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 HB3 : A 2 DBB CB : 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 4 DBB HB3 : A 4 DBB CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DBB HB2 : 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 HB3 : A 15 DBB CB : A 20 TEE SG :(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+ -139:sc= 0.0698 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.940 3.729 -5.209 1.00 3.15 N ATOM 2 CA CYS A 1 -1.442 4.667 -4.184 1.00 2.26 C ATOM 3 C CYS A 1 -0.108 4.140 -3.619 1.00 1.98 C ATOM 4 O CYS A 1 0.637 3.491 -4.355 1.00 2.33 O ATOM 5 CB CYS A 1 -2.528 4.780 -3.113 1.00 2.34 C ATOM 6 SG CYS A 1 -2.556 6.364 -2.253 1.00 1.91 S ATOM 0 H1 CYS A 1 -2.328 4.265 -6.011 1.00 3.15 H new ATOM 0 H2 CYS A 1 -1.158 3.129 -5.540 1.00 3.15 H new ATOM 0 H3 CYS A 1 -2.686 3.131 -4.799 1.00 3.15 H new ATOM 0 HA CYS A 1 -1.242 5.658 -4.592 1.00 2.26 H new ATOM 0 HB2 CYS A 1 -3.500 4.615 -3.578 1.00 2.34 H new ATOM 0 HB3 CYS A 1 -2.385 3.985 -2.381 1.00 2.34 H new HETATM 13 N DBB A 2 0.214 4.370 -2.333 1.00 1.75 N HETATM 14 CA DBB A 2 -0.606 5.148 -1.409 1.00 1.40 C HETATM 15 C DBB A 2 0.021 5.168 -0.020 1.00 1.07 C HETATM 16 O DBB A 2 1.246 5.192 0.116 1.00 1.04 O HETATM 17 CB DBB A 2 -0.806 6.596 -1.901 1.00 1.37 C HETATM 18 CG DBB A 2 0.532 7.220 -2.253 1.00 2.04 C HETATM 0 HG3 DBB A 2 1.173 7.229 -1.371 1.00 2.04 H new HETATM 0 HG2 DBB A 2 1.008 6.638 -3.042 1.00 2.04 H new HETATM 0 HG1 DBB A 2 0.377 8.242 -2.599 1.00 2.04 H new HETATM 0 HA DBB A 2 -1.581 4.663 -1.362 1.00 1.40 H new HETATM 0 H DBB A 2 1.076 3.933 -2.006 1.00 1.75 H new ATOM 25 N PHE A 3 -0.823 5.134 1.000 1.00 0.92 N ATOM 26 CA PHE A 3 -0.366 5.117 2.383 1.00 0.68 C ATOM 27 C PHE A 3 0.350 3.807 2.696 1.00 0.63 C ATOM 28 O PHE A 3 -0.274 2.751 2.771 1.00 0.81 O ATOM 29 CB PHE A 3 -1.550 5.314 3.335 1.00 0.75 C ATOM 30 CG PHE A 3 -1.160 5.445 4.781 1.00 0.72 C ATOM 31 CD1 PHE A 3 -0.295 6.447 5.190 1.00 0.68 C ATOM 32 CD2 PHE A 3 -1.661 4.567 5.729 1.00 0.92 C ATOM 33 CE1 PHE A 3 0.066 6.569 6.518 1.00 0.82 C ATOM 34 CE2 PHE A 3 -1.302 4.683 7.059 1.00 1.03 C ATOM 35 CZ PHE A 3 -0.440 5.689 7.454 1.00 0.98 C ATOM 0 H PHE A 3 -1.837 5.117 0.895 1.00 0.92 H new ATOM 0 HA PHE A 3 0.338 5.937 2.523 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.098 6.207 3.035 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -2.232 4.470 3.229 1.00 0.75 H new ATOM 0 HD1 PHE A 3 0.101 7.140 4.463 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -2.339 3.783 5.425 1.00 0.92 H new ATOM 0 HE1 PHE A 3 0.744 7.352 6.824 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -1.694 3.989 7.788 1.00 1.03 H new ATOM 0 HZ PHE A 3 -0.163 5.786 8.493 1.00 0.98 H new HETATM 45 N DBB A 4 1.665 3.880 2.822 1.00 0.58 N HETATM 46 CA DBB A 4 2.479 2.700 3.089 1.00 0.66 C HETATM 47 C DBB A 4 3.885 2.875 2.511 1.00 0.86 C HETATM 48 O DBB A 4 4.226 2.269 1.497 1.00 1.45 O HETATM 49 CB DBB A 4 2.557 2.374 4.607 1.00 0.60 C HETATM 50 CG DBB A 4 2.253 3.594 5.466 1.00 1.01 C HETATM 0 HG3 DBB A 4 2.975 4.381 5.249 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.248 3.953 5.245 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.318 3.323 6.520 1.00 1.01 H new HETATM 0 HA DBB A 4 1.994 1.857 2.598 1.00 0.66 H new HETATM 0 H DBB A 4 2.062 4.669 2.312 1.00 0.58 H new ATOM 57 N LEU A 5 4.656 3.787 3.093 1.00 0.75 N ATOM 58 CA LEU A 5 5.979 4.129 2.570 1.00 0.89 C ATOM 59 C LEU A 5 7.071 3.060 2.829 1.00 0.83 C ATOM 60 O LEU A 5 7.963 2.908 1.995 1.00 1.18 O ATOM 61 CB LEU A 5 6.447 5.500 3.097 1.00 1.24 C ATOM 62 CG LEU A 5 6.561 5.647 4.620 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.645 6.655 4.972 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.233 6.086 5.228 1.00 1.76 C ATOM 0 H LEU A 5 4.389 4.306 3.930 1.00 0.75 H new ATOM 0 HA LEU A 5 5.849 4.172 1.489 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.421 5.719 2.660 1.00 1.24 H new ATOM 0 HB3 LEU A 5 5.756 6.260 2.732 1.00 1.24 H new ATOM 0 HG LEU A 5 6.826 4.674 5.033 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.716 6.750 6.056 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.601 6.315 4.574 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.396 7.624 4.538 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.342 6.183 6.308 1.00 1.76 H new ATOM 0 HD22 LEU A 5 4.939 7.047 4.806 1.00 1.76 H new ATOM 0 HD23 LEU A 5 4.467 5.343 5.005 1.00 1.76 H new ATOM 76 N PRO A 6 7.072 2.328 3.976 1.00 0.96 N ATOM 77 CA PRO A 6 8.121 1.350 4.276 1.00 1.54 C ATOM 78 C PRO A 6 7.911 0.048 3.520 1.00 2.01 C ATOM 79 O PRO A 6 7.050 -0.035 2.645 1.00 1.95 O ATOM 80 CB PRO A 6 7.998 1.127 5.795 1.00 2.00 C ATOM 81 CG PRO A 6 6.991 2.126 6.265 1.00 1.83 C ATOM 82 CD PRO A 6 6.121 2.399 5.080 1.00 1.07 C ATOM 0 HA PRO A 6 9.108 1.703 3.976 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.675 0.110 6.017 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.957 1.273 6.292 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.408 1.734 7.099 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.475 3.037 6.615 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.326 1.660 4.980 1.00 1.07 H new ATOM 0 HD3 PRO A 6 5.642 3.376 5.143 1.00 1.07 H new ATOM 90 N GLY A 7 8.662 -0.974 3.891 1.00 2.70 N ATOM 91 CA GLY A 7 8.541 -2.249 3.228 1.00 3.34 C ATOM 92 C GLY A 7 7.965 -3.316 4.125 1.00 4.03 C ATOM 93 O GLY A 7 6.747 -3.486 4.193 1.00 4.79 O ATOM 0 H GLY A 7 9.353 -0.942 4.640 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.907 -2.138 2.348 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.523 -2.566 2.876 1.00 3.34 H new ATOM 97 N GLY A 8 8.840 -4.036 4.812 1.00 4.04 N ATOM 98 CA GLY A 8 8.402 -5.113 5.682 1.00 4.78 C ATOM 99 C GLY A 8 7.693 -6.213 4.915 1.00 4.38 C ATOM 100 O GLY A 8 6.656 -6.718 5.347 1.00 4.63 O ATOM 0 H GLY A 8 9.850 -3.894 4.783 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.264 -5.532 6.202 1.00 4.78 H new ATOM 0 HA3 GLY A 8 7.733 -4.714 6.444 1.00 4.78 H new ATOM 104 N GLY A 9 8.199 -6.506 3.725 1.00 3.95 N ATOM 105 CA GLY A 9 7.552 -7.469 2.857 1.00 3.48 C ATOM 106 C GLY A 9 7.010 -6.811 1.605 1.00 2.20 C ATOM 107 O GLY A 9 5.905 -7.123 1.159 1.00 2.33 O ATOM 0 H GLY A 9 9.050 -6.092 3.344 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.263 -8.248 2.581 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.739 -7.956 3.395 1.00 3.48 H new ATOM 111 N GLY A 10 7.744 -5.830 1.095 1.00 1.34 N ATOM 112 CA GLY A 10 7.280 -5.074 -0.046 1.00 0.67 C ATOM 113 C GLY A 10 7.017 -3.630 0.321 1.00 0.58 C ATOM 114 O GLY A 10 7.931 -2.808 0.320 1.00 0.84 O ATOM 0 H GLY A 10 8.655 -5.546 1.455 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.024 -5.120 -0.842 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.367 -5.524 -0.436 1.00 0.67 H new ATOM 118 N VAL A 11 5.796 -3.359 0.757 1.00 0.40 N ATOM 119 CA VAL A 11 5.405 -2.041 1.252 1.00 0.36 C ATOM 120 C VAL A 11 4.333 -2.176 2.296 1.00 0.46 C ATOM 121 O VAL A 11 3.472 -3.052 2.230 1.00 1.11 O ATOM 122 CB VAL A 11 4.875 -1.100 0.137 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.022 -0.516 -0.678 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.893 -1.832 -0.769 1.00 0.55 C ATOM 0 H VAL A 11 5.043 -4.047 0.779 1.00 0.40 H new ATOM 0 HA VAL A 11 6.310 -1.598 1.668 1.00 0.36 H new ATOM 0 HB VAL A 11 4.348 -0.276 0.619 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.622 0.139 -1.452 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.680 0.055 -0.023 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.586 -1.324 -1.143 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.535 -1.152 -1.542 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.392 -2.682 -1.235 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.048 -2.187 -0.179 1.00 0.55 H new ATOM 134 N CYS A 12 4.351 -1.230 3.194 1.00 0.33 N ATOM 135 CA CYS A 12 3.313 -1.073 4.176 1.00 0.28 C ATOM 136 C CYS A 12 1.998 -0.715 3.490 1.00 0.27 C ATOM 137 O CYS A 12 2.004 -0.088 2.430 1.00 0.54 O ATOM 138 CB CYS A 12 3.785 0.001 5.150 1.00 0.38 C ATOM 139 SG CYS A 12 2.499 1.052 5.834 1.00 0.40 S ATOM 0 H CYS A 12 5.096 -0.537 3.266 1.00 0.33 H new ATOM 0 HA CYS A 12 3.124 -1.995 4.725 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.307 -0.486 5.974 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.512 0.633 4.641 1.00 0.38 H new HETATM 144 N DBB A 13 0.888 -1.212 4.023 1.00 0.29 N HETATM 145 CA DBB A 13 -0.405 -1.010 3.379 1.00 0.29 C HETATM 146 C DBB A 13 -0.450 -1.729 2.043 1.00 0.29 C HETATM 147 O DBB A 13 -0.964 -1.193 1.067 1.00 0.29 O HETATM 148 CB DBB A 13 -1.587 -1.506 4.244 1.00 0.30 C HETATM 149 CG DBB A 13 -1.368 -1.175 5.715 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.455 -1.657 6.064 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.215 -1.536 6.299 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.703 -2.583 4.124 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.512 0.066 3.240 1.00 0.29 H new ATOM 156 N LEU A 14 0.124 -2.921 1.992 1.00 0.32 N ATOM 157 CA LEU A 14 0.244 -3.653 0.754 1.00 0.35 C ATOM 158 C LEU A 14 -1.106 -4.194 0.281 1.00 0.30 C ATOM 159 O LEU A 14 -1.483 -5.329 0.577 1.00 0.38 O ATOM 160 CB LEU A 14 1.247 -4.791 0.938 1.00 0.45 C ATOM 161 CG LEU A 14 1.301 -5.789 -0.204 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.804 -5.127 -1.478 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.166 -6.983 0.164 1.00 0.63 C ATOM 0 H LEU A 14 0.515 -3.400 2.804 1.00 0.32 H new ATOM 0 HA LEU A 14 0.601 -2.971 -0.018 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.240 -4.362 1.073 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.003 -5.325 1.856 1.00 0.45 H new ATOM 0 HG LEU A 14 0.289 -6.149 -0.388 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.834 -5.862 -2.282 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.133 -4.314 -1.755 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.806 -4.731 -1.311 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.190 -7.685 -0.669 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.179 -6.645 0.383 1.00 0.63 H new ATOM 0 HD23 LEU A 14 1.750 -7.477 1.042 1.00 0.63 H new HETATM 175 N DBB A 15 -1.802 -3.381 -0.500 1.00 0.24 N HETATM 176 CA DBB A 15 -3.049 -3.789 -1.129 1.00 0.31 C HETATM 177 C DBB A 15 -4.225 -3.034 -0.540 1.00 0.21 C HETATM 178 O DBB A 15 -4.053 -1.935 -0.010 1.00 0.20 O HETATM 179 CB DBB A 15 -2.994 -3.545 -2.658 1.00 0.52 C HETATM 180 CG DBB A 15 -1.993 -4.509 -3.275 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.008 -4.339 -2.839 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -2.306 -5.534 -3.077 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -1.947 -4.346 -4.352 1.00 1.08 H new HETATM 0 HA DBB A 15 -3.182 -4.854 -0.940 1.00 0.31 H new HETATM 187 N DHA A 16 -5.417 -3.618 -0.661 1.00 0.22 N HETATM 188 CA DHA A 16 -6.550 -2.987 -0.214 1.00 0.26 C HETATM 189 CB DHA A 16 -7.580 -2.827 -1.055 1.00 0.40 C HETATM 190 C DHA A 16 -6.654 -2.506 1.112 1.00 0.25 C HETATM 191 O DHA A 16 -7.418 -1.581 1.390 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.488 -2.328 -0.716 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.510 -3.196 -2.078 1.00 0.40 H new ATOM 195 N GLU A 17 -5.857 -3.074 2.007 1.00 0.25 N ATOM 196 CA GLU A 17 -5.827 -2.626 3.386 1.00 0.31 C ATOM 197 C GLU A 17 -5.421 -1.153 3.458 1.00 0.28 C ATOM 198 O GLU A 17 -6.046 -0.363 4.165 1.00 0.36 O ATOM 199 CB GLU A 17 -4.856 -3.489 4.200 1.00 0.38 C ATOM 200 CG GLU A 17 -4.829 -3.163 5.685 1.00 0.49 C ATOM 201 CD GLU A 17 -6.181 -3.323 6.348 1.00 1.43 C ATOM 202 OE1 GLU A 17 -6.792 -4.403 6.201 1.00 1.79 O ATOM 203 OE2 GLU A 17 -6.650 -2.365 6.997 1.00 2.36 O ATOM 0 H GLU A 17 -5.224 -3.846 1.799 1.00 0.25 H new ATOM 0 HA GLU A 17 -6.826 -2.730 3.810 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.126 -4.537 4.074 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.852 -3.368 3.794 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.108 -3.812 6.181 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.482 -2.139 5.821 1.00 0.49 H new ATOM 210 N CYS A 18 -4.455 -0.759 2.632 1.00 0.21 N ATOM 211 CA CYS A 18 -4.044 0.637 2.576 1.00 0.22 C ATOM 212 C CYS A 18 -3.961 1.155 1.142 1.00 0.24 C ATOM 213 O CYS A 18 -4.804 1.948 0.719 1.00 0.30 O ATOM 214 CB CYS A 18 -2.684 0.843 3.231 1.00 0.23 C ATOM 215 SG CYS A 18 -2.431 -0.014 4.804 1.00 0.27 S ATOM 0 H CYS A 18 -3.949 -1.380 2.000 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.809 1.194 3.117 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.912 0.518 2.533 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.538 1.911 3.393 1.00 0.23 H new ATOM 220 N ILE A 19 -2.825 0.881 0.487 1.00 0.26 N ATOM 221 CA ILE A 19 -2.496 1.533 -0.772 1.00 0.34 C ATOM 222 C ILE A 19 -3.519 1.243 -1.871 1.00 0.40 C ATOM 223 O ILE A 19 -3.651 2.005 -2.824 1.00 0.56 O ATOM 224 CB ILE A 19 -1.094 1.152 -1.289 1.00 0.37 C ATOM 225 CG1 ILE A 19 -1.034 -0.316 -1.719 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.039 1.450 -0.235 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.296 -0.720 -2.318 1.00 1.88 C ATOM 0 H ILE A 19 -2.126 0.214 0.813 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.513 2.599 -0.544 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.886 1.760 -2.170 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.240 -0.947 -0.855 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.823 -0.505 -2.447 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.944 1.175 -0.617 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -0.052 2.514 0.002 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.252 0.875 0.666 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.264 -1.773 -2.599 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.496 -0.115 -3.202 1.00 1.88 H new ATOM 0 HD13 ILE A 19 1.088 -0.564 -1.585 1.00 1.88 H new HETATM 239 N TEE A 20 -4.174 0.099 -1.770 1.00 0.49 N HETATM 240 CB TEE A 20 -5.000 -1.561 -3.289 1.00 0.68 C HETATM 241 CA TEE A 20 -5.060 -0.263 -2.746 1.00 0.60 C HETATM 242 SG TEE A 20 -4.143 -3.008 -3.948 1.00 0.89 S HETATM 0 HN1 TEE A 20 -3.477 -0.569 -1.441 1.00 0.49 H new HETATM 0 HB2 TEE A 20 -6.049 -1.854 -3.339 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.807 0.447 -3.101 1.00 0.60 H new TER 246 TEE A 20