USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 250 hydrogens (6 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 34 HSL H2 : A 34 HSL N : A 33 VAL C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HE2:sc= -0.967 K(o=-0.97,f=-2.6) USER MOD Single : A 8 ASN : amide:sc= -0.31 K(o=-0.31,f=-4.3!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 16 ASN : amide:sc= -0.686 K(o=-0.69,f=-10!) USER MOD Single : A 23 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.24) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0.822 K(o=0.82,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.794 2.230 -11.847 1.00 2.15 N ATOM 2 CA ALA A 1 2.597 1.439 -11.501 1.00 1.72 C ATOM 3 C ALA A 1 2.189 1.724 -10.084 1.00 1.26 C ATOM 4 O ALA A 1 2.924 1.675 -9.093 1.00 1.25 O ATOM 5 CB ALA A 1 2.852 -0.050 -11.702 1.00 2.03 C ATOM 0 H1 ALA A 1 4.071 2.028 -12.829 1.00 2.15 H new ATOM 0 H2 ALA A 1 3.581 3.243 -11.748 1.00 2.15 H new ATOM 0 H3 ALA A 1 4.574 1.977 -11.208 1.00 2.15 H new ATOM 0 HA ALA A 1 1.783 1.728 -12.166 1.00 1.72 H new ATOM 0 HB1 ALA A 1 1.955 -0.611 -11.440 1.00 2.03 H new ATOM 0 HB2 ALA A 1 3.106 -0.238 -12.745 1.00 2.03 H new ATOM 0 HB3 ALA A 1 3.677 -0.367 -11.065 1.00 2.03 H new ATOM 13 N CYS A 2 0.914 2.063 -9.961 1.00 1.05 N ATOM 14 CA CYS A 2 0.333 2.446 -8.685 1.00 0.76 C ATOM 15 C CYS A 2 -0.001 1.210 -7.893 1.00 0.64 C ATOM 16 O CYS A 2 -0.492 0.171 -8.346 1.00 0.82 O ATOM 17 CB CYS A 2 -0.923 3.292 -8.916 1.00 0.94 C ATOM 18 SG CYS A 2 -1.615 4.036 -7.404 1.00 0.92 S ATOM 0 H CYS A 2 0.256 2.080 -10.740 1.00 1.05 H new ATOM 0 HA CYS A 2 1.052 3.042 -8.122 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.686 4.087 -9.623 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.686 2.669 -9.382 1.00 0.94 H new ATOM 23 N GLY A 3 0.308 1.310 -6.602 1.00 0.51 N ATOM 24 CA GLY A 3 0.014 0.238 -5.674 1.00 0.60 C ATOM 25 C GLY A 3 -1.475 0.037 -5.507 1.00 0.51 C ATOM 26 O GLY A 3 -2.163 0.885 -4.930 1.00 0.55 O ATOM 0 H GLY A 3 0.760 2.122 -6.183 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.469 -0.687 -6.030 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.462 0.461 -4.706 1.00 0.60 H new ATOM 30 N ILE A 4 -1.974 -1.068 -6.035 1.00 0.46 N ATOM 31 CA ILE A 4 -3.395 -1.370 -5.983 1.00 0.44 C ATOM 32 C ILE A 4 -3.718 -2.188 -4.756 1.00 0.39 C ATOM 33 O ILE A 4 -2.905 -2.552 -3.906 1.00 0.41 O ATOM 34 CB ILE A 4 -3.869 -2.093 -7.263 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.928 -3.249 -7.619 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.966 -1.100 -8.414 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.354 -4.019 -8.852 1.00 0.75 C ATOM 0 H ILE A 4 -1.412 -1.776 -6.508 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.933 -0.424 -5.922 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.857 -2.515 -7.079 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.924 -2.854 -7.776 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.872 -3.935 -6.774 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.301 -1.617 -9.313 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.679 -0.316 -8.159 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.987 -0.655 -8.594 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.642 -4.822 -9.044 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.345 -4.444 -8.691 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.382 -3.346 -9.709 1.00 0.75 H new ATOM 49 N LEU A 5 -5.009 -2.528 -4.684 1.00 0.45 N ATOM 50 CA LEU A 5 -5.669 -3.072 -3.483 1.00 0.57 C ATOM 51 C LEU A 5 -4.811 -4.017 -2.664 1.00 0.54 C ATOM 52 O LEU A 5 -4.815 -4.070 -1.433 1.00 0.78 O ATOM 53 CB LEU A 5 -6.989 -3.762 -3.852 1.00 0.72 C ATOM 54 CG LEU A 5 -6.876 -5.069 -4.648 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.223 -5.772 -4.698 1.00 1.02 C ATOM 56 CD2 LEU A 5 -6.372 -4.819 -6.062 1.00 1.25 C ATOM 0 H LEU A 5 -5.644 -2.432 -5.477 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.858 -2.206 -2.849 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.536 -3.969 -2.932 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.591 -3.061 -4.430 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.153 -5.706 -4.138 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.129 -6.698 -5.266 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.553 -6.000 -3.684 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.954 -5.123 -5.180 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -6.304 -5.766 -6.597 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.063 -4.157 -6.583 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -5.387 -4.355 -6.020 1.00 1.25 H new ATOM 68 N HIS A 6 -4.023 -4.847 -3.352 1.00 0.45 N ATOM 69 CA HIS A 6 -3.193 -5.830 -2.649 1.00 0.63 C ATOM 70 C HIS A 6 -1.849 -5.984 -3.311 1.00 0.57 C ATOM 71 O HIS A 6 -1.168 -7.008 -3.314 1.00 0.79 O ATOM 72 CB HIS A 6 -3.899 -7.198 -2.563 1.00 0.86 C ATOM 73 CG HIS A 6 -4.035 -7.914 -3.880 1.00 0.90 C ATOM 74 ND1 HIS A 6 -2.998 -8.602 -4.474 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.093 -8.043 -4.718 1.00 0.95 C ATOM 76 CE1 HIS A 6 -3.407 -9.111 -5.618 1.00 1.23 C ATOM 77 NE2 HIS A 6 -4.676 -8.790 -5.789 1.00 1.17 N ATOM 0 H HIS A 6 -3.942 -4.861 -4.369 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.039 -5.456 -1.637 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.346 -7.835 -1.873 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.892 -7.054 -2.138 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.059 -8.701 -4.087 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.081 -7.633 -4.569 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -2.806 -9.693 -6.301 1.00 1.23 H new ATOM 86 N ASP A 7 -1.408 -4.895 -3.925 1.00 0.37 N ATOM 87 CA ASP A 7 -0.137 -4.910 -4.639 1.00 0.33 C ATOM 88 C ASP A 7 0.988 -4.964 -3.639 1.00 0.31 C ATOM 89 O ASP A 7 1.084 -4.268 -2.628 1.00 0.44 O ATOM 90 CB ASP A 7 0.001 -3.694 -5.553 1.00 0.39 C ATOM 91 CG ASP A 7 1.193 -3.817 -6.473 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.198 -4.712 -7.341 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.144 -3.016 -6.326 1.00 0.97 O ATOM 0 H ASP A 7 -1.902 -4.003 -3.944 1.00 0.37 H new ATOM 0 HA ASP A 7 -0.097 -5.794 -5.276 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.906 -3.580 -6.146 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.101 -2.793 -4.947 1.00 0.39 H new ATOM 98 N ASN A 8 1.912 -5.880 -3.928 1.00 0.37 N ATOM 99 CA ASN A 8 3.009 -6.196 -3.014 1.00 0.39 C ATOM 100 C ASN A 8 4.046 -5.103 -3.046 1.00 0.41 C ATOM 101 O ASN A 8 4.649 -4.702 -4.048 1.00 0.57 O ATOM 102 CB ASN A 8 3.640 -7.551 -3.370 1.00 0.55 C ATOM 103 CG ASN A 8 2.653 -8.708 -3.273 1.00 1.40 C ATOM 104 OD1 ASN A 8 1.695 -8.671 -2.499 1.00 2.09 O ATOM 105 ND2 ASN A 8 2.887 -9.753 -4.053 1.00 2.19 N ATOM 0 H ASN A 8 1.922 -6.419 -4.794 1.00 0.37 H new ATOM 0 HA ASN A 8 2.607 -6.265 -2.003 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.040 -7.505 -4.383 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.481 -7.741 -2.703 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.264 -10.560 -4.024 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.690 -9.750 -4.682 1.00 2.19 H new ATOM 112 N CYS A 9 4.292 -4.575 -1.846 1.00 0.34 N ATOM 113 CA CYS A 9 5.185 -3.431 -1.660 1.00 0.41 C ATOM 114 C CYS A 9 5.629 -3.336 -0.215 1.00 0.44 C ATOM 115 O CYS A 9 5.286 -4.089 0.700 1.00 0.62 O ATOM 116 CB CYS A 9 4.471 -2.142 -2.090 1.00 0.59 C ATOM 117 SG CYS A 9 2.826 -1.907 -1.341 1.00 1.11 S ATOM 0 H CYS A 9 3.881 -4.926 -0.981 1.00 0.34 H new ATOM 0 HA CYS A 9 6.071 -3.568 -2.279 1.00 0.41 H new ATOM 0 HB2 CYS A 9 5.099 -1.290 -1.832 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.366 -2.144 -3.175 1.00 0.59 H new ATOM 122 N VAL A 10 6.479 -2.335 0.021 1.00 0.51 N ATOM 123 CA VAL A 10 7.017 -2.055 1.351 1.00 0.66 C ATOM 124 C VAL A 10 6.368 -0.814 1.910 1.00 0.62 C ATOM 125 O VAL A 10 6.056 0.194 1.267 1.00 0.93 O ATOM 126 CB VAL A 10 8.553 -1.866 1.312 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.105 -1.600 2.703 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.227 -3.087 0.703 1.00 1.52 C ATOM 0 H VAL A 10 6.812 -1.698 -0.703 1.00 0.51 H new ATOM 0 HA VAL A 10 6.797 -2.910 1.991 1.00 0.66 H new ATOM 0 HB VAL A 10 8.768 -0.999 0.687 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.186 -1.471 2.647 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.652 -0.695 3.107 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.873 -2.443 3.354 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.306 -2.935 0.684 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.995 -3.968 1.302 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.863 -3.234 -0.314 1.00 1.52 H new ATOM 138 N TYR A 11 6.144 -0.883 3.222 1.00 0.92 N ATOM 139 CA TYR A 11 5.476 0.186 3.962 1.00 1.15 C ATOM 140 C TYR A 11 6.370 1.403 4.039 1.00 1.00 C ATOM 141 O TYR A 11 7.113 1.700 4.982 1.00 1.61 O ATOM 142 CB TYR A 11 5.119 -0.292 5.380 1.00 1.97 C ATOM 143 CG TYR A 11 4.080 0.548 6.104 1.00 2.55 C ATOM 144 CD1 TYR A 11 4.253 1.918 6.237 1.00 2.90 C ATOM 145 CD2 TYR A 11 2.939 -0.019 6.656 1.00 3.30 C ATOM 146 CE1 TYR A 11 3.323 2.699 6.894 1.00 3.82 C ATOM 147 CE2 TYR A 11 2.002 0.753 7.316 1.00 4.26 C ATOM 148 CZ TYR A 11 2.153 2.062 7.426 1.00 4.46 C ATOM 149 OH TYR A 11 1.271 2.888 8.093 1.00 5.54 O ATOM 0 H TYR A 11 6.419 -1.678 3.799 1.00 0.92 H new ATOM 0 HA TYR A 11 4.558 0.453 3.438 1.00 1.15 H new ATOM 0 HB2 TYR A 11 4.755 -1.318 5.319 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.029 -0.311 5.979 1.00 1.97 H new ATOM 0 HD1 TYR A 11 5.133 2.383 5.818 1.00 2.90 H new ATOM 0 HD2 TYR A 11 2.781 -1.084 6.568 1.00 3.30 H new ATOM 0 HE1 TYR A 11 3.473 3.763 7.005 1.00 3.82 H new ATOM 0 HE2 TYR A 11 1.133 0.280 7.749 1.00 4.26 H new ATOM 0 HH TYR A 11 0.510 2.362 8.415 1.00 5.54 H new ATOM 159 N VAL A 12 6.319 2.165 2.955 1.00 0.59 N ATOM 160 CA VAL A 12 6.980 3.463 2.883 1.00 0.92 C ATOM 161 C VAL A 12 5.938 4.528 2.622 1.00 0.73 C ATOM 162 O VAL A 12 5.536 4.893 1.521 1.00 1.16 O ATOM 163 CB VAL A 12 8.089 3.486 1.798 1.00 1.65 C ATOM 164 CG1 VAL A 12 7.549 3.108 0.426 1.00 2.26 C ATOM 165 CG2 VAL A 12 8.767 4.845 1.748 1.00 2.45 C ATOM 0 H VAL A 12 5.821 1.904 2.104 1.00 0.59 H new ATOM 0 HA VAL A 12 7.474 3.661 3.834 1.00 0.92 H new ATOM 0 HB VAL A 12 8.829 2.736 2.077 1.00 1.65 H new ATOM 0 HG11 VAL A 12 8.358 3.137 -0.304 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.130 2.102 0.464 1.00 2.26 H new ATOM 0 HG13 VAL A 12 6.772 3.814 0.134 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.541 4.838 0.980 1.00 2.45 H new ATOM 0 HG22 VAL A 12 8.029 5.611 1.512 1.00 2.45 H new ATOM 0 HG23 VAL A 12 9.218 5.062 2.716 1.00 2.45 H new ATOM 175 N PRO A 13 5.425 5.097 3.730 1.00 1.01 N ATOM 176 CA PRO A 13 4.303 6.047 3.691 1.00 1.29 C ATOM 177 C PRO A 13 4.641 7.347 2.998 1.00 1.09 C ATOM 178 O PRO A 13 3.960 7.894 2.126 1.00 1.07 O ATOM 179 CB PRO A 13 3.983 6.288 5.168 1.00 2.06 C ATOM 180 CG PRO A 13 5.236 5.946 5.898 1.00 2.35 C ATOM 181 CD PRO A 13 5.897 4.856 5.105 1.00 1.71 C ATOM 0 HA PRO A 13 3.467 5.647 3.117 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.694 7.324 5.345 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.152 5.665 5.498 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.887 6.816 5.983 1.00 2.35 H new ATOM 0 HG3 PRO A 13 5.017 5.612 6.912 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.983 4.913 5.172 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.607 3.868 5.462 1.00 1.71 H new ATOM 189 N ALA A 14 5.795 7.887 3.400 1.00 1.33 N ATOM 190 CA ALA A 14 6.260 9.195 2.928 1.00 1.64 C ATOM 191 C ALA A 14 6.316 9.244 1.422 1.00 1.58 C ATOM 192 O ALA A 14 6.096 10.235 0.724 1.00 1.81 O ATOM 193 CB ALA A 14 7.625 9.517 3.518 1.00 2.17 C ATOM 0 H ALA A 14 6.430 7.434 4.057 1.00 1.33 H new ATOM 0 HA ALA A 14 5.545 9.946 3.263 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.956 10.491 3.158 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.556 9.536 4.606 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.342 8.755 3.214 1.00 2.17 H new ATOM 199 N GLN A 15 6.632 8.085 0.861 1.00 1.44 N ATOM 200 CA GLN A 15 6.734 7.927 -0.584 1.00 1.44 C ATOM 201 C GLN A 15 5.906 6.749 -1.016 1.00 1.09 C ATOM 202 O GLN A 15 6.241 5.888 -1.832 1.00 1.16 O ATOM 203 CB GLN A 15 8.197 7.743 -0.997 1.00 1.84 C ATOM 204 CG GLN A 15 9.046 8.986 -0.789 1.00 2.46 C ATOM 205 CD GLN A 15 10.505 8.778 -1.150 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.055 7.682 -1.004 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.138 9.826 -1.647 1.00 3.57 N ATOM 0 H GLN A 15 6.824 7.234 1.389 1.00 1.44 H new ATOM 0 HA GLN A 15 6.356 8.824 -1.074 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.627 6.920 -0.427 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.236 7.457 -2.048 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.642 9.800 -1.391 1.00 2.46 H new ATOM 0 HG3 GLN A 15 8.977 9.296 0.254 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.649 10.715 -1.752 1.00 3.57 H new ATOM 0 HE22 GLN A 15 12.116 9.746 -1.926 1.00 3.57 H new ATOM 216 N ASN A 16 4.718 6.696 -0.411 1.00 0.85 N ATOM 217 CA ASN A 16 3.753 5.619 -0.657 1.00 0.74 C ATOM 218 C ASN A 16 3.374 5.573 -2.118 1.00 0.63 C ATOM 219 O ASN A 16 2.751 6.450 -2.729 1.00 0.65 O ATOM 220 CB ASN A 16 2.506 5.812 0.221 1.00 0.93 C ATOM 221 CG ASN A 16 1.473 4.713 0.040 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.804 3.579 -0.302 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.212 5.041 0.291 1.00 1.28 N ATOM 0 H ASN A 16 4.397 7.394 0.260 1.00 0.85 H new ATOM 0 HA ASN A 16 4.217 4.668 -0.395 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.808 5.849 1.268 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.049 6.774 -0.013 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.524 4.341 0.203 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.021 5.993 0.572 1.00 1.28 H new ATOM 230 N PRO A 17 3.785 4.465 -2.773 1.00 0.65 N ATOM 231 CA PRO A 17 3.520 4.233 -4.197 1.00 0.61 C ATOM 232 C PRO A 17 2.152 3.658 -4.434 1.00 0.60 C ATOM 233 O PRO A 17 1.645 3.414 -5.531 1.00 0.86 O ATOM 234 CB PRO A 17 4.598 3.222 -4.574 1.00 0.79 C ATOM 235 CG PRO A 17 4.798 2.414 -3.337 1.00 0.94 C ATOM 236 CD PRO A 17 4.554 3.348 -2.177 1.00 0.84 C ATOM 0 HA PRO A 17 3.544 5.152 -4.783 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.282 2.598 -5.410 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.520 3.719 -4.878 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.109 1.570 -3.308 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.807 2.003 -3.300 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.994 2.858 -1.381 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.490 3.696 -1.741 1.00 0.84 H new ATOM 244 N CYS A 18 1.502 3.402 -3.311 1.00 0.52 N ATOM 245 CA CYS A 18 0.166 2.835 -3.296 1.00 0.52 C ATOM 246 C CYS A 18 -0.824 3.931 -3.570 1.00 0.44 C ATOM 247 O CYS A 18 -0.713 5.106 -3.206 1.00 0.49 O ATOM 248 CB CYS A 18 -0.101 2.196 -1.936 1.00 0.71 C ATOM 249 SG CYS A 18 -1.395 0.926 -1.942 1.00 1.03 S ATOM 0 H CYS A 18 1.887 3.582 -2.384 1.00 0.52 H new ATOM 0 HA CYS A 18 0.071 2.065 -4.062 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.824 1.752 -1.570 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.381 2.978 -1.230 1.00 0.71 H new ATOM 254 N CYS A 19 -1.875 3.533 -4.280 1.00 0.43 N ATOM 255 CA CYS A 19 -2.927 4.456 -4.698 1.00 0.44 C ATOM 256 C CYS A 19 -3.565 5.098 -3.492 1.00 0.40 C ATOM 257 O CYS A 19 -3.774 4.554 -2.402 1.00 0.41 O ATOM 258 CB CYS A 19 -3.982 3.721 -5.530 1.00 0.56 C ATOM 259 SG CYS A 19 -3.344 3.018 -7.087 1.00 1.12 S ATOM 0 H CYS A 19 -2.022 2.569 -4.580 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.482 5.236 -5.315 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.409 2.918 -4.929 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -4.793 4.412 -5.761 1.00 0.56 H new ATOM 264 N ARG A 20 -3.903 6.374 -3.695 1.00 0.50 N ATOM 265 CA ARG A 20 -4.463 7.209 -2.637 1.00 0.57 C ATOM 266 C ARG A 20 -5.778 6.638 -2.190 1.00 0.49 C ATOM 267 O ARG A 20 -6.782 6.491 -2.889 1.00 0.63 O ATOM 268 CB ARG A 20 -4.639 8.652 -3.123 1.00 0.81 C ATOM 269 CG ARG A 20 -3.354 9.300 -3.610 1.00 1.60 C ATOM 270 CD ARG A 20 -2.238 9.194 -2.581 1.00 2.27 C ATOM 271 NE ARG A 20 -2.618 9.758 -1.290 1.00 2.90 N ATOM 272 CZ ARG A 20 -2.180 9.302 -0.121 1.00 3.86 C ATOM 273 NH1 ARG A 20 -1.262 8.343 -0.079 1.00 4.34 N ATOM 274 NH2 ARG A 20 -2.642 9.823 1.007 1.00 4.72 N ATOM 0 H ARG A 20 -3.796 6.851 -4.590 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.774 7.221 -1.792 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.370 8.666 -3.931 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.051 9.251 -2.311 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.038 8.825 -4.539 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.540 10.350 -3.836 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -1.965 8.147 -2.451 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -1.353 9.710 -2.954 1.00 2.27 H new ATOM 0 HE ARG A 20 -3.259 10.551 -1.284 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -0.891 7.954 -0.946 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -0.928 7.996 0.820 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -3.333 10.573 0.977 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -2.307 9.474 1.905 1.00 4.72 H new ATOM 288 N GLY A 21 -5.781 6.280 -0.915 1.00 0.42 N ATOM 289 CA GLY A 21 -6.907 5.581 -0.333 1.00 0.43 C ATOM 290 C GLY A 21 -6.542 4.153 0.016 1.00 0.40 C ATOM 291 O GLY A 21 -7.358 3.402 0.563 1.00 0.55 O ATOM 0 H GLY A 21 -5.015 6.464 -0.267 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.239 6.104 0.564 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.743 5.585 -1.033 1.00 0.43 H new ATOM 295 N LEU A 22 -5.312 3.781 -0.325 1.00 0.31 N ATOM 296 CA LEU A 22 -4.769 2.468 -0.014 1.00 0.33 C ATOM 297 C LEU A 22 -3.445 2.655 0.678 1.00 0.39 C ATOM 298 O LEU A 22 -2.547 3.427 0.323 1.00 0.50 O ATOM 299 CB LEU A 22 -4.580 1.647 -1.295 1.00 0.38 C ATOM 300 CG LEU A 22 -5.814 1.532 -2.198 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.465 0.786 -3.475 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.949 0.830 -1.471 1.00 1.15 C ATOM 0 H LEU A 22 -4.663 4.387 -0.827 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.460 1.928 0.634 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.769 2.091 -1.873 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.261 0.643 -1.017 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.144 2.538 -2.458 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.350 0.712 -4.107 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.682 1.325 -4.009 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.111 -0.215 -3.227 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.814 0.759 -2.130 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.631 -0.171 -1.181 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -7.217 1.398 -0.580 1.00 1.15 H new ATOM 314 N GLN A 23 -3.290 1.906 1.761 1.00 0.43 N ATOM 315 CA GLN A 23 -2.071 1.971 2.560 1.00 0.54 C ATOM 316 C GLN A 23 -1.305 0.689 2.413 1.00 0.41 C ATOM 317 O GLN A 23 -1.719 -0.443 2.686 1.00 0.42 O ATOM 318 CB GLN A 23 -2.383 2.238 4.038 1.00 0.76 C ATOM 319 CG GLN A 23 -2.941 3.627 4.318 1.00 1.45 C ATOM 320 CD GLN A 23 -1.968 4.742 3.985 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.957 5.258 2.868 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.145 5.122 4.952 1.00 2.84 N ATOM 0 H GLN A 23 -3.989 1.248 2.107 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.466 2.801 2.196 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.099 1.494 4.386 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -1.472 2.101 4.620 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -3.855 3.767 3.741 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.215 3.696 5.371 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.186 4.668 5.865 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -0.470 5.868 4.784 1.00 2.84 H new ATOM 331 N CYS A 24 -0.084 0.869 1.929 1.00 0.46 N ATOM 332 CA CYS A 24 0.841 -0.234 1.733 1.00 0.44 C ATOM 333 C CYS A 24 1.480 -0.598 3.046 1.00 0.40 C ATOM 334 O CYS A 24 2.132 0.159 3.765 1.00 0.57 O ATOM 335 CB CYS A 24 1.909 0.146 0.704 1.00 0.61 C ATOM 336 SG CYS A 24 3.216 -1.104 0.481 1.00 1.14 S ATOM 0 H CYS A 24 0.290 1.780 1.663 1.00 0.46 H new ATOM 0 HA CYS A 24 0.293 -1.097 1.355 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.425 0.323 -0.256 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.370 1.086 1.007 1.00 0.61 H new ATOM 341 N ARG A 25 1.250 -1.853 3.408 1.00 0.35 N ATOM 342 CA ARG A 25 1.851 -2.451 4.592 1.00 0.45 C ATOM 343 C ARG A 25 3.000 -3.323 4.159 1.00 0.43 C ATOM 344 O ARG A 25 3.195 -3.722 3.008 1.00 0.56 O ATOM 345 CB ARG A 25 0.818 -3.268 5.376 1.00 0.57 C ATOM 346 CG ARG A 25 -0.015 -2.447 6.355 1.00 1.37 C ATOM 347 CD ARG A 25 -0.914 -1.437 5.656 1.00 1.70 C ATOM 348 NE ARG A 25 -1.699 -0.654 6.615 1.00 2.29 N ATOM 349 CZ ARG A 25 -2.960 -0.269 6.418 1.00 2.97 C ATOM 350 NH1 ARG A 25 -3.581 -0.556 5.281 1.00 3.32 N ATOM 351 NH2 ARG A 25 -3.593 0.425 7.357 1.00 3.76 N ATOM 0 H ARG A 25 0.641 -2.485 2.889 1.00 0.35 H new ATOM 0 HA ARG A 25 2.214 -1.664 5.253 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.149 -3.760 4.670 1.00 0.57 H new ATOM 0 HB3 ARG A 25 1.335 -4.054 5.926 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -0.628 -3.118 6.956 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.650 -1.922 7.041 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.305 -0.766 5.050 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.587 -1.959 4.975 1.00 1.70 H new ATOM 0 HE ARG A 25 -1.251 -0.386 7.491 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -3.093 -1.075 4.550 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -4.546 -0.258 5.138 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -3.114 0.662 8.226 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -4.558 0.721 7.209 1.00 3.76 H new ATOM 365 N TYR A 26 3.831 -3.660 5.152 1.00 0.57 N ATOM 366 CA TYR A 26 5.063 -4.425 4.926 1.00 0.66 C ATOM 367 C TYR A 26 4.759 -5.756 4.294 1.00 0.54 C ATOM 368 O TYR A 26 4.600 -6.830 4.885 1.00 0.68 O ATOM 369 CB TYR A 26 5.831 -4.631 6.235 1.00 0.94 C ATOM 370 CG TYR A 26 6.497 -3.375 6.756 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.687 -2.923 6.202 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.941 -2.647 7.800 1.00 2.25 C ATOM 373 CE1 TYR A 26 8.305 -1.781 6.672 1.00 3.40 C ATOM 374 CE2 TYR A 26 6.554 -1.503 8.275 1.00 3.35 C ATOM 375 CZ TYR A 26 7.735 -1.076 7.708 1.00 3.83 C ATOM 376 OH TYR A 26 8.344 0.065 8.173 1.00 5.02 O ATOM 0 H TYR A 26 3.670 -3.412 6.128 1.00 0.57 H new ATOM 0 HA TYR A 26 5.688 -3.848 4.244 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.144 -5.008 6.993 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.591 -5.398 6.083 1.00 0.94 H new ATOM 0 HD1 TYR A 26 8.137 -3.474 5.389 1.00 2.34 H new ATOM 0 HD2 TYR A 26 5.016 -2.980 8.247 1.00 2.25 H new ATOM 0 HE1 TYR A 26 9.230 -1.443 6.229 1.00 3.40 H new ATOM 0 HE2 TYR A 26 6.109 -0.946 9.087 1.00 3.35 H new ATOM 0 HH TYR A 26 7.814 0.444 8.905 1.00 5.02 H new ATOM 386 N GLY A 27 4.677 -5.689 2.977 1.00 0.43 N ATOM 387 CA GLY A 27 4.365 -6.847 2.175 1.00 0.42 C ATOM 388 C GLY A 27 3.523 -6.464 0.980 1.00 0.34 C ATOM 389 O GLY A 27 3.863 -6.792 -0.156 1.00 0.39 O ATOM 0 H GLY A 27 4.825 -4.834 2.441 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.287 -7.320 1.838 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.832 -7.581 2.780 1.00 0.42 H new ATOM 393 N LYS A 28 2.438 -5.738 1.234 1.00 0.32 N ATOM 394 CA LYS A 28 1.522 -5.342 0.175 1.00 0.38 C ATOM 395 C LYS A 28 0.639 -4.220 0.643 1.00 0.29 C ATOM 396 O LYS A 28 0.571 -3.773 1.791 1.00 0.28 O ATOM 397 CB LYS A 28 0.662 -6.531 -0.276 1.00 0.60 C ATOM 398 CG LYS A 28 -0.333 -6.999 0.775 1.00 0.68 C ATOM 399 CD LYS A 28 -1.168 -8.162 0.269 1.00 1.17 C ATOM 400 CE LYS A 28 -2.257 -8.537 1.257 1.00 1.65 C ATOM 401 NZ LYS A 28 -2.990 -9.757 0.835 1.00 2.20 N ATOM 0 H LYS A 28 2.174 -5.413 2.164 1.00 0.32 H new ATOM 0 HA LYS A 28 2.113 -5.000 -0.675 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.119 -6.253 -1.180 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.316 -7.362 -0.540 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.202 -7.298 1.677 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.988 -6.173 1.052 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.619 -7.898 -0.688 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.524 -9.023 0.092 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.815 -8.701 2.240 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.958 -7.708 1.357 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -3.725 -9.980 1.536 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -3.433 -9.593 -0.091 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.326 -10.554 0.764 1.00 2.20 H new ATOM 415 N CYS A 29 -0.133 -3.736 -0.317 1.00 0.32 N ATOM 416 CA CYS A 29 -1.134 -2.715 -0.061 1.00 0.33 C ATOM 417 C CYS A 29 -2.347 -3.331 0.570 1.00 0.34 C ATOM 418 O CYS A 29 -2.789 -4.462 0.346 1.00 0.52 O ATOM 419 CB CYS A 29 -1.544 -2.027 -1.360 1.00 0.48 C ATOM 420 SG CYS A 29 -0.348 -0.811 -1.983 1.00 0.95 S ATOM 0 H CYS A 29 -0.083 -4.038 -1.290 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.702 -1.977 0.615 1.00 0.33 H new ATOM 0 HB2 CYS A 29 -1.700 -2.788 -2.125 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -2.501 -1.529 -1.205 1.00 0.48 H new ATOM 425 N LEU A 30 -2.931 -2.533 1.453 1.00 0.32 N ATOM 426 CA LEU A 30 -4.191 -2.876 2.086 1.00 0.38 C ATOM 427 C LEU A 30 -5.153 -1.737 1.879 1.00 0.33 C ATOM 428 O LEU A 30 -4.859 -0.534 1.848 1.00 0.45 O ATOM 429 CB LEU A 30 -3.998 -3.158 3.578 1.00 0.53 C ATOM 430 CG LEU A 30 -3.059 -4.320 3.914 1.00 0.82 C ATOM 431 CD1 LEU A 30 -2.956 -4.492 5.419 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.537 -5.612 3.268 1.00 1.19 C ATOM 0 H LEU A 30 -2.546 -1.636 1.748 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.590 -3.785 1.635 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.615 -2.255 4.054 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.973 -3.362 4.020 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.072 -4.086 3.515 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.286 -5.321 5.645 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.565 -3.577 5.864 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -3.944 -4.701 5.830 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -2.852 -6.421 3.523 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.535 -5.853 3.633 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.566 -5.488 2.185 1.00 1.19 H new ATOM 444 N VAL A 31 -6.407 -2.132 1.719 1.00 0.44 N ATOM 445 CA VAL A 31 -7.468 -1.205 1.345 1.00 0.51 C ATOM 446 C VAL A 31 -7.960 -0.429 2.540 1.00 0.58 C ATOM 447 O VAL A 31 -8.441 -0.902 3.572 1.00 0.86 O ATOM 448 CB VAL A 31 -8.654 -1.936 0.672 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.234 -2.515 -0.672 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.201 -3.035 1.574 1.00 1.54 C ATOM 0 H VAL A 31 -6.718 -3.096 1.843 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.040 -0.509 0.624 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.446 -1.206 0.505 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.082 -3.025 -1.129 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -7.899 -1.710 -1.326 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -7.420 -3.225 -0.524 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.034 -3.533 1.077 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.415 -3.761 1.780 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.546 -2.598 2.511 1.00 1.54 H new ATOM 460 N GLN A 32 -7.802 0.885 2.409 1.00 0.61 N ATOM 461 CA GLN A 32 -8.338 1.828 3.387 1.00 0.89 C ATOM 462 C GLN A 32 -9.717 2.234 2.971 1.00 1.12 C ATOM 463 O GLN A 32 -10.739 2.162 3.655 1.00 1.44 O ATOM 464 CB GLN A 32 -7.455 3.072 3.514 1.00 1.14 C ATOM 465 CG GLN A 32 -6.049 2.796 4.012 1.00 1.54 C ATOM 466 CD GLN A 32 -6.028 2.087 5.349 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.947 0.861 5.415 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.114 2.853 6.423 1.00 2.71 N ATOM 0 H GLN A 32 -7.306 1.322 1.633 1.00 0.61 H new ATOM 0 HA GLN A 32 -8.363 1.335 4.359 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -7.393 3.559 2.541 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.936 3.776 4.193 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -5.521 2.190 3.276 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.507 3.738 4.097 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.179 3.866 6.323 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -6.115 2.431 7.352 1.00 2.71 H new ATOM 477 N VAL A 33 -9.750 2.723 1.740 1.00 1.59 N ATOM 478 CA VAL A 33 -10.989 3.154 1.108 1.00 2.06 C ATOM 479 C VAL A 33 -11.527 2.035 0.258 1.00 2.56 C ATOM 480 O VAL A 33 -11.320 1.870 -0.952 1.00 3.36 O ATOM 481 CB VAL A 33 -10.786 4.420 0.241 1.00 2.90 C ATOM 482 CG1 VAL A 33 -12.105 4.900 -0.349 1.00 3.48 C ATOM 483 CG2 VAL A 33 -10.133 5.527 1.054 1.00 3.45 C ATOM 0 H VAL A 33 -8.923 2.832 1.153 1.00 1.59 H new ATOM 0 HA VAL A 33 -11.700 3.406 1.895 1.00 2.06 H new ATOM 0 HB VAL A 33 -10.124 4.157 -0.584 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -11.931 5.791 -0.953 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -12.531 4.115 -0.974 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -12.799 5.138 0.457 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -9.999 6.408 0.427 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -10.769 5.779 1.903 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -9.162 5.188 1.416 1.00 3.45 H new HETATM 493 N HSL A 34 -12.250 1.168 0.949 1.00 2.62 N HETATM 494 CA HSL A 34 -12.858 -0.036 0.569 1.00 3.49 C HETATM 495 C HSL A 34 -14.194 -0.370 1.228 1.00 3.98 C HETATM 496 O HSL A 34 -14.930 0.481 1.743 1.00 4.33 O HETATM 497 CB HSL A 34 -12.073 -1.322 0.541 1.00 4.03 C HETATM 498 CG HSL A 34 -13.018 -2.489 0.650 1.00 4.92 C HETATM 499 OD HSL A 34 -14.373 -1.893 1.100 1.00 4.86 O HETATM 0 HG3 HSL A 34 -13.115 -3.004 -0.306 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -12.654 -3.221 1.371 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -11.499 -1.390 -0.383 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -11.357 -1.342 1.363 1.00 4.03 H new HETATM 0 HA HSL A 34 -12.978 0.286 -0.465 1.00 3.49 H new HETATM 0 H HSL A 34 -12.701 1.773 1.635 1.00 2.62 H new TER 506 HSL A 34