USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 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 Set 1.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot -179:sc= 1.09 USER MOD Single : A 7 LYS NZ :NH3+ 157:sc=-0.00468 (180deg=-0.301) USER MOD Single : A 10 ASN : amide:sc= -1.76 K(o=-1.8,f=-2.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0686 K(o=-0.069,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.023 (180deg=-0.479) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00379) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.270 -1.456 -2.623 1.00 0.00 N ATOM 17 CA CYS A 2 3.865 -2.700 -3.096 1.00 0.00 C ATOM 18 C CYS A 2 5.195 -2.435 -3.796 1.00 0.00 C ATOM 19 O CYS A 2 5.637 -1.290 -3.900 1.00 0.00 O ATOM 20 CB CYS A 2 2.908 -3.417 -4.051 1.00 0.00 C ATOM 21 SG CYS A 2 2.154 -2.330 -5.303 1.00 0.00 S ATOM 0 HA CYS A 2 4.050 -3.337 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.449 -4.216 -4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.115 -3.887 -3.469 1.00 0.00 H new ATOM 26 N LEU A 3 5.829 -3.501 -4.273 1.00 0.00 N ATOM 27 CA LEU A 3 7.108 -3.384 -4.964 1.00 0.00 C ATOM 28 C LEU A 3 6.919 -2.828 -6.372 1.00 0.00 C ATOM 29 O LEU A 3 5.792 -2.622 -6.821 1.00 0.00 O ATOM 30 CB LEU A 3 7.800 -4.747 -5.030 1.00 0.00 C ATOM 31 CG LEU A 3 8.676 -5.114 -3.831 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.098 -4.532 -2.550 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.816 -6.625 -3.716 1.00 0.00 C ATOM 0 H LEU A 3 5.478 -4.455 -4.194 1.00 0.00 H new ATOM 0 HA LEU A 3 7.734 -2.691 -4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.035 -5.515 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.417 -4.776 -5.928 1.00 0.00 H new ATOM 0 HG LEU A 3 9.667 -4.688 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.734 -4.803 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.049 -3.446 -2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.095 -4.929 -2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.442 -6.868 -2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.831 -7.073 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.275 -7.018 -4.623 1.00 0.00 H new ATOM 45 N GLU A 4 8.029 -2.591 -7.063 1.00 0.00 N ATOM 46 CA GLU A 4 7.984 -2.061 -8.420 1.00 0.00 C ATOM 47 C GLU A 4 8.662 -3.015 -9.400 1.00 0.00 C ATOM 48 O GLU A 4 8.997 -4.146 -9.049 1.00 0.00 O ATOM 49 CB GLU A 4 8.659 -0.689 -8.478 1.00 0.00 C ATOM 50 CG GLU A 4 10.150 -0.731 -8.184 1.00 0.00 C ATOM 51 CD GLU A 4 10.872 0.519 -8.650 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.646 1.592 -8.054 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.663 0.421 -9.612 1.00 0.00 O ATOM 0 H GLU A 4 8.970 -2.758 -6.706 1.00 0.00 H new ATOM 0 HA GLU A 4 6.938 -1.956 -8.707 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.504 -0.259 -9.468 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.175 -0.025 -7.762 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.302 -0.855 -7.112 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.588 -1.602 -8.671 1.00 0.00 H new ATOM 60 N ILE A 5 8.859 -2.550 -10.629 1.00 0.00 N ATOM 61 CA ILE A 5 9.496 -3.361 -11.659 1.00 0.00 C ATOM 62 C ILE A 5 11.014 -3.343 -11.512 1.00 0.00 C ATOM 63 O ILE A 5 11.600 -2.327 -11.137 1.00 0.00 O ATOM 64 CB ILE A 5 9.123 -2.872 -13.071 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.723 -3.360 -13.449 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.149 -3.353 -14.086 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.631 -4.860 -13.622 1.00 0.00 C ATOM 0 H ILE A 5 8.587 -1.616 -10.936 1.00 0.00 H new ATOM 0 HA ILE A 5 9.132 -4.380 -11.528 1.00 0.00 H new ATOM 0 HB ILE A 5 9.121 -1.782 -13.074 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.018 -3.048 -12.679 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.417 -2.876 -14.376 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.872 -3.000 -15.079 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.132 -2.962 -13.823 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.179 -4.443 -14.084 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.610 -5.134 -13.889 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.311 -5.177 -14.413 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.906 -5.351 -12.689 1.00 0.00 H new ATOM 79 N PHE A 6 11.645 -4.473 -11.811 1.00 0.00 N ATOM 80 CA PHE A 6 13.096 -4.588 -11.713 1.00 0.00 C ATOM 81 C PHE A 6 13.546 -4.567 -10.255 1.00 0.00 C ATOM 82 O PHE A 6 14.707 -4.288 -9.956 1.00 0.00 O ATOM 83 CB PHE A 6 13.772 -3.451 -12.483 1.00 0.00 C ATOM 84 CG PHE A 6 14.624 -3.925 -13.626 1.00 0.00 C ATOM 85 CD1 PHE A 6 14.095 -4.748 -14.607 1.00 0.00 C ATOM 86 CD2 PHE A 6 15.954 -3.549 -13.718 1.00 0.00 C ATOM 87 CE1 PHE A 6 14.876 -5.186 -15.660 1.00 0.00 C ATOM 88 CE2 PHE A 6 16.740 -3.983 -14.769 1.00 0.00 C ATOM 89 CZ PHE A 6 16.200 -4.803 -15.741 1.00 0.00 C ATOM 0 H PHE A 6 11.175 -5.323 -12.123 1.00 0.00 H new ATOM 0 HA PHE A 6 13.390 -5.541 -12.152 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.006 -2.777 -12.866 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.390 -2.874 -11.795 1.00 0.00 H new ATOM 0 HD1 PHE A 6 13.060 -5.051 -14.548 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.382 -2.910 -12.960 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.451 -5.827 -16.418 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.775 -3.681 -14.830 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.812 -5.144 -16.563 1.00 0.00 H new ATOM 99 N LYS A 7 12.618 -4.865 -9.352 1.00 0.00 N ATOM 100 CA LYS A 7 12.917 -4.882 -7.925 1.00 0.00 C ATOM 101 C LYS A 7 13.131 -6.309 -7.431 1.00 0.00 C ATOM 102 O LYS A 7 12.349 -7.207 -7.741 1.00 0.00 O ATOM 103 CB LYS A 7 11.782 -4.223 -7.138 1.00 0.00 C ATOM 104 CG LYS A 7 12.090 -2.801 -6.701 1.00 0.00 C ATOM 105 CD LYS A 7 13.230 -2.760 -5.698 1.00 0.00 C ATOM 106 CE LYS A 7 12.726 -2.938 -4.274 1.00 0.00 C ATOM 107 NZ LYS A 7 12.857 -4.347 -3.811 1.00 0.00 N ATOM 0 H LYS A 7 11.652 -5.098 -9.583 1.00 0.00 H new ATOM 0 HA LYS A 7 13.837 -4.319 -7.765 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.881 -4.219 -7.751 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.565 -4.826 -6.256 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.349 -2.200 -7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.199 -2.354 -6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.950 -3.545 -5.931 1.00 0.00 H new ATOM 0 HD3 LYS A 7 13.757 -1.809 -5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.286 -2.283 -3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.681 -2.633 -4.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.884 -4.370 -2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.044 -4.900 -4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.735 -4.756 -4.189 1.00 0.00 H new ATOM 121 N ALA A 8 14.194 -6.510 -6.659 1.00 0.00 N ATOM 122 CA ALA A 8 14.508 -7.827 -6.120 1.00 0.00 C ATOM 123 C ALA A 8 13.294 -8.443 -5.433 1.00 0.00 C ATOM 124 O ALA A 8 12.918 -8.038 -4.332 1.00 0.00 O ATOM 125 CB ALA A 8 15.675 -7.735 -5.148 1.00 0.00 C ATOM 0 H ALA A 8 14.852 -5.777 -6.393 1.00 0.00 H new ATOM 0 HA ALA A 8 14.790 -8.474 -6.951 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.899 -8.726 -4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.551 -7.345 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.413 -7.068 -4.327 1.00 0.00 H new ATOM 131 N CYS A 9 12.682 -9.423 -6.090 1.00 0.00 N ATOM 132 CA CYS A 9 11.509 -10.094 -5.544 1.00 0.00 C ATOM 133 C CYS A 9 11.901 -11.395 -4.850 1.00 0.00 C ATOM 134 O CYS A 9 12.708 -12.167 -5.366 1.00 0.00 O ATOM 135 CB CYS A 9 10.496 -10.381 -6.655 1.00 0.00 C ATOM 136 SG CYS A 9 11.107 -11.515 -7.943 1.00 0.00 S ATOM 0 H CYS A 9 12.980 -9.770 -7.002 1.00 0.00 H new ATOM 0 HA CYS A 9 11.053 -9.433 -4.808 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.595 -10.805 -6.210 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.208 -9.439 -7.122 1.00 0.00 H new ATOM 141 N ASN A 10 11.322 -11.631 -3.677 1.00 0.00 N ATOM 142 CA ASN A 10 11.611 -12.839 -2.912 1.00 0.00 C ATOM 143 C ASN A 10 10.363 -13.706 -2.772 1.00 0.00 C ATOM 144 O ASN A 10 9.239 -13.211 -2.689 1.00 0.00 O ATOM 145 CB ASN A 10 12.149 -12.473 -1.527 1.00 0.00 C ATOM 146 CG ASN A 10 13.482 -13.133 -1.231 1.00 0.00 C ATOM 147 OD1 ASN A 10 13.558 -14.080 -0.449 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.541 -12.633 -1.858 1.00 0.00 N ATOM 0 H ASN A 10 10.651 -11.002 -3.236 1.00 0.00 H new ATOM 0 HA ASN A 10 12.369 -13.408 -3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.259 -11.391 -1.457 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.424 -12.769 -0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.465 -13.035 -1.699 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.430 -11.847 -2.498 1.00 0.00 H new ATOM 155 N PRO A 11 10.564 -15.032 -2.746 1.00 0.00 N ATOM 156 CA PRO A 11 9.468 -15.996 -2.616 1.00 0.00 C ATOM 157 C PRO A 11 8.831 -15.966 -1.231 1.00 0.00 C ATOM 158 O PRO A 11 7.726 -16.472 -1.034 1.00 0.00 O ATOM 159 CB PRO A 11 10.150 -17.344 -2.863 1.00 0.00 C ATOM 160 CG PRO A 11 11.574 -17.122 -2.488 1.00 0.00 C ATOM 161 CD PRO A 11 11.877 -15.692 -2.841 1.00 0.00 C ATOM 0 HA PRO A 11 8.653 -15.783 -3.308 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.700 -18.132 -2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.058 -17.649 -3.905 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.730 -17.303 -1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.231 -17.805 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.599 -15.252 -2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.299 -15.606 -3.842 1.00 0.00 H new ATOM 169 N SER A 12 9.535 -15.370 -0.274 1.00 0.00 N ATOM 170 CA SER A 12 9.040 -15.278 1.095 1.00 0.00 C ATOM 171 C SER A 12 8.425 -13.907 1.359 1.00 0.00 C ATOM 172 O SER A 12 7.532 -13.765 2.193 1.00 0.00 O ATOM 173 CB SER A 12 10.173 -15.542 2.089 1.00 0.00 C ATOM 174 OG SER A 12 10.177 -16.894 2.510 1.00 0.00 O ATOM 0 H SER A 12 10.450 -14.944 -0.421 1.00 0.00 H new ATOM 0 HA SER A 12 8.267 -16.035 1.227 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.130 -15.299 1.627 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.061 -14.889 2.954 1.00 0.00 H new ATOM 0 HG SER A 12 10.911 -17.037 3.143 1.00 0.00 H new ATOM 180 N ASN A 13 8.911 -12.899 0.641 1.00 0.00 N ATOM 181 CA ASN A 13 8.411 -11.538 0.797 1.00 0.00 C ATOM 182 C ASN A 13 7.697 -11.073 -0.469 1.00 0.00 C ATOM 183 O ASN A 13 8.093 -10.087 -1.090 1.00 0.00 O ATOM 184 CB ASN A 13 9.561 -10.585 1.127 1.00 0.00 C ATOM 185 CG ASN A 13 9.106 -9.389 1.941 1.00 0.00 C ATOM 186 OD1 ASN A 13 7.914 -9.214 2.194 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.056 -8.559 2.354 1.00 0.00 N ATOM 0 H ASN A 13 9.650 -12.999 -0.054 1.00 0.00 H new ATOM 0 HA ASN A 13 7.696 -11.532 1.619 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.330 -11.125 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.018 -10.238 0.201 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.810 -7.736 2.905 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.032 -8.744 2.121 1.00 0.00 H new ATOM 194 N ASP A 14 6.643 -11.789 -0.844 1.00 0.00 N ATOM 195 CA ASP A 14 5.872 -11.449 -2.034 1.00 0.00 C ATOM 196 C ASP A 14 5.087 -10.158 -1.822 1.00 0.00 C ATOM 197 O ASP A 14 3.909 -10.189 -1.467 1.00 0.00 O ATOM 198 CB ASP A 14 4.917 -12.588 -2.392 1.00 0.00 C ATOM 199 CG ASP A 14 4.020 -12.977 -1.233 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.524 -13.598 -0.274 1.00 0.00 O ATOM 201 OD2 ASP A 14 2.813 -12.660 -1.285 1.00 0.00 O ATOM 0 H ASP A 14 6.303 -12.609 -0.341 1.00 0.00 H new ATOM 0 HA ASP A 14 6.570 -11.298 -2.858 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.301 -12.289 -3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.494 -13.457 -2.708 1.00 0.00 H new ATOM 206 N GLN A 15 5.748 -9.026 -2.042 1.00 0.00 N ATOM 207 CA GLN A 15 5.112 -7.725 -1.873 1.00 0.00 C ATOM 208 C GLN A 15 4.667 -7.158 -3.217 1.00 0.00 C ATOM 209 O GLN A 15 3.809 -6.278 -3.278 1.00 0.00 O ATOM 210 CB GLN A 15 6.070 -6.750 -1.187 1.00 0.00 C ATOM 211 CG GLN A 15 6.230 -7.002 0.304 1.00 0.00 C ATOM 212 CD GLN A 15 7.380 -6.221 0.908 1.00 0.00 C ATOM 213 OE1 GLN A 15 7.191 -5.434 1.837 1.00 0.00 O ATOM 214 NE2 GLN A 15 8.581 -6.433 0.383 1.00 0.00 N ATOM 0 H GLN A 15 6.723 -8.984 -2.338 1.00 0.00 H new ATOM 0 HA GLN A 15 4.231 -7.859 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.047 -6.817 -1.665 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.710 -5.732 -1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.305 -6.734 0.815 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.390 -8.067 0.473 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.692 -7.094 -0.386 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.393 -5.935 0.749 1.00 0.00 H new ATOM 223 N CYS A 16 5.257 -7.668 -4.293 1.00 0.00 N ATOM 224 CA CYS A 16 4.923 -7.212 -5.637 1.00 0.00 C ATOM 225 C CYS A 16 3.414 -7.226 -5.857 1.00 0.00 C ATOM 226 O CYS A 16 2.744 -8.222 -5.581 1.00 0.00 O ATOM 227 CB CYS A 16 5.610 -8.094 -6.682 1.00 0.00 C ATOM 228 SG CYS A 16 7.146 -7.386 -7.359 1.00 0.00 S ATOM 0 H CYS A 16 5.969 -8.398 -4.260 1.00 0.00 H new ATOM 0 HA CYS A 16 5.278 -6.187 -5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.835 -9.062 -6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.915 -8.277 -7.501 1.00 0.00 H new ATOM 233 N CYS A 17 2.884 -6.114 -6.355 1.00 0.00 N ATOM 234 CA CYS A 17 1.453 -5.997 -6.613 1.00 0.00 C ATOM 235 C CYS A 17 0.996 -7.039 -7.630 1.00 0.00 C ATOM 236 O CYS A 17 1.128 -6.843 -8.838 1.00 0.00 O ATOM 237 CB CYS A 17 1.119 -4.593 -7.119 1.00 0.00 C ATOM 238 SG CYS A 17 0.478 -3.472 -5.834 1.00 0.00 S ATOM 0 H CYS A 17 3.424 -5.281 -6.588 1.00 0.00 H new ATOM 0 HA CYS A 17 0.924 -6.174 -5.676 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.016 -4.153 -7.556 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.382 -4.672 -7.918 1.00 0.00 H new ATOM 243 N LYS A 18 0.458 -8.147 -7.132 1.00 0.00 N ATOM 244 CA LYS A 18 -0.021 -9.220 -7.995 1.00 0.00 C ATOM 245 C LYS A 18 -1.440 -8.937 -8.478 1.00 0.00 C ATOM 246 O LYS A 18 -2.019 -9.724 -9.227 1.00 0.00 O ATOM 247 CB LYS A 18 0.019 -10.557 -7.251 1.00 0.00 C ATOM 248 CG LYS A 18 1.325 -11.312 -7.428 1.00 0.00 C ATOM 249 CD LYS A 18 1.234 -12.327 -8.555 1.00 0.00 C ATOM 250 CE LYS A 18 0.771 -13.684 -8.047 1.00 0.00 C ATOM 251 NZ LYS A 18 -0.713 -13.812 -8.083 1.00 0.00 N ATOM 0 H LYS A 18 0.343 -8.325 -6.134 1.00 0.00 H new ATOM 0 HA LYS A 18 0.635 -9.275 -8.863 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.146 -10.377 -6.189 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.803 -11.182 -7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.129 -10.606 -7.637 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.581 -11.821 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.542 -11.966 -9.316 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.208 -12.429 -9.033 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.218 -14.471 -8.654 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.124 -13.829 -7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.976 -14.817 -8.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.125 -13.302 -7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.075 -13.407 -8.970 1.00 0.00 H new ATOM 265 N SER A 19 -1.994 -7.809 -8.046 1.00 0.00 N ATOM 266 CA SER A 19 -3.346 -7.424 -8.433 1.00 0.00 C ATOM 267 C SER A 19 -3.321 -6.476 -9.628 1.00 0.00 C ATOM 268 O SER A 19 -4.353 -6.201 -10.239 1.00 0.00 O ATOM 269 CB SER A 19 -4.066 -6.761 -7.257 1.00 0.00 C ATOM 270 OG SER A 19 -5.466 -6.972 -7.331 1.00 0.00 O ATOM 0 H SER A 19 -1.527 -7.145 -7.428 1.00 0.00 H new ATOM 0 HA SER A 19 -3.886 -8.327 -8.719 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.684 -7.163 -6.319 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.856 -5.691 -7.254 1.00 0.00 H new ATOM 0 HG SER A 19 -5.903 -6.540 -6.568 1.00 0.00 H new ATOM 276 N SER A 20 -2.132 -5.980 -9.956 1.00 0.00 N ATOM 277 CA SER A 20 -1.970 -5.060 -11.076 1.00 0.00 C ATOM 278 C SER A 20 -1.304 -5.756 -12.259 1.00 0.00 C ATOM 279 O SER A 20 -1.975 -6.211 -13.185 1.00 0.00 O ATOM 280 CB SER A 20 -1.142 -3.846 -10.650 1.00 0.00 C ATOM 281 OG SER A 20 -1.975 -2.744 -10.337 1.00 0.00 O ATOM 0 H SER A 20 -1.267 -6.200 -9.462 1.00 0.00 H new ATOM 0 HA SER A 20 -2.960 -4.725 -11.385 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.533 -4.103 -9.783 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.456 -3.571 -11.451 1.00 0.00 H new ATOM 0 HG SER A 20 -1.421 -1.982 -10.066 1.00 0.00 H new ATOM 287 N LYS A 21 0.022 -5.834 -12.221 1.00 0.00 N ATOM 288 CA LYS A 21 0.781 -6.475 -13.288 1.00 0.00 C ATOM 289 C LYS A 21 2.206 -6.777 -12.835 1.00 0.00 C ATOM 290 O LYS A 21 3.110 -6.935 -13.657 1.00 0.00 O ATOM 291 CB LYS A 21 0.809 -5.581 -14.530 1.00 0.00 C ATOM 292 CG LYS A 21 1.068 -4.117 -14.220 1.00 0.00 C ATOM 293 CD LYS A 21 -0.218 -3.307 -14.242 1.00 0.00 C ATOM 294 CE LYS A 21 -0.426 -2.627 -15.586 1.00 0.00 C ATOM 295 NZ LYS A 21 -1.048 -3.545 -16.581 1.00 0.00 N ATOM 0 H LYS A 21 0.593 -5.461 -11.463 1.00 0.00 H new ATOM 0 HA LYS A 21 0.289 -7.416 -13.536 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.581 -5.942 -15.210 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.143 -5.670 -15.053 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.538 -4.029 -13.240 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.769 -3.708 -14.948 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.064 -3.960 -14.029 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.189 -2.555 -13.453 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.060 -1.750 -15.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.532 -2.274 -15.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.189 -3.040 -17.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.423 -4.362 -16.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.966 -3.875 -16.222 1.00 0.00 H new ATOM 309 N LEU A 22 2.400 -6.859 -11.523 1.00 0.00 N ATOM 310 CA LEU A 22 3.716 -7.145 -10.961 1.00 0.00 C ATOM 311 C LEU A 22 3.812 -8.600 -10.515 1.00 0.00 C ATOM 312 O LEU A 22 3.139 -9.019 -9.573 1.00 0.00 O ATOM 313 CB LEU A 22 3.999 -6.218 -9.778 1.00 0.00 C ATOM 314 CG LEU A 22 3.584 -4.757 -9.956 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.206 -3.889 -8.873 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.979 -4.255 -11.337 1.00 0.00 C ATOM 0 H LEU A 22 1.664 -6.732 -10.829 1.00 0.00 H new ATOM 0 HA LEU A 22 4.461 -6.972 -11.737 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.489 -6.615 -8.901 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.068 -6.248 -9.566 1.00 0.00 H new ATOM 0 HG LEU A 22 2.500 -4.694 -9.865 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.899 -2.853 -9.016 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.873 -4.234 -7.894 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.292 -3.957 -8.931 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.676 -3.214 -11.446 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.060 -4.333 -11.457 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.485 -4.858 -12.099 1.00 0.00 H new ATOM 328 N VAL A 23 4.657 -9.368 -11.197 1.00 0.00 N ATOM 329 CA VAL A 23 4.845 -10.776 -10.869 1.00 0.00 C ATOM 330 C VAL A 23 6.326 -11.136 -10.823 1.00 0.00 C ATOM 331 O VAL A 23 7.069 -10.877 -11.769 1.00 0.00 O ATOM 332 CB VAL A 23 4.138 -11.689 -11.889 1.00 0.00 C ATOM 333 CG1 VAL A 23 2.631 -11.492 -11.826 1.00 0.00 C ATOM 334 CG2 VAL A 23 4.661 -11.425 -13.293 1.00 0.00 C ATOM 0 H VAL A 23 5.222 -9.038 -11.980 1.00 0.00 H new ATOM 0 HA VAL A 23 4.404 -10.934 -9.885 1.00 0.00 H new ATOM 0 HB VAL A 23 4.356 -12.726 -11.635 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.148 -12.145 -12.553 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.274 -11.736 -10.826 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.390 -10.454 -12.054 1.00 0.00 H new ATOM 0 HG21 VAL A 23 4.151 -12.079 -14.000 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.475 -10.385 -13.561 1.00 0.00 H new ATOM 0 HG23 VAL A 23 5.733 -11.622 -13.325 1.00 0.00 H new ATOM 344 N CYS A 24 6.748 -11.737 -9.715 1.00 0.00 N ATOM 345 CA CYS A 24 8.140 -12.134 -9.544 1.00 0.00 C ATOM 346 C CYS A 24 8.591 -13.044 -10.683 1.00 0.00 C ATOM 347 O CYS A 24 8.213 -14.215 -10.742 1.00 0.00 O ATOM 348 CB CYS A 24 8.328 -12.846 -8.203 1.00 0.00 C ATOM 349 SG CYS A 24 10.063 -13.228 -7.800 1.00 0.00 S ATOM 0 H CYS A 24 6.146 -11.959 -8.923 1.00 0.00 H new ATOM 0 HA CYS A 24 8.753 -11.233 -9.559 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.911 -12.223 -7.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.756 -13.774 -8.213 1.00 0.00 H new ATOM 354 N SER A 25 9.400 -12.498 -11.584 1.00 0.00 N ATOM 355 CA SER A 25 9.900 -13.259 -12.724 1.00 0.00 C ATOM 356 C SER A 25 10.495 -14.589 -12.270 1.00 0.00 C ATOM 357 O SER A 25 11.254 -14.644 -11.302 1.00 0.00 O ATOM 358 CB SER A 25 10.952 -12.449 -13.483 1.00 0.00 C ATOM 359 OG SER A 25 10.933 -12.758 -14.866 1.00 0.00 O ATOM 0 H SER A 25 9.724 -11.531 -11.548 1.00 0.00 H new ATOM 0 HA SER A 25 9.061 -13.464 -13.389 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.767 -11.384 -13.342 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.941 -12.657 -13.074 1.00 0.00 H new ATOM 0 HG SER A 25 11.613 -12.226 -15.329 1.00 0.00 H new ATOM 365 N ARG A 26 10.144 -15.659 -12.976 1.00 0.00 N ATOM 366 CA ARG A 26 10.642 -16.989 -12.646 1.00 0.00 C ATOM 367 C ARG A 26 12.094 -17.150 -13.086 1.00 0.00 C ATOM 368 O ARG A 26 12.903 -17.755 -12.382 1.00 0.00 O ATOM 369 CB ARG A 26 9.775 -18.060 -13.310 1.00 0.00 C ATOM 370 CG ARG A 26 9.750 -17.969 -14.827 1.00 0.00 C ATOM 371 CD ARG A 26 8.461 -18.539 -15.399 1.00 0.00 C ATOM 372 NE ARG A 26 8.268 -18.161 -16.796 1.00 0.00 N ATOM 373 CZ ARG A 26 7.121 -18.318 -17.448 1.00 0.00 C ATOM 374 NH1 ARG A 26 6.071 -18.842 -16.832 1.00 0.00 N ATOM 375 NH2 ARG A 26 7.024 -17.950 -18.720 1.00 0.00 N ATOM 0 H ARG A 26 9.517 -15.631 -13.780 1.00 0.00 H new ATOM 0 HA ARG A 26 10.593 -17.110 -11.564 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.142 -19.044 -13.020 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.756 -17.976 -12.933 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.855 -16.928 -15.132 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.602 -18.509 -15.239 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.477 -19.626 -15.316 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.615 -18.187 -14.808 1.00 0.00 H new ATOM 0 HE ARG A 26 9.057 -17.754 -17.299 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.142 -19.126 -15.855 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.192 -18.961 -17.335 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.830 -17.547 -19.197 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.143 -18.071 -19.220 1.00 0.00 H new ATOM 389 N LYS A 27 12.417 -16.606 -14.254 1.00 0.00 N ATOM 390 CA LYS A 27 13.772 -16.688 -14.788 1.00 0.00 C ATOM 391 C LYS A 27 14.720 -15.784 -14.007 1.00 0.00 C ATOM 392 O LYS A 27 15.716 -16.245 -13.449 1.00 0.00 O ATOM 393 CB LYS A 27 13.782 -16.299 -16.268 1.00 0.00 C ATOM 394 CG LYS A 27 14.885 -16.974 -17.066 1.00 0.00 C ATOM 395 CD LYS A 27 14.516 -17.095 -18.535 1.00 0.00 C ATOM 396 CE LYS A 27 14.941 -15.863 -19.320 1.00 0.00 C ATOM 397 NZ LYS A 27 14.305 -15.817 -20.666 1.00 0.00 N ATOM 0 H LYS A 27 11.759 -16.103 -14.850 1.00 0.00 H new ATOM 0 HA LYS A 27 14.115 -17.718 -14.687 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.818 -16.554 -16.709 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.895 -15.218 -16.350 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.808 -16.403 -16.968 1.00 0.00 H new ATOM 0 HG3 LYS A 27 15.078 -17.965 -16.656 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.991 -17.980 -18.959 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.439 -17.235 -18.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.674 -14.966 -18.761 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.025 -15.859 -19.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.620 -14.963 -21.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.580 -16.660 -21.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.271 -15.795 -20.561 1.00 0.00 H new ATOM 411 N THR A 28 14.404 -14.493 -13.970 1.00 0.00 N ATOM 412 CA THR A 28 15.228 -13.525 -13.258 1.00 0.00 C ATOM 413 C THR A 28 14.814 -13.422 -11.794 1.00 0.00 C ATOM 414 O THR A 28 13.808 -14.000 -11.382 1.00 0.00 O ATOM 415 CB THR A 28 15.140 -12.129 -13.903 1.00 0.00 C ATOM 416 OG1 THR A 28 13.833 -11.578 -13.703 1.00 0.00 O ATOM 417 CG2 THR A 28 15.442 -12.202 -15.392 1.00 0.00 C ATOM 0 H THR A 28 13.583 -14.094 -14.425 1.00 0.00 H new ATOM 0 HA THR A 28 16.256 -13.881 -13.319 1.00 0.00 H new ATOM 0 HB THR A 28 15.881 -11.486 -13.428 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.782 -10.695 -14.125 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.374 -11.205 -15.826 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.448 -12.595 -15.540 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.721 -12.859 -15.878 1.00 0.00 H new ATOM 425 N ARG A 29 15.596 -12.683 -11.013 1.00 0.00 N ATOM 426 CA ARG A 29 15.310 -12.506 -9.595 1.00 0.00 C ATOM 427 C ARG A 29 14.552 -11.204 -9.352 1.00 0.00 C ATOM 428 O ARG A 29 14.129 -10.921 -8.231 1.00 0.00 O ATOM 429 CB ARG A 29 16.609 -12.510 -8.787 1.00 0.00 C ATOM 430 CG ARG A 29 16.430 -12.968 -7.349 1.00 0.00 C ATOM 431 CD ARG A 29 16.076 -14.445 -7.274 1.00 0.00 C ATOM 432 NE ARG A 29 16.020 -14.926 -5.897 1.00 0.00 N ATOM 433 CZ ARG A 29 17.098 -15.165 -5.157 1.00 0.00 C ATOM 434 NH1 ARG A 29 18.308 -14.968 -5.661 1.00 0.00 N ATOM 435 NH2 ARG A 29 16.966 -15.601 -3.911 1.00 0.00 N ATOM 0 H ARG A 29 16.432 -12.198 -11.339 1.00 0.00 H new ATOM 0 HA ARG A 29 14.685 -13.337 -9.269 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.331 -13.161 -9.280 1.00 0.00 H new ATOM 0 HB3 ARG A 29 17.032 -11.505 -8.790 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.348 -12.784 -6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 29 15.645 -12.380 -6.874 1.00 0.00 H new ATOM 0 HD2 ARG A 29 15.112 -14.611 -7.755 1.00 0.00 H new ATOM 0 HD3 ARG A 29 16.814 -15.023 -7.830 1.00 0.00 H new ATOM 0 HE ARG A 29 15.103 -15.088 -5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.413 -14.632 -6.618 1.00 0.00 H new ATOM 0 HH12 ARG A 29 19.134 -15.152 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.036 -15.753 -3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.794 -15.784 -3.344 1.00 0.00 H new ATOM 449 N TRP A 30 14.383 -10.418 -10.409 1.00 0.00 N ATOM 450 CA TRP A 30 13.676 -9.146 -10.310 1.00 0.00 C ATOM 451 C TRP A 30 12.247 -9.276 -10.826 1.00 0.00 C ATOM 452 O TRP A 30 11.984 -10.017 -11.773 1.00 0.00 O ATOM 453 CB TRP A 30 14.419 -8.064 -11.095 1.00 0.00 C ATOM 454 CG TRP A 30 14.747 -8.469 -12.500 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.863 -8.692 -13.517 1.00 0.00 C ATOM 456 CD2 TRP A 30 16.051 -8.701 -13.042 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.539 -9.049 -14.658 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.883 -9.061 -14.394 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.345 -8.638 -12.519 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.960 -9.357 -15.225 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.413 -8.933 -13.345 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.216 -9.288 -14.686 1.00 0.00 C ATOM 0 H TRP A 30 14.726 -10.639 -11.344 1.00 0.00 H new ATOM 0 HA TRP A 30 13.638 -8.860 -9.259 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.811 -7.160 -11.118 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.342 -7.815 -10.572 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.790 -8.601 -13.436 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.110 -9.270 -15.557 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.508 -8.364 -11.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.810 -9.631 -16.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.417 -8.889 -12.950 1.00 0.00 H new ATOM 0 HH2 TRP A 30 19.072 -9.511 -15.306 1.00 0.00 H new ATOM 473 N CYS A 31 11.328 -8.551 -10.198 1.00 0.00 N ATOM 474 CA CYS A 31 9.925 -8.585 -10.593 1.00 0.00 C ATOM 475 C CYS A 31 9.748 -8.062 -12.015 1.00 0.00 C ATOM 476 O CYS A 31 10.419 -7.117 -12.428 1.00 0.00 O ATOM 477 CB CYS A 31 9.080 -7.756 -9.624 1.00 0.00 C ATOM 478 SG CYS A 31 7.952 -8.744 -8.589 1.00 0.00 S ATOM 0 H CYS A 31 11.530 -7.932 -9.413 1.00 0.00 H new ATOM 0 HA CYS A 31 9.589 -9.622 -10.561 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.745 -7.185 -8.976 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.495 -7.035 -10.194 1.00 0.00 H new ATOM 483 N ALA A 32 8.839 -8.683 -12.760 1.00 0.00 N ATOM 484 CA ALA A 32 8.571 -8.279 -14.134 1.00 0.00 C ATOM 485 C ALA A 32 7.079 -8.059 -14.361 1.00 0.00 C ATOM 486 O ALA A 32 6.268 -8.258 -13.457 1.00 0.00 O ATOM 487 CB ALA A 32 9.106 -9.322 -15.105 1.00 0.00 C ATOM 0 H ALA A 32 8.276 -9.468 -12.434 1.00 0.00 H new ATOM 0 HA ALA A 32 9.083 -7.334 -14.315 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.899 -9.007 -16.128 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.182 -9.428 -14.969 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.621 -10.279 -14.915 1.00 0.00 H new ATOM 493 N TYR A 33 6.725 -7.646 -15.573 1.00 0.00 N ATOM 494 CA TYR A 33 5.331 -7.395 -15.918 1.00 0.00 C ATOM 495 C TYR A 33 4.520 -8.687 -15.880 1.00 0.00 C ATOM 496 O TYR A 33 5.062 -9.766 -15.644 1.00 0.00 O ATOM 497 CB TYR A 33 5.233 -6.759 -17.305 1.00 0.00 C ATOM 498 CG TYR A 33 6.021 -5.476 -17.440 1.00 0.00 C ATOM 499 CD1 TYR A 33 5.711 -4.363 -16.667 1.00 0.00 C ATOM 500 CD2 TYR A 33 7.075 -5.376 -18.339 1.00 0.00 C ATOM 501 CE1 TYR A 33 6.428 -3.188 -16.787 1.00 0.00 C ATOM 502 CE2 TYR A 33 7.799 -4.206 -18.465 1.00 0.00 C ATOM 503 CZ TYR A 33 7.472 -3.114 -17.687 1.00 0.00 C ATOM 504 OH TYR A 33 8.189 -1.947 -17.810 1.00 0.00 O ATOM 0 H TYR A 33 7.384 -7.478 -16.333 1.00 0.00 H new ATOM 0 HA TYR A 33 4.919 -6.706 -15.180 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.587 -7.473 -18.049 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.186 -6.558 -17.530 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.896 -4.418 -15.961 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.333 -6.228 -18.950 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.173 -2.332 -16.180 1.00 0.00 H new ATOM 0 HE2 TYR A 33 8.616 -4.146 -19.168 1.00 0.00 H new ATOM 0 HH TYR A 33 8.889 -2.063 -18.486 1.00 0.00 H new