USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=4 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 NoAdj-H: A 34 HSL H : 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= -1.22 X(o=-1.2,f=-1.7) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 16 ASN : amide:sc= -0.695 K(o=-0.69,f=-8.3!) USER MOD Single : A 23 GLN : amide:sc= 0.283 X(o=0.28,f=-0.028) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.094 (180deg=-0.431) USER MOD Single : A 32 GLN : amide:sc= -0.773! C(o=-0.77!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.670 2.155 -11.937 1.00 2.15 N ATOM 2 CA ALA A 1 2.673 1.296 -11.256 1.00 1.72 C ATOM 3 C ALA A 1 2.305 1.863 -9.912 1.00 1.26 C ATOM 4 O ALA A 1 3.087 2.098 -8.989 1.00 1.25 O ATOM 5 CB ALA A 1 3.212 -0.118 -11.100 1.00 2.03 C ATOM 0 H1 ALA A 1 3.908 1.744 -12.862 1.00 2.15 H new ATOM 0 H2 ALA A 1 3.273 3.107 -12.073 1.00 2.15 H new ATOM 0 H3 ALA A 1 4.529 2.218 -11.355 1.00 2.15 H new ATOM 0 HA ALA A 1 1.774 1.265 -11.872 1.00 1.72 H new ATOM 0 HB1 ALA A 1 2.469 -0.737 -10.598 1.00 2.03 H new ATOM 0 HB2 ALA A 1 3.428 -0.536 -12.083 1.00 2.03 H new ATOM 0 HB3 ALA A 1 4.126 -0.096 -10.507 1.00 2.03 H new ATOM 13 N CYS A 2 1.010 2.123 -9.785 1.00 1.05 N ATOM 14 CA CYS A 2 0.436 2.601 -8.533 1.00 0.76 C ATOM 15 C CYS A 2 0.002 1.413 -7.710 1.00 0.64 C ATOM 16 O CYS A 2 -0.612 0.428 -8.134 1.00 0.82 O ATOM 17 CB CYS A 2 -0.749 3.533 -8.817 1.00 0.94 C ATOM 18 SG CYS A 2 -1.446 4.349 -7.344 1.00 0.92 S ATOM 0 H CYS A 2 0.333 2.010 -10.539 1.00 1.05 H new ATOM 0 HA CYS A 2 1.181 3.169 -7.976 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.430 4.299 -9.523 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.537 2.959 -9.304 1.00 0.94 H new ATOM 23 N GLY A 3 0.362 1.492 -6.432 1.00 0.51 N ATOM 24 CA GLY A 3 0.072 0.426 -5.488 1.00 0.60 C ATOM 25 C GLY A 3 -1.415 0.203 -5.303 1.00 0.51 C ATOM 26 O GLY A 3 -2.160 1.146 -5.019 1.00 0.55 O ATOM 0 H GLY A 3 0.857 2.288 -6.029 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.534 -0.498 -5.835 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.523 0.665 -4.525 1.00 0.60 H new ATOM 30 N ILE A 4 -1.838 -1.045 -5.463 1.00 0.46 N ATOM 31 CA ILE A 4 -3.251 -1.399 -5.414 1.00 0.44 C ATOM 32 C ILE A 4 -3.527 -2.350 -4.274 1.00 0.39 C ATOM 33 O ILE A 4 -2.692 -2.835 -3.510 1.00 0.41 O ATOM 34 CB ILE A 4 -3.714 -2.045 -6.736 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.783 -3.200 -7.120 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.775 -1.002 -7.842 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.227 -3.961 -8.353 1.00 0.75 C ATOM 0 H ILE A 4 -1.216 -1.836 -5.629 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.809 -0.475 -5.258 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.716 -2.450 -6.597 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.781 -2.805 -7.289 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.715 -3.893 -6.282 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.103 -1.473 -8.769 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.479 -0.218 -7.564 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.786 -0.567 -7.987 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.518 -4.762 -8.561 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.216 -4.387 -8.181 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.267 -3.282 -9.205 1.00 0.75 H new ATOM 49 N LEU A 5 -4.823 -2.668 -4.191 1.00 0.45 N ATOM 50 CA LEU A 5 -5.438 -3.383 -3.059 1.00 0.57 C ATOM 51 C LEU A 5 -4.799 -4.725 -2.764 1.00 0.54 C ATOM 52 O LEU A 5 -5.031 -5.408 -1.765 1.00 0.78 O ATOM 53 CB LEU A 5 -6.934 -3.588 -3.326 1.00 0.72 C ATOM 54 CG LEU A 5 -7.275 -4.529 -4.494 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.739 -4.932 -4.450 1.00 1.02 C ATOM 56 CD2 LEU A 5 -6.956 -3.883 -5.835 1.00 1.25 C ATOM 0 H LEU A 5 -5.492 -2.432 -4.924 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.278 -2.756 -2.182 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.397 -3.979 -2.420 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.387 -2.616 -3.521 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.658 -5.421 -4.387 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.958 -5.597 -5.285 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.947 -5.446 -3.512 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.364 -4.042 -4.522 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.208 -4.573 -6.640 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.538 -2.968 -5.946 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -5.893 -3.645 -5.881 1.00 1.25 H new ATOM 68 N HIS A 6 -3.959 -5.175 -3.692 1.00 0.45 N ATOM 69 CA HIS A 6 -3.230 -6.434 -3.508 1.00 0.63 C ATOM 70 C HIS A 6 -1.922 -6.385 -4.246 1.00 0.57 C ATOM 71 O HIS A 6 -1.468 -7.255 -4.992 1.00 0.79 O ATOM 72 CB HIS A 6 -4.062 -7.656 -3.947 1.00 0.86 C ATOM 73 CG HIS A 6 -4.445 -7.671 -5.395 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.620 -8.145 -6.390 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.577 -7.269 -6.010 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.227 -8.024 -7.553 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.418 -7.497 -7.350 1.00 1.17 N ATOM 0 H HIS A 6 -3.765 -4.695 -4.571 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.034 -6.551 -2.442 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.496 -8.561 -3.727 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.970 -7.694 -3.346 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.686 -8.529 -6.249 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.448 -6.845 -5.533 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -3.818 -8.309 -8.511 1.00 1.23 H new ATOM 86 N ASP A 7 -1.249 -5.264 -4.035 1.00 0.37 N ATOM 87 CA ASP A 7 0.082 -5.059 -4.593 1.00 0.33 C ATOM 88 C ASP A 7 1.102 -5.244 -3.512 1.00 0.31 C ATOM 89 O ASP A 7 1.166 -4.589 -2.471 1.00 0.44 O ATOM 90 CB ASP A 7 0.215 -3.667 -5.218 1.00 0.39 C ATOM 91 CG ASP A 7 1.621 -3.388 -5.727 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.056 -4.061 -6.686 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.291 -2.491 -5.175 1.00 0.97 O ATOM 0 H ASP A 7 -1.601 -4.482 -3.482 1.00 0.37 H new ATOM 0 HA ASP A 7 0.247 -5.791 -5.384 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.491 -3.574 -6.043 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.056 -2.913 -4.479 1.00 0.39 H new ATOM 98 N ASN A 8 1.962 -6.232 -3.750 1.00 0.37 N ATOM 99 CA ASN A 8 3.068 -6.526 -2.839 1.00 0.39 C ATOM 100 C ASN A 8 3.947 -5.316 -2.740 1.00 0.41 C ATOM 101 O ASN A 8 4.654 -4.856 -3.641 1.00 0.57 O ATOM 102 CB ASN A 8 3.865 -7.742 -3.312 1.00 0.55 C ATOM 103 CG ASN A 8 3.073 -9.031 -3.199 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.375 -9.427 -4.130 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.177 -9.702 -2.062 1.00 2.19 N ATOM 0 H ASN A 8 1.915 -6.843 -4.566 1.00 0.37 H new ATOM 0 HA ASN A 8 2.668 -6.768 -1.854 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.168 -7.594 -4.349 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.778 -7.827 -2.723 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.668 -10.577 -1.938 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.766 -9.343 -1.310 1.00 2.19 H new ATOM 112 N CYS A 9 3.911 -4.744 -1.546 1.00 0.34 N ATOM 113 CA CYS A 9 4.435 -3.404 -1.324 1.00 0.41 C ATOM 114 C CYS A 9 5.300 -3.366 -0.092 1.00 0.44 C ATOM 115 O CYS A 9 5.168 -4.073 0.911 1.00 0.62 O ATOM 116 CB CYS A 9 3.261 -2.426 -1.183 1.00 0.59 C ATOM 117 SG CYS A 9 3.736 -0.692 -0.882 1.00 1.11 S ATOM 0 H CYS A 9 3.523 -5.188 -0.714 1.00 0.34 H new ATOM 0 HA CYS A 9 5.053 -3.115 -2.174 1.00 0.41 H new ATOM 0 HB2 CYS A 9 2.660 -2.470 -2.091 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.625 -2.761 -0.363 1.00 0.59 H new ATOM 122 N VAL A 10 6.279 -2.470 -0.169 1.00 0.51 N ATOM 123 CA VAL A 10 7.176 -2.196 0.946 1.00 0.66 C ATOM 124 C VAL A 10 6.682 -0.969 1.667 1.00 0.62 C ATOM 125 O VAL A 10 6.340 0.088 1.136 1.00 0.93 O ATOM 126 CB VAL A 10 8.631 -1.971 0.474 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.550 -1.672 1.653 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.134 -3.179 -0.299 1.00 1.52 C ATOM 0 H VAL A 10 6.472 -1.916 -1.003 1.00 0.51 H new ATOM 0 HA VAL A 10 7.179 -3.061 1.609 1.00 0.66 H new ATOM 0 HB VAL A 10 8.639 -1.106 -0.189 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.567 -1.518 1.292 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.206 -0.772 2.163 1.00 1.70 H new ATOM 0 HG13 VAL A 10 9.535 -2.512 2.348 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.160 -3.002 -0.623 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.103 -4.060 0.342 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.501 -3.342 -1.171 1.00 1.52 H new ATOM 138 N TYR A 11 6.638 -1.107 2.990 1.00 0.92 N ATOM 139 CA TYR A 11 6.070 -0.084 3.865 1.00 1.15 C ATOM 140 C TYR A 11 6.930 1.158 3.854 1.00 1.00 C ATOM 141 O TYR A 11 7.851 1.408 4.634 1.00 1.61 O ATOM 142 CB TYR A 11 5.934 -0.628 5.291 1.00 1.97 C ATOM 143 CG TYR A 11 5.169 0.284 6.225 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.784 0.392 6.151 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.835 1.035 7.183 1.00 2.90 C ATOM 146 CE1 TYR A 11 3.089 1.223 7.007 1.00 4.26 C ATOM 147 CE2 TYR A 11 5.146 1.866 8.044 1.00 3.82 C ATOM 148 CZ TYR A 11 3.752 1.959 7.930 1.00 4.46 C ATOM 149 OH TYR A 11 3.082 2.780 8.811 1.00 5.54 O ATOM 0 H TYR A 11 6.993 -1.926 3.484 1.00 0.92 H new ATOM 0 HA TYR A 11 5.080 0.182 3.495 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.434 -1.596 5.254 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.930 -0.799 5.701 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.244 -0.183 5.413 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.910 0.968 7.256 1.00 2.90 H new ATOM 0 HE1 TYR A 11 2.013 1.286 6.940 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.674 2.436 8.794 1.00 3.82 H new ATOM 0 HH TYR A 11 3.728 3.226 9.398 1.00 5.54 H new ATOM 159 N VAL A 12 6.627 2.007 2.874 1.00 0.59 N ATOM 160 CA VAL A 12 7.272 3.312 2.744 1.00 0.92 C ATOM 161 C VAL A 12 6.222 4.372 2.512 1.00 0.73 C ATOM 162 O VAL A 12 5.781 4.724 1.420 1.00 1.16 O ATOM 163 CB VAL A 12 8.327 3.345 1.605 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.555 2.536 1.988 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.747 2.828 0.295 1.00 2.45 C ATOM 0 H VAL A 12 5.933 1.812 2.153 1.00 0.59 H new ATOM 0 HA VAL A 12 7.805 3.510 3.674 1.00 0.92 H new ATOM 0 HB VAL A 12 8.620 4.385 1.459 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.282 2.572 1.177 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.999 2.954 2.892 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.266 1.501 2.171 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.512 2.865 -0.481 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.412 1.799 0.426 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.901 3.450 0.001 1.00 2.45 H new ATOM 175 N PRO A 13 5.736 4.937 3.632 1.00 1.01 N ATOM 176 CA PRO A 13 4.672 5.956 3.626 1.00 1.29 C ATOM 177 C PRO A 13 5.028 7.198 2.839 1.00 1.09 C ATOM 178 O PRO A 13 4.314 7.741 1.989 1.00 1.07 O ATOM 179 CB PRO A 13 4.491 6.295 5.112 1.00 2.06 C ATOM 180 CG PRO A 13 5.035 5.116 5.843 1.00 2.35 C ATOM 181 CD PRO A 13 6.170 4.612 5.005 1.00 1.71 C ATOM 0 HA PRO A 13 3.771 5.580 3.141 1.00 1.29 H new ATOM 0 HB2 PRO A 13 5.027 7.206 5.377 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.441 6.460 5.355 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.377 5.396 6.839 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.272 4.348 5.972 1.00 2.35 H new ATOM 0 HD2 PRO A 13 7.109 5.104 5.259 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.325 3.541 5.137 1.00 1.71 H new ATOM 189 N ALA A 14 6.235 7.696 3.119 1.00 1.33 N ATOM 190 CA ALA A 14 6.703 8.959 2.538 1.00 1.64 C ATOM 191 C ALA A 14 6.677 8.892 1.034 1.00 1.58 C ATOM 192 O ALA A 14 6.276 9.777 0.274 1.00 1.81 O ATOM 193 CB ALA A 14 8.102 9.301 3.036 1.00 2.17 C ATOM 0 H ALA A 14 6.905 7.246 3.743 1.00 1.33 H new ATOM 0 HA ALA A 14 6.026 9.751 2.859 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.427 10.242 2.591 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.088 9.399 4.122 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.793 8.508 2.752 1.00 2.17 H new ATOM 199 N GLN A 15 7.129 7.747 0.546 1.00 1.44 N ATOM 200 CA GLN A 15 7.155 7.482 -0.885 1.00 1.44 C ATOM 201 C GLN A 15 6.151 6.413 -1.213 1.00 1.09 C ATOM 202 O GLN A 15 6.338 5.463 -1.977 1.00 1.16 O ATOM 203 CB GLN A 15 8.553 7.052 -1.332 1.00 1.84 C ATOM 204 CG GLN A 15 9.625 8.095 -1.065 1.00 2.46 C ATOM 205 CD GLN A 15 11.004 7.636 -1.492 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.312 6.440 -1.474 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.846 8.580 -1.873 1.00 3.57 N ATOM 0 H GLN A 15 7.484 6.984 1.122 1.00 1.44 H new ATOM 0 HA GLN A 15 6.897 8.397 -1.419 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.821 6.128 -0.819 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.532 6.830 -2.399 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.372 9.014 -1.594 1.00 2.46 H new ATOM 0 HG3 GLN A 15 9.638 8.333 -0.001 1.00 2.46 H new ATOM 0 HE21 GLN A 15 11.551 9.557 -1.873 1.00 3.57 H new ATOM 0 HE22 GLN A 15 12.791 8.332 -2.167 1.00 3.57 H new ATOM 216 N ASN A 16 4.989 6.563 -0.570 1.00 0.85 N ATOM 217 CA ASN A 16 3.866 5.635 -0.748 1.00 0.74 C ATOM 218 C ASN A 16 3.511 5.518 -2.208 1.00 0.63 C ATOM 219 O ASN A 16 3.044 6.418 -2.914 1.00 0.65 O ATOM 220 CB ASN A 16 2.640 6.102 0.049 1.00 0.93 C ATOM 221 CG ASN A 16 1.456 5.155 -0.079 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.619 3.946 -0.247 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.252 5.703 -0.006 1.00 1.28 N ATOM 0 H ASN A 16 4.800 7.324 0.083 1.00 0.85 H new ATOM 0 HA ASN A 16 4.172 4.658 -0.375 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.911 6.197 1.100 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.345 7.093 -0.295 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.580 5.119 -0.090 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.157 6.709 0.134 1.00 1.28 H new ATOM 230 N PRO A 17 3.747 4.308 -2.744 1.00 0.65 N ATOM 231 CA PRO A 17 3.494 3.996 -4.153 1.00 0.61 C ATOM 232 C PRO A 17 2.037 3.741 -4.431 1.00 0.60 C ATOM 233 O PRO A 17 1.508 3.706 -5.542 1.00 0.86 O ATOM 234 CB PRO A 17 4.306 2.721 -4.363 1.00 0.79 C ATOM 235 CG PRO A 17 4.263 2.041 -3.039 1.00 0.94 C ATOM 236 CD PRO A 17 4.294 3.141 -2.015 1.00 0.84 C ATOM 0 HA PRO A 17 3.767 4.817 -4.816 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.874 2.097 -5.146 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.330 2.945 -4.663 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.361 1.438 -2.938 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.112 1.368 -2.917 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.690 2.894 -1.142 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.307 3.329 -1.659 1.00 0.84 H new ATOM 244 N CYS A 18 1.315 3.559 -3.330 1.00 0.52 N ATOM 245 CA CYS A 18 -0.092 3.187 -3.378 1.00 0.52 C ATOM 246 C CYS A 18 -0.942 4.381 -3.693 1.00 0.44 C ATOM 247 O CYS A 18 -0.700 5.553 -3.379 1.00 0.49 O ATOM 248 CB CYS A 18 -0.522 2.576 -2.047 1.00 0.71 C ATOM 249 SG CYS A 18 0.285 0.994 -1.672 1.00 1.03 S ATOM 0 H CYS A 18 1.687 3.665 -2.386 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.225 2.447 -4.167 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.304 3.283 -1.246 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.602 2.429 -2.058 1.00 0.71 H new ATOM 254 N CYS A 19 -2.029 4.064 -4.385 1.00 0.43 N ATOM 255 CA CYS A 19 -3.016 5.056 -4.789 1.00 0.44 C ATOM 256 C CYS A 19 -3.701 5.617 -3.564 1.00 0.40 C ATOM 257 O CYS A 19 -3.706 5.104 -2.437 1.00 0.41 O ATOM 258 CB CYS A 19 -4.040 4.413 -5.729 1.00 0.56 C ATOM 259 SG CYS A 19 -3.309 3.558 -7.168 1.00 1.12 S ATOM 0 H CYS A 19 -2.251 3.113 -4.681 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.520 5.870 -5.318 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.637 3.699 -5.162 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -4.721 5.185 -6.088 1.00 0.56 H new ATOM 264 N ARG A 20 -4.332 6.772 -3.784 1.00 0.50 N ATOM 265 CA ARG A 20 -5.001 7.508 -2.713 1.00 0.57 C ATOM 266 C ARG A 20 -6.100 6.669 -2.115 1.00 0.49 C ATOM 267 O ARG A 20 -7.078 6.210 -2.714 1.00 0.63 O ATOM 268 CB ARG A 20 -5.569 8.833 -3.233 1.00 0.81 C ATOM 269 CG ARG A 20 -6.684 8.664 -4.242 1.00 1.60 C ATOM 270 CD ARG A 20 -7.187 9.998 -4.754 1.00 2.27 C ATOM 271 NE ARG A 20 -8.337 9.829 -5.637 1.00 2.90 N ATOM 272 CZ ARG A 20 -8.370 10.243 -6.898 1.00 3.86 C ATOM 273 NH1 ARG A 20 -7.304 10.829 -7.431 1.00 4.34 N ATOM 274 NH2 ARG A 20 -9.463 10.060 -7.630 1.00 4.72 N ATOM 0 H ARG A 20 -4.393 7.218 -4.699 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.266 7.732 -1.940 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.940 9.415 -2.389 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.764 9.409 -3.688 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -6.328 8.064 -5.080 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -7.508 8.116 -3.785 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -7.463 10.632 -3.912 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -6.387 10.509 -5.289 1.00 2.27 H new ATOM 0 HE ARG A 20 -9.165 9.365 -5.263 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -6.461 10.961 -6.872 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -7.328 11.148 -8.400 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -10.278 9.601 -7.223 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -9.487 10.378 -8.599 1.00 4.72 H new ATOM 288 N GLY A 21 -5.928 6.430 -0.826 1.00 0.42 N ATOM 289 CA GLY A 21 -6.878 5.626 -0.091 1.00 0.43 C ATOM 290 C GLY A 21 -6.383 4.213 0.107 1.00 0.40 C ATOM 291 O GLY A 21 -7.042 3.410 0.763 1.00 0.55 O ATOM 0 H GLY A 21 -5.145 6.780 -0.274 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.067 6.084 0.880 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.828 5.607 -0.625 1.00 0.43 H new ATOM 295 N LEU A 22 -5.234 3.907 -0.487 1.00 0.31 N ATOM 296 CA LEU A 22 -4.591 2.616 -0.303 1.00 0.33 C ATOM 297 C LEU A 22 -3.468 2.758 0.687 1.00 0.39 C ATOM 298 O LEU A 22 -2.624 3.663 0.705 1.00 0.50 O ATOM 299 CB LEU A 22 -4.057 2.068 -1.632 1.00 0.38 C ATOM 300 CG LEU A 22 -5.113 1.556 -2.622 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.915 0.413 -2.015 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.042 2.675 -3.067 1.00 1.15 C ATOM 0 H LEU A 22 -4.728 4.543 -1.104 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.329 1.909 0.076 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.480 2.853 -2.121 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.366 1.253 -1.415 1.00 0.38 H new ATOM 0 HG LEU A 22 -4.587 1.183 -3.501 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.657 0.067 -2.735 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -5.244 -0.408 -1.762 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -6.419 0.761 -1.113 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.778 2.280 -3.767 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.554 3.090 -2.199 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.461 3.458 -3.554 1.00 1.15 H new ATOM 314 N GLN A 23 -3.444 1.789 1.592 1.00 0.43 N ATOM 315 CA GLN A 23 -2.475 1.752 2.676 1.00 0.54 C ATOM 316 C GLN A 23 -1.533 0.604 2.461 1.00 0.41 C ATOM 317 O GLN A 23 -1.820 -0.593 2.547 1.00 0.42 O ATOM 318 CB GLN A 23 -3.198 1.605 4.020 1.00 0.76 C ATOM 319 CG GLN A 23 -2.283 1.537 5.237 1.00 1.45 C ATOM 320 CD GLN A 23 -1.381 2.751 5.375 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.772 3.769 5.941 1.00 2.66 O ATOM 322 NE2 GLN A 23 -0.151 2.635 4.897 1.00 2.84 N ATOM 0 H GLN A 23 -4.097 1.006 1.594 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.907 2.682 2.689 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.880 2.446 4.143 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.808 0.702 3.991 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -2.891 1.440 6.136 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -1.667 0.640 5.171 1.00 1.45 H new ATOM 0 HE21 GLN A 23 0.137 1.773 4.433 1.00 2.84 H new ATOM 0 HE22 GLN A 23 0.508 3.407 4.993 1.00 2.84 H new ATOM 331 N CYS A 24 -0.301 0.981 2.140 1.00 0.46 N ATOM 332 CA CYS A 24 0.765 0.013 1.956 1.00 0.44 C ATOM 333 C CYS A 24 1.213 -0.485 3.302 1.00 0.40 C ATOM 334 O CYS A 24 1.486 0.216 4.277 1.00 0.57 O ATOM 335 CB CYS A 24 1.943 0.634 1.197 1.00 0.61 C ATOM 336 SG CYS A 24 3.411 -0.440 1.107 1.00 1.14 S ATOM 0 H CYS A 24 -0.019 1.952 2.002 1.00 0.46 H new ATOM 0 HA CYS A 24 0.391 -0.821 1.363 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.622 0.879 0.185 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.220 1.571 1.679 1.00 0.61 H new ATOM 341 N ARG A 25 1.256 -1.804 3.383 1.00 0.35 N ATOM 342 CA ARG A 25 1.762 -2.503 4.552 1.00 0.45 C ATOM 343 C ARG A 25 2.960 -3.289 4.105 1.00 0.43 C ATOM 344 O ARG A 25 3.080 -3.813 2.999 1.00 0.56 O ATOM 345 CB ARG A 25 0.685 -3.438 5.116 1.00 0.57 C ATOM 346 CG ARG A 25 1.003 -3.999 6.496 1.00 1.37 C ATOM 347 CD ARG A 25 0.919 -2.924 7.569 1.00 1.70 C ATOM 348 NE ARG A 25 -0.402 -2.298 7.610 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.628 -1.056 8.032 1.00 2.97 C ATOM 350 NH1 ARG A 25 0.369 -0.328 8.524 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.856 -0.551 7.979 1.00 3.76 N ATOM 0 H ARG A 25 0.940 -2.423 2.636 1.00 0.35 H new ATOM 0 HA ARG A 25 2.033 -1.802 5.341 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.260 -2.897 5.165 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.541 -4.267 4.424 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.307 -4.804 6.731 1.00 1.37 H new ATOM 0 HG3 ARG A 25 2.003 -4.433 6.492 1.00 1.37 H new ATOM 0 HD2 ARG A 25 1.143 -3.363 8.541 1.00 1.70 H new ATOM 0 HD3 ARG A 25 1.676 -2.163 7.381 1.00 1.70 H new ATOM 0 HE ARG A 25 -1.201 -2.848 7.295 1.00 2.29 H new ATOM 0 HH11 ARG A 25 1.309 -0.721 8.579 1.00 3.32 H new ATOM 0 HH12 ARG A 25 0.195 0.624 8.847 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.624 -1.115 7.615 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -2.030 0.401 8.302 1.00 3.76 H new ATOM 365 N TYR A 26 3.942 -3.375 5.004 1.00 0.57 N ATOM 366 CA TYR A 26 5.188 -4.086 4.706 1.00 0.66 C ATOM 367 C TYR A 26 4.883 -5.503 4.289 1.00 0.54 C ATOM 368 O TYR A 26 4.650 -6.456 5.038 1.00 0.68 O ATOM 369 CB TYR A 26 6.156 -4.046 5.901 1.00 0.94 C ATOM 370 CG TYR A 26 5.585 -4.548 7.212 1.00 1.57 C ATOM 371 CD1 TYR A 26 4.723 -3.760 7.965 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.928 -5.800 7.707 1.00 2.25 C ATOM 373 CE1 TYR A 26 4.217 -4.206 9.169 1.00 3.40 C ATOM 374 CE2 TYR A 26 5.424 -6.253 8.909 1.00 3.35 C ATOM 375 CZ TYR A 26 4.569 -5.453 9.636 1.00 3.83 C ATOM 376 OH TYR A 26 4.065 -5.898 10.835 1.00 5.02 O ATOM 0 H TYR A 26 3.901 -2.965 5.937 1.00 0.57 H new ATOM 0 HA TYR A 26 5.686 -3.582 3.878 1.00 0.66 H new ATOM 0 HB2 TYR A 26 7.036 -4.641 5.655 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.494 -3.019 6.040 1.00 0.94 H new ATOM 0 HD1 TYR A 26 4.444 -2.782 7.602 1.00 2.34 H new ATOM 0 HD2 TYR A 26 6.600 -6.429 7.142 1.00 2.25 H new ATOM 0 HE1 TYR A 26 3.549 -3.581 9.742 1.00 3.40 H new ATOM 0 HE2 TYR A 26 5.698 -7.230 9.278 1.00 3.35 H new ATOM 0 HH TYR A 26 4.409 -6.797 11.021 1.00 5.02 H new ATOM 386 N GLY A 27 4.855 -5.649 2.972 1.00 0.43 N ATOM 387 CA GLY A 27 4.494 -6.901 2.350 1.00 0.42 C ATOM 388 C GLY A 27 3.505 -6.687 1.223 1.00 0.34 C ATOM 389 O GLY A 27 3.758 -7.080 0.083 1.00 0.39 O ATOM 0 H GLY A 27 5.082 -4.904 2.314 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.389 -7.390 1.964 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.062 -7.569 3.095 1.00 0.42 H new ATOM 393 N LYS A 28 2.407 -6.001 1.528 1.00 0.32 N ATOM 394 CA LYS A 28 1.333 -5.793 0.562 1.00 0.38 C ATOM 395 C LYS A 28 0.627 -4.496 0.851 1.00 0.29 C ATOM 396 O LYS A 28 0.555 -3.933 1.944 1.00 0.28 O ATOM 397 CB LYS A 28 0.325 -6.947 0.613 1.00 0.60 C ATOM 398 CG LYS A 28 -0.448 -7.022 1.920 1.00 0.68 C ATOM 399 CD LYS A 28 -1.532 -8.087 1.875 1.00 1.17 C ATOM 400 CE LYS A 28 -0.950 -9.486 1.769 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.029 -9.787 2.896 1.00 2.20 N ATOM 0 H LYS A 28 2.238 -5.578 2.441 1.00 0.32 H new ATOM 0 HA LYS A 28 1.772 -5.756 -0.435 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.380 -6.839 -0.211 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.854 -7.888 0.459 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.240 -7.238 2.737 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.899 -6.053 2.131 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -2.147 -8.017 2.772 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -2.188 -7.901 1.024 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.759 -10.216 1.756 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -0.414 -9.586 0.825 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 0.148 -10.811 2.936 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 0.871 -9.286 2.752 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -0.460 -9.475 3.790 1.00 2.20 H new ATOM 415 N CYS A 29 0.056 -3.967 -0.217 1.00 0.32 N ATOM 416 CA CYS A 29 -0.748 -2.761 -0.150 1.00 0.33 C ATOM 417 C CYS A 29 -2.192 -3.162 -0.043 1.00 0.34 C ATOM 418 O CYS A 29 -2.755 -3.993 -0.754 1.00 0.52 O ATOM 419 CB CYS A 29 -0.519 -1.908 -1.397 1.00 0.48 C ATOM 420 SG CYS A 29 -1.273 -0.255 -1.319 1.00 0.95 S ATOM 0 H CYS A 29 0.137 -4.362 -1.154 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.465 -2.168 0.720 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.554 -1.798 -1.556 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.918 -2.436 -2.263 1.00 0.48 H new ATOM 425 N LEU A 30 -2.854 -2.548 0.931 1.00 0.32 N ATOM 426 CA LEU A 30 -4.241 -2.872 1.242 1.00 0.38 C ATOM 427 C LEU A 30 -5.085 -1.630 1.199 1.00 0.33 C ATOM 428 O LEU A 30 -4.677 -0.474 1.049 1.00 0.45 O ATOM 429 CB LEU A 30 -4.335 -3.526 2.624 1.00 0.53 C ATOM 430 CG LEU A 30 -3.684 -4.907 2.740 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.749 -5.402 4.177 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.366 -5.898 1.806 1.00 1.19 C ATOM 0 H LEU A 30 -2.450 -1.820 1.521 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.612 -3.575 0.496 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.872 -2.862 3.354 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.387 -3.615 2.895 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.637 -4.822 2.448 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.283 -6.385 4.245 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -3.221 -4.704 4.826 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.790 -5.472 4.491 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.891 -6.874 1.901 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.420 -5.980 2.070 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.276 -5.550 0.777 1.00 1.19 H new ATOM 444 N VAL A 31 -6.383 -1.879 1.331 1.00 0.44 N ATOM 445 CA VAL A 31 -7.375 -0.816 1.365 1.00 0.51 C ATOM 446 C VAL A 31 -7.370 -0.194 2.733 1.00 0.58 C ATOM 447 O VAL A 31 -7.702 -0.753 3.778 1.00 0.86 O ATOM 448 CB VAL A 31 -8.795 -1.333 1.028 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.796 -0.186 1.013 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.803 -2.061 -0.309 1.00 1.54 C ATOM 0 H VAL A 31 -6.773 -2.817 1.417 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.112 -0.078 0.607 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.090 -2.039 1.805 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.787 -0.571 0.774 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.818 0.290 1.993 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.500 0.545 0.261 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.811 -2.415 -0.524 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.482 -1.379 -1.096 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.122 -2.911 -0.265 1.00 1.54 H new ATOM 460 N GLN A 32 -6.933 1.060 2.737 1.00 0.61 N ATOM 461 CA GLN A 32 -6.817 1.840 3.965 1.00 0.89 C ATOM 462 C GLN A 32 -8.171 1.975 4.612 1.00 1.12 C ATOM 463 O GLN A 32 -9.178 2.478 4.100 1.00 1.44 O ATOM 464 CB GLN A 32 -6.228 3.219 3.674 1.00 1.14 C ATOM 465 CG GLN A 32 -5.738 3.946 4.917 1.00 1.54 C ATOM 466 CD GLN A 32 -5.217 5.338 4.617 1.00 2.11 C ATOM 467 OE1 GLN A 32 -4.734 5.615 3.518 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.296 6.219 5.601 1.00 2.71 N ATOM 0 H GLN A 32 -6.651 1.563 1.896 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.145 1.321 4.648 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.398 3.110 2.976 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.983 3.830 3.179 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -6.554 4.016 5.637 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -4.948 3.361 5.387 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -5.703 5.949 6.496 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.949 7.169 5.464 1.00 2.71 H new ATOM 477 N VAL A 33 -8.203 1.485 5.845 1.00 1.59 N ATOM 478 CA VAL A 33 -9.423 1.432 6.640 1.00 2.06 C ATOM 479 C VAL A 33 -9.515 2.664 7.500 1.00 2.56 C ATOM 480 O VAL A 33 -10.550 3.271 7.798 1.00 3.36 O ATOM 481 CB VAL A 33 -9.449 0.162 7.529 1.00 2.90 C ATOM 482 CG1 VAL A 33 -10.717 0.093 8.364 1.00 3.48 C ATOM 483 CG2 VAL A 33 -9.312 -1.089 6.672 1.00 3.45 C ATOM 0 H VAL A 33 -7.382 1.113 6.323 1.00 1.59 H new ATOM 0 HA VAL A 33 -10.278 1.392 5.965 1.00 2.06 H new ATOM 0 HB VAL A 33 -8.602 0.218 8.212 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -10.702 -0.810 8.975 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -10.775 0.968 9.011 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -11.585 0.071 7.706 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -9.332 -1.972 7.311 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -10.138 -1.136 5.962 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -8.368 -1.056 6.128 1.00 3.45 H new HETATM 493 N HSL A 34 -8.333 3.089 7.923 1.00 2.62 N HETATM 494 CA HSL A 34 -7.951 4.142 8.779 1.00 3.49 C HETATM 495 C HSL A 34 -6.972 5.183 8.239 1.00 3.98 C HETATM 496 O HSL A 34 -6.792 5.386 7.032 1.00 4.33 O HETATM 497 CB HSL A 34 -7.515 3.852 10.193 1.00 4.03 C HETATM 498 CG HSL A 34 -6.690 5.002 10.708 1.00 4.92 C HETATM 499 OD HSL A 34 -6.329 5.851 9.467 1.00 4.86 O HETATM 0 HG3 HSL A 34 -7.250 5.590 11.435 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -5.792 4.644 11.212 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -8.386 3.701 10.830 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -6.934 2.930 10.224 1.00 4.03 H new HETATM 0 HA HSL A 34 -8.966 4.539 8.814 1.00 3.49 H new TER 506 HSL A 34