2.637 1.00 1.04 C ATOM 107 O GLY A 9 0.502 6.013 3.298 1.00 1.58 O ATOM 0 H GLY A 9 -2.484 6.751 1.361 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -1.794 6.827 4.044 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -2.235 5.163 3.715 1.00 1.24 H new ATOM 111 N GLY A 10 -0.495 5.451 1.370 1.00 0.67 N ATOM 112 CA GLY A 10 0.766 5.203 0.697 1.00 0.57 C ATOM 113 C GLY A 10 0.566 4.736 -0.728 1.00 0.46 C ATOM 114 O GLY A 10 -0.458 5.040 -1.338 1.00 0.55 O ATOM 0 H GLY A 10 -1.325 5.300 0.796 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.363 6.115 0.699 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.330 4.451 1.249 1.00 0.57 H new ATOM 118 N VAL A 11 1.504 3.950 -1.238 1.00 0.32 N ATOM 119 CA VAL A 11 1.377 3.366 -2.572 1.00 0.23 C ATOM 120 C VAL A 11 1.563 1.852 -2.476 1.00 0.18 C ATOM 121 O VAL A 11 2.049 1.357 -1.463 1.00 0.28 O ATOM 122 CB VAL A 11 2.397 3.960 -3.575 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.973 3.674 -5.009 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.578 5.457 -3.363 1.00 0.41 C ATOM 0 H VAL A 11 2.364 3.700 -0.750 1.00 0.32 H new ATOM 0 HA VAL A 11 0.382 3.604 -2.948 1.00 0.23 H new ATOM 0 HB VAL A 11 3.357 3.477 -3.393 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.704 4.100 -5.696 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.915 2.597 -5.163 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.996 4.120 -5.195 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.300 5.842 -4.083 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.622 5.962 -3.502 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.941 5.640 -2.352 1.00 0.41 H new ATOM 134 N CYS A 12 1.091 1.120 -3.482 1.00 0.15 N ATOM 135 CA CYS A 12 1.120 -0.338 -3.454 1.00 0.15 C ATOM 136 C CYS A 12 2.544 -0.869 -3.321 1.00 0.16 C ATOM 137 O CYS A 12 3.325 -0.825 -4.273 1.00 0.23 O ATOM 138 CB CYS A 12 0.492 -0.917 -4.716 1.00 0.17 C ATOM 139 SG CYS A 12 0.469 -2.721 -4.743 1.00 0.21 S ATOM 0 H CYS A 12 0.683 1.515 -4.329 1.00 0.15 H new ATOM 0 HA CYS A 12 0.545 -0.650 -2.582 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.529 -0.547 -4.807 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.041 -0.555 -5.585 1.00 0.17 H new HETATM 144 N DBB A 13 2.886 -1.357 -2.141 1.00 0.15 N HETATM 145 CA DBB A 13 4.212 -1.901 -1.901 1.00 0.20 C HETATM 146 C DBB A 13 5.163 -0.814 -1.427 1.00 0.16 C HETATM 147 O DBB A 13 6.341 -1.062 -1.189 1.00 0.23 O HETATM 148 CB DBB A 13 4.166 -3.038 -0.881 1.00 0.30 C HETATM 149 CG DBB A 13 3.946 -4.370 -1.580 1.00 0.59 C HETATM 0 HG3 DBB A 13 3.002 -4.344 -2.124 1.00 0.59 H new HETATM 0 HG2 DBB A 13 4.762 -4.554 -2.279 1.00 0.59 H new HETATM 0 HG1 DBB A 13 3.916 -5.169 -0.839 1.00 0.59 H new HETATM 0 HA DBB A 13 4.580 -2.302 -2.846 1.00 0.20 H new ATOM 156 N LEU A 14 4.664 0.409 -1.386 1.00 0.14 N ATOM 157 CA LEU A 14 5.487 1.555 -1.052 1.00 0.13 C ATOM 158 C LEU A 14 4.999 2.197 0.235 1.00 0.15 C ATOM 159 O LEU A 14 4.018 2.943 0.239 1.00 0.18 O ATOM 160 CB LEU A 14 5.456 2.580 -2.190 1.00 0.14 C ATOM 161 CG LEU A 14 5.680 2.012 -3.598 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.619 3.116 -4.643 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.016 1.292 -3.675 1.00 0.16 C ATOM 0 H LEU A 14 3.688 0.633 -1.581 1.00 0.14 H new ATOM 0 HA LEU A 14 6.513 1.215 -0.910 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.492 3.088 -2.171 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.218 3.335 -1.996 1.00 0.14 H new ATOM 0 HG LEU A 14 4.883 1.297 -3.805 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.781 2.689 -5.633 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.640 3.595 -4.610 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.392 3.856 -4.436 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.158 0.896 -4.680 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.820 1.991 -3.443 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.030 0.472 -2.957 1.00 0.16 H new HETATM 175 N DBB A 15 5.672 1.890 1.330 1.00 0.16 N HETATM 176 CA DBB A 15 5.307 2.433 2.625 1.00 0.18 C HETATM 177 C DBB A 15 5.366 1.350 3.695 1.00 0.13 C HETATM 178 O DBB A 15 5.937 0.279 3.470 1.00 0.14 O HETATM 179 CB DBB A 15 6.223 3.614 3.012 1.00 0.27 C HETATM 180 CG DBB A 15 5.572 4.915 2.572 1.00 0.62 C HETATM 0 HG3 DBB A 15 5.428 4.902 1.492 1.00 0.62 H new HETATM 0 HG2 DBB A 15 4.606 5.024 3.066 1.00 0.62 H new HETATM 0 HG1 DBB A 15 6.214 5.753 2.843 1.00 0.62 H new HETATM 0 HB2 DBB A 15 7.199 3.503 2.539 1.00 0.27 H new HETATM 0 HA DBB A 15 4.284 2.804 2.555 1.00 0.18 H new HETATM 0 H DBB A 15 5.920 0.905 1.242 1.00 0.16 H new HETATM 187 N DHA A 16 4.747 1.615 4.842 1.00 0.16 N HETATM 188 CA DHA A 16 4.755 0.690 5.857 1.00 0.25 C HETATM 189 CB DHA A 16 5.523 0.906 6.934 1.00 0.28 C HETATM 190 C DHA A 16 3.969 -0.489 5.783 1.00 0.38 C HETATM 191 O DHA A 16 3.838 -1.230 6.758 1.00 0.60 O HETATM 0 HB2 DHA A 16 5.539 0.180 7.747 1.00 0.28 H new HETATM 0 HB1 DHA A 16 6.132 1.808 6.997 1.00 0.28 H new ATOM 195 N GLU A 17 3.439 -0.759 4.603 1.00 0.37 N ATOM 196 CA GLU A 17 2.660 -1.954 4.366 1.00 0.51 C ATOM 197 C GLU A 17 3.578 -3.086 3.929 1.00 0.39 C ATOM 198 O GLU A 17 3.205 -4.261 3.960 1.00 0.46 O ATOM 199 CB GLU A 17 1.606 -1.675 3.290 1.00 0.70 C ATOM 200 CG GLU A 17 2.192 -1.220 1.956 1.00 0.93 C ATOM 201 CD GLU A 17 1.129 -0.795 0.959 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.427 0.200 1.234 1.00 1.52 O ATOM 203 OE2 GLU A 17 0.992 -1.452 -0.098 1.00 1.26 O ATOM 0 H GLU A 17 3.538 -0.156 3.786 1.00 0.37 H new ATOM 0 HA GLU A 17 2.154 -2.249 5.286 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.018 -2.578 3.128 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.921 -0.910 3.655 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.874 -0.388 2.129 1.00 0.93 H new ATOM 0 HG3 GLU A 17 2.781 -2.031 1.528 1.00 0.93 H new ATOM 210 N CYS A 18 4.754 -2.701 3.449 1.00 0.24 N ATOM 211 CA CYS A 18 5.695 -3.646 2.877 1.00 0.16 C ATOM 212 C CYS A 18 7.090 -3.485 3.478 1.00 0.13 C ATOM 213 O CYS A 18 7.528 -4.335 4.255 1.00 0.22 O ATOM 214 CB CYS A 18 5.693 -3.474 1.360 1.00 0.22 C ATOM 215 SG CYS A 18 4.139 -3.996 0.628 1.00 0.35 S ATOM 0 H CYS A 18 5.077 -1.733 3.446 1.00 0.24 H new ATOM 0 HA CYS A 18 5.387 -4.663 3.118 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.877 -2.428 1.113 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.510 -4.052 0.928 1.00 0.22 H new ATOM 220 N ILE A 19 7.765 -2.380 3.184 1.00 0.12 N ATOM 221 CA ILE A 19 9.087 -2.144 3.753 1.00 0.16 C ATOM 222 C ILE A 19 9.074 -0.931 4.682 1.00 0.17 C ATOM 223 O ILE A 19 9.017 -1.083 5.903 1.00 0.26 O ATOM 224 CB ILE A 19 10.167 -1.956 2.658 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.259 -3.206 1.781 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.525 -1.649 3.282 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.305 -3.113 0.691 1.00 1.03 C ATOM 0 H ILE A 19 7.426 -1.644 2.565 1.00 0.12 H new ATOM 0 HA ILE A 19 9.344 -3.033 4.330 1.00 0.16 H new ATOM 0 HB ILE A 19 9.876 -1.110 2.035 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.482 -4.066 2.413 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.287 -3.390 1.324 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.267 -1.521 2.494 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.457 -0.733 3.869 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.822 -2.473 3.930 1.00 0.31 H new ATOM 0 HD11 ILE A 19 11.310 -4.036 0.112 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.073 -2.274 0.035 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.286 -2.961 1.140 1.00 1.03 H new HETATM 239 N TEE A 20 9.124 0.265 4.106 1.00 0.19 N HETATM 240 CB TEE A 20 8.299 2.464 4.602 1.00 0.51 C HETATM 241 CA TEE A 20 9.149 1.386 4.889 1.00 0.26 C HETATM 242 SG TEE A 20 7.306 3.954 4.413 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.486 0.212 3.312 1.00 0.19 H new HETATM 0 HB2 TEE A 20 7.834 1.962 3.753 1.00 0.51 H new HETATM 0 HA TEE A 20 9.831 1.442 5.738 1.00 0.26 H new TER 246 TEE A 20