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 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 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 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+ 141:sc= 0.0453 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.122 7.736 -1.051 1.00 3.15 N ATOM 2 CA CYS A 1 2.861 7.093 -1.473 1.00 2.26 C ATOM 3 C CYS A 1 3.116 5.685 -1.995 1.00 1.98 C ATOM 4 O CYS A 1 4.184 5.419 -2.553 1.00 2.33 O ATOM 5 CB CYS A 1 2.193 7.951 -2.546 1.00 2.34 C ATOM 6 SG CYS A 1 0.660 7.237 -3.155 1.00 1.91 S ATOM 0 H1 CYS A 1 4.109 8.739 -1.325 1.00 3.15 H new ATOM 0 H2 CYS A 1 4.222 7.660 -0.019 1.00 3.15 H new ATOM 0 H3 CYS A 1 4.925 7.262 -1.512 1.00 3.15 H new ATOM 0 HA CYS A 1 2.199 7.011 -0.611 1.00 2.26 H new ATOM 0 HB2 CYS A 1 1.990 8.941 -2.139 1.00 2.34 H new ATOM 0 HB3 CYS A 1 2.883 8.084 -3.380 1.00 2.34 H new HETATM 13 N DBB A 2 2.163 4.761 -1.802 1.00 1.75 N HETATM 14 CA DBB A 2 0.877 5.030 -1.135 1.00 1.40 C HETATM 15 C DBB A 2 1.025 5.169 0.381 1.00 1.07 C HETATM 16 O DBB A 2 2.058 5.615 0.881 1.00 1.04 O HETATM 17 CB DBB A 2 0.174 6.288 -1.699 1.00 1.37 C HETATM 18 CG DBB A 2 -0.821 5.910 -2.782 1.00 2.04 C HETATM 0 HG3 DBB A 2 -0.299 5.405 -3.595 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -1.576 5.243 -2.366 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -1.303 6.810 -3.164 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -0.340 6.814 -0.895 1.00 1.37 H new HETATM 0 HA DBB A 2 0.255 4.160 -1.345 1.00 1.40 H new ATOM 25 N PHE A 3 -0.011 4.755 1.103 1.00 0.92 N ATOM 26 CA PHE A 3 0.003 4.786 2.558 1.00 0.68 C ATOM 27 C PHE A 3 0.995 3.764 3.101 1.00 0.63 C ATOM 28 O PHE A 3 0.743 2.564 3.061 1.00 0.81 O ATOM 29 CB PHE A 3 -1.395 4.506 3.116 1.00 0.75 C ATOM 30 CG PHE A 3 -1.482 4.613 4.612 1.00 0.72 C ATOM 31 CD1 PHE A 3 -1.054 5.758 5.263 1.00 0.68 C ATOM 32 CD2 PHE A 3 -1.996 3.570 5.369 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.131 5.861 6.639 1.00 0.82 C ATOM 34 CE2 PHE A 3 -2.074 3.666 6.744 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.642 4.804 7.382 1.00 0.98 C ATOM 0 H PHE A 3 -0.875 4.392 0.700 1.00 0.92 H new ATOM 0 HA PHE A 3 0.313 5.782 2.876 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.101 5.206 2.669 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -1.703 3.505 2.814 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.655 6.581 4.688 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -2.339 2.672 4.877 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.795 6.760 7.135 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.475 2.845 7.320 1.00 1.03 H new ATOM 0 HZ PHE A 3 -1.700 4.876 8.458 1.00 0.98 H new HETATM 45 N DBB A 4 2.147 4.251 3.519 1.00 0.58 N HETATM 46 CA DBB A 4 3.237 3.408 3.985 1.00 0.66 C HETATM 47 C DBB A 4 4.560 4.119 3.704 1.00 0.86 C HETATM 48 O DBB A 4 4.645 4.890 2.747 1.00 1.45 O HETATM 49 CB DBB A 4 3.105 3.073 5.496 1.00 0.60 C HETATM 50 CG DBB A 4 2.455 4.217 6.260 1.00 1.01 C HETATM 0 HG3 DBB A 4 3.063 5.116 6.156 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.459 4.404 5.858 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.377 3.952 7.314 1.00 1.01 H new HETATM 0 HB2 DBB A 4 4.091 2.868 5.913 1.00 0.60 H new HETATM 0 HA DBB A 4 3.201 2.460 3.449 1.00 0.66 H new HETATM 0 H DBB A 4 2.348 5.153 3.088 1.00 0.58 H new ATOM 57 N LEU A 5 5.587 3.878 4.517 1.00 0.75 N ATOM 58 CA LEU A 5 6.886 4.508 4.295 1.00 0.89 C ATOM 59 C LEU A 5 7.467 4.097 2.937 1.00 0.83 C ATOM 60 O LEU A 5 7.636 4.946 2.061 1.00 1.18 O ATOM 61 CB LEU A 5 7.862 4.185 5.434 1.00 1.24 C ATOM 62 CG LEU A 5 7.694 5.018 6.711 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.971 6.484 6.429 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.306 4.848 7.312 1.00 1.76 C ATOM 0 H LEU A 5 5.546 3.258 5.326 1.00 0.75 H new ATOM 0 HA LEU A 5 6.737 5.588 4.285 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.754 3.132 5.693 1.00 1.24 H new ATOM 0 HB3 LEU A 5 8.879 4.320 5.065 1.00 1.24 H new ATOM 0 HG LEU A 5 8.419 4.655 7.440 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.847 7.061 7.346 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.992 6.598 6.064 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.273 6.848 5.675 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.224 5.453 8.215 1.00 1.76 H new ATOM 0 HD22 LEU A 5 5.555 5.170 6.590 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.144 3.799 7.562 1.00 1.76 H new ATOM 76 N PRO A 6 7.666 2.788 2.680 1.00 0.96 N ATOM 77 CA PRO A 6 8.094 2.329 1.366 1.00 1.54 C ATOM 78 C PRO A 6 6.939 2.377 0.361 1.00 2.01 C ATOM 79 O PRO A 6 5.769 2.268 0.742 1.00 1.95 O ATOM 80 CB PRO A 6 8.543 0.893 1.628 1.00 2.00 C ATOM 81 CG PRO A 6 7.703 0.433 2.768 1.00 1.83 C ATOM 82 CD PRO A 6 7.382 1.656 3.589 1.00 1.07 C ATOM 0 HA PRO A 6 8.879 2.947 0.931 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.395 0.266 0.749 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.604 0.849 1.875 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.790 -0.043 2.409 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.234 -0.307 3.367 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.341 1.657 3.913 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.996 1.704 4.489 1.00 1.07 H new ATOM 90 N GLY A 7 7.263 2.597 -0.906 1.00 2.70 N ATOM 91 CA GLY A 7 6.233 2.710 -1.925 1.00 3.34 C ATOM 92 C GLY A 7 6.544 1.903 -3.172 1.00 4.03 C ATOM 93 O GLY A 7 6.127 2.266 -4.273 1.00 4.79 O ATOM 0 H GLY A 7 8.218 2.699 -1.248 1.00 2.70 H new ATOM 0 HA2 GLY A 7 5.281 2.377 -1.511 1.00 3.34 H new ATOM 0 HA3 GLY A 7 6.112 3.758 -2.198 1.00 3.34 H new ATOM 97 N GLY A 8 7.290 0.818 -3.009 1.00 4.04 N ATOM 98 CA GLY A 8 7.676 0.003 -4.146 1.00 4.78 C ATOM 99 C GLY A 8 6.913 -1.306 -4.224 1.00 4.38 C ATOM 100 O GLY A 8 5.858 -1.376 -4.855 1.00 4.63 O ATOM 0 H GLY A 8 7.636 0.487 -2.108 1.00 4.04 H new ATOM 0 HA2 GLY A 8 7.512 0.568 -5.063 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.744 -0.208 -4.089 1.00 4.78 H new ATOM 104 N GLY A 9 7.446 -2.350 -3.602 1.00 3.95 N ATOM 105 CA GLY A 9 6.812 -3.654 -3.665 1.00 3.48 C ATOM 106 C GLY A 9 6.228 -4.079 -2.337 1.00 2.20 C ATOM 107 O GLY A 9 5.108 -3.691 -1.999 1.00 2.33 O ATOM 0 H GLY A 9 8.306 -2.318 -3.055 1.00 3.95 H new ATOM 0 HA2 GLY A 9 6.022 -3.634 -4.416 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.543 -4.394 -3.990 1.00 3.48 H new ATOM 111 N GLY A 10 7.002 -4.833 -1.563 1.00 1.34 N ATOM 112 CA GLY A 10 6.563 -5.247 -0.242 1.00 0.67 C ATOM 113 C GLY A 10 6.542 -4.087 0.726 1.00 0.58 C ATOM 114 O GLY A 10 7.562 -3.756 1.333 1.00 0.84 O ATOM 0 H GLY A 10 7.929 -5.166 -1.828 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.566 -5.684 -0.309 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.227 -6.025 0.136 1.00 0.67 H new ATOM 118 N VAL A 11 5.435 -3.368 0.738 1.00 0.40 N ATOM 119 CA VAL A 11 5.351 -2.126 1.479 1.00 0.36 C ATOM 120 C VAL A 11 4.262 -2.145 2.520 1.00 0.46 C ATOM 121 O VAL A 11 3.405 -3.028 2.554 1.00 1.11 O ATOM 122 CB VAL A 11 5.093 -0.928 0.542 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.238 -0.779 -0.444 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.772 -1.092 -0.197 1.00 0.55 C ATOM 0 H VAL A 11 4.581 -3.624 0.242 1.00 0.40 H new ATOM 0 HA VAL A 11 6.316 -2.018 1.975 1.00 0.36 H new ATOM 0 HB VAL A 11 5.031 -0.024 1.148 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.045 0.070 -1.100 1.00 0.61 H new ATOM 0 HG12 VAL A 11 7.168 -0.613 0.100 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.325 -1.687 -1.041 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.612 -0.235 -0.851 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.800 -2.004 -0.794 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.957 -1.155 0.524 1.00 0.55 H new ATOM 134 N CYS A 12 4.237 -1.059 3.246 1.00 0.33 N ATOM 135 CA CYS A 12 3.178 -0.751 4.160 1.00 0.28 C ATOM 136 C CYS A 12 1.914 -0.433 3.372 1.00 0.27 C ATOM 137 O CYS A 12 1.978 0.259 2.353 1.00 0.54 O ATOM 138 CB CYS A 12 3.652 0.444 4.977 1.00 0.38 C ATOM 139 SG CYS A 12 2.365 1.442 5.738 1.00 0.40 S ATOM 0 H CYS A 12 4.970 -0.351 3.215 1.00 0.33 H new ATOM 0 HA CYS A 12 2.942 -1.584 4.822 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.315 0.081 5.763 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.248 1.088 4.330 1.00 0.38 H new HETATM 144 N DBB A 13 0.802 -1.032 3.770 1.00 0.29 N HETATM 145 CA DBB A 13 -0.457 -0.856 3.056 1.00 0.29 C HETATM 146 C DBB A 13 -0.409 -1.495 1.679 1.00 0.29 C HETATM 147 O DBB A 13 -1.038 -1.005 0.747 1.00 0.29 O HETATM 148 CB DBB A 13 -1.646 -1.458 3.831 1.00 0.30 C HETATM 149 CG DBB A 13 -1.452 -1.305 5.333 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.541 -1.820 5.636 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.305 -1.738 5.856 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.751 -2.513 3.580 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.600 0.220 2.957 1.00 0.29 H new ATOM 156 N LEU A 14 0.317 -2.594 1.556 1.00 0.32 N ATOM 157 CA LEU A 14 0.440 -3.284 0.294 1.00 0.35 C ATOM 158 C LEU A 14 -0.845 -4.043 -0.048 1.00 0.30 C ATOM 159 O LEU A 14 -1.009 -5.214 0.299 1.00 0.38 O ATOM 160 CB LEU A 14 1.641 -4.230 0.352 1.00 0.45 C ATOM 161 CG LEU A 14 1.751 -5.210 -0.802 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.893 -4.473 -2.125 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.918 -6.159 -0.582 1.00 0.63 C ATOM 0 H LEU A 14 0.831 -3.025 2.324 1.00 0.32 H new ATOM 0 HA LEU A 14 0.600 -2.553 -0.498 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.552 -3.632 0.388 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.593 -4.794 1.283 1.00 0.45 H new ATOM 0 HG LEU A 14 0.834 -5.798 -0.843 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.970 -5.195 -2.938 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.020 -3.840 -2.284 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.791 -3.855 -2.103 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.983 -6.855 -1.418 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.844 -5.588 -0.513 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.765 -6.716 0.343 1.00 0.63 H new HETATM 175 N DBB A 15 -1.772 -3.350 -0.695 1.00 0.24 N HETATM 176 CA DBB A 15 -3.041 -3.948 -1.095 1.00 0.31 C HETATM 177 C DBB A 15 -4.204 -3.193 -0.477 1.00 0.21 C HETATM 178 O DBB A 15 -4.034 -2.065 -0.007 1.00 0.20 O HETATM 179 CB DBB A 15 -3.220 -3.972 -2.639 1.00 0.52 C HETATM 180 CG DBB A 15 -1.948 -3.524 -3.342 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.701 -2.508 -3.035 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -1.130 -4.193 -3.075 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.100 -3.550 -4.421 1.00 1.08 H new HETATM 0 HB3 DBB A 15 -3.483 -4.979 -2.963 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.028 -4.977 -0.735 1.00 0.31 H new HETATM 187 N DHA A 16 -5.382 -3.806 -0.509 1.00 0.22 N HETATM 188 CA DHA A 16 -6.504 -3.175 -0.040 1.00 0.26 C HETATM 189 CB DHA A 16 -7.560 -3.038 -0.845 1.00 0.40 C HETATM 190 C DHA A 16 -6.569 -2.657 1.273 1.00 0.25 C HETATM 191 O DHA A 16 -7.354 -1.752 1.551 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.459 -2.538 -0.484 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.523 -3.426 -1.863 1.00 0.40 H new ATOM 195 N GLU A 17 -5.713 -3.168 2.149 1.00 0.25 N ATOM 196 CA GLU A 17 -5.649 -2.687 3.519 1.00 0.31 C ATOM 197 C GLU A 17 -5.291 -1.202 3.544 1.00 0.28 C ATOM 198 O GLU A 17 -5.721 -0.465 4.432 1.00 0.36 O ATOM 199 CB GLU A 17 -4.616 -3.484 4.311 1.00 0.38 C ATOM 200 CG GLU A 17 -4.696 -3.282 5.813 1.00 0.49 C ATOM 201 CD GLU A 17 -5.999 -3.779 6.395 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.043 -3.138 6.163 1.00 2.36 O ATOM 203 OE2 GLU A 17 -5.986 -4.828 7.070 1.00 1.79 O ATOM 0 H GLU A 17 -5.054 -3.916 1.933 1.00 0.25 H new ATOM 0 HA GLU A 17 -6.628 -2.821 3.979 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -4.744 -4.544 4.090 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.619 -3.205 3.970 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -3.866 -3.803 6.291 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.581 -2.222 6.041 1.00 0.49 H new ATOM 210 N CYS A 18 -4.548 -0.757 2.533 1.00 0.21 N ATOM 211 CA CYS A 18 -4.194 0.649 2.417 1.00 0.22 C ATOM 212 C CYS A 18 -4.172 1.108 0.962 1.00 0.24 C ATOM 213 O CYS A 18 -5.040 1.863 0.528 1.00 0.30 O ATOM 214 CB CYS A 18 -2.819 0.928 3.014 1.00 0.23 C ATOM 215 SG CYS A 18 -2.431 0.013 4.522 1.00 0.27 S ATOM 0 H CYS A 18 -4.183 -1.349 1.787 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.959 1.198 2.966 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.062 0.698 2.264 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.743 1.994 3.226 1.00 0.23 H new ATOM 220 N ILE A 19 -3.049 0.831 0.292 1.00 0.26 N ATOM 221 CA ILE A 19 -2.764 1.427 -1.002 1.00 0.34 C ATOM 222 C ILE A 19 -3.787 0.995 -2.065 1.00 0.40 C ATOM 223 O ILE A 19 -4.127 1.761 -2.967 1.00 0.56 O ATOM 224 CB ILE A 19 -1.314 1.106 -1.469 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.750 2.231 -2.344 1.00 1.36 C ATOM 226 CG2 ILE A 19 -1.238 -0.225 -2.206 1.00 1.21 C ATOM 227 CD1 ILE A 19 -1.213 2.197 -3.779 1.00 1.88 C ATOM 0 H ILE A 19 -2.326 0.196 0.631 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.848 2.507 -0.881 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.702 1.027 -0.570 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.030 3.190 -1.907 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.339 2.178 -2.325 1.00 1.36 H new ATOM 0 HG21 ILE A 19 -0.210 -0.412 -2.515 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.569 -1.026 -1.545 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.881 -0.191 -3.086 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.766 3.028 -4.325 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.909 1.256 -4.237 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -2.299 2.283 -3.813 1.00 1.88 H new HETATM 239 N TEE A 20 -4.292 -0.224 -1.931 1.00 0.49 N HETATM 240 CB TEE A 20 -4.904 -1.832 -3.610 1.00 0.68 C HETATM 241 CA TEE A 20 -5.202 -0.688 -2.844 1.00 0.60 C HETATM 242 SG TEE A 20 -4.643 -3.618 -3.696 1.00 0.89 S HETATM 0 HB2 TEE A 20 -4.766 -1.470 -4.629 1.00 0.68 H new HETATM 0 HA TEE A 20 -6.154 -0.174 -2.977 1.00 0.60 H new TER 246 TEE A 20