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+ -114:sc= 0.0162 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-0.36) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.6) 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= -1.19 K(o=-1.2,f=-18!) USER MOD Single : A 23 GLN : amide:sc= 1.07 K(o=1.1,f=-0.29) 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 K(o=0,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.180 4.775 -12.059 1.00 2.15 N ATOM 2 CA ALA A 1 0.862 4.241 -11.659 1.00 1.72 C ATOM 3 C ALA A 1 0.882 3.869 -10.206 1.00 1.26 C ATOM 4 O ALA A 1 1.878 3.525 -9.568 1.00 1.25 O ATOM 5 CB ALA A 1 0.504 3.037 -12.511 1.00 2.03 C ATOM 0 H1 ALA A 1 2.086 5.780 -12.309 1.00 2.15 H new ATOM 0 H2 ALA A 1 2.849 4.676 -11.269 1.00 2.15 H new ATOM 0 H3 ALA A 1 2.534 4.245 -12.881 1.00 2.15 H new ATOM 0 HA ALA A 1 0.105 5.010 -11.813 1.00 1.72 H new ATOM 0 HB1 ALA A 1 -0.469 2.652 -12.207 1.00 2.03 H new ATOM 0 HB2 ALA A 1 0.466 3.332 -13.560 1.00 2.03 H new ATOM 0 HB3 ALA A 1 1.258 2.261 -12.379 1.00 2.03 H new ATOM 13 N CYS A 2 -0.306 3.942 -9.616 1.00 1.05 N ATOM 14 CA CYS A 2 -0.467 3.645 -8.203 1.00 0.76 C ATOM 15 C CYS A 2 -0.775 2.182 -8.030 1.00 0.64 C ATOM 16 O CYS A 2 -1.511 1.505 -8.754 1.00 0.82 O ATOM 17 CB CYS A 2 -1.568 4.513 -7.584 1.00 0.94 C ATOM 18 SG CYS A 2 -3.227 4.282 -8.308 1.00 0.92 S ATOM 0 H CYS A 2 -1.168 4.204 -10.095 1.00 1.05 H new ATOM 0 HA CYS A 2 0.463 3.875 -7.683 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.621 4.300 -6.516 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.285 5.561 -7.687 1.00 0.94 H new ATOM 23 N GLY A 3 -0.141 1.632 -7.001 1.00 0.51 N ATOM 24 CA GLY A 3 -0.325 0.237 -6.655 1.00 0.60 C ATOM 25 C GLY A 3 -1.734 -0.060 -6.184 1.00 0.51 C ATOM 26 O GLY A 3 -2.405 0.809 -5.624 1.00 0.55 O ATOM 0 H GLY A 3 0.505 2.136 -6.394 1.00 0.51 H new ATOM 0 HA2 GLY A 3 -0.096 -0.383 -7.522 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.382 -0.037 -5.872 1.00 0.60 H new ATOM 30 N ILE A 4 -2.173 -1.288 -6.414 1.00 0.46 N ATOM 31 CA ILE A 4 -3.524 -1.706 -6.065 1.00 0.44 C ATOM 32 C ILE A 4 -3.546 -2.323 -4.688 1.00 0.39 C ATOM 33 O ILE A 4 -2.565 -2.700 -4.045 1.00 0.41 O ATOM 34 CB ILE A 4 -4.073 -2.710 -7.100 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.066 -3.845 -7.333 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.405 -1.992 -8.404 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.484 -4.834 -8.401 1.00 0.75 C ATOM 0 H ILE A 4 -1.608 -2.019 -6.845 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.162 -0.822 -6.067 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.991 -3.152 -6.712 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.105 -3.412 -7.610 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.916 -4.381 -6.396 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.792 -2.711 -9.127 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -5.157 -1.226 -8.216 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.504 -1.526 -8.802 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.719 -5.603 -8.504 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.429 -5.298 -8.118 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.605 -4.314 -9.351 1.00 0.75 H new ATOM 49 N LEU A 5 -4.781 -2.477 -4.207 1.00 0.45 N ATOM 50 CA LEU A 5 -5.071 -2.912 -2.832 1.00 0.57 C ATOM 51 C LEU A 5 -4.683 -4.354 -2.576 1.00 0.54 C ATOM 52 O LEU A 5 -5.128 -5.065 -1.671 1.00 0.78 O ATOM 53 CB LEU A 5 -6.559 -2.745 -2.552 1.00 0.72 C ATOM 54 CG LEU A 5 -7.472 -3.439 -3.561 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.608 -4.150 -2.853 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.015 -2.434 -4.564 1.00 1.25 C ATOM 0 H LEU A 5 -5.618 -2.303 -4.763 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.473 -2.288 -2.168 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.775 -3.134 -1.557 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -6.796 -1.681 -2.537 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.886 -4.183 -4.100 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.247 -4.638 -3.589 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.201 -4.898 -2.173 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.194 -3.426 -2.287 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.664 -2.945 -5.276 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.585 -1.667 -4.039 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -7.186 -1.968 -5.097 1.00 1.25 H new ATOM 68 N HIS A 6 -3.819 -4.849 -3.449 1.00 0.45 N ATOM 69 CA HIS A 6 -3.221 -6.171 -3.291 1.00 0.63 C ATOM 70 C HIS A 6 -1.984 -6.275 -4.146 1.00 0.57 C ATOM 71 O HIS A 6 -1.660 -7.237 -4.839 1.00 0.79 O ATOM 72 CB HIS A 6 -4.220 -7.297 -3.615 1.00 0.86 C ATOM 73 CG HIS A 6 -4.928 -7.157 -4.929 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.476 -7.720 -6.101 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.078 -6.520 -5.242 1.00 0.95 C ATOM 76 CE1 HIS A 6 -5.316 -7.433 -7.075 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.296 -6.706 -6.580 1.00 1.17 N ATOM 0 H HIS A 6 -3.512 -4.350 -4.284 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.940 -6.296 -2.245 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.688 -8.248 -3.606 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.965 -7.341 -2.821 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -6.708 -5.966 -4.562 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -5.217 -7.742 -8.105 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -7.089 -6.341 -7.108 1.00 1.17 H new ATOM 86 N ASP A 7 -1.226 -5.181 -4.116 1.00 0.37 N ATOM 87 CA ASP A 7 0.069 -5.125 -4.792 1.00 0.33 C ATOM 88 C ASP A 7 1.139 -4.937 -3.748 1.00 0.31 C ATOM 89 O ASP A 7 0.987 -4.384 -2.659 1.00 0.44 O ATOM 90 CB ASP A 7 0.114 -3.986 -5.816 1.00 0.39 C ATOM 91 CG ASP A 7 1.170 -4.207 -6.890 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.193 -4.859 -6.595 1.00 0.97 O ATOM 93 OD2 ASP A 7 0.993 -3.717 -8.029 1.00 0.96 O ATOM 0 H ASP A 7 -1.486 -4.322 -3.631 1.00 0.37 H new ATOM 0 HA ASP A 7 0.233 -6.054 -5.337 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.864 -3.887 -6.288 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.316 -3.047 -5.301 1.00 0.39 H new ATOM 98 N ASN A 8 2.325 -5.419 -4.102 1.00 0.37 N ATOM 99 CA ASN A 8 3.438 -5.530 -3.158 1.00 0.39 C ATOM 100 C ASN A 8 4.100 -4.199 -2.944 1.00 0.41 C ATOM 101 O ASN A 8 4.445 -3.408 -3.827 1.00 0.57 O ATOM 102 CB ASN A 8 4.473 -6.539 -3.659 1.00 0.55 C ATOM 103 CG ASN A 8 3.938 -7.958 -3.719 1.00 1.40 C ATOM 104 OD1 ASN A 8 3.108 -8.363 -2.902 1.00 2.09 O ATOM 105 ND2 ASN A 8 4.403 -8.721 -4.695 1.00 2.19 N ATOM 0 H ASN A 8 2.544 -5.743 -5.044 1.00 0.37 H new ATOM 0 HA ASN A 8 3.030 -5.876 -2.208 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.811 -6.242 -4.652 1.00 0.55 H new ATOM 0 HB3 ASN A 8 5.344 -6.513 -3.005 1.00 0.55 H new ATOM 0 HD21 ASN A 8 4.075 -9.682 -4.791 1.00 2.19 H new ATOM 0 HD22 ASN A 8 5.089 -8.348 -5.351 1.00 2.19 H new ATOM 112 N CYS A 9 4.310 -3.927 -1.658 1.00 0.34 N ATOM 113 CA CYS A 9 4.953 -2.697 -1.199 1.00 0.41 C ATOM 114 C CYS A 9 4.962 -2.694 0.305 1.00 0.44 C ATOM 115 O CYS A 9 3.981 -2.830 1.031 1.00 0.62 O ATOM 116 CB CYS A 9 4.240 -1.450 -1.745 1.00 0.59 C ATOM 117 SG CYS A 9 2.443 -1.405 -1.442 1.00 1.11 S ATOM 0 H CYS A 9 4.038 -4.555 -0.902 1.00 0.34 H new ATOM 0 HA CYS A 9 5.975 -2.665 -1.576 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.692 -0.565 -1.298 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.415 -1.389 -2.819 1.00 0.59 H new ATOM 122 N VAL A 10 6.177 -2.542 0.826 1.00 0.51 N ATOM 123 CA VAL A 10 6.417 -2.597 2.267 1.00 0.66 C ATOM 124 C VAL A 10 6.046 -1.285 2.921 1.00 0.62 C ATOM 125 O VAL A 10 5.285 -0.438 2.448 1.00 0.93 O ATOM 126 CB VAL A 10 7.893 -2.947 2.581 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.217 -4.364 2.127 1.00 1.70 C ATOM 128 CG2 VAL A 10 8.844 -1.948 1.930 1.00 1.52 C ATOM 0 H VAL A 10 7.016 -2.379 0.269 1.00 0.51 H new ATOM 0 HA VAL A 10 5.786 -3.387 2.674 1.00 0.66 H new ATOM 0 HB VAL A 10 8.029 -2.889 3.661 1.00 0.93 H new ATOM 0 HG11 VAL A 10 9.258 -4.590 2.356 1.00 1.70 H new ATOM 0 HG12 VAL A 10 7.569 -5.070 2.647 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.056 -4.447 1.052 1.00 1.70 H new ATOM 0 HG21 VAL A 10 9.873 -2.218 2.167 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.704 -1.964 0.849 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.635 -0.947 2.308 1.00 1.52 H new ATOM 138 N TYR A 11 6.623 -1.089 4.107 1.00 0.92 N ATOM 139 CA TYR A 11 6.336 0.089 4.925 1.00 1.15 C ATOM 140 C TYR A 11 6.926 1.330 4.295 1.00 1.00 C ATOM 141 O TYR A 11 7.942 1.929 4.657 1.00 1.61 O ATOM 142 CB TYR A 11 6.858 -0.109 6.359 1.00 1.97 C ATOM 143 CG TYR A 11 8.364 -0.273 6.483 1.00 2.55 C ATOM 144 CD1 TYR A 11 9.007 -1.417 6.029 1.00 3.30 C ATOM 145 CD2 TYR A 11 9.138 0.722 7.067 1.00 2.90 C ATOM 146 CE1 TYR A 11 10.379 -1.564 6.154 1.00 4.26 C ATOM 147 CE2 TYR A 11 10.505 0.583 7.196 1.00 3.82 C ATOM 148 CZ TYR A 11 11.122 -0.559 6.739 1.00 4.46 C ATOM 149 OH TYR A 11 12.485 -0.702 6.879 1.00 5.54 O ATOM 0 H TYR A 11 7.295 -1.734 4.524 1.00 0.92 H new ATOM 0 HA TYR A 11 5.255 0.221 4.977 1.00 1.15 H new ATOM 0 HB2 TYR A 11 6.551 0.746 6.962 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.376 -0.989 6.786 1.00 1.97 H new ATOM 0 HD1 TYR A 11 8.428 -2.205 5.571 1.00 3.30 H new ATOM 0 HD2 TYR A 11 8.661 1.622 7.427 1.00 2.90 H new ATOM 0 HE1 TYR A 11 10.864 -2.460 5.796 1.00 4.26 H new ATOM 0 HE2 TYR A 11 11.089 1.368 7.654 1.00 3.82 H new ATOM 0 HH TYR A 11 12.855 0.097 7.309 1.00 5.54 H new ATOM 159 N VAL A 12 6.241 1.756 3.242 1.00 0.59 N ATOM 160 CA VAL A 12 6.590 2.983 2.537 1.00 0.92 C ATOM 161 C VAL A 12 5.373 3.868 2.410 1.00 0.73 C ATOM 162 O VAL A 12 4.638 3.949 1.428 1.00 1.16 O ATOM 163 CB VAL A 12 7.202 2.708 1.139 1.00 1.65 C ATOM 164 CG1 VAL A 12 8.607 2.141 1.270 1.00 2.26 C ATOM 165 CG2 VAL A 12 6.327 1.760 0.325 1.00 2.45 C ATOM 0 H VAL A 12 5.435 1.266 2.855 1.00 0.59 H new ATOM 0 HA VAL A 12 7.353 3.491 3.126 1.00 0.92 H new ATOM 0 HB VAL A 12 7.254 3.660 0.610 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.018 1.955 0.278 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.240 2.855 1.797 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.571 1.206 1.829 1.00 2.26 H new ATOM 0 HG21 VAL A 12 6.785 1.588 -0.649 1.00 2.45 H new ATOM 0 HG22 VAL A 12 6.230 0.811 0.853 1.00 2.45 H new ATOM 0 HG23 VAL A 12 5.340 2.202 0.189 1.00 2.45 H new ATOM 175 N PRO A 13 5.093 4.605 3.502 1.00 1.01 N ATOM 176 CA PRO A 13 3.986 5.560 3.552 1.00 1.29 C ATOM 177 C PRO A 13 4.303 6.829 2.801 1.00 1.09 C ATOM 178 O PRO A 13 3.638 7.309 1.878 1.00 1.07 O ATOM 179 CB PRO A 13 3.813 5.850 5.053 1.00 2.06 C ATOM 180 CG PRO A 13 4.734 4.908 5.765 1.00 2.35 C ATOM 181 CD PRO A 13 5.809 4.554 4.782 1.00 1.71 C ATOM 0 HA PRO A 13 3.085 5.163 3.084 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.062 6.886 5.281 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.780 5.695 5.364 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.158 5.375 6.654 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.200 4.017 6.096 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.637 5.262 4.813 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.227 3.566 4.975 1.00 1.71 H new ATOM 189 N ALA A 14 5.429 7.419 3.202 1.00 1.33 N ATOM 190 CA ALA A 14 5.894 8.683 2.630 1.00 1.64 C ATOM 191 C ALA A 14 6.146 8.521 1.156 1.00 1.58 C ATOM 192 O ALA A 14 5.933 9.364 0.285 1.00 1.81 O ATOM 193 CB ALA A 14 7.155 9.160 3.336 1.00 2.17 C ATOM 0 H ALA A 14 6.040 7.039 3.925 1.00 1.33 H new ATOM 0 HA ALA A 14 5.118 9.435 2.773 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.485 10.101 2.896 1.00 2.17 H new ATOM 0 HB2 ALA A 14 6.945 9.309 4.395 1.00 2.17 H new ATOM 0 HB3 ALA A 14 7.940 8.412 3.223 1.00 2.17 H new ATOM 199 N GLN A 15 6.631 7.332 0.841 1.00 1.44 N ATOM 200 CA GLN A 15 6.924 6.957 -0.532 1.00 1.44 C ATOM 201 C GLN A 15 5.917 5.945 -1.008 1.00 1.09 C ATOM 202 O GLN A 15 6.163 4.962 -1.709 1.00 1.16 O ATOM 203 CB GLN A 15 8.336 6.384 -0.626 1.00 1.84 C ATOM 204 CG GLN A 15 9.413 7.338 -0.140 1.00 2.46 C ATOM 205 CD GLN A 15 10.786 6.704 -0.145 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.501 6.757 -1.143 1.00 3.41 O ATOM 207 NE2 GLN A 15 11.169 6.103 0.968 1.00 3.57 N ATOM 0 H GLN A 15 6.832 6.603 1.525 1.00 1.44 H new ATOM 0 HA GLN A 15 6.863 7.841 -1.167 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.386 5.465 -0.042 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.542 6.115 -1.662 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.422 8.225 -0.774 1.00 2.46 H new ATOM 0 HG3 GLN A 15 9.172 7.670 0.870 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.546 6.080 1.776 1.00 3.57 H new ATOM 0 HE22 GLN A 15 12.087 5.662 1.019 1.00 3.57 H new ATOM 216 N ASN A 16 4.675 6.187 -0.585 1.00 0.85 N ATOM 217 CA ASN A 16 3.547 5.323 -0.939 1.00 0.74 C ATOM 218 C ASN A 16 3.306 5.366 -2.431 1.00 0.63 C ATOM 219 O ASN A 16 2.912 6.347 -3.072 1.00 0.65 O ATOM 220 CB ASN A 16 2.282 5.763 -0.192 1.00 0.93 C ATOM 221 CG ASN A 16 1.123 4.793 -0.345 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.035 4.052 -1.320 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.215 4.797 0.619 1.00 1.28 N ATOM 0 H ASN A 16 4.424 6.979 0.007 1.00 0.85 H new ATOM 0 HA ASN A 16 3.789 4.301 -0.648 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.515 5.875 0.867 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.976 6.744 -0.557 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.589 4.171 0.565 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.319 5.426 1.415 1.00 1.28 H new ATOM 230 N PRO A 17 3.558 4.212 -3.074 1.00 0.65 N ATOM 231 CA PRO A 17 3.378 4.046 -4.512 1.00 0.61 C ATOM 232 C PRO A 17 1.999 3.550 -4.864 1.00 0.60 C ATOM 233 O PRO A 17 1.566 3.366 -6.000 1.00 0.86 O ATOM 234 CB PRO A 17 4.427 2.987 -4.842 1.00 0.79 C ATOM 235 CG PRO A 17 4.478 2.114 -3.628 1.00 0.94 C ATOM 236 CD PRO A 17 4.054 2.968 -2.452 1.00 0.84 C ATOM 0 HA PRO A 17 3.485 4.980 -5.063 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.149 2.417 -5.729 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.397 3.440 -5.045 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.815 1.257 -3.741 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.484 1.721 -3.477 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.278 2.479 -1.863 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.889 3.164 -1.779 1.00 0.84 H new ATOM 244 N CYS A 18 1.235 3.316 -3.802 1.00 0.52 N ATOM 245 CA CYS A 18 -0.097 2.737 -3.906 1.00 0.52 C ATOM 246 C CYS A 18 -1.101 3.839 -4.125 1.00 0.44 C ATOM 247 O CYS A 18 -0.911 5.040 -3.917 1.00 0.49 O ATOM 248 CB CYS A 18 -0.409 1.952 -2.628 1.00 0.71 C ATOM 249 SG CYS A 18 -1.863 0.861 -2.739 1.00 1.03 S ATOM 0 H CYS A 18 1.523 3.523 -2.846 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.147 2.051 -4.752 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.461 1.349 -2.367 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.564 2.659 -1.813 1.00 0.71 H new ATOM 254 N CYS A 19 -2.264 3.416 -4.617 1.00 0.43 N ATOM 255 CA CYS A 19 -3.352 4.341 -4.924 1.00 0.44 C ATOM 256 C CYS A 19 -3.834 5.012 -3.665 1.00 0.40 C ATOM 257 O CYS A 19 -4.048 4.460 -2.580 1.00 0.41 O ATOM 258 CB CYS A 19 -4.506 3.611 -5.611 1.00 0.56 C ATOM 259 SG CYS A 19 -4.058 2.803 -7.186 1.00 1.12 S ATOM 0 H CYS A 19 -2.477 2.438 -4.812 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.974 5.102 -5.607 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.900 2.857 -4.929 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.310 4.323 -5.798 1.00 0.56 H new ATOM 264 N ARG A 20 -4.015 6.323 -3.814 1.00 0.50 N ATOM 265 CA ARG A 20 -4.464 7.182 -2.724 1.00 0.57 C ATOM 266 C ARG A 20 -5.796 6.695 -2.214 1.00 0.49 C ATOM 267 O ARG A 20 -6.854 6.662 -2.847 1.00 0.63 O ATOM 268 CB ARG A 20 -4.539 8.639 -3.202 1.00 0.81 C ATOM 269 CG ARG A 20 -4.920 9.639 -2.121 1.00 1.60 C ATOM 270 CD ARG A 20 -6.426 9.767 -1.979 1.00 2.27 C ATOM 271 NE ARG A 20 -6.799 10.660 -0.886 1.00 2.90 N ATOM 272 CZ ARG A 20 -7.327 11.869 -1.067 1.00 3.86 C ATOM 273 NH1 ARG A 20 -7.516 12.332 -2.300 1.00 4.34 N ATOM 274 NH2 ARG A 20 -7.668 12.614 -0.021 1.00 4.72 N ATOM 0 H ARG A 20 -3.855 6.817 -4.692 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.750 7.140 -1.901 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.572 8.922 -3.616 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.265 8.705 -4.013 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -4.490 9.327 -1.169 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -4.493 10.613 -2.360 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -6.848 10.141 -2.912 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -6.859 8.782 -1.806 1.00 2.27 H new ATOM 0 HE ARG A 20 -6.647 10.340 0.070 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -7.257 11.761 -3.104 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -7.920 13.258 -2.441 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -7.526 12.260 0.925 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -8.072 13.540 -0.164 1.00 4.72 H new ATOM 288 N GLY A 21 -5.745 6.283 -0.956 1.00 0.42 N ATOM 289 CA GLY A 21 -6.870 5.624 -0.324 1.00 0.43 C ATOM 290 C GLY A 21 -6.462 4.270 0.214 1.00 0.40 C ATOM 291 O GLY A 21 -7.173 3.659 1.015 1.00 0.55 O ATOM 0 H GLY A 21 -4.930 6.396 -0.353 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.252 6.243 0.487 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.680 5.506 -1.044 1.00 0.43 H new ATOM 295 N LEU A 22 -5.305 3.806 -0.239 1.00 0.31 N ATOM 296 CA LEU A 22 -4.758 2.528 0.183 1.00 0.33 C ATOM 297 C LEU A 22 -3.425 2.765 0.855 1.00 0.39 C ATOM 298 O LEU A 22 -2.718 3.767 0.714 1.00 0.50 O ATOM 299 CB LEU A 22 -4.594 1.614 -1.033 1.00 0.38 C ATOM 300 CG LEU A 22 -5.828 1.493 -1.933 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.497 0.712 -3.192 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.974 0.828 -1.188 1.00 1.15 C ATOM 0 H LEU A 22 -4.721 4.306 -0.909 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.433 2.044 0.889 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.762 1.981 -1.633 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.320 0.618 -0.684 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.138 2.498 -2.219 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.386 0.637 -3.818 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.708 1.226 -3.742 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.158 -0.288 -2.921 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.840 0.752 -1.846 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.671 -0.170 -0.870 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -7.234 1.424 -0.313 1.00 1.15 H new ATOM 314 N GLN A 23 -3.034 1.780 1.662 1.00 0.43 N ATOM 315 CA GLN A 23 -1.805 1.869 2.450 1.00 0.54 C ATOM 316 C GLN A 23 -0.999 0.608 2.293 1.00 0.41 C ATOM 317 O GLN A 23 -1.440 -0.542 2.350 1.00 0.42 O ATOM 318 CB GLN A 23 -2.119 2.094 3.933 1.00 0.76 C ATOM 319 CG GLN A 23 -2.828 3.406 4.236 1.00 1.45 C ATOM 320 CD GLN A 23 -1.952 4.628 4.024 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.264 5.081 4.937 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.975 5.172 2.819 1.00 2.84 N ATOM 0 H GLN A 23 -3.551 0.910 1.788 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.229 2.719 2.083 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.738 1.270 4.289 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -1.187 2.060 4.498 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -3.712 3.487 3.603 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.176 3.392 5.269 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -2.559 4.767 2.088 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -1.409 5.997 2.621 1.00 2.84 H new ATOM 331 N CYS A 24 0.293 0.828 2.080 1.00 0.46 N ATOM 332 CA CYS A 24 1.253 -0.262 1.949 1.00 0.44 C ATOM 333 C CYS A 24 1.690 -0.732 3.312 1.00 0.40 C ATOM 334 O CYS A 24 2.236 -0.043 4.180 1.00 0.57 O ATOM 335 CB CYS A 24 2.466 0.183 1.130 1.00 0.61 C ATOM 336 SG CYS A 24 2.124 0.435 -0.641 1.00 1.14 S ATOM 0 H CYS A 24 0.702 1.758 1.994 1.00 0.46 H new ATOM 0 HA CYS A 24 0.770 -1.088 1.427 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.851 1.112 1.549 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.253 -0.564 1.233 1.00 0.61 H new ATOM 341 N ARG A 25 1.414 -2.011 3.536 1.00 0.35 N ATOM 342 CA ARG A 25 1.810 -2.691 4.757 1.00 0.45 C ATOM 343 C ARG A 25 2.883 -3.690 4.416 1.00 0.43 C ATOM 344 O ARG A 25 3.154 -4.076 3.281 1.00 0.56 O ATOM 345 CB ARG A 25 0.595 -3.374 5.399 1.00 0.57 C ATOM 346 CG ARG A 25 0.926 -4.199 6.630 1.00 1.37 C ATOM 347 CD ARG A 25 -0.319 -4.807 7.247 1.00 1.70 C ATOM 348 NE ARG A 25 0.016 -5.863 8.201 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.471 -5.937 9.437 1.00 2.97 C ATOM 350 NH1 ARG A 25 -1.254 -4.973 9.908 1.00 3.32 N ATOM 351 NH2 ARG A 25 -0.157 -6.970 10.206 1.00 3.76 N ATOM 0 H ARG A 25 0.910 -2.603 2.876 1.00 0.35 H new ATOM 0 HA ARG A 25 2.202 -1.976 5.481 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.135 -2.612 5.671 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.121 -4.019 4.659 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.623 -4.992 6.360 1.00 1.37 H new ATOM 0 HG3 ARG A 25 1.427 -3.570 7.366 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -0.894 -4.029 7.750 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -0.954 -5.214 6.460 1.00 1.70 H new ATOM 0 HE ARG A 25 0.665 -6.590 7.900 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -1.485 -4.171 9.321 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -1.625 -5.035 10.856 1.00 3.32 H new ATOM 0 HH21 ARG A 25 0.455 -7.704 9.850 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -0.528 -7.031 11.154 1.00 3.76 H new ATOM 365 N TYR A 26 3.562 -4.140 5.476 1.00 0.57 N ATOM 366 CA TYR A 26 4.661 -5.106 5.366 1.00 0.66 C ATOM 367 C TYR A 26 4.290 -6.239 4.449 1.00 0.54 C ATOM 368 O TYR A 26 3.664 -7.256 4.760 1.00 0.68 O ATOM 369 CB TYR A 26 5.042 -5.656 6.741 1.00 0.94 C ATOM 370 CG TYR A 26 5.802 -4.678 7.605 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.178 -4.542 7.497 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.134 -3.883 8.525 1.00 2.25 C ATOM 373 CE1 TYR A 26 7.869 -3.642 8.284 1.00 3.40 C ATOM 374 CE2 TYR A 26 5.815 -2.980 9.315 1.00 3.35 C ATOM 375 CZ TYR A 26 7.215 -2.894 9.195 1.00 3.83 C ATOM 376 OH TYR A 26 7.864 -1.970 9.982 1.00 5.02 O ATOM 0 H TYR A 26 3.366 -3.846 6.433 1.00 0.57 H new ATOM 0 HA TYR A 26 5.520 -4.583 4.946 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.135 -5.958 7.264 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.647 -6.553 6.607 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.718 -5.150 6.786 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.062 -3.973 8.624 1.00 2.25 H new ATOM 0 HE1 TYR A 26 8.938 -3.537 8.169 1.00 3.40 H new ATOM 0 HE2 TYR A 26 5.284 -2.350 10.013 1.00 3.35 H new ATOM 0 HH TYR A 26 7.217 -1.533 10.574 1.00 5.02 H new ATOM 386 N GLY A 27 4.691 -6.033 3.202 1.00 0.43 N ATOM 387 CA GLY A 27 4.447 -6.999 2.159 1.00 0.42 C ATOM 388 C GLY A 27 3.709 -6.392 0.983 1.00 0.34 C ATOM 389 O GLY A 27 4.190 -6.439 -0.152 1.00 0.39 O ATOM 0 H GLY A 27 5.189 -5.198 2.895 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.397 -7.411 1.817 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.866 -7.829 2.562 1.00 0.42 H new ATOM 393 N LYS A 28 2.563 -5.777 1.255 1.00 0.32 N ATOM 394 CA LYS A 28 1.702 -5.278 0.190 1.00 0.38 C ATOM 395 C LYS A 28 0.750 -4.238 0.717 1.00 0.29 C ATOM 396 O LYS A 28 0.510 -3.994 1.905 1.00 0.28 O ATOM 397 CB LYS A 28 0.930 -6.433 -0.466 1.00 0.60 C ATOM 398 CG LYS A 28 0.009 -7.189 0.476 1.00 0.68 C ATOM 399 CD LYS A 28 -0.688 -8.328 -0.250 1.00 1.17 C ATOM 400 CE LYS A 28 -1.612 -9.097 0.672 1.00 1.65 C ATOM 401 NZ LYS A 28 -2.254 -10.246 -0.020 1.00 2.20 N ATOM 0 H LYS A 28 2.211 -5.613 2.198 1.00 0.32 H new ATOM 0 HA LYS A 28 2.332 -4.811 -0.567 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.339 -6.036 -1.291 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.646 -7.134 -0.895 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.583 -7.583 1.314 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.734 -6.507 0.891 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.259 -7.930 -1.089 1.00 1.17 H new ATOM 0 HD3 LYS A 28 0.058 -9.005 -0.666 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.048 -9.460 1.531 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.382 -8.428 1.055 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -2.878 -10.747 0.644 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -2.813 -9.898 -0.825 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -1.520 -10.898 -0.364 1.00 2.20 H new ATOM 415 N CYS A 29 0.153 -3.564 -0.256 1.00 0.32 N ATOM 416 CA CYS A 29 -0.799 -2.496 -0.005 1.00 0.33 C ATOM 417 C CYS A 29 -2.177 -3.071 0.156 1.00 0.34 C ATOM 418 O CYS A 29 -2.645 -4.012 -0.487 1.00 0.52 O ATOM 419 CB CYS A 29 -0.783 -1.498 -1.163 1.00 0.48 C ATOM 420 SG CYS A 29 -1.899 -0.079 -0.941 1.00 0.95 S ATOM 0 H CYS A 29 0.318 -3.745 -1.246 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.519 -1.978 0.912 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.234 -1.129 -1.295 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.055 -2.019 -2.081 1.00 0.48 H new ATOM 425 N LEU A 30 -2.890 -2.464 1.097 1.00 0.32 N ATOM 426 CA LEU A 30 -4.273 -2.821 1.392 1.00 0.38 C ATOM 427 C LEU A 30 -5.072 -1.558 1.572 1.00 0.33 C ATOM 428 O LEU A 30 -4.614 -0.412 1.581 1.00 0.45 O ATOM 429 CB LEU A 30 -4.352 -3.681 2.660 1.00 0.53 C ATOM 430 CG LEU A 30 -3.671 -5.050 2.577 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.671 -5.728 3.938 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.364 -5.933 1.546 1.00 1.19 C ATOM 0 H LEU A 30 -2.525 -1.709 1.678 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.680 -3.403 0.565 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.906 -3.123 3.484 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.402 -3.833 2.909 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.638 -4.899 2.264 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.183 -6.700 3.860 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -3.132 -5.107 4.654 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.698 -5.864 4.277 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.865 -6.901 1.502 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.407 -6.075 1.830 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.316 -5.456 0.567 1.00 1.19 H new ATOM 444 N VAL A 31 -6.379 -1.761 1.727 1.00 0.44 N ATOM 445 CA VAL A 31 -7.303 -0.657 1.970 1.00 0.51 C ATOM 446 C VAL A 31 -7.010 -0.051 3.318 1.00 0.58 C ATOM 447 O VAL A 31 -6.757 -0.681 4.348 1.00 0.86 O ATOM 448 CB VAL A 31 -8.782 -1.114 1.911 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.135 -1.610 0.516 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.069 -2.196 2.947 1.00 1.54 C ATOM 0 H VAL A 31 -6.821 -2.679 1.689 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.158 0.083 1.183 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.406 -0.251 2.143 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.178 -1.926 0.495 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.985 -0.806 -0.205 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.495 -2.453 0.257 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.115 -2.495 2.880 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.432 -3.060 2.757 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.866 -1.807 3.945 1.00 1.54 H new ATOM 460 N GLN A 32 -7.019 1.280 3.334 1.00 0.61 N ATOM 461 CA GLN A 32 -6.714 2.011 4.555 1.00 0.89 C ATOM 462 C GLN A 32 -7.978 2.226 5.343 1.00 1.12 C ATOM 463 O GLN A 32 -8.958 2.889 4.985 1.00 1.44 O ATOM 464 CB GLN A 32 -6.016 3.353 4.259 1.00 1.14 C ATOM 465 CG GLN A 32 -6.949 4.504 3.915 1.00 1.54 C ATOM 466 CD GLN A 32 -6.214 5.818 3.706 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.080 5.847 3.220 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.836 6.915 4.107 1.00 2.71 N ATOM 0 H GLN A 32 -7.231 1.865 2.526 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.019 1.415 5.146 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.422 3.635 5.128 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -5.322 3.209 3.431 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -7.505 4.257 3.011 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -7.679 4.625 4.715 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -7.773 6.853 4.504 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -6.378 7.822 4.019 1.00 2.71 H new ATOM 477 N VAL A 33 -7.984 1.601 6.512 1.00 1.59 N ATOM 478 CA VAL A 33 -9.062 1.796 7.472 1.00 2.06 C ATOM 479 C VAL A 33 -8.755 3.025 8.290 1.00 2.56 C ATOM 480 O VAL A 33 -8.640 3.093 9.519 1.00 3.36 O ATOM 481 CB VAL A 33 -9.281 0.563 8.386 1.00 2.90 C ATOM 482 CG1 VAL A 33 -9.856 -0.594 7.585 1.00 3.48 C ATOM 483 CG2 VAL A 33 -7.989 0.139 9.070 1.00 3.45 C ATOM 0 H VAL A 33 -7.256 0.956 6.818 1.00 1.59 H new ATOM 0 HA VAL A 33 -9.994 1.929 6.923 1.00 2.06 H new ATOM 0 HB VAL A 33 -9.992 0.847 9.162 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -10.004 -1.452 8.240 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -10.812 -0.298 7.153 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -9.165 -0.863 6.786 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -8.180 -0.728 9.703 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -7.246 -0.119 8.316 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -7.615 0.960 9.682 1.00 3.45 H new HETATM 493 N HSL A 34 -8.581 4.098 7.530 1.00 2.62 N HETATM 494 CA HSL A 34 -8.127 5.383 7.832 1.00 3.49 C HETATM 495 C HSL A 34 -8.732 6.528 7.024 1.00 3.98 C HETATM 496 O HSL A 34 -9.817 6.448 6.436 1.00 4.33 O HETATM 497 CB HSL A 34 -6.652 5.678 7.938 1.00 4.03 C HETATM 498 CG HSL A 34 -6.419 7.149 7.714 1.00 4.92 C HETATM 499 OD HSL A 34 -7.737 7.699 7.120 1.00 4.86 O HETATM 0 HG3 HSL A 34 -6.171 7.652 8.649 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -5.584 7.313 7.032 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -6.281 5.385 8.920 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -6.099 5.095 7.202 1.00 4.03 H new HETATM 0 HA HSL A 34 -8.514 5.345 8.850 1.00 3.49 H new HETATM 0 H HSL A 34 -9.282 3.963 6.801 1.00 2.62 H new TER 506 HSL A 34