USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, 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 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 HD1:sc= -0.986 K(o=-0.99,f=-0.22) 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 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.131 K(o=0.13,f=-2.2) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot -73:sc= 0.219 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0529) USER MOD Single : A 32 GLN : amide:sc= -1.52! C(o=-1.5!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.764 3.640 -12.918 1.00 2.15 N ATOM 2 CA ALA A 1 0.334 2.401 -12.238 1.00 1.72 C ATOM 3 C ALA A 1 0.687 2.452 -10.779 1.00 1.26 C ATOM 4 O ALA A 1 1.769 2.135 -10.280 1.00 1.25 O ATOM 5 CB ALA A 1 0.961 1.187 -12.902 1.00 2.03 C ATOM 0 H1 ALA A 1 0.512 3.588 -13.926 1.00 2.15 H new ATOM 0 H2 ALA A 1 0.289 4.457 -12.484 1.00 2.15 H new ATOM 0 H3 ALA A 1 1.794 3.748 -12.824 1.00 2.15 H new ATOM 0 HA ALA A 1 -0.749 2.316 -12.323 1.00 1.72 H new ATOM 0 HB1 ALA A 1 0.634 0.282 -12.389 1.00 2.03 H new ATOM 0 HB2 ALA A 1 0.652 1.144 -13.946 1.00 2.03 H new ATOM 0 HB3 ALA A 1 2.047 1.263 -12.847 1.00 2.03 H new ATOM 13 N CYS A 2 -0.300 2.913 -10.020 1.00 1.05 N ATOM 14 CA CYS A 2 -0.182 3.006 -8.573 1.00 0.76 C ATOM 15 C CYS A 2 -0.299 1.632 -7.971 1.00 0.64 C ATOM 16 O CYS A 2 -0.745 0.627 -8.538 1.00 0.82 O ATOM 17 CB CYS A 2 -1.290 3.900 -8.008 1.00 0.94 C ATOM 18 SG CYS A 2 -2.965 3.188 -8.174 1.00 0.92 S ATOM 0 H CYS A 2 -1.197 3.230 -10.388 1.00 1.05 H new ATOM 0 HA CYS A 2 0.787 3.438 -8.325 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.089 4.091 -6.954 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.262 4.863 -8.517 1.00 0.94 H new ATOM 23 N GLY A 3 0.142 1.559 -6.721 1.00 0.51 N ATOM 24 CA GLY A 3 -0.066 0.360 -5.937 1.00 0.60 C ATOM 25 C GLY A 3 -1.539 0.147 -5.649 1.00 0.51 C ATOM 26 O GLY A 3 -2.285 1.121 -5.473 1.00 0.55 O ATOM 0 H GLY A 3 0.639 2.308 -6.238 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.332 -0.502 -6.472 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.484 0.435 -4.999 1.00 0.60 H new ATOM 30 N ILE A 4 -1.960 -1.111 -5.616 1.00 0.46 N ATOM 31 CA ILE A 4 -3.357 -1.452 -5.378 1.00 0.44 C ATOM 32 C ILE A 4 -3.476 -2.440 -4.240 1.00 0.39 C ATOM 33 O ILE A 4 -2.547 -2.913 -3.584 1.00 0.41 O ATOM 34 CB ILE A 4 -4.031 -2.033 -6.645 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.241 -3.233 -7.169 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.164 -0.962 -7.720 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.896 -3.932 -8.342 1.00 0.75 C ATOM 0 H ILE A 4 -1.350 -1.917 -5.752 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.873 -0.529 -5.112 1.00 0.44 H new ATOM 0 HB ILE A 4 -5.032 -2.373 -6.379 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.247 -2.900 -7.466 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -3.108 -3.950 -6.359 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.640 -1.389 -8.603 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.772 -0.140 -7.342 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.175 -0.589 -7.986 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -3.277 -4.772 -8.657 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.879 -4.297 -8.045 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -4.004 -3.231 -9.169 1.00 0.75 H new ATOM 49 N LEU A 5 -4.745 -2.800 -4.013 1.00 0.45 N ATOM 50 CA LEU A 5 -5.212 -3.515 -2.810 1.00 0.57 C ATOM 51 C LEU A 5 -4.497 -4.825 -2.544 1.00 0.54 C ATOM 52 O LEU A 5 -4.627 -5.500 -1.521 1.00 0.78 O ATOM 53 CB LEU A 5 -6.719 -3.789 -2.918 1.00 0.72 C ATOM 54 CG LEU A 5 -7.135 -4.751 -4.040 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.540 -5.273 -3.804 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.055 -4.077 -5.408 1.00 1.25 C ATOM 0 H LEU A 5 -5.496 -2.600 -4.673 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.984 -2.857 -1.972 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.066 -4.194 -1.968 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.234 -2.840 -3.067 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.438 -5.589 -4.029 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.816 -5.953 -4.610 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.576 -5.804 -2.853 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.239 -4.437 -3.779 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.356 -4.785 -6.180 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.720 -3.214 -5.428 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.032 -3.751 -5.594 1.00 1.25 H new ATOM 68 N HIS A 6 -3.701 -5.252 -3.515 1.00 0.45 N ATOM 69 CA HIS A 6 -2.944 -6.494 -3.368 1.00 0.63 C ATOM 70 C HIS A 6 -1.628 -6.396 -4.089 1.00 0.57 C ATOM 71 O HIS A 6 -1.050 -7.316 -4.664 1.00 0.79 O ATOM 72 CB HIS A 6 -3.746 -7.721 -3.847 1.00 0.86 C ATOM 73 CG HIS A 6 -4.227 -7.659 -5.268 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.446 -7.996 -6.355 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.430 -7.302 -5.773 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.152 -7.845 -7.461 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.355 -7.426 -7.133 1.00 1.17 N ATOM 0 H HIS A 6 -3.562 -4.767 -4.402 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.750 -6.636 -2.305 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.125 -8.609 -3.730 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.609 -7.848 -3.194 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -6.291 -6.979 -5.207 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -3.801 -8.034 -8.465 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -6.111 -7.226 -7.788 1.00 1.17 H new ATOM 86 N ASP A 7 -1.093 -5.184 -4.062 1.00 0.37 N ATOM 87 CA ASP A 7 0.228 -4.934 -4.625 1.00 0.33 C ATOM 88 C ASP A 7 1.249 -5.122 -3.546 1.00 0.31 C ATOM 89 O ASP A 7 1.343 -4.439 -2.520 1.00 0.44 O ATOM 90 CB ASP A 7 0.335 -3.524 -5.212 1.00 0.39 C ATOM 91 CG ASP A 7 1.690 -3.265 -5.851 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.615 -2.823 -5.145 1.00 0.97 O ATOM 93 OD2 ASP A 7 1.836 -3.509 -7.069 1.00 0.96 O ATOM 0 H ASP A 7 -1.548 -4.364 -3.660 1.00 0.37 H new ATOM 0 HA ASP A 7 0.402 -5.637 -5.440 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.448 -3.383 -5.957 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.161 -2.791 -4.424 1.00 0.39 H new ATOM 98 N ASN A 8 2.064 -6.150 -3.769 1.00 0.37 N ATOM 99 CA ASN A 8 3.153 -6.497 -2.858 1.00 0.39 C ATOM 100 C ASN A 8 4.105 -5.341 -2.785 1.00 0.41 C ATOM 101 O ASN A 8 4.855 -4.957 -3.689 1.00 0.57 O ATOM 102 CB ASN A 8 3.875 -7.769 -3.317 1.00 0.55 C ATOM 103 CG ASN A 8 2.996 -9.004 -3.217 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.959 -9.670 -2.182 1.00 2.09 O ATOM 105 ND2 ASN A 8 2.283 -9.323 -4.287 1.00 2.19 N ATOM 0 H ASN A 8 1.990 -6.763 -4.581 1.00 0.37 H new ATOM 0 HA ASN A 8 2.744 -6.699 -1.868 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.205 -7.644 -4.348 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.770 -7.914 -2.712 1.00 0.55 H new ATOM 0 HD21 ASN A 8 1.678 -10.144 -4.271 1.00 2.19 H new ATOM 0 HD22 ASN A 8 2.339 -8.748 -5.127 1.00 2.19 H new ATOM 112 N CYS A 9 4.100 -4.738 -1.609 1.00 0.34 N ATOM 113 CA CYS A 9 4.668 -3.414 -1.429 1.00 0.41 C ATOM 114 C CYS A 9 5.300 -3.311 -0.068 1.00 0.44 C ATOM 115 O CYS A 9 4.879 -3.833 0.970 1.00 0.62 O ATOM 116 CB CYS A 9 3.555 -2.370 -1.593 1.00 0.59 C ATOM 117 SG CYS A 9 4.113 -0.636 -1.658 1.00 1.11 S ATOM 0 H CYS A 9 3.707 -5.147 -0.761 1.00 0.34 H new ATOM 0 HA CYS A 9 5.440 -3.233 -2.177 1.00 0.41 H new ATOM 0 HB2 CYS A 9 3.004 -2.591 -2.507 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.854 -2.478 -0.765 1.00 0.59 H new ATOM 122 N VAL A 10 6.420 -2.597 -0.066 1.00 0.51 N ATOM 123 CA VAL A 10 7.159 -2.321 1.158 1.00 0.66 C ATOM 124 C VAL A 10 6.516 -1.154 1.869 1.00 0.62 C ATOM 125 O VAL A 10 5.943 -0.202 1.329 1.00 0.93 O ATOM 126 CB VAL A 10 8.650 -2.020 0.860 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.795 -0.825 -0.067 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.432 -1.802 2.146 1.00 1.52 C ATOM 0 H VAL A 10 6.838 -2.197 -0.906 1.00 0.51 H new ATOM 0 HA VAL A 10 7.126 -3.204 1.796 1.00 0.66 H new ATOM 0 HB VAL A 10 9.067 -2.891 0.354 1.00 0.93 H new ATOM 0 HG11 VAL A 10 9.852 -0.638 -0.258 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.287 -1.032 -1.009 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.350 0.054 0.400 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.475 -1.593 1.907 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.008 -0.958 2.691 1.00 1.52 H new ATOM 0 HG23 VAL A 10 9.374 -2.698 2.763 1.00 1.52 H new ATOM 138 N TYR A 11 6.597 -1.224 3.195 1.00 0.92 N ATOM 139 CA TYR A 11 5.986 -0.220 4.060 1.00 1.15 C ATOM 140 C TYR A 11 6.769 1.069 3.980 1.00 1.00 C ATOM 141 O TYR A 11 7.613 1.462 4.791 1.00 1.61 O ATOM 142 CB TYR A 11 5.916 -0.729 5.505 1.00 1.97 C ATOM 143 CG TYR A 11 5.146 0.176 6.447 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.758 0.140 6.501 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.808 1.072 7.278 1.00 2.90 C ATOM 146 CE1 TYR A 11 3.053 0.965 7.354 1.00 4.26 C ATOM 147 CE2 TYR A 11 5.110 1.900 8.137 1.00 3.82 C ATOM 148 CZ TYR A 11 3.730 1.831 8.179 1.00 4.46 C ATOM 149 OH TYR A 11 3.035 2.663 9.028 1.00 5.54 O ATOM 0 H TYR A 11 7.082 -1.969 3.695 1.00 0.92 H new ATOM 0 HA TYR A 11 4.968 -0.030 3.721 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.453 -1.716 5.509 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.930 -0.851 5.885 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.221 -0.546 5.864 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.887 1.122 7.252 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.974 0.930 7.373 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.639 2.596 8.771 1.00 3.82 H new ATOM 0 HH TYR A 11 3.667 3.209 9.541 1.00 5.54 H new ATOM 159 N VAL A 12 6.491 1.779 2.894 1.00 0.59 N ATOM 160 CA VAL A 12 7.055 3.104 2.660 1.00 0.92 C ATOM 161 C VAL A 12 5.937 4.090 2.408 1.00 0.73 C ATOM 162 O VAL A 12 5.556 4.488 1.309 1.00 1.16 O ATOM 163 CB VAL A 12 8.054 3.114 1.474 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.331 2.374 1.842 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.432 2.505 0.222 1.00 2.45 C ATOM 0 H VAL A 12 5.870 1.455 2.152 1.00 0.59 H new ATOM 0 HA VAL A 12 7.612 3.392 3.551 1.00 0.92 H new ATOM 0 HB VAL A 12 8.302 4.153 1.258 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.019 2.392 0.997 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.798 2.858 2.700 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.093 1.340 2.094 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.157 2.526 -0.592 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.144 1.473 0.424 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.550 3.079 -0.062 1.00 2.45 H new ATOM 175 N PRO A 13 5.325 4.550 3.515 1.00 1.01 N ATOM 176 CA PRO A 13 4.157 5.438 3.464 1.00 1.29 C ATOM 177 C PRO A 13 4.505 6.829 2.999 1.00 1.09 C ATOM 178 O PRO A 13 3.817 7.537 2.258 1.00 1.07 O ATOM 179 CB PRO A 13 3.654 5.473 4.916 1.00 2.06 C ATOM 180 CG PRO A 13 4.419 4.413 5.640 1.00 2.35 C ATOM 181 CD PRO A 13 5.713 4.252 4.898 1.00 1.71 C ATOM 0 HA PRO A 13 3.415 5.076 2.752 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.823 6.452 5.364 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.582 5.282 4.963 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.597 4.700 6.676 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.862 3.476 5.660 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.478 4.938 5.262 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.116 3.244 4.998 1.00 1.71 H new ATOM 189 N ALA A 14 5.686 7.257 3.448 1.00 1.33 N ATOM 190 CA ALA A 14 6.174 8.614 3.190 1.00 1.64 C ATOM 191 C ALA A 14 6.370 8.834 1.712 1.00 1.58 C ATOM 192 O ALA A 14 6.318 9.918 1.124 1.00 1.81 O ATOM 193 CB ALA A 14 7.467 8.868 3.952 1.00 2.17 C ATOM 0 H ALA A 14 6.326 6.681 3.995 1.00 1.33 H new ATOM 0 HA ALA A 14 5.426 9.324 3.542 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.816 9.881 3.749 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.288 8.753 5.021 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.224 8.152 3.632 1.00 2.17 H new ATOM 199 N GLN A 15 6.619 7.719 1.042 1.00 1.44 N ATOM 200 CA GLN A 15 6.771 7.705 -0.405 1.00 1.44 C ATOM 201 C GLN A 15 5.883 6.636 -0.982 1.00 1.09 C ATOM 202 O GLN A 15 6.190 5.850 -1.876 1.00 1.16 O ATOM 203 CB GLN A 15 8.234 7.450 -0.789 1.00 1.84 C ATOM 204 CG GLN A 15 9.201 8.508 -0.278 1.00 2.46 C ATOM 205 CD GLN A 15 10.644 8.189 -0.619 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.343 7.519 0.143 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.104 8.668 -1.761 1.00 3.57 N ATOM 0 H GLN A 15 6.721 6.804 1.482 1.00 1.44 H new ATOM 0 HA GLN A 15 6.481 8.675 -0.809 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.537 6.478 -0.400 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.310 7.397 -1.875 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.935 9.475 -0.705 1.00 2.46 H new ATOM 0 HG3 GLN A 15 9.098 8.598 0.803 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.494 9.219 -2.366 1.00 3.57 H new ATOM 0 HE22 GLN A 15 12.069 8.487 -2.038 1.00 3.57 H new ATOM 216 N ASN A 16 4.673 6.595 -0.418 1.00 0.85 N ATOM 217 CA ASN A 16 3.664 5.602 -0.798 1.00 0.74 C ATOM 218 C ASN A 16 3.261 5.795 -2.239 1.00 0.63 C ATOM 219 O ASN A 16 2.631 6.756 -2.686 1.00 0.65 O ATOM 220 CB ASN A 16 2.433 5.727 0.109 1.00 0.93 C ATOM 221 CG ASN A 16 1.437 4.591 -0.071 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.813 3.457 -0.364 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.157 4.892 0.088 1.00 1.28 N ATOM 0 H ASN A 16 4.367 7.242 0.308 1.00 0.85 H new ATOM 0 HA ASN A 16 4.092 4.606 -0.680 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.758 5.755 1.149 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.934 6.674 -0.095 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.555 4.172 -0.033 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.117 5.844 0.331 1.00 1.28 H new ATOM 230 N PRO A 17 3.638 4.806 -3.073 1.00 0.65 N ATOM 231 CA PRO A 17 3.342 4.812 -4.503 1.00 0.61 C ATOM 232 C PRO A 17 2.034 4.126 -4.808 1.00 0.60 C ATOM 233 O PRO A 17 1.655 3.716 -5.910 1.00 0.86 O ATOM 234 CB PRO A 17 4.514 4.025 -5.078 1.00 0.79 C ATOM 235 CG PRO A 17 4.864 3.029 -4.015 1.00 0.94 C ATOM 236 CD PRO A 17 4.392 3.596 -2.694 1.00 0.84 C ATOM 0 HA PRO A 17 3.235 5.816 -4.914 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.239 3.530 -6.009 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.358 4.678 -5.301 1.00 0.79 H new ATOM 0 HG2 PRO A 17 4.386 2.070 -4.214 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.939 2.851 -3.994 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.763 2.886 -2.157 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.231 3.837 -2.041 1.00 0.84 H new ATOM 244 N CYS A 18 1.278 3.975 -3.736 1.00 0.52 N ATOM 245 CA CYS A 18 -0.014 3.320 -3.782 1.00 0.52 C ATOM 246 C CYS A 18 -1.086 4.376 -3.854 1.00 0.44 C ATOM 247 O CYS A 18 -1.013 5.510 -3.366 1.00 0.49 O ATOM 248 CB CYS A 18 -0.191 2.447 -2.541 1.00 0.71 C ATOM 249 SG CYS A 18 -1.512 1.210 -2.693 1.00 1.03 S ATOM 0 H CYS A 18 1.544 4.304 -2.808 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.085 2.679 -4.660 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.749 1.936 -2.331 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.404 3.088 -1.685 1.00 0.71 H new ATOM 254 N CYS A 19 -2.174 3.990 -4.521 1.00 0.43 N ATOM 255 CA CYS A 19 -3.296 4.899 -4.762 1.00 0.44 C ATOM 256 C CYS A 19 -3.908 5.367 -3.461 1.00 0.40 C ATOM 257 O CYS A 19 -3.878 4.770 -2.380 1.00 0.41 O ATOM 258 CB CYS A 19 -4.351 4.226 -5.644 1.00 0.56 C ATOM 259 SG CYS A 19 -4.196 4.616 -7.423 1.00 1.12 S ATOM 0 H CYS A 19 -2.303 3.054 -4.904 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.914 5.775 -5.286 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.284 3.146 -5.513 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.341 4.528 -5.302 1.00 0.56 H new ATOM 264 N ARG A 20 -4.512 6.551 -3.571 1.00 0.50 N ATOM 265 CA ARG A 20 -5.135 7.237 -2.439 1.00 0.57 C ATOM 266 C ARG A 20 -6.255 6.403 -1.884 1.00 0.49 C ATOM 267 O ARG A 20 -7.266 6.048 -2.494 1.00 0.63 O ATOM 268 CB ARG A 20 -5.663 8.605 -2.883 1.00 0.81 C ATOM 269 CG ARG A 20 -6.524 9.305 -1.847 1.00 1.60 C ATOM 270 CD ARG A 20 -7.141 10.583 -2.399 1.00 2.27 C ATOM 271 NE ARG A 20 -7.868 10.349 -3.649 1.00 2.90 N ATOM 272 CZ ARG A 20 -9.166 10.603 -3.824 1.00 3.86 C ATOM 273 NH1 ARG A 20 -9.914 11.002 -2.805 1.00 4.34 N ATOM 274 NH2 ARG A 20 -9.722 10.421 -5.014 1.00 4.72 N ATOM 0 H ARG A 20 -4.583 7.063 -4.451 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.388 7.384 -1.659 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -4.817 9.246 -3.129 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -6.244 8.479 -3.797 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -7.315 8.632 -1.516 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -5.920 9.541 -0.971 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -7.820 11.006 -1.659 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -6.356 11.320 -2.569 1.00 2.27 H new ATOM 0 HE ARG A 20 -7.347 9.966 -4.438 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -9.498 11.116 -1.881 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -10.906 11.195 -2.945 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -9.157 10.087 -5.795 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -10.714 10.615 -5.148 1.00 4.72 H new ATOM 288 N GLY A 21 -6.069 6.061 -0.619 1.00 0.42 N ATOM 289 CA GLY A 21 -7.018 5.216 0.073 1.00 0.43 C ATOM 290 C GLY A 21 -6.466 3.826 0.276 1.00 0.40 C ATOM 291 O GLY A 21 -7.150 2.937 0.781 1.00 0.55 O ATOM 0 H GLY A 21 -5.272 6.356 -0.056 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.264 5.657 1.039 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.945 5.162 -0.498 1.00 0.43 H new ATOM 295 N LEU A 22 -5.221 3.642 -0.145 1.00 0.31 N ATOM 296 CA LEU A 22 -4.527 2.380 0.023 1.00 0.33 C ATOM 297 C LEU A 22 -3.178 2.644 0.650 1.00 0.39 C ATOM 298 O LEU A 22 -2.428 3.589 0.381 1.00 0.50 O ATOM 299 CB LEU A 22 -4.366 1.662 -1.324 1.00 0.38 C ATOM 300 CG LEU A 22 -5.664 1.295 -2.055 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.283 2.506 -2.733 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.403 0.204 -3.072 1.00 1.15 C ATOM 0 H LEU A 22 -4.669 4.363 -0.610 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.111 1.730 0.674 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.770 2.296 -1.981 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.795 0.748 -1.159 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.372 0.929 -1.312 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.201 2.209 -3.241 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.512 3.265 -1.985 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.581 2.914 -3.461 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.332 -0.047 -3.583 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.671 0.553 -3.800 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.017 -0.681 -2.566 1.00 1.15 H new ATOM 314 N GLN A 23 -2.829 1.747 1.568 1.00 0.43 N ATOM 315 CA GLN A 23 -1.602 1.868 2.351 1.00 0.54 C ATOM 316 C GLN A 23 -0.746 0.640 2.180 1.00 0.41 C ATOM 317 O GLN A 23 -1.100 -0.523 2.401 1.00 0.42 O ATOM 318 CB GLN A 23 -1.936 2.060 3.833 1.00 0.76 C ATOM 319 CG GLN A 23 -0.721 2.017 4.749 1.00 1.45 C ATOM 320 CD GLN A 23 -1.089 2.143 6.214 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.362 1.148 6.886 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.092 3.366 6.722 1.00 2.84 N ATOM 0 H GLN A 23 -3.384 0.921 1.790 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.051 2.737 1.993 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.441 3.017 3.961 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.638 1.285 4.141 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -0.186 1.081 4.592 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.039 2.823 4.479 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -0.860 4.164 6.131 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -1.326 3.510 7.704 1.00 2.84 H new ATOM 331 N CYS A 24 0.485 0.910 1.743 1.00 0.46 N ATOM 332 CA CYS A 24 1.511 -0.123 1.611 1.00 0.44 C ATOM 333 C CYS A 24 1.963 -0.571 2.973 1.00 0.40 C ATOM 334 O CYS A 24 2.794 0.000 3.683 1.00 0.57 O ATOM 335 CB CYS A 24 2.718 0.395 0.821 1.00 0.61 C ATOM 336 SG CYS A 24 2.503 0.411 -0.988 1.00 1.14 S ATOM 0 H CYS A 24 0.796 1.843 1.473 1.00 0.46 H new ATOM 0 HA CYS A 24 1.076 -0.963 1.070 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.944 1.408 1.154 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.584 -0.221 1.064 1.00 0.61 H new ATOM 341 N ARG A 25 1.369 -1.682 3.393 1.00 0.35 N ATOM 342 CA ARG A 25 1.723 -2.299 4.661 1.00 0.45 C ATOM 343 C ARG A 25 2.651 -3.450 4.384 1.00 0.43 C ATOM 344 O ARG A 25 2.740 -4.046 3.312 1.00 0.56 O ATOM 345 CB ARG A 25 0.466 -2.758 5.415 1.00 0.57 C ATOM 346 CG ARG A 25 0.747 -3.235 6.836 1.00 1.37 C ATOM 347 CD ARG A 25 0.948 -4.743 6.911 1.00 1.70 C ATOM 348 NE ARG A 25 -0.321 -5.459 6.870 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.447 -6.754 6.593 1.00 2.97 C ATOM 350 NH1 ARG A 25 0.620 -7.483 6.284 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.652 -7.313 6.620 1.00 3.76 N ATOM 0 H ARG A 25 0.641 -2.172 2.873 1.00 0.35 H new ATOM 0 HA ARG A 25 2.227 -1.575 5.301 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.247 -1.934 5.451 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.008 -3.565 4.857 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.637 -2.733 7.216 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -0.082 -2.949 7.483 1.00 1.37 H new ATOM 0 HD2 ARG A 25 1.576 -5.068 6.082 1.00 1.70 H new ATOM 0 HD3 ARG A 25 1.478 -4.994 7.830 1.00 1.70 H new ATOM 0 HE ARG A 25 -1.171 -4.931 7.067 1.00 2.29 H new ATOM 0 HH11 ARG A 25 1.543 -7.050 6.258 1.00 3.32 H new ATOM 0 HH12 ARG A 25 0.516 -8.475 6.073 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.470 -6.750 6.852 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.759 -8.305 6.409 1.00 3.76 H new ATOM 365 N TYR A 26 3.415 -3.784 5.429 1.00 0.57 N ATOM 366 CA TYR A 26 4.447 -4.829 5.375 1.00 0.66 C ATOM 367 C TYR A 26 3.934 -6.062 4.674 1.00 0.54 C ATOM 368 O TYR A 26 3.287 -6.979 5.192 1.00 0.68 O ATOM 369 CB TYR A 26 4.899 -5.196 6.789 1.00 0.94 C ATOM 370 CG TYR A 26 5.490 -4.042 7.570 1.00 1.57 C ATOM 371 CD1 TYR A 26 4.675 -3.187 8.301 1.00 2.25 C ATOM 372 CD2 TYR A 26 6.859 -3.809 7.579 1.00 2.34 C ATOM 373 CE1 TYR A 26 5.206 -2.135 9.018 1.00 3.35 C ATOM 374 CE2 TYR A 26 7.399 -2.757 8.296 1.00 3.40 C ATOM 375 CZ TYR A 26 6.566 -1.923 9.014 1.00 3.83 C ATOM 376 OH TYR A 26 7.094 -0.866 9.719 1.00 5.02 O ATOM 0 H TYR A 26 3.336 -3.336 6.342 1.00 0.57 H new ATOM 0 HA TYR A 26 5.294 -4.436 4.812 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.046 -5.594 7.339 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.638 -5.994 6.726 1.00 0.94 H new ATOM 0 HD1 TYR A 26 3.607 -3.349 8.308 1.00 2.25 H new ATOM 0 HD2 TYR A 26 7.512 -4.460 7.017 1.00 2.34 H new ATOM 0 HE1 TYR A 26 4.557 -1.480 9.580 1.00 3.35 H new ATOM 0 HE2 TYR A 26 8.466 -2.589 8.294 1.00 3.40 H new ATOM 0 HH TYR A 26 6.894 -0.028 9.251 1.00 5.02 H new ATOM 386 N GLY A 27 4.245 -6.092 3.382 1.00 0.43 N ATOM 387 CA GLY A 27 3.830 -7.183 2.529 1.00 0.42 C ATOM 388 C GLY A 27 3.165 -6.678 1.266 1.00 0.34 C ATOM 389 O GLY A 27 3.618 -6.965 0.157 1.00 0.39 O ATOM 0 H GLY A 27 4.785 -5.368 2.908 1.00 0.43 H new ATOM 0 HA2 GLY A 27 4.696 -7.791 2.267 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.139 -7.828 3.072 1.00 0.42 H new ATOM 393 N LYS A 28 2.108 -5.894 1.436 1.00 0.32 N ATOM 394 CA LYS A 28 1.351 -5.373 0.305 1.00 0.38 C ATOM 395 C LYS A 28 0.548 -4.182 0.737 1.00 0.29 C ATOM 396 O LYS A 28 0.294 -3.856 1.900 1.00 0.28 O ATOM 397 CB LYS A 28 0.421 -6.442 -0.289 1.00 0.60 C ATOM 398 CG LYS A 28 -0.754 -6.820 0.599 1.00 0.68 C ATOM 399 CD LYS A 28 -1.808 -7.587 -0.185 1.00 1.17 C ATOM 400 CE LYS A 28 -3.004 -7.950 0.680 1.00 1.65 C ATOM 401 NZ LYS A 28 -2.652 -8.926 1.742 1.00 2.20 N ATOM 0 H LYS A 28 1.755 -5.605 2.348 1.00 0.32 H new ATOM 0 HA LYS A 28 2.060 -5.077 -0.468 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.037 -6.082 -1.244 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.005 -7.338 -0.498 1.00 0.60 H new ATOM 0 HG2 LYS A 28 -0.403 -7.428 1.433 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -1.197 -5.919 1.025 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -2.141 -6.985 -1.031 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.367 -8.496 -0.594 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -3.407 -7.047 1.138 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -3.791 -8.367 0.052 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -3.518 -9.247 2.219 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -2.168 -9.742 1.317 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.023 -8.473 2.435 1.00 2.20 H new ATOM 415 N CYS A 29 0.111 -3.456 -0.280 1.00 0.32 N ATOM 416 CA CYS A 29 -0.750 -2.308 -0.074 1.00 0.33 C ATOM 417 C CYS A 29 -2.161 -2.787 0.098 1.00 0.34 C ATOM 418 O CYS A 29 -2.719 -3.629 -0.601 1.00 0.52 O ATOM 419 CB CYS A 29 -0.665 -1.334 -1.248 1.00 0.48 C ATOM 420 SG CYS A 29 -1.490 0.251 -0.914 1.00 0.95 S ATOM 0 H CYS A 29 0.340 -3.644 -1.256 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.423 -1.776 0.820 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.383 -1.149 -1.485 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.115 -1.794 -2.128 1.00 0.48 H new ATOM 425 N LEU A 30 -2.799 -2.230 1.117 1.00 0.32 N ATOM 426 CA LEU A 30 -4.174 -2.578 1.444 1.00 0.38 C ATOM 427 C LEU A 30 -5.036 -1.342 1.431 1.00 0.33 C ATOM 428 O LEU A 30 -4.662 -0.195 1.686 1.00 0.45 O ATOM 429 CB LEU A 30 -4.235 -3.300 2.802 1.00 0.53 C ATOM 430 CG LEU A 30 -3.440 -2.659 3.951 1.00 0.82 C ATOM 431 CD1 LEU A 30 -4.168 -1.452 4.527 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.167 -3.687 5.037 1.00 1.19 C ATOM 0 H LEU A 30 -2.384 -1.532 1.734 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.561 -3.264 0.690 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -5.279 -3.369 3.106 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -3.875 -4.319 2.664 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.489 -2.309 3.549 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.578 -1.024 5.337 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -4.308 -0.705 3.746 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -5.140 -1.762 4.911 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -2.603 -3.221 5.845 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.112 -4.066 5.425 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -2.589 -4.512 4.620 1.00 1.19 H new ATOM 444 N VAL A 31 -6.300 -1.583 1.092 1.00 0.44 N ATOM 445 CA VAL A 31 -7.299 -0.524 1.008 1.00 0.51 C ATOM 446 C VAL A 31 -7.688 -0.064 2.389 1.00 0.58 C ATOM 447 O VAL A 31 -8.564 -0.562 3.101 1.00 0.86 O ATOM 448 CB VAL A 31 -8.557 -0.982 0.234 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.264 -1.075 -1.254 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.068 -2.323 0.754 1.00 1.54 C ATOM 0 H VAL A 31 -6.658 -2.512 0.869 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.852 0.305 0.460 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.335 -0.236 0.394 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.161 -1.399 -1.782 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -7.957 -0.098 -1.626 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -7.464 -1.795 -1.423 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.953 -2.619 0.190 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.292 -3.079 0.634 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.324 -2.230 1.809 1.00 1.54 H new ATOM 460 N GLN A 32 -6.970 0.967 2.825 1.00 0.61 N ATOM 461 CA GLN A 32 -7.217 1.580 4.124 1.00 0.89 C ATOM 462 C GLN A 32 -8.559 2.272 4.101 1.00 1.12 C ATOM 463 O GLN A 32 -8.884 3.210 3.369 1.00 1.44 O ATOM 464 CB GLN A 32 -6.092 2.563 4.490 1.00 1.14 C ATOM 465 CG GLN A 32 -6.017 3.785 3.588 1.00 1.54 C ATOM 466 CD GLN A 32 -4.865 4.708 3.930 1.00 2.11 C ATOM 467 OE1 GLN A 32 -3.773 4.598 3.370 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.097 5.616 4.860 1.00 2.71 N ATOM 0 H GLN A 32 -6.211 1.396 2.295 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.231 0.805 4.890 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -6.233 2.893 5.519 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -5.138 2.037 4.451 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -5.918 3.459 2.553 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -6.953 4.340 3.660 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.016 5.673 5.299 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.357 6.260 5.140 1.00 2.71 H new ATOM 477 N VAL A 33 -9.434 1.757 4.959 1.00 1.59 N ATOM 478 CA VAL A 33 -10.806 2.258 5.066 1.00 2.06 C ATOM 479 C VAL A 33 -10.829 3.524 5.895 1.00 2.56 C ATOM 480 O VAL A 33 -11.797 4.273 6.060 1.00 3.36 O ATOM 481 CB VAL A 33 -11.748 1.198 5.688 1.00 2.90 C ATOM 482 CG1 VAL A 33 -13.200 1.652 5.635 1.00 3.48 C ATOM 483 CG2 VAL A 33 -11.583 -0.138 4.985 1.00 3.45 C ATOM 0 H VAL A 33 -9.219 0.989 5.595 1.00 1.59 H new ATOM 0 HA VAL A 33 -11.165 2.476 4.060 1.00 2.06 H new ATOM 0 HB VAL A 33 -11.472 1.078 6.736 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -13.837 0.887 6.079 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -13.311 2.583 6.190 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -13.494 1.811 4.597 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -12.252 -0.871 5.435 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -11.826 -0.026 3.928 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -10.552 -0.478 5.086 1.00 3.45 H new HETATM 493 N HSL A 34 -9.662 3.793 6.465 1.00 2.62 N HETATM 494 CA HSL A 34 -9.495 5.175 7.317 1.00 3.49 C HETATM 495 C HSL A 34 -8.661 6.302 6.711 1.00 3.98 C HETATM 496 O HSL A 34 -8.784 6.686 5.542 1.00 4.33 O HETATM 497 CB HSL A 34 -8.726 4.685 8.518 1.00 4.03 C HETATM 498 CG HSL A 34 -7.776 5.759 8.976 1.00 4.92 C HETATM 499 OD HSL A 34 -7.718 6.790 7.824 1.00 4.86 O HETATM 0 HG3 HSL A 34 -8.125 6.223 9.898 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -6.788 5.346 9.181 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -9.414 4.425 9.323 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -8.174 3.780 8.266 1.00 4.03 H new HETATM 0 HA HSL A 34 -10.480 5.623 7.443 1.00 3.49 H new TER 506 HSL A 34