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= -0.678 X(o=-0.68,f=-1.2) USER MOD Single : A 8 ASN : amide:sc= -0.035 X(o=-0.035,f=-0.071) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.262 K(o=-0.26,f=-0.85) USER MOD Single : A 16 ASN : amide:sc= -1.27! C(o=-1.3!,f=-7.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.692 3.207 -12.466 1.00 2.15 N ATOM 2 CA ALA A 1 0.639 1.935 -11.713 1.00 1.72 C ATOM 3 C ALA A 1 0.796 2.187 -10.239 1.00 1.26 C ATOM 4 O ALA A 1 1.808 1.962 -9.565 1.00 1.25 O ATOM 5 CB ALA A 1 1.710 0.976 -12.213 1.00 2.03 C ATOM 0 H1 ALA A 1 0.582 3.014 -13.482 1.00 2.15 H new ATOM 0 H2 ALA A 1 -0.076 3.831 -12.147 1.00 2.15 H new ATOM 0 H3 ALA A 1 1.608 3.671 -12.299 1.00 2.15 H new ATOM 0 HA ALA A 1 -0.336 1.476 -11.878 1.00 1.72 H new ATOM 0 HB1 ALA A 1 1.657 0.045 -11.648 1.00 2.03 H new ATOM 0 HB2 ALA A 1 1.548 0.769 -13.271 1.00 2.03 H new ATOM 0 HB3 ALA A 1 2.693 1.427 -12.078 1.00 2.03 H new ATOM 13 N CYS A 2 -0.283 2.715 -9.673 1.00 1.05 N ATOM 14 CA CYS A 2 -0.347 2.972 -8.242 1.00 0.76 C ATOM 15 C CYS A 2 -0.662 1.684 -7.529 1.00 0.64 C ATOM 16 O CYS A 2 -1.463 0.828 -7.908 1.00 0.82 O ATOM 17 CB CYS A 2 -1.394 4.052 -7.922 1.00 0.94 C ATOM 18 SG CYS A 2 -3.090 3.682 -8.489 1.00 0.92 S ATOM 0 H CYS A 2 -1.126 2.973 -10.186 1.00 1.05 H new ATOM 0 HA CYS A 2 0.617 3.348 -7.898 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.414 4.207 -6.843 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.074 4.991 -8.373 1.00 0.94 H new ATOM 23 N GLY A 3 0.057 1.507 -6.423 1.00 0.51 N ATOM 24 CA GLY A 3 -0.098 0.324 -5.596 1.00 0.60 C ATOM 25 C GLY A 3 -1.541 0.078 -5.218 1.00 0.51 C ATOM 26 O GLY A 3 -2.223 0.982 -4.729 1.00 0.55 O ATOM 0 H GLY A 3 0.752 2.171 -6.083 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.289 -0.544 -6.130 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.499 0.434 -4.691 1.00 0.60 H new ATOM 30 N ILE A 4 -2.000 -1.143 -5.464 1.00 0.46 N ATOM 31 CA ILE A 4 -3.390 -1.508 -5.256 1.00 0.44 C ATOM 32 C ILE A 4 -3.523 -2.449 -4.089 1.00 0.39 C ATOM 33 O ILE A 4 -2.599 -2.950 -3.448 1.00 0.41 O ATOM 34 CB ILE A 4 -3.992 -2.163 -6.519 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.148 -3.364 -6.953 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.105 -1.145 -7.643 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.704 -4.103 -8.149 1.00 0.75 C ATOM 0 H ILE A 4 -1.418 -1.905 -5.813 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.940 -0.592 -5.043 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.994 -2.520 -6.282 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.140 -3.022 -7.186 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -3.064 -4.058 -6.117 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.531 -1.623 -8.525 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.750 -0.325 -7.328 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.115 -0.757 -7.883 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -3.051 -4.940 -8.395 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.701 -4.477 -7.914 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.762 -3.425 -9.001 1.00 0.75 H new ATOM 49 N LEU A 5 -4.800 -2.736 -3.826 1.00 0.45 N ATOM 50 CA LEU A 5 -5.265 -3.434 -2.618 1.00 0.57 C ATOM 51 C LEU A 5 -4.598 -4.774 -2.394 1.00 0.54 C ATOM 52 O LEU A 5 -4.685 -5.443 -1.363 1.00 0.78 O ATOM 53 CB LEU A 5 -6.789 -3.625 -2.674 1.00 0.72 C ATOM 54 CG LEU A 5 -7.317 -4.532 -3.799 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.763 -4.911 -3.533 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.201 -3.852 -5.157 1.00 1.25 C ATOM 0 H LEU A 5 -5.559 -2.485 -4.459 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.987 -2.800 -1.776 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.119 -4.035 -1.719 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.254 -2.645 -2.777 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.705 -5.434 -3.816 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.125 -5.553 -4.336 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.831 -5.444 -2.584 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.373 -4.009 -3.487 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.582 -4.518 -5.931 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.782 -2.930 -5.153 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.155 -3.621 -5.360 1.00 1.25 H new ATOM 68 N HIS A 6 -3.892 -5.231 -3.423 1.00 0.45 N ATOM 69 CA HIS A 6 -3.155 -6.493 -3.335 1.00 0.63 C ATOM 70 C HIS A 6 -1.912 -6.431 -4.177 1.00 0.57 C ATOM 71 O HIS A 6 -1.478 -7.333 -4.894 1.00 0.79 O ATOM 72 CB HIS A 6 -4.027 -7.696 -3.743 1.00 0.86 C ATOM 73 CG HIS A 6 -4.610 -7.615 -5.123 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.900 -7.910 -6.267 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.853 -7.280 -5.534 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.683 -7.757 -7.317 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.872 -7.376 -6.899 1.00 1.17 N ATOM 0 H HIS A 6 -3.813 -4.754 -4.321 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.870 -6.637 -2.293 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.426 -8.603 -3.671 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.842 -7.796 -3.026 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.923 -8.201 -6.297 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.679 -6.990 -4.902 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.397 -7.917 -8.346 1.00 1.23 H new ATOM 86 N ASP A 7 -1.271 -5.271 -4.099 1.00 0.37 N ATOM 87 CA ASP A 7 0.006 -5.065 -4.773 1.00 0.33 C ATOM 88 C ASP A 7 1.089 -5.041 -3.732 1.00 0.31 C ATOM 89 O ASP A 7 1.134 -4.285 -2.757 1.00 0.44 O ATOM 90 CB ASP A 7 -0.002 -3.767 -5.587 1.00 0.39 C ATOM 91 CG ASP A 7 1.132 -3.700 -6.594 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.071 -4.430 -7.608 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.080 -2.917 -6.386 1.00 0.97 O ATOM 0 H ASP A 7 -1.612 -4.462 -3.579 1.00 0.37 H new ATOM 0 HA ASP A 7 0.186 -5.878 -5.476 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.954 -3.677 -6.111 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.069 -2.917 -4.908 1.00 0.39 H new ATOM 98 N ASN A 8 2.023 -5.975 -3.921 1.00 0.37 N ATOM 99 CA ASN A 8 3.145 -6.166 -2.995 1.00 0.39 C ATOM 100 C ASN A 8 3.887 -4.868 -2.792 1.00 0.41 C ATOM 101 O ASN A 8 4.329 -4.140 -3.682 1.00 0.57 O ATOM 102 CB ASN A 8 4.098 -7.253 -3.515 1.00 0.55 C ATOM 103 CG ASN A 8 4.777 -6.884 -4.826 1.00 1.40 C ATOM 104 OD1 ASN A 8 5.864 -6.307 -4.835 1.00 2.09 O ATOM 105 ND2 ASN A 8 4.142 -7.225 -5.937 1.00 2.19 N ATOM 0 H ASN A 8 2.025 -6.617 -4.714 1.00 0.37 H new ATOM 0 HA ASN A 8 2.745 -6.491 -2.035 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.861 -7.448 -2.761 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.541 -8.180 -3.651 1.00 0.55 H new ATOM 0 HD21 ASN A 8 4.553 -7.010 -6.846 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.242 -7.702 -5.884 1.00 2.19 H new ATOM 112 N CYS A 9 4.055 -4.540 -1.516 1.00 0.34 N ATOM 113 CA CYS A 9 4.634 -3.255 -1.134 1.00 0.41 C ATOM 114 C CYS A 9 5.147 -3.315 0.284 1.00 0.44 C ATOM 115 O CYS A 9 4.944 -4.226 1.090 1.00 0.62 O ATOM 116 CB CYS A 9 3.579 -2.148 -1.272 1.00 0.59 C ATOM 117 SG CYS A 9 4.229 -0.459 -1.045 1.00 1.11 S ATOM 0 H CYS A 9 3.801 -5.141 -0.732 1.00 0.34 H new ATOM 0 HA CYS A 9 5.471 -3.031 -1.796 1.00 0.41 H new ATOM 0 HB2 CYS A 9 3.122 -2.219 -2.259 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.789 -2.322 -0.541 1.00 0.59 H new ATOM 122 N VAL A 10 5.882 -2.260 0.625 1.00 0.51 N ATOM 123 CA VAL A 10 6.433 -2.083 1.965 1.00 0.66 C ATOM 124 C VAL A 10 5.914 -0.791 2.538 1.00 0.62 C ATOM 125 O VAL A 10 5.541 0.185 1.887 1.00 0.93 O ATOM 126 CB VAL A 10 7.979 -2.069 1.965 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.529 -3.441 1.604 1.00 1.70 C ATOM 128 CG2 VAL A 10 8.514 -1.011 1.010 1.00 1.52 C ATOM 0 H VAL A 10 6.112 -1.504 -0.020 1.00 0.51 H new ATOM 0 HA VAL A 10 6.118 -2.930 2.575 1.00 0.66 H new ATOM 0 HB VAL A 10 8.313 -1.818 2.972 1.00 0.93 H new ATOM 0 HG11 VAL A 10 9.619 -3.409 1.610 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.184 -4.175 2.332 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.179 -3.723 0.611 1.00 1.70 H new ATOM 0 HG21 VAL A 10 9.604 -1.022 1.029 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.166 -1.224 -0.001 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.155 -0.029 1.317 1.00 1.52 H new ATOM 138 N TYR A 11 5.875 -0.770 3.866 1.00 0.92 N ATOM 139 CA TYR A 11 5.294 0.347 4.608 1.00 1.15 C ATOM 140 C TYR A 11 6.204 1.554 4.555 1.00 1.00 C ATOM 141 O TYR A 11 6.947 1.947 5.455 1.00 1.61 O ATOM 142 CB TYR A 11 5.016 -0.073 6.056 1.00 1.97 C ATOM 143 CG TYR A 11 4.392 1.010 6.912 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.069 1.393 6.727 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.127 1.654 7.902 1.00 2.90 C ATOM 146 CE1 TYR A 11 2.497 2.382 7.502 1.00 4.26 C ATOM 147 CE2 TYR A 11 4.561 2.646 8.682 1.00 3.82 C ATOM 148 CZ TYR A 11 3.244 2.995 8.490 1.00 4.46 C ATOM 149 OH TYR A 11 2.674 3.989 9.255 1.00 5.54 O ATOM 0 H TYR A 11 6.241 -1.518 4.455 1.00 0.92 H new ATOM 0 HA TYR A 11 4.348 0.625 4.143 1.00 1.15 H new ATOM 0 HB2 TYR A 11 4.356 -0.940 6.050 1.00 1.97 H new ATOM 0 HB3 TYR A 11 5.952 -0.389 6.516 1.00 1.97 H new ATOM 0 HD1 TYR A 11 2.478 0.909 5.964 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.157 1.375 8.064 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.471 2.675 7.337 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.150 3.144 9.438 1.00 3.82 H new ATOM 0 HH TYR A 11 3.329 4.317 9.906 1.00 5.54 H new ATOM 159 N VAL A 12 6.151 2.201 3.395 1.00 0.59 N ATOM 160 CA VAL A 12 6.850 3.468 3.176 1.00 0.92 C ATOM 161 C VAL A 12 5.881 4.506 2.653 1.00 0.73 C ATOM 162 O VAL A 12 5.749 4.852 1.478 1.00 1.16 O ATOM 163 CB VAL A 12 8.050 3.322 2.203 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.187 2.549 2.859 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.633 2.641 0.903 1.00 2.45 C ATOM 0 H VAL A 12 5.628 1.868 2.585 1.00 0.59 H new ATOM 0 HA VAL A 12 7.253 3.788 4.137 1.00 0.92 H new ATOM 0 HB VAL A 12 8.401 4.326 1.963 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.017 2.459 2.159 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.521 3.079 3.751 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.838 1.555 3.138 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.497 2.555 0.244 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.243 1.647 1.122 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.861 3.234 0.413 1.00 2.45 H new ATOM 175 N PRO A 13 5.109 5.084 3.595 1.00 1.01 N ATOM 176 CA PRO A 13 4.053 6.057 3.276 1.00 1.29 C ATOM 177 C PRO A 13 4.604 7.334 2.702 1.00 1.09 C ATOM 178 O PRO A 13 4.049 8.047 1.862 1.00 1.07 O ATOM 179 CB PRO A 13 3.375 6.327 4.627 1.00 2.06 C ATOM 180 CG PRO A 13 3.838 5.234 5.529 1.00 2.35 C ATOM 181 CD PRO A 13 5.203 4.849 5.044 1.00 1.71 C ATOM 0 HA PRO A 13 3.371 5.672 2.517 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.656 7.305 5.019 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.289 6.322 4.529 1.00 2.06 H new ATOM 0 HG2 PRO A 13 3.873 5.571 6.565 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.157 4.384 5.493 1.00 2.35 H new ATOM 0 HD2 PRO A 13 5.982 5.457 5.503 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.435 3.809 5.271 1.00 1.71 H new ATOM 189 N ALA A 14 5.821 7.636 3.166 1.00 1.33 N ATOM 190 CA ALA A 14 6.526 8.871 2.811 1.00 1.64 C ATOM 191 C ALA A 14 6.587 9.047 1.314 1.00 1.58 C ATOM 192 O ALA A 14 6.562 10.122 0.706 1.00 1.81 O ATOM 193 CB ALA A 14 7.926 8.862 3.403 1.00 2.17 C ATOM 0 H ALA A 14 6.345 7.031 3.798 1.00 1.33 H new ATOM 0 HA ALA A 14 5.973 9.713 3.226 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.441 9.784 3.133 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.862 8.787 4.488 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.481 8.009 3.012 1.00 2.17 H new ATOM 199 N GLN A 15 6.659 7.901 0.653 1.00 1.44 N ATOM 200 CA GLN A 15 6.680 7.850 -0.797 1.00 1.44 C ATOM 201 C GLN A 15 5.734 6.771 -1.247 1.00 1.09 C ATOM 202 O GLN A 15 6.016 5.807 -1.963 1.00 1.16 O ATOM 203 CB GLN A 15 8.103 7.592 -1.305 1.00 1.84 C ATOM 204 CG GLN A 15 8.248 7.714 -2.816 1.00 2.46 C ATOM 205 CD GLN A 15 7.838 9.075 -3.354 1.00 2.98 C ATOM 206 OE1 GLN A 15 7.941 10.093 -2.669 1.00 3.41 O ATOM 207 NE2 GLN A 15 7.380 9.100 -4.597 1.00 3.57 N ATOM 0 H GLN A 15 6.704 6.988 1.105 1.00 1.44 H new ATOM 0 HA GLN A 15 6.360 8.806 -1.211 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.783 8.297 -0.826 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.412 6.593 -0.999 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.285 7.520 -3.091 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.642 6.945 -3.295 1.00 2.46 H new ATOM 0 HE21 GLN A 15 7.310 8.234 -5.132 1.00 3.57 H new ATOM 0 HE22 GLN A 15 7.098 9.985 -5.019 1.00 3.57 H new ATOM 216 N ASN A 16 4.498 6.937 -0.760 1.00 0.85 N ATOM 217 CA ASN A 16 3.397 6.019 -1.064 1.00 0.74 C ATOM 218 C ASN A 16 3.218 5.895 -2.561 1.00 0.63 C ATOM 219 O ASN A 16 2.892 6.805 -3.326 1.00 0.65 O ATOM 220 CB ASN A 16 2.090 6.514 -0.431 1.00 0.93 C ATOM 221 CG ASN A 16 0.944 5.535 -0.613 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.307 5.490 -1.663 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.655 4.758 0.418 1.00 1.28 N ATOM 0 H ASN A 16 4.235 7.709 -0.147 1.00 0.85 H new ATOM 0 HA ASN A 16 3.644 5.042 -0.648 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.249 6.687 0.633 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.817 7.473 -0.873 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.118 4.095 0.356 1.00 1.28 H new ATOM 0 HD22 ASN A 16 1.205 4.822 1.275 1.00 1.28 H new ATOM 230 N PRO A 17 3.454 4.667 -3.057 1.00 0.65 N ATOM 231 CA PRO A 17 3.332 4.338 -4.480 1.00 0.61 C ATOM 232 C PRO A 17 1.930 3.948 -4.868 1.00 0.60 C ATOM 233 O PRO A 17 1.536 3.694 -6.007 1.00 0.86 O ATOM 234 CB PRO A 17 4.257 3.133 -4.605 1.00 0.79 C ATOM 235 CG PRO A 17 4.080 2.416 -3.309 1.00 0.94 C ATOM 236 CD PRO A 17 3.890 3.491 -2.270 1.00 0.84 C ATOM 0 HA PRO A 17 3.578 5.181 -5.125 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.983 2.504 -5.452 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.293 3.437 -4.756 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.218 1.750 -3.345 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.950 1.800 -3.080 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.143 3.205 -1.530 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.814 3.692 -1.728 1.00 0.84 H new ATOM 244 N CYS A 18 1.098 3.895 -3.841 1.00 0.52 N ATOM 245 CA CYS A 18 -0.256 3.379 -3.961 1.00 0.52 C ATOM 246 C CYS A 18 -1.212 4.450 -4.393 1.00 0.44 C ATOM 247 O CYS A 18 -0.988 5.664 -4.429 1.00 0.49 O ATOM 248 CB CYS A 18 -0.708 2.796 -2.628 1.00 0.71 C ATOM 249 SG CYS A 18 0.209 1.314 -2.123 1.00 1.03 S ATOM 0 H CYS A 18 1.342 4.208 -2.901 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.252 2.599 -4.722 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.602 3.557 -1.855 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.768 2.551 -2.691 1.00 0.71 H new ATOM 254 N CYS A 19 -2.385 3.963 -4.775 1.00 0.43 N ATOM 255 CA CYS A 19 -3.501 4.826 -5.119 1.00 0.44 C ATOM 256 C CYS A 19 -4.033 5.423 -3.842 1.00 0.40 C ATOM 257 O CYS A 19 -4.276 4.795 -2.809 1.00 0.41 O ATOM 258 CB CYS A 19 -4.585 4.016 -5.829 1.00 0.56 C ATOM 259 SG CYS A 19 -3.943 2.702 -6.927 1.00 1.12 S ATOM 0 H CYS A 19 -2.586 2.966 -4.854 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.181 5.619 -5.794 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -5.233 3.562 -5.079 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.203 4.695 -6.417 1.00 0.56 H new ATOM 264 N ARG A 20 -4.204 6.746 -3.890 1.00 0.50 N ATOM 265 CA ARG A 20 -4.616 7.524 -2.720 1.00 0.57 C ATOM 266 C ARG A 20 -5.884 6.960 -2.127 1.00 0.49 C ATOM 267 O ARG A 20 -7.015 7.028 -2.613 1.00 0.63 O ATOM 268 CB ARG A 20 -4.786 9.004 -3.086 1.00 0.81 C ATOM 269 CG ARG A 20 -5.269 9.883 -1.935 1.00 1.60 C ATOM 270 CD ARG A 20 -4.536 9.598 -0.631 1.00 2.27 C ATOM 271 NE ARG A 20 -3.088 9.747 -0.750 1.00 2.90 N ATOM 272 CZ ARG A 20 -2.240 9.535 0.252 1.00 3.86 C ATOM 273 NH1 ARG A 20 -2.695 9.177 1.445 1.00 4.34 N ATOM 274 NH2 ARG A 20 -0.939 9.695 0.059 1.00 4.72 N ATOM 0 H ARG A 20 -4.062 7.304 -4.732 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.832 7.454 -1.966 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.832 9.389 -3.447 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.494 9.083 -3.911 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -5.133 10.931 -2.202 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -6.338 9.727 -1.788 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -4.904 10.273 0.142 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -4.766 8.584 -0.304 1.00 2.27 H new ATOM 0 HE ARG A 20 -2.706 10.030 -1.652 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -3.697 9.064 1.596 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -2.043 9.015 2.212 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -0.590 9.980 -0.856 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -0.286 9.533 0.826 1.00 4.72 H new ATOM 288 N GLY A 21 -5.668 6.349 -0.969 1.00 0.42 N ATOM 289 CA GLY A 21 -6.716 5.626 -0.278 1.00 0.43 C ATOM 290 C GLY A 21 -6.224 4.268 0.175 1.00 0.40 C ATOM 291 O GLY A 21 -6.827 3.629 1.040 1.00 0.55 O ATOM 0 H GLY A 21 -4.768 6.343 -0.490 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.053 6.202 0.584 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.576 5.505 -0.937 1.00 0.43 H new ATOM 295 N LEU A 22 -5.119 3.838 -0.423 1.00 0.31 N ATOM 296 CA LEU A 22 -4.487 2.569 -0.093 1.00 0.33 C ATOM 297 C LEU A 22 -3.180 2.848 0.608 1.00 0.39 C ATOM 298 O LEU A 22 -2.452 3.826 0.406 1.00 0.50 O ATOM 299 CB LEU A 22 -4.247 1.762 -1.374 1.00 0.38 C ATOM 300 CG LEU A 22 -5.422 1.741 -2.362 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.066 0.956 -3.606 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.666 1.160 -1.715 1.00 1.15 C ATOM 0 H LEU A 22 -4.636 4.362 -1.152 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.133 1.987 0.564 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.373 2.169 -1.882 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.006 0.735 -1.098 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.632 2.771 -2.650 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -5.914 0.955 -4.291 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.206 1.416 -4.093 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.821 -0.070 -3.331 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.483 1.157 -2.436 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.464 0.139 -1.390 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.945 1.766 -0.853 1.00 1.15 H new ATOM 314 N GLN A 23 -2.831 1.934 1.509 1.00 0.43 N ATOM 315 CA GLN A 23 -1.639 2.094 2.337 1.00 0.54 C ATOM 316 C GLN A 23 -0.874 0.800 2.407 1.00 0.41 C ATOM 317 O GLN A 23 -1.334 -0.299 2.713 1.00 0.42 O ATOM 318 CB GLN A 23 -2.026 2.575 3.739 1.00 0.76 C ATOM 319 CG GLN A 23 -0.857 2.650 4.709 1.00 1.45 C ATOM 320 CD GLN A 23 -1.208 3.394 5.980 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.012 4.607 6.075 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.737 2.679 6.958 1.00 2.84 N ATOM 0 H GLN A 23 -3.355 1.077 1.684 1.00 0.43 H new ATOM 0 HA GLN A 23 -0.995 2.847 1.883 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.484 3.561 3.661 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.782 1.904 4.147 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -0.532 1.640 4.960 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.016 3.144 4.223 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.882 1.677 6.836 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -2.000 3.130 7.834 1.00 2.84 H new ATOM 331 N CYS A 24 0.412 0.940 2.102 1.00 0.46 N ATOM 332 CA CYS A 24 1.336 -0.188 2.063 1.00 0.44 C ATOM 333 C CYS A 24 1.564 -0.763 3.433 1.00 0.40 C ATOM 334 O CYS A 24 1.924 -0.147 4.434 1.00 0.57 O ATOM 335 CB CYS A 24 2.682 0.229 1.469 1.00 0.61 C ATOM 336 SG CYS A 24 2.652 0.588 -0.313 1.00 1.14 S ATOM 0 H CYS A 24 0.842 1.837 1.875 1.00 0.46 H new ATOM 0 HA CYS A 24 0.879 -0.950 1.432 1.00 0.44 H new ATOM 0 HB2 CYS A 24 3.038 1.114 1.997 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.406 -0.565 1.653 1.00 0.61 H new ATOM 341 N ARG A 25 1.330 -2.063 3.482 1.00 0.35 N ATOM 342 CA ARG A 25 1.710 -2.890 4.613 1.00 0.45 C ATOM 343 C ARG A 25 2.861 -3.746 4.163 1.00 0.43 C ATOM 344 O ARG A 25 3.037 -4.129 3.010 1.00 0.56 O ATOM 345 CB ARG A 25 0.520 -3.750 5.062 1.00 0.57 C ATOM 346 CG ARG A 25 0.896 -4.927 5.949 1.00 1.37 C ATOM 347 CD ARG A 25 1.515 -4.481 7.259 1.00 1.70 C ATOM 348 NE ARG A 25 2.325 -5.541 7.846 1.00 2.29 N ATOM 349 CZ ARG A 25 2.998 -5.425 8.987 1.00 2.97 C ATOM 350 NH1 ARG A 25 2.860 -4.340 9.742 1.00 3.32 N ATOM 351 NH2 ARG A 25 3.790 -6.410 9.388 1.00 3.76 N ATOM 0 H ARG A 25 0.868 -2.578 2.732 1.00 0.35 H new ATOM 0 HA ARG A 25 2.005 -2.281 5.468 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.188 -3.118 5.598 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.005 -4.126 4.178 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.007 -5.524 6.154 1.00 1.37 H new ATOM 0 HG3 ARG A 25 1.597 -5.571 5.418 1.00 1.37 H new ATOM 0 HD2 ARG A 25 2.132 -3.598 7.091 1.00 1.70 H new ATOM 0 HD3 ARG A 25 0.729 -4.192 7.956 1.00 1.70 H new ATOM 0 HE ARG A 25 2.379 -6.430 7.349 1.00 2.29 H new ATOM 0 HH11 ARG A 25 2.235 -3.590 9.447 1.00 3.32 H new ATOM 0 HH12 ARG A 25 3.379 -4.258 10.616 1.00 3.32 H new ATOM 0 HH21 ARG A 25 3.882 -7.253 8.822 1.00 3.76 H new ATOM 0 HH22 ARG A 25 4.308 -6.324 10.263 1.00 3.76 H new ATOM 365 N TYR A 26 3.729 -4.060 5.130 1.00 0.57 N ATOM 366 CA TYR A 26 4.918 -4.880 4.875 1.00 0.66 C ATOM 367 C TYR A 26 4.527 -6.196 4.252 1.00 0.54 C ATOM 368 O TYR A 26 4.243 -7.235 4.853 1.00 0.68 O ATOM 369 CB TYR A 26 5.710 -5.109 6.165 1.00 0.94 C ATOM 370 CG TYR A 26 6.570 -3.926 6.554 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.631 -3.509 5.757 1.00 2.34 C ATOM 372 CD2 TYR A 26 6.319 -3.227 7.727 1.00 2.25 C ATOM 373 CE1 TYR A 26 8.415 -2.429 6.121 1.00 3.40 C ATOM 374 CE2 TYR A 26 7.096 -2.148 8.097 1.00 3.35 C ATOM 375 CZ TYR A 26 8.160 -1.750 7.246 1.00 3.83 C ATOM 376 OH TYR A 26 8.914 -0.677 7.666 1.00 5.02 O ATOM 0 H TYR A 26 3.630 -3.758 6.099 1.00 0.57 H new ATOM 0 HA TYR A 26 5.559 -4.343 4.176 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.016 -5.328 6.976 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.344 -5.987 6.043 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.846 -4.037 4.840 1.00 2.34 H new ATOM 0 HD2 TYR A 26 5.501 -3.533 8.362 1.00 2.25 H new ATOM 0 HE1 TYR A 26 9.240 -2.131 5.492 1.00 3.40 H new ATOM 0 HE2 TYR A 26 6.898 -1.617 9.016 1.00 3.35 H new ATOM 0 HH TYR A 26 8.551 -0.332 8.509 1.00 5.02 H new ATOM 386 N GLY A 27 4.504 -6.143 2.927 1.00 0.43 N ATOM 387 CA GLY A 27 4.098 -7.273 2.126 1.00 0.42 C ATOM 388 C GLY A 27 3.233 -6.835 0.962 1.00 0.34 C ATOM 389 O GLY A 27 3.523 -7.148 -0.193 1.00 0.39 O ATOM 0 H GLY A 27 4.766 -5.318 2.387 1.00 0.43 H new ATOM 0 HA2 GLY A 27 4.980 -7.793 1.752 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.548 -7.982 2.745 1.00 0.42 H new ATOM 393 N LYS A 28 2.203 -6.052 1.263 1.00 0.32 N ATOM 394 CA LYS A 28 1.232 -5.635 0.258 1.00 0.38 C ATOM 395 C LYS A 28 0.583 -4.347 0.678 1.00 0.29 C ATOM 396 O LYS A 28 0.457 -3.938 1.835 1.00 0.28 O ATOM 397 CB LYS A 28 0.160 -6.714 0.055 1.00 0.60 C ATOM 398 CG LYS A 28 -0.684 -6.978 1.292 1.00 0.68 C ATOM 399 CD LYS A 28 -1.785 -7.981 1.008 1.00 1.17 C ATOM 400 CE LYS A 28 -2.658 -8.206 2.228 1.00 1.65 C ATOM 401 NZ LYS A 28 -3.755 -9.168 1.953 1.00 2.20 N ATOM 0 H LYS A 28 2.018 -5.692 2.199 1.00 0.32 H new ATOM 0 HA LYS A 28 1.757 -5.486 -0.686 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.495 -6.414 -0.763 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.644 -7.642 -0.248 1.00 0.60 H new ATOM 0 HG2 LYS A 28 -0.048 -7.351 2.095 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -1.123 -6.043 1.641 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -2.399 -7.625 0.180 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.345 -8.928 0.694 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -2.046 -8.579 3.049 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -3.081 -7.255 2.552 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -4.329 -9.295 2.811 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -4.355 -8.801 1.187 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -3.351 -10.083 1.668 1.00 2.20 H new ATOM 415 N CYS A 29 0.134 -3.634 -0.342 1.00 0.32 N ATOM 416 CA CYS A 29 -0.579 -2.381 -0.155 1.00 0.33 C ATOM 417 C CYS A 29 -2.009 -2.682 0.202 1.00 0.34 C ATOM 418 O CYS A 29 -2.834 -3.229 -0.528 1.00 0.52 O ATOM 419 CB CYS A 29 -0.514 -1.536 -1.427 1.00 0.48 C ATOM 420 SG CYS A 29 -1.196 0.142 -1.247 1.00 0.95 S ATOM 0 H CYS A 29 0.253 -3.906 -1.318 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.114 -1.814 0.651 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.525 -1.461 -1.747 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.055 -2.052 -2.220 1.00 0.48 H new ATOM 425 N LEU A 30 -2.339 -2.312 1.432 1.00 0.32 N ATOM 426 CA LEU A 30 -3.659 -2.577 1.985 1.00 0.38 C ATOM 427 C LEU A 30 -4.626 -1.511 1.563 1.00 0.33 C ATOM 428 O LEU A 30 -4.412 -0.293 1.548 1.00 0.45 O ATOM 429 CB LEU A 30 -3.615 -2.638 3.514 1.00 0.53 C ATOM 430 CG LEU A 30 -2.850 -3.820 4.112 1.00 0.82 C ATOM 431 CD1 LEU A 30 -2.871 -3.747 5.631 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.442 -5.138 3.637 1.00 1.19 C ATOM 0 H LEU A 30 -1.707 -1.825 2.068 1.00 0.32 H new ATOM 0 HA LEU A 30 -3.989 -3.543 1.603 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.166 -1.716 3.883 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.639 -2.666 3.887 1.00 0.53 H new ATOM 0 HG LEU A 30 -1.815 -3.767 3.773 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.323 -4.594 6.044 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.403 -2.818 5.957 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -3.902 -3.776 5.982 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -2.884 -5.966 4.074 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.485 -5.201 3.946 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.382 -5.193 2.550 1.00 1.19 H new ATOM 444 N VAL A 31 -5.798 -1.998 1.186 1.00 0.44 N ATOM 445 CA VAL A 31 -6.928 -1.135 0.900 1.00 0.51 C ATOM 446 C VAL A 31 -7.491 -0.652 2.212 1.00 0.58 C ATOM 447 O VAL A 31 -8.146 -1.322 3.015 1.00 0.86 O ATOM 448 CB VAL A 31 -8.007 -1.864 0.054 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.477 -3.147 0.729 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.183 -0.946 -0.232 1.00 1.54 C ATOM 0 H VAL A 31 -5.990 -2.993 1.071 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.598 -0.285 0.303 1.00 0.51 H new ATOM 0 HB VAL A 31 -7.547 -2.139 -0.895 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.232 -3.630 0.108 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -7.630 -3.821 0.860 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.906 -2.910 1.703 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.925 -1.480 -0.826 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -9.632 -0.626 0.708 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.837 -0.072 -0.784 1.00 1.54 H new ATOM 460 N GLN A 32 -7.190 0.614 2.479 1.00 0.61 N ATOM 461 CA GLN A 32 -7.525 1.228 3.758 1.00 0.89 C ATOM 462 C GLN A 32 -9.005 1.512 3.831 1.00 1.12 C ATOM 463 O GLN A 32 -9.536 2.626 3.855 1.00 1.44 O ATOM 464 CB GLN A 32 -6.713 2.509 3.971 1.00 1.14 C ATOM 465 CG GLN A 32 -6.802 3.060 5.389 1.00 1.54 C ATOM 466 CD GLN A 32 -5.983 4.320 5.589 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.807 5.119 4.667 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.464 4.506 6.793 1.00 2.71 N ATOM 0 H GLN A 32 -6.714 1.236 1.825 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.270 0.530 4.556 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.668 2.311 3.732 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.061 3.270 3.272 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -7.845 3.270 5.626 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -6.463 2.298 6.091 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -5.631 3.823 7.532 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.897 5.333 6.982 1.00 2.71 H new ATOM 477 N VAL A 33 -9.743 0.410 3.852 1.00 1.59 N ATOM 478 CA VAL A 33 -11.186 0.444 4.045 1.00 2.06 C ATOM 479 C VAL A 33 -11.535 -0.413 5.226 1.00 2.56 C ATOM 480 O VAL A 33 -10.909 -1.406 5.613 1.00 3.36 O ATOM 481 CB VAL A 33 -11.973 -0.039 2.800 1.00 2.90 C ATOM 482 CG1 VAL A 33 -11.746 0.894 1.619 1.00 3.48 C ATOM 483 CG2 VAL A 33 -11.603 -1.474 2.443 1.00 3.45 C ATOM 0 H VAL A 33 -9.360 -0.528 3.736 1.00 1.59 H new ATOM 0 HA VAL A 33 -11.473 1.482 4.215 1.00 2.06 H new ATOM 0 HB VAL A 33 -13.035 -0.019 3.044 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -12.309 0.534 0.758 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -12.082 1.898 1.878 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -10.684 0.919 1.374 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -12.169 -1.788 1.566 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -10.536 -1.531 2.226 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -11.839 -2.130 3.281 1.00 3.45 H new HETATM 493 N HSL A 34 -12.611 0.001 5.870 1.00 2.62 N HETATM 494 CA HSL A 34 -13.152 -0.835 7.100 1.00 3.49 C HETATM 495 C HSL A 34 -14.662 -0.818 7.325 1.00 3.98 C HETATM 496 O HSL A 34 -15.487 -0.961 6.414 1.00 4.33 O HETATM 497 CB HSL A 34 -12.544 -0.142 8.293 1.00 4.03 C HETATM 498 CG HSL A 34 -13.516 -0.179 9.442 1.00 4.92 C HETATM 499 OD HSL A 34 -14.874 -0.598 8.833 1.00 4.86 O HETATM 0 HG3 HSL A 34 -13.194 -0.889 10.204 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -13.588 0.796 9.925 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -11.612 -0.631 8.575 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -12.299 0.890 8.042 1.00 4.03 H new HETATM 0 HA HSL A 34 -12.897 -1.881 6.931 1.00 3.49 H new HETATM 0 H HSL A 34 -13.262 0.514 5.276 1.00 2.62 H new TER 506 HSL A 34