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 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 HG1 : A 4 DBB CG : A 12 CYS SG :(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+ 134:sc= 0.0349 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.490 7.793 -0.295 1.00 3.15 N ATOM 2 CA CYS A 1 3.188 7.556 -0.954 1.00 2.26 C ATOM 3 C CYS A 1 3.239 6.310 -1.829 1.00 1.98 C ATOM 4 O CYS A 1 4.294 5.984 -2.376 1.00 2.33 O ATOM 5 CB CYS A 1 2.809 8.777 -1.788 1.00 2.34 C ATOM 6 SG CYS A 1 1.236 8.579 -2.635 1.00 1.91 S ATOM 0 H1 CYS A 1 4.747 8.797 -0.386 1.00 3.15 H new ATOM 0 H2 CYS A 1 4.420 7.543 0.712 1.00 3.15 H new ATOM 0 H3 CYS A 1 5.220 7.206 -0.747 1.00 3.15 H new ATOM 0 HA CYS A 1 2.431 7.394 -0.187 1.00 2.26 H new ATOM 0 HB2 CYS A 1 2.761 9.653 -1.141 1.00 2.34 H new ATOM 0 HB3 CYS A 1 3.591 8.967 -2.523 1.00 2.34 H new HETATM 13 N DBB A 2 2.127 5.578 -1.935 1.00 1.75 N HETATM 14 CA DBB A 2 0.853 5.920 -1.284 1.00 1.40 C HETATM 15 C DBB A 2 0.877 5.636 0.219 1.00 1.07 C HETATM 16 O DBB A 2 1.921 5.717 0.868 1.00 1.04 O HETATM 17 CB DBB A 2 0.446 7.393 -1.528 1.00 1.37 C HETATM 18 CG DBB A 2 -0.435 7.497 -2.758 1.00 2.04 C HETATM 0 HG3 DBB A 2 0.109 7.129 -3.628 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -1.334 6.898 -2.613 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -0.714 8.538 -2.918 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -0.085 7.780 -0.658 1.00 1.37 H new HETATM 0 HA DBB A 2 0.105 5.275 -1.746 1.00 1.40 H new ATOM 25 N PHE A 3 -0.278 5.261 0.753 1.00 0.92 N ATOM 26 CA PHE A 3 -0.396 4.925 2.166 1.00 0.68 C ATOM 27 C PHE A 3 0.314 3.603 2.464 1.00 0.63 C ATOM 28 O PHE A 3 -0.185 2.524 2.139 1.00 0.81 O ATOM 29 CB PHE A 3 -1.872 4.853 2.573 1.00 0.75 C ATOM 30 CG PHE A 3 -2.088 4.679 4.049 1.00 0.72 C ATOM 31 CD1 PHE A 3 -1.278 5.330 4.968 1.00 0.68 C ATOM 32 CD2 PHE A 3 -3.098 3.859 4.520 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.479 5.168 6.325 1.00 0.82 C ATOM 34 CE2 PHE A 3 -3.303 3.692 5.875 1.00 1.03 C ATOM 35 CZ PHE A 3 -2.490 4.344 6.779 1.00 0.98 C ATOM 0 H PHE A 3 -1.149 5.182 0.227 1.00 0.92 H new ATOM 0 HA PHE A 3 0.085 5.708 2.752 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.374 5.764 2.247 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.344 4.024 2.046 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.482 5.970 4.619 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -3.735 3.342 3.818 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.846 5.685 7.031 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -4.099 3.052 6.227 1.00 1.03 H new ATOM 0 HZ PHE A 3 -2.644 4.210 7.840 1.00 0.98 H new HETATM 45 N DBB A 4 1.511 3.705 3.023 1.00 0.58 N HETATM 46 CA DBB A 4 2.332 2.536 3.310 1.00 0.66 C HETATM 47 C DBB A 4 3.752 2.749 2.777 1.00 0.86 C HETATM 48 O DBB A 4 3.960 2.741 1.563 1.00 1.45 O HETATM 49 CB DBB A 4 2.357 2.216 4.828 1.00 0.60 C HETATM 50 CG DBB A 4 0.947 2.127 5.397 1.00 1.01 C HETATM 0 HG3 DBB A 4 0.435 3.078 5.251 1.00 1.01 H new HETATM 0 HG2 DBB A 4 0.397 1.337 4.885 1.00 1.01 H new HETATM 0 HB2 DBB A 4 2.917 2.988 5.356 1.00 0.60 H new HETATM 0 HA DBB A 4 1.889 1.678 2.804 1.00 0.66 H new HETATM 0 H DBB A 4 1.914 4.503 2.532 1.00 0.58 H new ATOM 57 N LEU A 5 4.687 3.114 3.649 1.00 0.75 N ATOM 58 CA LEU A 5 6.013 3.534 3.192 1.00 0.89 C ATOM 59 C LEU A 5 7.139 2.504 3.427 1.00 0.83 C ATOM 60 O LEU A 5 8.044 2.416 2.598 1.00 1.18 O ATOM 61 CB LEU A 5 6.406 4.865 3.845 1.00 1.24 C ATOM 62 CG LEU A 5 5.601 6.090 3.396 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.248 6.141 4.086 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.380 7.365 3.665 1.00 1.76 C ATOM 0 H LEU A 5 4.558 3.129 4.661 1.00 0.75 H new ATOM 0 HA LEU A 5 5.916 3.639 2.111 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.304 4.762 4.925 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.460 5.051 3.641 1.00 1.24 H new ATOM 0 HG LEU A 5 5.429 6.004 2.323 1.00 1.68 H new ATOM 0 HD11 LEU A 5 3.700 7.020 3.748 1.00 2.45 H new ATOM 0 HD12 LEU A 5 3.681 5.243 3.841 1.00 2.45 H new ATOM 0 HD13 LEU A 5 4.392 6.196 5.165 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.794 8.225 3.340 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.585 7.448 4.732 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.321 7.339 3.116 1.00 1.76 H new ATOM 76 N PRO A 6 7.185 1.782 4.574 1.00 0.96 N ATOM 77 CA PRO A 6 8.313 0.889 4.885 1.00 1.54 C ATOM 78 C PRO A 6 8.387 -0.314 3.956 1.00 2.01 C ATOM 79 O PRO A 6 7.379 -0.738 3.395 1.00 1.95 O ATOM 80 CB PRO A 6 8.059 0.439 6.325 1.00 2.00 C ATOM 81 CG PRO A 6 6.616 0.692 6.566 1.00 1.83 C ATOM 82 CD PRO A 6 6.237 1.852 5.691 1.00 1.07 C ATOM 0 HA PRO A 6 9.265 1.404 4.756 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.301 -0.616 6.456 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.679 0.997 7.027 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.021 -0.189 6.323 1.00 1.83 H new ATOM 0 HG3 PRO A 6 6.432 0.921 7.616 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.207 1.770 5.345 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.320 2.798 6.226 1.00 1.07 H new ATOM 90 N GLY A 7 9.594 -0.832 3.775 1.00 2.70 N ATOM 91 CA GLY A 7 9.794 -1.947 2.877 1.00 3.34 C ATOM 92 C GLY A 7 10.344 -3.171 3.574 1.00 4.03 C ATOM 93 O GLY A 7 11.552 -3.405 3.568 1.00 4.79 O ATOM 0 H GLY A 7 10.440 -0.497 4.237 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.846 -2.200 2.403 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.478 -1.649 2.082 1.00 3.34 H new ATOM 97 N GLY A 8 9.453 -3.989 4.110 1.00 4.04 N ATOM 98 CA GLY A 8 9.867 -5.237 4.718 1.00 4.78 C ATOM 99 C GLY A 8 9.341 -6.419 3.937 1.00 4.38 C ATOM 100 O GLY A 8 10.090 -7.326 3.575 1.00 4.63 O ATOM 0 H GLY A 8 8.449 -3.812 4.135 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.955 -5.281 4.763 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.504 -5.284 5.745 1.00 4.78 H new ATOM 104 N GLY A 9 8.083 -6.319 3.543 1.00 3.95 N ATOM 105 CA GLY A 9 7.490 -7.293 2.654 1.00 3.48 C ATOM 106 C GLY A 9 7.037 -6.619 1.383 1.00 2.20 C ATOM 107 O GLY A 9 5.927 -6.850 0.900 1.00 2.33 O ATOM 0 H GLY A 9 7.454 -5.569 3.828 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.213 -8.075 2.423 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.643 -7.775 3.142 1.00 3.48 H new ATOM 111 N GLY A 10 7.836 -5.648 0.953 1.00 1.34 N ATOM 112 CA GLY A 10 7.460 -4.796 -0.150 1.00 0.67 C ATOM 113 C GLY A 10 7.221 -3.383 0.330 1.00 0.58 C ATOM 114 O GLY A 10 8.159 -2.598 0.463 1.00 0.84 O ATOM 0 H GLY A 10 8.748 -5.438 1.358 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.245 -4.802 -0.906 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.558 -5.183 -0.625 1.00 0.67 H new ATOM 118 N VAL A 11 5.986 -3.115 0.720 1.00 0.40 N ATOM 119 CA VAL A 11 5.605 -1.856 1.347 1.00 0.36 C ATOM 120 C VAL A 11 4.438 -2.070 2.265 1.00 0.46 C ATOM 121 O VAL A 11 3.570 -2.910 2.018 1.00 1.11 O ATOM 122 CB VAL A 11 5.219 -0.758 0.329 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.449 -0.003 -0.148 1.00 0.61 C ATOM 124 CG2 VAL A 11 4.469 -1.360 -0.850 1.00 0.55 C ATOM 0 H VAL A 11 5.211 -3.769 0.610 1.00 0.40 H new ATOM 0 HA VAL A 11 6.484 -1.516 1.894 1.00 0.36 H new ATOM 0 HB VAL A 11 4.560 -0.049 0.830 1.00 0.43 H new ATOM 0 HG11 VAL A 11 6.151 0.764 -0.863 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.941 0.467 0.704 1.00 0.61 H new ATOM 0 HG13 VAL A 11 7.139 -0.697 -0.627 1.00 0.61 H new ATOM 0 HG21 VAL A 11 4.206 -0.571 -1.555 1.00 0.55 H new ATOM 0 HG22 VAL A 11 5.102 -2.095 -1.347 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.561 -1.846 -0.494 1.00 0.55 H new ATOM 134 N CYS A 12 4.399 -1.250 3.277 1.00 0.33 N ATOM 135 CA CYS A 12 3.286 -1.190 4.180 1.00 0.28 C ATOM 136 C CYS A 12 2.009 -0.827 3.427 1.00 0.27 C ATOM 137 O CYS A 12 2.060 -0.150 2.396 1.00 0.54 O ATOM 138 CB CYS A 12 3.635 -0.173 5.259 1.00 0.38 C ATOM 139 SG CYS A 12 2.250 0.774 5.913 1.00 0.40 S ATOM 0 H CYS A 12 5.149 -0.596 3.500 1.00 0.33 H new ATOM 0 HA CYS A 12 3.097 -2.158 4.645 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.116 -0.697 6.085 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.369 0.523 4.853 1.00 0.38 H new HETATM 144 N DBB A 13 0.880 -1.352 3.880 1.00 0.29 N HETATM 145 CA DBB A 13 -0.385 -1.120 3.202 1.00 0.29 C HETATM 146 C DBB A 13 -0.406 -1.806 1.845 1.00 0.29 C HETATM 147 O DBB A 13 -0.922 -1.256 0.872 1.00 0.29 O HETATM 148 CB DBB A 13 -1.587 -1.621 4.032 1.00 0.30 C HETATM 149 CG DBB A 13 -1.390 -1.304 5.509 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.485 -1.794 5.869 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.248 -1.665 6.076 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.705 -2.696 3.898 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.475 -0.041 3.073 1.00 0.29 H new ATOM 156 N LEU A 14 0.166 -2.996 1.783 1.00 0.32 N ATOM 157 CA LEU A 14 0.247 -3.744 0.550 1.00 0.35 C ATOM 158 C LEU A 14 -1.114 -4.333 0.173 1.00 0.30 C ATOM 159 O LEU A 14 -1.411 -5.494 0.453 1.00 0.38 O ATOM 160 CB LEU A 14 1.304 -4.841 0.702 1.00 0.45 C ATOM 161 CG LEU A 14 1.318 -5.902 -0.390 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.617 -5.288 -1.748 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.324 -6.994 -0.062 1.00 0.63 C ATOM 0 H LEU A 14 0.585 -3.466 2.586 1.00 0.32 H new ATOM 0 HA LEU A 14 0.539 -3.075 -0.260 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.287 -4.370 0.738 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.152 -5.336 1.661 1.00 0.45 H new ATOM 0 HG LEU A 14 0.325 -6.349 -0.436 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.620 -6.069 -2.508 1.00 0.51 H new ATOM 0 HD12 LEU A 14 0.852 -4.550 -1.990 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.593 -4.804 -1.721 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.319 -7.743 -0.854 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.320 -6.559 0.020 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.055 -7.464 0.884 1.00 0.63 H new HETATM 175 N DBB A 15 -1.936 -3.526 -0.482 1.00 0.24 N HETATM 176 CA DBB A 15 -3.234 -3.985 -0.953 1.00 0.31 C HETATM 177 C DBB A 15 -4.360 -3.105 -0.430 1.00 0.21 C HETATM 178 O DBB A 15 -4.114 -2.002 0.070 1.00 0.20 O HETATM 179 CB DBB A 15 -3.284 -4.031 -2.499 1.00 0.52 C HETATM 180 CG DBB A 15 -2.651 -5.330 -2.969 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.616 -5.373 -2.631 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -3.203 -6.174 -2.556 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.680 -5.376 -4.058 1.00 1.08 H new HETATM 0 HB3 DBB A 15 -4.315 -3.966 -2.846 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.374 -4.994 -0.566 1.00 0.31 H new HETATM 187 N DHA A 16 -5.587 -3.603 -0.554 1.00 0.22 N HETATM 188 CA DHA A 16 -6.684 -2.867 -0.175 1.00 0.26 C HETATM 189 CB DHA A 16 -7.669 -2.672 -1.058 1.00 0.40 C HETATM 190 C DHA A 16 -6.797 -2.308 1.121 1.00 0.25 C HETATM 191 O DHA A 16 -7.536 -1.341 1.324 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.547 -2.091 -0.776 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.594 -3.094 -2.060 1.00 0.40 H new ATOM 195 N GLU A 17 -6.062 -2.869 2.075 1.00 0.25 N ATOM 196 CA GLU A 17 -6.076 -2.374 3.442 1.00 0.31 C ATOM 197 C GLU A 17 -5.549 -0.941 3.508 1.00 0.28 C ATOM 198 O GLU A 17 -6.007 -0.136 4.322 1.00 0.36 O ATOM 199 CB GLU A 17 -5.241 -3.286 4.349 1.00 0.38 C ATOM 200 CG GLU A 17 -5.323 -2.928 5.824 1.00 0.49 C ATOM 201 CD GLU A 17 -4.471 -3.832 6.688 1.00 1.43 C ATOM 202 OE1 GLU A 17 -4.697 -5.060 6.669 1.00 1.79 O ATOM 203 OE2 GLU A 17 -3.572 -3.319 7.391 1.00 2.36 O ATOM 0 H GLU A 17 -5.448 -3.669 1.924 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.108 -2.377 3.793 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.572 -4.316 4.216 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.199 -3.242 4.032 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -5.006 -1.894 5.962 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -6.361 -2.989 6.152 1.00 0.49 H new ATOM 210 N CYS A 18 -4.607 -0.611 2.632 1.00 0.21 N ATOM 211 CA CYS A 18 -4.061 0.736 2.602 1.00 0.22 C ATOM 212 C CYS A 18 -3.915 1.258 1.179 1.00 0.24 C ATOM 213 O CYS A 18 -4.724 2.062 0.717 1.00 0.30 O ATOM 214 CB CYS A 18 -2.688 0.791 3.254 1.00 0.23 C ATOM 215 SG CYS A 18 -2.484 -0.219 4.730 1.00 0.27 S ATOM 0 H CYS A 18 -4.211 -1.250 1.942 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.768 1.357 3.152 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.944 0.482 2.519 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.470 1.827 3.512 1.00 0.23 H new ATOM 220 N ILE A 19 -2.765 0.952 0.577 1.00 0.26 N ATOM 221 CA ILE A 19 -2.370 1.555 -0.683 1.00 0.34 C ATOM 222 C ILE A 19 -3.321 1.143 -1.815 1.00 0.40 C ATOM 223 O ILE A 19 -3.541 1.894 -2.768 1.00 0.56 O ATOM 224 CB ILE A 19 -0.896 1.197 -1.033 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.130 2.438 -1.501 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.803 0.085 -2.076 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.677 3.044 -2.762 1.00 1.88 C ATOM 0 H ILE A 19 -2.091 0.284 0.950 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.435 2.637 -0.571 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.434 0.823 -0.119 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.151 3.187 -0.709 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.915 2.171 -1.660 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.245 -0.129 -2.287 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.287 -0.814 -1.694 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.300 0.403 -2.992 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.085 3.918 -3.032 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.631 2.311 -3.568 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.713 3.343 -2.602 1.00 1.88 H new HETATM 239 N TEE A 20 -3.900 -0.042 -1.683 1.00 0.49 N HETATM 240 CB TEE A 20 -4.310 -1.521 -3.516 1.00 0.68 C HETATM 241 CA TEE A 20 -4.747 -0.499 -2.651 1.00 0.60 C HETATM 242 SG TEE A 20 -3.051 -2.786 -3.789 1.00 0.89 S HETATM 0 HB2 TEE A 20 -5.009 -1.566 -4.352 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.748 -0.079 -2.753 1.00 0.60 H new TER 246 TEE A 20