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 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 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 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 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+ -123:sc= 1.18 (180deg=-0.365) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.062 1.260 4.573 1.00 0.96 N ATOM 2 CA CYS A 1 -1.358 0.727 4.112 1.00 0.81 C ATOM 3 C CYS A 1 -2.092 1.790 3.293 1.00 0.76 C ATOM 4 O CYS A 1 -1.755 2.970 3.403 1.00 0.87 O ATOM 5 CB CYS A 1 -2.169 0.314 5.338 1.00 0.95 C ATOM 6 SG CYS A 1 -3.212 -1.114 5.039 1.00 1.15 S ATOM 0 H1 CYS A 1 0.706 0.642 4.240 1.00 0.96 H new ATOM 0 H2 CYS A 1 0.075 2.218 4.192 1.00 0.96 H new ATOM 0 H3 CYS A 1 -0.051 1.296 5.612 1.00 0.96 H new ATOM 0 HA CYS A 1 -1.211 -0.142 3.471 1.00 0.81 H new ATOM 0 HB2 CYS A 1 -1.488 0.094 6.160 1.00 0.95 H new ATOM 0 HB3 CYS A 1 -2.791 1.151 5.655 1.00 0.95 H new HETATM 13 N DBB A 2 -3.022 1.403 2.403 1.00 0.65 N HETATM 14 CA DBB A 2 -3.455 0.017 2.206 1.00 0.58 C HETATM 15 C DBB A 2 -2.340 -0.855 1.625 1.00 0.48 C HETATM 16 O DBB A 2 -1.489 -0.365 0.886 1.00 0.53 O HETATM 17 CB DBB A 2 -4.002 -0.587 3.513 1.00 0.71 C HETATM 18 CG DBB A 2 -5.499 -0.352 3.616 1.00 0.83 C HETATM 0 HG3 DBB A 2 -5.701 0.719 3.608 1.00 0.83 H new HETATM 0 HG2 DBB A 2 -6.000 -0.822 2.770 1.00 0.83 H new HETATM 0 HG1 DBB A 2 -5.872 -0.784 4.545 1.00 0.83 H new HETATM 0 HA DBB A 2 -4.264 0.037 1.476 1.00 0.58 H new ATOM 25 N PHE A 3 -2.425 -2.156 1.861 1.00 0.40 N ATOM 26 CA PHE A 3 -1.506 -3.114 1.257 1.00 0.35 C ATOM 27 C PHE A 3 -1.959 -3.445 -0.163 1.00 0.25 C ATOM 28 O PHE A 3 -2.822 -4.299 -0.365 1.00 0.28 O ATOM 29 CB PHE A 3 -1.429 -4.386 2.112 1.00 0.39 C ATOM 30 CG PHE A 3 -0.567 -5.475 1.529 1.00 0.41 C ATOM 31 CD1 PHE A 3 0.687 -5.187 1.010 1.00 0.49 C ATOM 32 CD2 PHE A 3 -1.019 -6.787 1.490 1.00 0.42 C ATOM 33 CE1 PHE A 3 1.471 -6.186 0.468 1.00 0.56 C ATOM 34 CE2 PHE A 3 -0.236 -7.789 0.950 1.00 0.49 C ATOM 35 CZ PHE A 3 1.010 -7.488 0.437 1.00 0.57 C ATOM 0 H PHE A 3 -3.126 -2.576 2.471 1.00 0.40 H new ATOM 0 HA PHE A 3 -0.511 -2.672 1.210 1.00 0.35 H new ATOM 0 HB2 PHE A 3 -1.045 -4.124 3.098 1.00 0.39 H new ATOM 0 HB3 PHE A 3 -2.437 -4.775 2.255 1.00 0.39 H new ATOM 0 HD1 PHE A 3 1.054 -4.171 1.030 1.00 0.49 H new ATOM 0 HD2 PHE A 3 -1.994 -7.027 1.887 1.00 0.42 H new ATOM 0 HE1 PHE A 3 2.446 -5.949 0.068 1.00 0.56 H new ATOM 0 HE2 PHE A 3 -0.598 -8.806 0.929 1.00 0.49 H new ATOM 0 HZ PHE A 3 1.623 -8.269 0.012 1.00 0.57 H new HETATM 45 N DBB A 4 -1.447 -2.713 -1.134 1.00 0.19 N HETATM 46 CA DBB A 4 -1.858 -2.910 -2.516 1.00 0.20 C HETATM 47 C DBB A 4 -2.751 -1.766 -2.984 1.00 0.20 C HETATM 48 O DBB A 4 -2.863 -1.497 -4.176 1.00 0.30 O HETATM 49 CB DBB A 4 -0.645 -3.034 -3.459 1.00 0.25 C HETATM 50 CG DBB A 4 -0.261 -4.494 -3.651 1.00 0.52 C HETATM 0 HG3 DBB A 4 -0.004 -4.932 -2.687 1.00 0.52 H new HETATM 0 HG2 DBB A 4 -1.101 -5.037 -4.084 1.00 0.52 H new HETATM 0 HG1 DBB A 4 0.597 -4.560 -4.320 1.00 0.52 H new HETATM 0 HB2 DBB A 4 0.200 -2.481 -3.048 1.00 0.25 H new HETATM 0 HA DBB A 4 -2.419 -3.844 -2.552 1.00 0.20 H new ATOM 57 N LEU A 5 -3.430 -1.131 -2.037 1.00 0.18 N ATOM 58 CA LEU A 5 -4.363 -0.062 -2.358 1.00 0.26 C ATOM 59 C LEU A 5 -3.945 1.255 -1.726 1.00 0.30 C ATOM 60 O LEU A 5 -4.153 1.479 -0.532 1.00 0.44 O ATOM 61 CB LEU A 5 -5.778 -0.437 -1.927 1.00 0.37 C ATOM 62 CG LEU A 5 -6.518 -1.345 -2.908 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.749 -1.948 -2.255 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.909 -0.572 -4.157 1.00 0.66 C ATOM 0 H LEU A 5 -3.351 -1.339 -1.041 1.00 0.18 H new ATOM 0 HA LEU A 5 -4.350 0.072 -3.440 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.730 -0.933 -0.958 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.357 0.476 -1.789 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.848 -2.155 -3.196 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.262 -2.591 -2.970 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.450 -2.536 -1.388 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.421 -1.150 -1.938 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.435 -1.234 -4.845 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.560 0.258 -3.882 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -6.012 -0.185 -4.641 1.00 0.66 H new ATOM 76 N PRO A 6 -3.304 2.117 -2.530 1.00 0.28 N ATOM 77 CA PRO A 6 -2.840 3.439 -2.103 1.00 0.36 C ATOM 78 C PRO A 6 -3.940 4.249 -1.426 1.00 0.54 C ATOM 79 O PRO A 6 -4.854 4.751 -2.083 1.00 0.73 O ATOM 80 CB PRO A 6 -2.419 4.117 -3.403 1.00 0.43 C ATOM 81 CG PRO A 6 -2.127 3.008 -4.351 1.00 0.54 C ATOM 82 CD PRO A 6 -2.984 1.843 -3.936 1.00 0.31 C ATOM 0 HA PRO A 6 -2.039 3.362 -1.368 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -3.211 4.761 -3.784 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.542 4.746 -3.252 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.350 3.306 -5.375 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.071 2.741 -4.320 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.886 1.775 -4.544 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.453 0.898 -4.047 1.00 0.31 H new ATOM 90 N GLY A 7 -3.876 4.309 -0.111 1.00 0.82 N ATOM 91 CA GLY A 7 -4.882 5.009 0.658 1.00 1.07 C ATOM 92 C GLY A 7 -4.639 4.883 2.144 1.00 1.36 C ATOM 93 O GLY A 7 -4.762 3.796 2.706 1.00 2.28 O ATOM 0 H GLY A 7 -3.137 3.881 0.447 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -4.886 6.062 0.378 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.867 4.611 0.416 1.00 1.07 H new ATOM 97 N GLY A 8 -4.226 5.974 2.773 1.00 1.22 N ATOM 98 CA GLY A 8 -3.944 5.941 4.193 1.00 1.57 C ATOM 99 C GLY A 8 -2.518 6.338 4.510 1.00 1.36 C ATOM 100 O GLY A 8 -2.149 6.490 5.675 1.00 1.63 O ATOM 0 H GLY A 8 -4.081 6.880 2.326 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.628 6.612 4.712 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.132 4.937 4.574 1.00 1.57 H new ATOM 104 N GLY A 9 -1.703 6.473 3.473 1.00 1.16 N ATOM 105 CA GLY A 9 -0.311 6.816 3.668 1.00 1.24 C ATOM 106 C GLY A 9 0.613 5.759 3.102 1.00 1.04 C ATOM 107 O GLY A 9 1.565 5.335 3.757 1.00 1.58 O ATOM 0 H GLY A 9 -1.982 6.351 2.500 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.103 7.774 3.192 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -0.113 6.940 4.733 1.00 1.24 H new ATOM 111 N GLY A 10 0.305 5.295 1.903 1.00 0.67 N ATOM 112 CA GLY A 10 1.110 4.262 1.291 1.00 0.57 C ATOM 113 C GLY A 10 0.668 3.935 -0.114 1.00 0.46 C ATOM 114 O GLY A 10 -0.520 3.992 -0.428 1.00 0.55 O ATOM 0 H GLY A 10 -0.486 5.614 1.344 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.152 4.581 1.275 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.062 3.360 1.902 1.00 0.57 H new ATOM 118 N VAL A 11 1.618 3.520 -0.933 1.00 0.32 N ATOM 119 CA VAL A 11 1.346 3.091 -2.295 1.00 0.23 C ATOM 120 C VAL A 11 1.558 1.584 -2.369 1.00 0.18 C ATOM 121 O VAL A 11 2.021 0.989 -1.399 1.00 0.28 O ATOM 122 CB VAL A 11 2.275 3.810 -3.304 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.709 3.759 -4.712 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.525 5.250 -2.886 1.00 0.41 C ATOM 0 H VAL A 11 2.603 3.471 -0.672 1.00 0.32 H new ATOM 0 HA VAL A 11 0.319 3.346 -2.558 1.00 0.23 H new ATOM 0 HB VAL A 11 3.228 3.280 -3.303 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.386 4.273 -5.395 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.600 2.720 -5.023 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.735 4.248 -4.730 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.180 5.731 -3.612 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.577 5.786 -2.842 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.997 5.267 -1.904 1.00 0.41 H new ATOM 134 N CYS A 12 1.112 0.949 -3.443 1.00 0.15 N ATOM 135 CA CYS A 12 1.167 -0.505 -3.545 1.00 0.15 C ATOM 136 C CYS A 12 2.601 -1.032 -3.437 1.00 0.16 C ATOM 137 O CYS A 12 3.357 -1.025 -4.409 1.00 0.23 O ATOM 138 CB CYS A 12 0.551 -0.970 -4.856 1.00 0.17 C ATOM 139 SG CYS A 12 0.332 -2.756 -4.950 1.00 0.21 S ATOM 0 H CYS A 12 0.708 1.415 -4.256 1.00 0.15 H new ATOM 0 HA CYS A 12 0.595 -0.907 -2.709 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.417 -0.485 -4.986 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.184 -0.645 -5.682 1.00 0.17 H new HETATM 144 N DBB A 13 2.959 -1.493 -2.251 1.00 0.15 N HETATM 145 CA DBB A 13 4.283 -2.042 -2.000 1.00 0.20 C HETATM 146 C DBB A 13 5.242 -0.951 -1.548 1.00 0.16 C HETATM 147 O DBB A 13 6.453 -1.165 -1.450 1.00 0.23 O HETATM 148 CB DBB A 13 4.219 -3.154 -0.944 1.00 0.30 C HETATM 149 CG DBB A 13 3.798 -4.468 -1.579 1.00 0.59 C HETATM 0 HG3 DBB A 13 2.813 -4.354 -2.032 1.00 0.59 H new HETATM 0 HG2 DBB A 13 4.520 -4.750 -2.345 1.00 0.59 H new HETATM 0 HG1 DBB A 13 3.758 -5.245 -0.815 1.00 0.59 H new HETATM 0 HA DBB A 13 4.652 -2.467 -2.933 1.00 0.20 H new ATOM 156 N LEU A 14 4.697 0.239 -1.344 1.00 0.14 N ATOM 157 CA LEU A 14 5.489 1.402 -0.987 1.00 0.13 C ATOM 158 C LEU A 14 4.957 2.030 0.294 1.00 0.15 C ATOM 159 O LEU A 14 4.027 2.836 0.252 1.00 0.18 O ATOM 160 CB LEU A 14 5.446 2.437 -2.117 1.00 0.14 C ATOM 161 CG LEU A 14 5.719 1.901 -3.528 1.00 0.12 C ATOM 162 CD1 LEU A 14 5.568 3.013 -4.554 1.00 0.14 C ATOM 163 CD2 LEU A 14 7.112 1.299 -3.611 1.00 0.16 C ATOM 0 H LEU A 14 3.697 0.423 -1.421 1.00 0.14 H new ATOM 0 HA LEU A 14 6.519 1.082 -0.829 1.00 0.13 H new ATOM 0 HB2 LEU A 14 4.464 2.910 -2.113 1.00 0.14 H new ATOM 0 HB3 LEU A 14 6.176 3.216 -1.898 1.00 0.14 H new ATOM 0 HG LEU A 14 4.990 1.120 -3.745 1.00 0.12 H new ATOM 0 HD11 LEU A 14 5.765 2.618 -5.551 1.00 0.14 H new ATOM 0 HD12 LEU A 14 4.553 3.409 -4.515 1.00 0.14 H new ATOM 0 HD13 LEU A 14 6.278 3.810 -4.333 1.00 0.14 H new ATOM 0 HD21 LEU A 14 7.287 0.924 -4.619 1.00 0.16 H new ATOM 0 HD22 LEU A 14 7.853 2.062 -3.374 1.00 0.16 H new ATOM 0 HD23 LEU A 14 7.197 0.478 -2.899 1.00 0.16 H new HETATM 175 N DBB A 15 5.533 1.655 1.428 1.00 0.16 N HETATM 176 CA DBB A 15 5.096 2.189 2.710 1.00 0.18 C HETATM 177 C DBB A 15 5.337 1.190 3.834 1.00 0.13 C HETATM 178 O DBB A 15 6.023 0.183 3.649 1.00 0.14 O HETATM 179 CB DBB A 15 5.806 3.520 3.047 1.00 0.27 C HETATM 180 CG DBB A 15 4.969 4.689 2.548 1.00 0.62 C HETATM 0 HG3 DBB A 15 4.842 4.611 1.468 1.00 0.62 H new HETATM 0 HG2 DBB A 15 3.992 4.669 3.031 1.00 0.62 H new HETATM 0 HG1 DBB A 15 5.473 5.626 2.787 1.00 0.62 H new HETATM 0 HB3 DBB A 15 5.956 3.601 4.124 1.00 0.27 H new HETATM 0 HA DBB A 15 4.026 2.377 2.622 1.00 0.18 H new HETATM 0 H DBB A 15 5.939 0.721 1.376 1.00 0.16 H new HETATM 187 N DHA A 16 4.768 1.485 5.000 1.00 0.16 N HETATM 188 CA DHA A 16 4.960 0.674 6.091 1.00 0.25 C HETATM 189 CB DHA A 16 5.637 1.147 7.144 1.00 0.28 C HETATM 190 C DHA A 16 4.455 -0.648 6.129 1.00 0.38 C HETATM 191 O DHA A 16 4.817 -1.437 7.003 1.00 0.60 O HETATM 0 HB2 DHA A 16 5.797 0.515 8.017 1.00 0.28 H new HETATM 0 HB1 DHA A 16 6.028 2.164 7.128 1.00 0.28 H new ATOM 195 N GLU A 17 3.573 -0.968 5.199 1.00 0.37 N ATOM 196 CA GLU A 17 2.949 -2.277 5.164 1.00 0.51 C ATOM 197 C GLU A 17 3.811 -3.259 4.378 1.00 0.39 C ATOM 198 O GLU A 17 3.637 -4.475 4.476 1.00 0.46 O ATOM 199 CB GLU A 17 1.539 -2.183 4.567 1.00 0.70 C ATOM 200 CG GLU A 17 1.480 -1.958 3.058 1.00 0.93 C ATOM 201 CD GLU A 17 2.172 -0.691 2.597 1.00 1.00 C ATOM 202 OE1 GLU A 17 1.953 0.375 3.216 1.00 1.52 O ATOM 203 OE2 GLU A 17 2.912 -0.750 1.600 1.00 1.26 O ATOM 0 H GLU A 17 3.273 -0.337 4.456 1.00 0.37 H new ATOM 0 HA GLU A 17 2.860 -2.648 6.185 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.002 -3.102 4.801 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.008 -1.369 5.060 1.00 0.70 H new ATOM 0 HG2 GLU A 17 1.935 -2.812 2.556 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.436 -1.924 2.746 1.00 0.93 H new ATOM 210 N CYS A 18 4.796 -2.730 3.667 1.00 0.24 N ATOM 211 CA CYS A 18 5.732 -3.553 2.920 1.00 0.16 C ATOM 212 C CYS A 18 7.156 -3.345 3.431 1.00 0.13 C ATOM 213 O CYS A 18 7.680 -4.176 4.173 1.00 0.22 O ATOM 214 CB CYS A 18 5.619 -3.241 1.431 1.00 0.22 C ATOM 215 SG CYS A 18 4.095 -3.860 0.701 1.00 0.35 S ATOM 0 H CYS A 18 4.967 -1.727 3.593 1.00 0.24 H new ATOM 0 HA CYS A 18 5.484 -4.604 3.068 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.674 -2.162 1.286 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.470 -3.677 0.908 1.00 0.22 H new ATOM 220 N ILE A 19 7.752 -2.206 3.107 1.00 0.12 N ATOM 221 CA ILE A 19 9.079 -1.874 3.608 1.00 0.16 C ATOM 222 C ILE A 19 8.998 -0.663 4.531 1.00 0.17 C ATOM 223 O ILE A 19 8.911 -0.803 5.754 1.00 0.26 O ATOM 224 CB ILE A 19 10.080 -1.580 2.464 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.109 -2.738 1.463 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.476 -1.333 3.026 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.021 -2.494 0.277 1.00 1.03 C ATOM 0 H ILE A 19 7.339 -1.497 2.501 1.00 0.12 H new ATOM 0 HA ILE A 19 9.444 -2.743 4.156 1.00 0.16 H new ATOM 0 HB ILE A 19 9.750 -0.681 1.944 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.431 -3.644 1.977 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.097 -2.919 1.101 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.167 -1.128 2.208 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.450 -0.478 3.702 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.811 -2.216 3.570 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.990 -3.356 -0.389 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.688 -1.607 -0.262 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.042 -2.343 0.628 1.00 1.03 H new HETATM 239 N TEE A 20 8.977 0.523 3.938 1.00 0.19 N HETATM 240 CB TEE A 20 8.386 2.837 4.116 1.00 0.51 C HETATM 241 CA TEE A 20 8.875 1.654 4.696 1.00 0.26 C HETATM 242 SG TEE A 20 7.553 3.978 2.994 1.00 0.75 S HETATM 0 HN1 TEE A 20 8.699 0.540 2.957 1.00 0.19 H new HETATM 0 HB2 TEE A 20 8.777 3.557 4.835 1.00 0.51 H new HETATM 0 HA TEE A 20 9.171 1.639 5.745 1.00 0.26 H new TER 246 TEE A 20