USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 15 GLN : amide:sc=-0.00792 X(o=-0.0079,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 116:sc= -0.286 USER MOD Single : A 32 LYS NZ :NH3+ 177:sc= 0.00381 (180deg=0.000572) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 5.047 8.823 2.120 1.00 0.00 N ATOM 19 CA CYS A 2 4.623 7.460 1.670 1.00 0.00 C ATOM 20 C CYS A 2 3.550 6.889 2.608 1.00 0.00 C ATOM 21 O CYS A 2 3.312 7.406 3.684 1.00 0.00 O ATOM 22 CB CYS A 2 5.898 6.609 1.713 1.00 0.00 C ATOM 23 SG CYS A 2 6.257 6.118 3.419 1.00 0.00 S ATOM 0 HA CYS A 2 4.182 7.477 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.775 5.724 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.736 7.174 1.304 1.00 0.00 H new ATOM 28 N LEU A 3 2.901 5.828 2.199 1.00 0.00 N ATOM 29 CA LEU A 3 1.839 5.215 3.051 1.00 0.00 C ATOM 30 C LEU A 3 2.371 3.947 3.722 1.00 0.00 C ATOM 31 O LEU A 3 2.840 3.037 3.063 1.00 0.00 O ATOM 32 CB LEU A 3 0.698 4.870 2.088 1.00 0.00 C ATOM 33 CG LEU A 3 -0.010 6.151 1.638 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.006 5.819 0.523 1.00 0.00 C ATOM 35 CD2 LEU A 3 -0.760 6.766 2.824 1.00 0.00 C ATOM 0 H LEU A 3 3.062 5.359 1.308 1.00 0.00 H new ATOM 0 HA LEU A 3 1.511 5.886 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.090 4.337 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.013 4.204 2.577 1.00 0.00 H new ATOM 0 HG LEU A 3 0.729 6.862 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.510 6.731 0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.474 5.382 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.744 5.108 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.264 7.678 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.498 6.055 3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.052 7.003 3.619 1.00 0.00 H new ATOM 47 N GLU A 4 2.296 3.879 5.027 1.00 0.00 N ATOM 48 CA GLU A 4 2.793 2.665 5.749 1.00 0.00 C ATOM 49 C GLU A 4 1.826 1.491 5.542 1.00 0.00 C ATOM 50 O GLU A 4 0.899 1.568 4.759 1.00 0.00 O ATOM 51 CB GLU A 4 2.843 3.065 7.227 1.00 0.00 C ATOM 52 CG GLU A 4 3.927 4.125 7.438 1.00 0.00 C ATOM 53 CD GLU A 4 3.665 4.862 8.753 1.00 0.00 C ATOM 54 OE1 GLU A 4 2.858 5.778 8.746 1.00 0.00 O ATOM 55 OE2 GLU A 4 4.273 4.497 9.745 1.00 0.00 O ATOM 0 H GLU A 4 1.912 4.611 5.625 1.00 0.00 H new ATOM 0 HA GLU A 4 3.768 2.343 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.874 3.454 7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.051 2.191 7.844 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.911 3.656 7.460 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.929 4.830 6.607 1.00 0.00 H new ATOM 62 N ILE A 5 2.041 0.405 6.239 1.00 0.00 N ATOM 63 CA ILE A 5 1.144 -0.784 6.092 1.00 0.00 C ATOM 64 C ILE A 5 -0.273 -0.461 6.593 1.00 0.00 C ATOM 65 O ILE A 5 -0.466 0.404 7.429 1.00 0.00 O ATOM 66 CB ILE A 5 1.796 -1.885 6.947 1.00 0.00 C ATOM 67 CG1 ILE A 5 1.015 -3.194 6.793 1.00 0.00 C ATOM 68 CG2 ILE A 5 1.802 -1.473 8.423 1.00 0.00 C ATOM 69 CD1 ILE A 5 1.309 -3.809 5.424 1.00 0.00 C ATOM 0 H ILE A 5 2.803 0.289 6.907 1.00 0.00 H new ATOM 0 HA ILE A 5 1.036 -1.091 5.052 1.00 0.00 H new ATOM 0 HB ILE A 5 2.822 -2.028 6.608 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.294 -3.891 7.583 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.054 -3.006 6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.266 -2.260 9.018 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.367 -0.548 8.540 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.778 -1.318 8.762 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.753 -4.740 5.316 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.008 -3.114 4.640 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.376 -4.012 5.338 1.00 0.00 H new ATOM 81 N PHE A 6 -1.260 -1.160 6.078 1.00 0.00 N ATOM 82 CA PHE A 6 -2.682 -0.930 6.496 1.00 0.00 C ATOM 83 C PHE A 6 -3.086 0.539 6.287 1.00 0.00 C ATOM 84 O PHE A 6 -3.828 1.107 7.067 1.00 0.00 O ATOM 85 CB PHE A 6 -2.740 -1.316 7.983 1.00 0.00 C ATOM 86 CG PHE A 6 -2.890 -2.819 8.135 1.00 0.00 C ATOM 87 CD1 PHE A 6 -2.425 -3.691 7.137 1.00 0.00 C ATOM 88 CD2 PHE A 6 -3.489 -3.341 9.287 1.00 0.00 C ATOM 89 CE1 PHE A 6 -2.563 -5.073 7.292 1.00 0.00 C ATOM 90 CE2 PHE A 6 -3.626 -4.725 9.442 1.00 0.00 C ATOM 91 CZ PHE A 6 -3.162 -5.591 8.445 1.00 0.00 C ATOM 0 H PHE A 6 -1.138 -1.890 5.376 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.378 -1.522 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.833 -0.982 8.487 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.577 -0.810 8.464 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.960 -3.293 6.248 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.846 -2.674 10.058 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.207 -5.741 6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.090 -5.125 10.331 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.266 -6.659 8.566 1.00 0.00 H new ATOM 101 N LYS A 7 -2.611 1.149 5.227 1.00 0.00 N ATOM 102 CA LYS A 7 -2.971 2.572 4.945 1.00 0.00 C ATOM 103 C LYS A 7 -3.876 2.637 3.712 1.00 0.00 C ATOM 104 O LYS A 7 -3.528 2.148 2.654 1.00 0.00 O ATOM 105 CB LYS A 7 -1.640 3.279 4.677 1.00 0.00 C ATOM 106 CG LYS A 7 -0.993 3.672 6.007 1.00 0.00 C ATOM 107 CD LYS A 7 -1.472 5.066 6.419 1.00 0.00 C ATOM 108 CE LYS A 7 -1.546 5.150 7.947 1.00 0.00 C ATOM 109 NZ LYS A 7 -2.598 6.166 8.233 1.00 0.00 N ATOM 0 H LYS A 7 -1.987 0.719 4.544 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.511 3.038 5.769 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.974 2.623 4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.804 4.165 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.251 2.945 6.777 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.093 3.663 5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.790 5.825 6.035 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.451 5.269 5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.803 4.184 8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.587 5.446 8.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.704 6.276 9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.324 7.077 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.502 5.854 7.824 1.00 0.00 H new ATOM 123 N ALA A 8 -5.039 3.228 3.846 1.00 0.00 N ATOM 124 CA ALA A 8 -5.984 3.319 2.687 1.00 0.00 C ATOM 125 C ALA A 8 -5.283 3.915 1.459 1.00 0.00 C ATOM 126 O ALA A 8 -4.846 5.051 1.472 1.00 0.00 O ATOM 127 CB ALA A 8 -7.112 4.239 3.159 1.00 0.00 C ATOM 0 H ALA A 8 -5.376 3.653 4.710 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.354 2.338 2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.846 4.354 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.594 3.804 4.035 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.701 5.215 3.418 1.00 0.00 H new ATOM 133 N CYS A 9 -5.174 3.149 0.399 1.00 0.00 N ATOM 134 CA CYS A 9 -4.504 3.657 -0.839 1.00 0.00 C ATOM 135 C CYS A 9 -5.404 3.424 -2.061 1.00 0.00 C ATOM 136 O CYS A 9 -6.285 2.584 -2.042 1.00 0.00 O ATOM 137 CB CYS A 9 -3.207 2.848 -0.955 1.00 0.00 C ATOM 138 SG CYS A 9 -3.591 1.113 -1.306 1.00 0.00 S ATOM 0 H CYS A 9 -5.521 2.192 0.339 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.307 4.728 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.582 3.259 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.637 2.923 -0.029 1.00 0.00 H new ATOM 143 N ASN A 10 -5.189 4.164 -3.121 1.00 0.00 N ATOM 144 CA ASN A 10 -6.032 3.990 -4.345 1.00 0.00 C ATOM 145 C ASN A 10 -5.255 3.236 -5.433 1.00 0.00 C ATOM 146 O ASN A 10 -4.038 3.269 -5.459 1.00 0.00 O ATOM 147 CB ASN A 10 -6.354 5.411 -4.815 1.00 0.00 C ATOM 148 CG ASN A 10 -7.576 5.942 -4.059 1.00 0.00 C ATOM 149 OD1 ASN A 10 -8.642 5.361 -4.117 1.00 0.00 O ATOM 150 ND2 ASN A 10 -7.467 7.033 -3.350 1.00 0.00 N ATOM 0 H ASN A 10 -4.467 4.881 -3.192 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.932 3.411 -4.138 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.498 6.063 -4.645 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.549 5.414 -5.887 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.276 7.397 -2.846 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.573 7.522 -3.300 1.00 0.00 H new ATOM 157 N PRO A 11 -5.990 2.590 -6.310 1.00 0.00 N ATOM 158 CA PRO A 11 -5.361 1.832 -7.425 1.00 0.00 C ATOM 159 C PRO A 11 -4.744 2.801 -8.445 1.00 0.00 C ATOM 160 O PRO A 11 -3.744 2.501 -9.069 1.00 0.00 O ATOM 161 CB PRO A 11 -6.527 1.053 -8.032 1.00 0.00 C ATOM 162 CG PRO A 11 -7.745 1.840 -7.671 1.00 0.00 C ATOM 163 CD PRO A 11 -7.458 2.506 -6.351 1.00 0.00 C ATOM 0 HA PRO A 11 -4.550 1.180 -7.102 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.421 0.962 -9.113 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.577 0.041 -7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.967 2.582 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.617 1.190 -7.594 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.917 3.493 -6.293 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.849 1.924 -5.516 1.00 0.00 H new ATOM 171 N SER A 12 -5.328 3.967 -8.604 1.00 0.00 N ATOM 172 CA SER A 12 -4.777 4.970 -9.565 1.00 0.00 C ATOM 173 C SER A 12 -3.711 5.828 -8.872 1.00 0.00 C ATOM 174 O SER A 12 -2.739 6.233 -9.481 1.00 0.00 O ATOM 175 CB SER A 12 -5.973 5.833 -9.969 1.00 0.00 C ATOM 176 OG SER A 12 -5.712 6.441 -11.227 1.00 0.00 O ATOM 0 H SER A 12 -6.166 4.265 -8.106 1.00 0.00 H new ATOM 0 HA SER A 12 -4.304 4.500 -10.427 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.873 5.222 -10.028 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.156 6.598 -9.214 1.00 0.00 H new ATOM 0 HG SER A 12 -6.478 6.993 -11.489 1.00 0.00 H new ATOM 182 N ASN A 13 -3.891 6.106 -7.602 1.00 0.00 N ATOM 183 CA ASN A 13 -2.897 6.937 -6.860 1.00 0.00 C ATOM 184 C ASN A 13 -2.082 6.054 -5.909 1.00 0.00 C ATOM 185 O ASN A 13 -2.347 5.987 -4.722 1.00 0.00 O ATOM 186 CB ASN A 13 -3.733 7.955 -6.075 1.00 0.00 C ATOM 187 CG ASN A 13 -4.356 8.965 -7.043 1.00 0.00 C ATOM 188 OD1 ASN A 13 -5.407 8.721 -7.601 1.00 0.00 O ATOM 189 ND2 ASN A 13 -3.749 10.099 -7.265 1.00 0.00 N ATOM 0 H ASN A 13 -4.687 5.791 -7.048 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.186 7.428 -7.525 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.515 7.443 -5.515 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.106 8.472 -5.348 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.157 10.779 -7.906 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.866 10.305 -6.797 1.00 0.00 H new ATOM 196 N ASP A 14 -1.091 5.373 -6.427 1.00 0.00 N ATOM 197 CA ASP A 14 -0.251 4.488 -5.564 1.00 0.00 C ATOM 198 C ASP A 14 0.827 5.312 -4.853 1.00 0.00 C ATOM 199 O ASP A 14 1.698 5.884 -5.481 1.00 0.00 O ATOM 200 CB ASP A 14 0.385 3.479 -6.524 1.00 0.00 C ATOM 201 CG ASP A 14 -0.495 2.229 -6.614 1.00 0.00 C ATOM 202 OD1 ASP A 14 -1.601 2.339 -7.119 1.00 0.00 O ATOM 203 OD2 ASP A 14 -0.046 1.183 -6.178 1.00 0.00 O ATOM 0 H ASP A 14 -0.827 5.392 -7.412 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.835 3.994 -4.788 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.502 3.925 -7.511 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.382 3.210 -6.176 1.00 0.00 H new ATOM 208 N GLN A 15 0.770 5.376 -3.546 1.00 0.00 N ATOM 209 CA GLN A 15 1.788 6.162 -2.784 1.00 0.00 C ATOM 210 C GLN A 15 2.260 5.367 -1.558 1.00 0.00 C ATOM 211 O GLN A 15 2.401 5.902 -0.476 1.00 0.00 O ATOM 212 CB GLN A 15 1.058 7.443 -2.361 1.00 0.00 C ATOM 213 CG GLN A 15 1.744 8.659 -2.990 1.00 0.00 C ATOM 214 CD GLN A 15 2.588 9.376 -1.932 1.00 0.00 C ATOM 215 OE1 GLN A 15 2.191 10.403 -1.417 1.00 0.00 O ATOM 216 NE2 GLN A 15 3.742 8.876 -1.583 1.00 0.00 N ATOM 0 H GLN A 15 0.061 4.917 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 15 2.677 6.380 -3.375 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.015 7.399 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.061 7.533 -1.275 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.375 8.344 -3.821 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.997 9.340 -3.397 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.076 8.014 -2.015 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.310 9.347 -0.879 1.00 0.00 H new ATOM 225 N CYS A 16 2.505 4.089 -1.726 1.00 0.00 N ATOM 226 CA CYS A 16 2.964 3.247 -0.577 1.00 0.00 C ATOM 227 C CYS A 16 4.468 3.432 -0.334 1.00 0.00 C ATOM 228 O CYS A 16 5.194 3.893 -1.196 1.00 0.00 O ATOM 229 CB CYS A 16 2.666 1.808 -0.999 1.00 0.00 C ATOM 230 SG CYS A 16 2.280 0.820 0.465 1.00 0.00 S ATOM 0 H CYS A 16 2.406 3.592 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 16 2.462 3.518 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.828 1.788 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.525 1.385 -1.521 1.00 0.00 H new ATOM 235 N CYS A 17 4.940 3.070 0.836 1.00 0.00 N ATOM 236 CA CYS A 17 6.397 3.220 1.139 1.00 0.00 C ATOM 237 C CYS A 17 7.189 2.056 0.528 1.00 0.00 C ATOM 238 O CYS A 17 6.975 0.905 0.861 1.00 0.00 O ATOM 239 CB CYS A 17 6.498 3.197 2.667 1.00 0.00 C ATOM 240 SG CYS A 17 7.539 4.569 3.225 1.00 0.00 S ATOM 0 H CYS A 17 4.379 2.678 1.592 1.00 0.00 H new ATOM 0 HA CYS A 17 6.809 4.139 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.505 3.277 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.919 2.248 3.000 1.00 0.00 H new ATOM 245 N LYS A 18 8.105 2.352 -0.362 1.00 0.00 N ATOM 246 CA LYS A 18 8.920 1.269 -0.999 1.00 0.00 C ATOM 247 C LYS A 18 10.053 0.832 -0.062 1.00 0.00 C ATOM 248 O LYS A 18 10.442 -0.321 -0.047 1.00 0.00 O ATOM 249 CB LYS A 18 9.494 1.890 -2.275 1.00 0.00 C ATOM 250 CG LYS A 18 8.374 2.087 -3.301 1.00 0.00 C ATOM 251 CD LYS A 18 8.528 3.453 -3.975 1.00 0.00 C ATOM 252 CE LYS A 18 7.212 3.837 -4.660 1.00 0.00 C ATOM 253 NZ LYS A 18 7.235 3.132 -5.975 1.00 0.00 N ATOM 0 H LYS A 18 8.324 3.298 -0.675 1.00 0.00 H new ATOM 0 HA LYS A 18 8.322 0.383 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.963 2.847 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.270 1.245 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.409 1.295 -4.049 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.403 2.020 -2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.799 4.207 -3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.335 3.420 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.353 3.529 -4.063 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.138 4.916 -4.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.364 3.348 -6.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.059 3.450 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.299 2.106 -5.818 1.00 0.00 H new ATOM 267 N SER A 19 10.582 1.744 0.719 1.00 0.00 N ATOM 268 CA SER A 19 11.690 1.386 1.661 1.00 0.00 C ATOM 269 C SER A 19 11.200 0.383 2.716 1.00 0.00 C ATOM 270 O SER A 19 11.964 -0.420 3.216 1.00 0.00 O ATOM 271 CB SER A 19 12.095 2.705 2.319 1.00 0.00 C ATOM 272 OG SER A 19 13.282 2.509 3.077 1.00 0.00 O ATOM 0 H SER A 19 10.294 2.722 0.745 1.00 0.00 H new ATOM 0 HA SER A 19 12.526 0.913 1.146 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.258 3.469 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.293 3.064 2.964 1.00 0.00 H new ATOM 0 HG SER A 19 13.544 3.354 3.498 1.00 0.00 H new ATOM 278 N SER A 20 9.930 0.420 3.050 1.00 0.00 N ATOM 279 CA SER A 20 9.387 -0.536 4.065 1.00 0.00 C ATOM 280 C SER A 20 8.771 -1.768 3.378 1.00 0.00 C ATOM 281 O SER A 20 8.018 -2.506 3.986 1.00 0.00 O ATOM 282 CB SER A 20 8.308 0.251 4.811 1.00 0.00 C ATOM 283 OG SER A 20 8.924 1.245 5.619 1.00 0.00 O ATOM 0 H SER A 20 9.248 1.072 2.662 1.00 0.00 H new ATOM 0 HA SER A 20 10.165 -0.906 4.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.625 0.716 4.101 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.715 -0.421 5.431 1.00 0.00 H new ATOM 0 HG SER A 20 8.235 1.752 6.097 1.00 0.00 H new ATOM 289 N LYS A 21 9.086 -1.993 2.116 1.00 0.00 N ATOM 290 CA LYS A 21 8.525 -3.170 1.374 1.00 0.00 C ATOM 291 C LYS A 21 6.989 -3.176 1.450 1.00 0.00 C ATOM 292 O LYS A 21 6.375 -4.185 1.747 1.00 0.00 O ATOM 293 CB LYS A 21 9.117 -4.410 2.060 1.00 0.00 C ATOM 294 CG LYS A 21 10.595 -4.554 1.677 1.00 0.00 C ATOM 295 CD LYS A 21 10.763 -5.713 0.689 1.00 0.00 C ATOM 296 CE LYS A 21 11.303 -6.942 1.428 1.00 0.00 C ATOM 297 NZ LYS A 21 11.134 -8.075 0.474 1.00 0.00 N ATOM 0 H LYS A 21 9.713 -1.404 1.568 1.00 0.00 H new ATOM 0 HA LYS A 21 8.781 -3.141 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.018 -4.321 3.142 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.565 -5.301 1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.957 -3.628 1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.196 -4.734 2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.807 -5.948 0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.447 -5.427 -0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.350 -6.809 1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.753 -7.119 2.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.483 -8.952 0.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.127 -8.183 0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.674 -7.882 -0.393 1.00 0.00 H new ATOM 311 N LEU A 22 6.367 -2.053 1.178 1.00 0.00 N ATOM 312 CA LEU A 22 4.873 -1.983 1.229 1.00 0.00 C ATOM 313 C LEU A 22 4.313 -1.653 -0.159 1.00 0.00 C ATOM 314 O LEU A 22 4.896 -0.886 -0.903 1.00 0.00 O ATOM 315 CB LEU A 22 4.547 -0.853 2.211 1.00 0.00 C ATOM 316 CG LEU A 22 5.046 -1.213 3.614 1.00 0.00 C ATOM 317 CD1 LEU A 22 4.997 0.029 4.503 1.00 0.00 C ATOM 318 CD2 LEU A 22 4.154 -2.303 4.214 1.00 0.00 C ATOM 0 H LEU A 22 6.831 -1.181 0.923 1.00 0.00 H new ATOM 0 HA LEU A 22 4.434 -2.930 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.013 0.074 1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.471 -0.679 2.233 1.00 0.00 H new ATOM 0 HG LEU A 22 6.071 -1.579 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.352 -0.224 5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.633 0.806 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.971 0.393 4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.511 -2.557 5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.128 -1.940 4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.186 -3.189 3.580 1.00 0.00 H new ATOM 330 N VAL A 23 3.186 -2.223 -0.510 1.00 0.00 N ATOM 331 CA VAL A 23 2.584 -1.940 -1.852 1.00 0.00 C ATOM 332 C VAL A 23 1.059 -1.823 -1.739 1.00 0.00 C ATOM 333 O VAL A 23 0.417 -2.594 -1.049 1.00 0.00 O ATOM 334 CB VAL A 23 2.980 -3.127 -2.747 1.00 0.00 C ATOM 335 CG1 VAL A 23 4.476 -3.047 -3.065 1.00 0.00 C ATOM 336 CG2 VAL A 23 2.685 -4.454 -2.034 1.00 0.00 C ATOM 0 H VAL A 23 2.657 -2.871 0.073 1.00 0.00 H new ATOM 0 HA VAL A 23 2.941 -0.997 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 23 2.400 -3.082 -3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.759 -3.887 -3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.688 -2.113 -3.585 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.048 -3.084 -2.138 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.970 -5.285 -2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.255 -4.503 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.620 -4.518 -1.810 1.00 0.00 H new ATOM 346 N CYS A 24 0.477 -0.860 -2.413 1.00 0.00 N ATOM 347 CA CYS A 24 -1.009 -0.679 -2.352 1.00 0.00 C ATOM 348 C CYS A 24 -1.717 -1.909 -2.934 1.00 0.00 C ATOM 349 O CYS A 24 -1.507 -2.272 -4.077 1.00 0.00 O ATOM 350 CB CYS A 24 -1.298 0.561 -3.205 1.00 0.00 C ATOM 351 SG CYS A 24 -3.081 0.875 -3.246 1.00 0.00 S ATOM 0 H CYS A 24 0.968 -0.190 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.367 -0.560 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.777 1.426 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.922 0.413 -4.217 1.00 0.00 H new ATOM 356 N SER A 25 -2.547 -2.552 -2.152 1.00 0.00 N ATOM 357 CA SER A 25 -3.267 -3.761 -2.649 1.00 0.00 C ATOM 358 C SER A 25 -4.781 -3.530 -2.617 1.00 0.00 C ATOM 359 O SER A 25 -5.352 -3.263 -1.575 1.00 0.00 O ATOM 360 CB SER A 25 -2.878 -4.879 -1.680 1.00 0.00 C ATOM 361 OG SER A 25 -2.883 -6.121 -2.370 1.00 0.00 O ATOM 0 H SER A 25 -2.757 -2.290 -1.189 1.00 0.00 H new ATOM 0 HA SER A 25 -3.004 -4.001 -3.679 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.890 -4.686 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.577 -4.911 -0.844 1.00 0.00 H new ATOM 0 HG SER A 25 -2.632 -6.839 -1.752 1.00 0.00 H new ATOM 367 N ARG A 26 -5.435 -3.648 -3.746 1.00 0.00 N ATOM 368 CA ARG A 26 -6.920 -3.454 -3.777 1.00 0.00 C ATOM 369 C ARG A 26 -7.609 -4.587 -3.004 1.00 0.00 C ATOM 370 O ARG A 26 -8.687 -4.413 -2.470 1.00 0.00 O ATOM 371 CB ARG A 26 -7.313 -3.498 -5.256 1.00 0.00 C ATOM 372 CG ARG A 26 -7.985 -2.179 -5.642 1.00 0.00 C ATOM 373 CD ARG A 26 -8.450 -2.246 -7.100 1.00 0.00 C ATOM 374 NE ARG A 26 -9.930 -2.082 -7.044 1.00 0.00 N ATOM 375 CZ ARG A 26 -10.698 -3.124 -6.853 1.00 0.00 C ATOM 376 NH1 ARG A 26 -10.916 -3.963 -7.833 1.00 0.00 N ATOM 377 NH2 ARG A 26 -11.247 -3.324 -5.683 1.00 0.00 N ATOM 0 H ARG A 26 -5.008 -3.869 -4.645 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.220 -2.514 -3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.430 -3.664 -5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.991 -4.332 -5.439 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.835 -1.987 -4.987 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.288 -1.352 -5.510 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.989 -1.460 -7.697 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.176 -3.196 -7.558 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.345 -1.157 -7.155 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.487 -3.805 -8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.515 -4.776 -7.685 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.076 -2.668 -4.921 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.846 -4.136 -5.533 1.00 0.00 H new ATOM 391 N LYS A 27 -6.984 -5.744 -2.934 1.00 0.00 N ATOM 392 CA LYS A 27 -7.587 -6.890 -2.186 1.00 0.00 C ATOM 393 C LYS A 27 -7.817 -6.494 -0.722 1.00 0.00 C ATOM 394 O LYS A 27 -8.885 -6.699 -0.179 1.00 0.00 O ATOM 395 CB LYS A 27 -6.554 -8.018 -2.292 1.00 0.00 C ATOM 396 CG LYS A 27 -7.186 -9.343 -1.860 1.00 0.00 C ATOM 397 CD LYS A 27 -6.798 -9.646 -0.411 1.00 0.00 C ATOM 398 CE LYS A 27 -7.335 -11.024 -0.016 1.00 0.00 C ATOM 399 NZ LYS A 27 -7.309 -11.039 1.474 1.00 0.00 N ATOM 0 H LYS A 27 -6.081 -5.940 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.554 -7.191 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.190 -8.095 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.692 -7.794 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.271 -9.288 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.850 -10.148 -2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.714 -9.621 -0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.203 -8.882 0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.346 -11.176 -0.394 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.717 -11.821 -0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.664 -11.954 1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.333 -10.899 1.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.912 -10.274 1.839 1.00 0.00 H new ATOM 413 N THR A 28 -6.827 -5.911 -0.088 1.00 0.00 N ATOM 414 CA THR A 28 -6.995 -5.480 1.336 1.00 0.00 C ATOM 415 C THR A 28 -7.457 -4.013 1.403 1.00 0.00 C ATOM 416 O THR A 28 -7.696 -3.487 2.472 1.00 0.00 O ATOM 417 CB THR A 28 -5.613 -5.641 1.983 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.631 -4.977 1.197 1.00 0.00 O ATOM 419 CG2 THR A 28 -5.265 -7.127 2.094 1.00 0.00 C ATOM 0 H THR A 28 -5.912 -5.716 -0.494 1.00 0.00 H new ATOM 0 HA THR A 28 -7.750 -6.074 1.851 1.00 0.00 H new ATOM 0 HB THR A 28 -5.632 -5.200 2.979 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.248 -4.235 1.710 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.283 -7.237 2.554 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.012 -7.631 2.708 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.252 -7.573 1.099 1.00 0.00 H new ATOM 427 N ARG A 29 -7.590 -3.357 0.266 1.00 0.00 N ATOM 428 CA ARG A 29 -8.043 -1.926 0.233 1.00 0.00 C ATOM 429 C ARG A 29 -7.018 -0.980 0.885 1.00 0.00 C ATOM 430 O ARG A 29 -7.333 0.154 1.197 1.00 0.00 O ATOM 431 CB ARG A 29 -9.374 -1.898 0.995 1.00 0.00 C ATOM 432 CG ARG A 29 -10.481 -1.411 0.060 1.00 0.00 C ATOM 433 CD ARG A 29 -11.746 -1.121 0.870 1.00 0.00 C ATOM 434 NE ARG A 29 -12.212 0.209 0.388 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.073 1.265 1.145 1.00 0.00 C ATOM 436 NH1 ARG A 29 -10.889 1.796 1.316 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.118 1.789 1.731 1.00 0.00 N ATOM 0 H ARG A 29 -7.400 -3.761 -0.651 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.152 -1.577 -0.794 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.612 -2.893 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.297 -1.240 1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.159 -0.511 -0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.688 -2.165 -0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.504 -1.888 0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.535 -1.102 1.939 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.640 0.296 -0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.075 1.386 0.858 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.780 2.620 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.040 1.373 1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.011 2.613 2.322 1.00 0.00 H new ATOM 451 N TRP A 30 -5.794 -1.420 1.075 1.00 0.00 N ATOM 452 CA TRP A 30 -4.763 -0.521 1.687 1.00 0.00 C ATOM 453 C TRP A 30 -3.348 -1.048 1.410 1.00 0.00 C ATOM 454 O TRP A 30 -3.169 -2.051 0.743 1.00 0.00 O ATOM 455 CB TRP A 30 -5.062 -0.489 3.200 1.00 0.00 C ATOM 456 CG TRP A 30 -5.049 -1.868 3.798 1.00 0.00 C ATOM 457 CD1 TRP A 30 -4.053 -2.775 3.667 1.00 0.00 C ATOM 458 CD2 TRP A 30 -6.060 -2.494 4.638 1.00 0.00 C ATOM 459 NE1 TRP A 30 -4.393 -3.918 4.365 1.00 0.00 N ATOM 460 CE2 TRP A 30 -5.621 -3.795 4.980 1.00 0.00 C ATOM 461 CE3 TRP A 30 -7.307 -2.065 5.127 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -6.391 -4.639 5.781 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -8.084 -2.911 5.934 1.00 0.00 C ATOM 464 CH2 TRP A 30 -7.627 -4.196 6.259 1.00 0.00 C ATOM 0 H TRP A 30 -5.467 -2.356 0.834 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.806 0.481 1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.323 0.133 3.704 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -6.035 -0.028 3.369 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.141 -2.629 3.108 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.807 -4.751 4.419 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.669 -1.078 4.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -6.034 -5.628 6.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.039 -2.570 6.306 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.230 -4.843 6.879 1.00 0.00 H new ATOM 475 N CYS A 31 -2.343 -0.375 1.916 1.00 0.00 N ATOM 476 CA CYS A 31 -0.936 -0.829 1.686 1.00 0.00 C ATOM 477 C CYS A 31 -0.690 -2.170 2.384 1.00 0.00 C ATOM 478 O CYS A 31 -0.997 -2.341 3.549 1.00 0.00 O ATOM 479 CB CYS A 31 -0.054 0.264 2.292 1.00 0.00 C ATOM 480 SG CYS A 31 0.431 1.430 0.998 1.00 0.00 S ATOM 0 H CYS A 31 -2.437 0.470 2.479 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.722 -0.979 0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.593 0.785 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.831 -0.179 2.748 1.00 0.00 H new ATOM 485 N LYS A 32 -0.145 -3.123 1.674 1.00 0.00 N ATOM 486 CA LYS A 32 0.117 -4.462 2.281 1.00 0.00 C ATOM 487 C LYS A 32 1.566 -4.883 2.022 1.00 0.00 C ATOM 488 O LYS A 32 2.134 -4.580 0.989 1.00 0.00 O ATOM 489 CB LYS A 32 -0.857 -5.407 1.569 1.00 0.00 C ATOM 490 CG LYS A 32 -0.854 -6.774 2.260 1.00 0.00 C ATOM 491 CD LYS A 32 -2.068 -7.585 1.799 1.00 0.00 C ATOM 492 CE LYS A 32 -1.601 -8.901 1.168 1.00 0.00 C ATOM 493 NZ LYS A 32 -1.606 -9.892 2.282 1.00 0.00 N ATOM 0 H LYS A 32 0.131 -3.031 0.696 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.024 -4.467 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.862 -4.985 1.582 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.571 -5.518 0.523 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.065 -7.310 2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.879 -6.646 3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.724 -7.789 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.648 -7.010 1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.268 -9.210 0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.605 -8.799 0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.346 -10.829 1.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.920 -9.602 3.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.556 -9.937 2.703 1.00 0.00 H new ATOM 507 N TYR A 33 2.168 -5.583 2.953 1.00 0.00 N ATOM 508 CA TYR A 33 3.583 -6.030 2.763 1.00 0.00 C ATOM 509 C TYR A 33 3.696 -6.887 1.496 1.00 0.00 C ATOM 510 O TYR A 33 2.816 -7.671 1.184 1.00 0.00 O ATOM 511 CB TYR A 33 3.936 -6.846 4.020 1.00 0.00 C ATOM 512 CG TYR A 33 3.149 -8.142 4.060 1.00 0.00 C ATOM 513 CD1 TYR A 33 1.895 -8.183 4.685 1.00 0.00 C ATOM 514 CD2 TYR A 33 3.677 -9.303 3.477 1.00 0.00 C ATOM 515 CE1 TYR A 33 1.171 -9.380 4.725 1.00 0.00 C ATOM 516 CE2 TYR A 33 2.951 -10.500 3.519 1.00 0.00 C ATOM 517 CZ TYR A 33 1.699 -10.538 4.142 1.00 0.00 C ATOM 518 OH TYR A 33 0.985 -11.718 4.184 1.00 0.00 O ATOM 0 H TYR A 33 1.741 -5.864 3.836 1.00 0.00 H new ATOM 0 HA TYR A 33 4.266 -5.190 2.638 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.004 -7.064 4.030 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.722 -6.258 4.913 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.487 -7.290 5.136 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.643 -9.274 2.996 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.204 -9.410 5.206 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.358 -11.394 3.070 1.00 0.00 H new ATOM 0 HH TYR A 33 1.493 -12.424 3.733 1.00 0.00 H new ATOM 528 N GLN A 34 4.768 -6.735 0.759 1.00 0.00 N ATOM 529 CA GLN A 34 4.933 -7.534 -0.492 1.00 0.00 C ATOM 530 C GLN A 34 5.387 -8.959 -0.156 1.00 0.00 C ATOM 531 O GLN A 34 6.378 -9.163 0.521 1.00 0.00 O ATOM 532 CB GLN A 34 5.999 -6.801 -1.311 1.00 0.00 C ATOM 533 CG GLN A 34 5.660 -6.913 -2.800 1.00 0.00 C ATOM 534 CD GLN A 34 6.871 -7.447 -3.568 1.00 0.00 C ATOM 535 OE1 GLN A 34 7.758 -6.697 -3.923 1.00 0.00 O ATOM 536 NE2 GLN A 34 6.949 -8.722 -3.842 1.00 0.00 N ATOM 0 H GLN A 34 5.533 -6.094 0.969 1.00 0.00 H new ATOM 0 HA GLN A 34 3.998 -7.623 -1.045 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.045 -5.753 -1.015 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.982 -7.230 -1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.807 -7.578 -2.939 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.371 -5.937 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 34 6.205 -9.354 -3.545 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.753 -9.086 -4.353 1.00 0.00 H new