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 4 DBB H : 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 Single : A 1 CYS N :NH3+ -110:sc= 0.0363 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.525 7.756 -0.240 1.00 3.15 N ATOM 2 CA CYS A 1 3.243 7.408 -0.890 1.00 2.26 C ATOM 3 C CYS A 1 3.370 6.113 -1.682 1.00 1.98 C ATOM 4 O CYS A 1 4.447 5.814 -2.201 1.00 2.33 O ATOM 5 CB CYS A 1 2.814 8.552 -1.803 1.00 2.34 C ATOM 6 SG CYS A 1 1.326 8.180 -2.743 1.00 1.91 S ATOM 0 H1 CYS A 1 4.437 7.632 0.789 1.00 3.15 H new ATOM 0 H2 CYS A 1 5.277 7.135 -0.601 1.00 3.15 H new ATOM 0 H3 CYS A 1 4.763 8.746 -0.450 1.00 3.15 H new ATOM 0 HA CYS A 1 2.486 7.255 -0.121 1.00 2.26 H new ATOM 0 HB2 CYS A 1 2.644 9.445 -1.202 1.00 2.34 H new ATOM 0 HB3 CYS A 1 3.625 8.782 -2.493 1.00 2.34 H new HETATM 13 N DBB A 2 2.292 5.325 -1.782 1.00 1.75 N HETATM 14 CA DBB A 2 0.981 5.647 -1.195 1.00 1.40 C HETATM 15 C DBB A 2 0.971 5.500 0.329 1.00 1.07 C HETATM 16 O DBB A 2 1.996 5.673 0.995 1.00 1.04 O HETATM 17 CB DBB A 2 0.501 7.064 -1.590 1.00 1.37 C HETATM 18 CG DBB A 2 -0.394 6.998 -2.816 1.00 2.04 C HETATM 0 HG3 DBB A 2 0.161 6.567 -3.649 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -1.263 6.377 -2.599 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -0.723 8.003 -3.081 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -0.042 7.516 -0.760 1.00 1.37 H new HETATM 0 HA DBB A 2 0.285 4.918 -1.609 1.00 1.40 H new ATOM 25 N PHE A 3 -0.174 5.108 0.867 1.00 0.92 N ATOM 26 CA PHE A 3 -0.287 4.830 2.286 1.00 0.68 C ATOM 27 C PHE A 3 0.431 3.525 2.608 1.00 0.63 C ATOM 28 O PHE A 3 0.039 2.454 2.140 1.00 0.81 O ATOM 29 CB PHE A 3 -1.756 4.764 2.719 1.00 0.75 C ATOM 30 CG PHE A 3 -1.938 4.632 4.206 1.00 0.72 C ATOM 31 CD1 PHE A 3 -1.128 5.335 5.084 1.00 0.68 C ATOM 32 CD2 PHE A 3 -2.914 3.798 4.726 1.00 0.92 C ATOM 33 CE1 PHE A 3 -1.290 5.211 6.451 1.00 0.82 C ATOM 34 CE2 PHE A 3 -3.082 3.670 6.090 1.00 1.03 C ATOM 35 CZ PHE A 3 -2.268 4.373 6.954 1.00 0.98 C ATOM 0 H PHE A 3 -1.037 4.976 0.340 1.00 0.92 H new ATOM 0 HA PHE A 3 0.182 5.642 2.842 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.268 5.663 2.377 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.234 3.918 2.226 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.361 5.988 4.695 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -3.552 3.241 4.056 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.655 5.767 7.124 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -3.851 3.020 6.481 1.00 1.03 H new ATOM 0 HZ PHE A 3 -2.394 4.269 8.022 1.00 0.98 H new HETATM 45 N DBB A 4 1.543 3.640 3.313 1.00 0.58 N HETATM 46 CA DBB A 4 2.387 2.497 3.610 1.00 0.66 C HETATM 47 C DBB A 4 3.829 2.802 3.199 1.00 0.86 C HETATM 48 O DBB A 4 4.334 2.257 2.213 1.00 1.45 O HETATM 49 CB DBB A 4 2.322 2.111 5.111 1.00 0.60 C HETATM 50 CG DBB A 4 0.881 1.933 5.568 1.00 1.01 C HETATM 0 HG3 DBB A 4 0.336 2.866 5.424 1.00 1.01 H new HETATM 0 HG2 DBB A 4 0.409 1.143 4.984 1.00 1.01 H new HETATM 0 HB2 DBB A 4 2.804 2.884 5.710 1.00 0.60 H new HETATM 0 HA DBB A 4 2.019 1.645 3.039 1.00 0.66 H new ATOM 57 N LEU A 5 4.428 3.786 3.864 1.00 0.75 N ATOM 58 CA LEU A 5 5.744 4.303 3.479 1.00 0.89 C ATOM 59 C LEU A 5 6.938 3.338 3.706 1.00 0.83 C ATOM 60 O LEU A 5 7.945 3.479 3.015 1.00 1.18 O ATOM 61 CB LEU A 5 6.004 5.651 4.171 1.00 1.24 C ATOM 62 CG LEU A 5 5.858 5.672 5.697 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.175 5.330 6.379 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.359 7.032 6.157 1.00 1.76 C ATOM 0 H LEU A 5 4.022 4.246 4.679 1.00 0.75 H new ATOM 0 HA LEU A 5 5.693 4.426 2.397 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.014 5.975 3.920 1.00 1.24 H new ATOM 0 HB3 LEU A 5 5.319 6.388 3.752 1.00 1.24 H new ATOM 0 HG LEU A 5 5.128 4.914 5.980 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.041 5.353 7.461 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.495 4.334 6.074 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.933 6.058 6.092 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.259 7.035 7.242 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.070 7.801 5.856 1.00 1.76 H new ATOM 0 HD23 LEU A 5 4.389 7.236 5.703 1.00 1.76 H new ATOM 76 N PRO A 6 6.914 2.393 4.684 1.00 0.96 N ATOM 77 CA PRO A 6 8.061 1.528 4.950 1.00 1.54 C ATOM 78 C PRO A 6 8.100 0.317 4.025 1.00 2.01 C ATOM 79 O PRO A 6 7.084 -0.058 3.430 1.00 1.95 O ATOM 80 CB PRO A 6 7.866 1.090 6.413 1.00 2.00 C ATOM 81 CG PRO A 6 6.616 1.765 6.878 1.00 1.83 C ATOM 82 CD PRO A 6 5.847 2.104 5.640 1.00 1.07 C ATOM 0 HA PRO A 6 9.004 2.046 4.778 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.776 0.006 6.488 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.719 1.382 7.025 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.038 1.110 7.530 1.00 1.83 H new ATOM 0 HG3 PRO A 6 6.847 2.662 7.452 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.219 1.276 5.311 1.00 1.07 H new ATOM 0 HD3 PRO A 6 5.191 2.962 5.790 1.00 1.07 H new ATOM 90 N GLY A 7 9.283 -0.262 3.874 1.00 2.70 N ATOM 91 CA GLY A 7 9.450 -1.391 2.985 1.00 3.34 C ATOM 92 C GLY A 7 9.700 -2.685 3.730 1.00 4.03 C ATOM 93 O GLY A 7 10.811 -3.218 3.716 1.00 4.79 O ATOM 0 H GLY A 7 10.133 0.033 4.354 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.558 -1.498 2.367 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.284 -1.197 2.310 1.00 3.34 H new ATOM 97 N GLY A 8 8.654 -3.211 4.346 1.00 4.04 N ATOM 98 CA GLY A 8 8.757 -4.471 5.048 1.00 4.78 C ATOM 99 C GLY A 8 7.948 -5.547 4.365 1.00 4.38 C ATOM 100 O GLY A 8 6.720 -5.562 4.465 1.00 4.63 O ATOM 0 H GLY A 8 7.728 -2.783 4.372 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.802 -4.776 5.100 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.410 -4.348 6.074 1.00 4.78 H new ATOM 104 N GLY A 9 8.611 -6.316 3.515 1.00 3.95 N ATOM 105 CA GLY A 9 7.906 -7.251 2.664 1.00 3.48 C ATOM 106 C GLY A 9 7.317 -6.544 1.465 1.00 2.20 C ATOM 107 O GLY A 9 6.173 -6.789 1.077 1.00 2.33 O ATOM 0 H GLY A 9 9.624 -6.309 3.399 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.588 -8.034 2.332 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.113 -7.739 3.230 1.00 3.48 H new ATOM 111 N GLY A 10 8.059 -5.568 0.968 1.00 1.34 N ATOM 112 CA GLY A 10 7.582 -4.735 -0.110 1.00 0.67 C ATOM 113 C GLY A 10 7.255 -3.343 0.382 1.00 0.58 C ATOM 114 O GLY A 10 8.143 -2.509 0.544 1.00 0.84 O ATOM 0 H GLY A 10 8.996 -5.337 1.299 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.339 -4.679 -0.893 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.695 -5.184 -0.556 1.00 0.67 H new ATOM 118 N VAL A 11 5.997 -3.144 0.737 1.00 0.40 N ATOM 119 CA VAL A 11 5.532 -1.898 1.336 1.00 0.36 C ATOM 120 C VAL A 11 4.426 -2.172 2.313 1.00 0.46 C ATOM 121 O VAL A 11 3.651 -3.118 2.165 1.00 1.11 O ATOM 122 CB VAL A 11 5.004 -0.880 0.295 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.145 -0.263 -0.499 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.999 -1.539 -0.642 1.00 0.55 C ATOM 0 H VAL A 11 5.264 -3.843 0.619 1.00 0.40 H new ATOM 0 HA VAL A 11 6.401 -1.464 1.830 1.00 0.36 H new ATOM 0 HB VAL A 11 4.500 -0.081 0.838 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.743 0.447 -1.222 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.823 0.254 0.180 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.688 -1.048 -1.025 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.641 -0.806 -1.365 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.479 -2.364 -1.169 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.157 -1.919 -0.063 1.00 0.55 H new ATOM 134 N CYS A 12 4.310 -1.273 3.247 1.00 0.33 N ATOM 135 CA CYS A 12 3.205 -1.257 4.159 1.00 0.28 C ATOM 136 C CYS A 12 1.946 -0.816 3.420 1.00 0.27 C ATOM 137 O CYS A 12 2.032 -0.105 2.416 1.00 0.54 O ATOM 138 CB CYS A 12 3.571 -0.327 5.310 1.00 0.38 C ATOM 139 SG CYS A 12 2.192 0.567 6.046 1.00 0.40 S ATOM 0 H CYS A 12 4.986 -0.524 3.398 1.00 0.33 H new ATOM 0 HA CYS A 12 2.998 -2.246 4.567 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.059 -0.914 6.088 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.302 0.397 4.951 1.00 0.38 H new HETATM 144 N DBB A 13 0.798 -1.336 3.826 1.00 0.29 N HETATM 145 CA DBB A 13 -0.443 -1.056 3.117 1.00 0.29 C HETATM 146 C DBB A 13 -0.432 -1.717 1.752 1.00 0.29 C HETATM 147 O DBB A 13 -0.985 -1.183 0.793 1.00 0.29 O HETATM 148 CB DBB A 13 -1.690 -1.546 3.887 1.00 0.30 C HETATM 149 CG DBB A 13 -1.503 -1.390 5.388 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.642 -1.976 5.710 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.396 -1.743 5.904 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.881 -2.592 3.648 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.503 0.028 3.019 1.00 0.29 H new ATOM 156 N LEU A 14 0.191 -2.879 1.671 1.00 0.32 N ATOM 157 CA LEU A 14 0.286 -3.608 0.433 1.00 0.35 C ATOM 158 C LEU A 14 -1.050 -4.260 0.077 1.00 0.30 C ATOM 159 O LEU A 14 -1.286 -5.434 0.368 1.00 0.38 O ATOM 160 CB LEU A 14 1.387 -4.659 0.547 1.00 0.45 C ATOM 161 CG LEU A 14 1.477 -5.621 -0.622 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.834 -4.880 -1.905 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.485 -6.718 -0.334 1.00 0.63 C ATOM 0 H LEU A 14 0.642 -3.337 2.463 1.00 0.32 H new ATOM 0 HA LEU A 14 0.536 -2.913 -0.368 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.345 -4.150 0.654 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.227 -5.233 1.460 1.00 0.45 H new ATOM 0 HG LEU A 14 0.500 -6.084 -0.760 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.893 -5.589 -2.730 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.067 -4.136 -2.121 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.797 -4.384 -1.783 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.535 -7.398 -1.184 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.466 -6.275 -0.165 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.178 -7.270 0.554 1.00 0.63 H new HETATM 175 N DBB A 15 -1.928 -3.484 -0.536 1.00 0.24 N HETATM 176 CA DBB A 15 -3.219 -3.997 -0.965 1.00 0.31 C HETATM 177 C DBB A 15 -4.367 -3.178 -0.387 1.00 0.21 C HETATM 178 O DBB A 15 -4.198 -1.999 -0.071 1.00 0.20 O HETATM 179 CB DBB A 15 -3.352 -4.011 -2.509 1.00 0.52 C HETATM 180 CG DBB A 15 -2.051 -3.576 -3.173 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.800 -2.565 -2.853 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -1.250 -4.257 -2.885 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.171 -3.595 -4.256 1.00 1.08 H new HETATM 0 HB3 DBB A 15 -3.619 -5.013 -2.846 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.276 -5.019 -0.591 1.00 0.31 H new HETATM 187 N DHA A 16 -5.544 -3.799 -0.327 1.00 0.22 N HETATM 188 CA DHA A 16 -6.678 -3.121 0.054 1.00 0.26 C HETATM 189 CB DHA A 16 -7.740 -3.131 -0.764 1.00 0.40 C HETATM 190 C DHA A 16 -6.763 -2.415 1.278 1.00 0.25 C HETATM 191 O DHA A 16 -7.529 -1.455 1.395 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.650 -2.600 -0.483 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.694 -3.670 -1.710 1.00 0.40 H new ATOM 195 N GLU A 17 -5.999 -2.845 2.266 1.00 0.25 N ATOM 196 CA GLU A 17 -6.016 -2.208 3.572 1.00 0.31 C ATOM 197 C GLU A 17 -5.514 -0.769 3.488 1.00 0.28 C ATOM 198 O GLU A 17 -5.995 0.107 4.207 1.00 0.36 O ATOM 199 CB GLU A 17 -5.170 -3.006 4.567 1.00 0.38 C ATOM 200 CG GLU A 17 -5.200 -2.454 5.983 1.00 0.49 C ATOM 201 CD GLU A 17 -6.571 -2.548 6.625 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.515 -1.883 6.145 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.706 -3.284 7.621 1.00 1.79 O ATOM 0 H GLU A 17 -5.357 -3.634 2.189 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.048 -2.188 3.923 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.521 -4.038 4.582 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.138 -3.026 4.217 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.480 -2.998 6.595 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.882 -1.411 5.968 1.00 0.49 H new ATOM 210 N CYS A 18 -4.561 -0.513 2.600 1.00 0.21 N ATOM 211 CA CYS A 18 -4.025 0.832 2.467 1.00 0.22 C ATOM 212 C CYS A 18 -3.918 1.277 1.010 1.00 0.24 C ATOM 213 O CYS A 18 -4.710 2.098 0.547 1.00 0.30 O ATOM 214 CB CYS A 18 -2.639 0.936 3.092 1.00 0.23 C ATOM 215 SG CYS A 18 -2.392 -0.041 4.592 1.00 0.27 S ATOM 0 H CYS A 18 -4.151 -1.205 1.973 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.728 1.483 2.988 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.901 0.627 2.352 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.440 1.983 3.323 1.00 0.23 H new ATOM 220 N ILE A 19 -2.789 0.920 0.391 1.00 0.26 N ATOM 221 CA ILE A 19 -2.399 1.483 -0.893 1.00 0.34 C ATOM 222 C ILE A 19 -3.400 1.124 -2.004 1.00 0.40 C ATOM 223 O ILE A 19 -3.611 1.894 -2.946 1.00 0.56 O ATOM 224 CB ILE A 19 -0.952 1.044 -1.273 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.160 2.214 -1.871 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.941 -0.151 -2.221 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.625 2.635 -3.241 1.00 1.88 C ATOM 0 H ILE A 19 -2.129 0.239 0.766 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.410 2.568 -0.792 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.465 0.730 -0.350 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.230 3.068 -1.197 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.893 1.936 -1.926 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.089 -0.419 -2.456 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.437 -0.997 -1.745 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.467 0.108 -3.140 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.015 3.467 -3.593 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.529 1.797 -3.931 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.668 2.946 -3.191 1.00 1.88 H new HETATM 239 N TEE A 20 -4.036 -0.033 -1.872 1.00 0.49 N HETATM 240 CB TEE A 20 -4.819 -1.697 -3.421 1.00 0.68 C HETATM 241 CA TEE A 20 -4.943 -0.427 -2.820 1.00 0.60 C HETATM 242 SG TEE A 20 -4.749 -3.498 -3.533 1.00 0.89 S HETATM 0 HN1 TEE A 20 -3.275 -0.657 -1.604 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -4.678 -1.419 -4.465 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.757 0.238 -3.109 1.00 0.60 H new TER 246 TEE A 20