USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.812 X(o=-0.81,f=-1) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0365 USER MOD Single : A 13 ASN : amide:sc= -0.0326 X(o=-0.033,f=-0.32) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -45:sc= 0.0404 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 176:sc= 0.989 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.720 -1.098 -2.821 1.00 0.00 N ATOM 17 CA CYS A 2 4.273 -2.374 -3.257 1.00 0.00 C ATOM 18 C CYS A 2 5.536 -2.166 -4.087 1.00 0.00 C ATOM 19 O CYS A 2 5.895 -1.034 -4.417 1.00 0.00 O ATOM 20 CB CYS A 2 3.236 -3.151 -4.071 1.00 0.00 C ATOM 21 SG CYS A 2 2.400 -2.159 -5.349 1.00 0.00 S ATOM 0 HA CYS A 2 4.535 -2.950 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.726 -4.000 -4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.486 -3.556 -3.392 1.00 0.00 H new ATOM 26 N LEU A 3 6.205 -3.263 -4.422 1.00 0.00 N ATOM 27 CA LEU A 3 7.428 -3.201 -5.215 1.00 0.00 C ATOM 28 C LEU A 3 7.133 -2.731 -6.636 1.00 0.00 C ATOM 29 O LEU A 3 5.975 -2.632 -7.038 1.00 0.00 O ATOM 30 CB LEU A 3 8.106 -4.572 -5.250 1.00 0.00 C ATOM 31 CG LEU A 3 9.050 -4.884 -4.088 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.574 -4.201 -2.816 1.00 0.00 C ATOM 33 CD2 LEU A 3 9.160 -6.387 -3.879 1.00 0.00 C ATOM 0 H LEU A 3 5.922 -4.206 -4.157 1.00 0.00 H new ATOM 0 HA LEU A 3 8.099 -2.482 -4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.331 -5.338 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.668 -4.653 -6.180 1.00 0.00 H new ATOM 0 HG LEU A 3 10.039 -4.498 -4.335 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.258 -4.434 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.548 -3.122 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.575 -4.556 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.836 -6.590 -3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.175 -6.796 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.548 -6.853 -4.785 1.00 0.00 H new ATOM 45 N GLU A 4 8.190 -2.444 -7.390 1.00 0.00 N ATOM 46 CA GLU A 4 8.043 -1.985 -8.766 1.00 0.00 C ATOM 47 C GLU A 4 8.738 -2.938 -9.735 1.00 0.00 C ATOM 48 O GLU A 4 9.327 -3.938 -9.322 1.00 0.00 O ATOM 49 CB GLU A 4 8.616 -0.575 -8.921 1.00 0.00 C ATOM 50 CG GLU A 4 10.117 -0.501 -8.699 1.00 0.00 C ATOM 51 CD GLU A 4 10.725 0.777 -9.244 1.00 0.00 C ATOM 52 OE1 GLU A 4 10.051 1.827 -9.181 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.873 0.728 -9.733 1.00 0.00 O ATOM 0 H GLU A 4 9.156 -2.521 -7.071 1.00 0.00 H new ATOM 0 HA GLU A 4 6.979 -1.965 -9.003 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.386 -0.206 -9.921 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.119 0.090 -8.214 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.327 -0.572 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.594 -1.358 -9.175 1.00 0.00 H new ATOM 60 N ILE A 5 8.664 -2.621 -11.023 1.00 0.00 N ATOM 61 CA ILE A 5 9.286 -3.448 -12.049 1.00 0.00 C ATOM 62 C ILE A 5 10.805 -3.450 -11.908 1.00 0.00 C ATOM 63 O ILE A 5 11.411 -2.424 -11.599 1.00 0.00 O ATOM 64 CB ILE A 5 8.914 -2.965 -13.464 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.511 -3.447 -13.838 1.00 0.00 C ATOM 66 CG2 ILE A 5 9.937 -3.456 -14.477 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.408 -4.948 -13.991 1.00 0.00 C ATOM 0 H ILE A 5 8.180 -1.798 -11.381 1.00 0.00 H new ATOM 0 HA ILE A 5 8.909 -4.461 -11.909 1.00 0.00 H new ATOM 0 HB ILE A 5 8.918 -1.875 -13.473 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.807 -3.119 -13.073 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.210 -2.973 -14.772 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.661 -3.107 -15.472 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.922 -3.068 -14.217 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.963 -4.546 -14.469 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.386 -5.217 -14.256 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.087 -5.281 -14.776 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.677 -5.429 -13.051 1.00 0.00 H new ATOM 79 N PHE A 6 11.414 -4.608 -12.139 1.00 0.00 N ATOM 80 CA PHE A 6 12.862 -4.744 -12.038 1.00 0.00 C ATOM 81 C PHE A 6 13.329 -4.536 -10.601 1.00 0.00 C ATOM 82 O PHE A 6 14.495 -4.228 -10.353 1.00 0.00 O ATOM 83 CB PHE A 6 13.555 -3.740 -12.962 1.00 0.00 C ATOM 84 CG PHE A 6 14.123 -4.362 -14.205 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.153 -5.285 -14.125 1.00 0.00 C ATOM 86 CD2 PHE A 6 13.627 -4.024 -15.454 1.00 0.00 C ATOM 87 CE1 PHE A 6 15.678 -5.860 -15.267 1.00 0.00 C ATOM 88 CE2 PHE A 6 14.148 -4.596 -16.599 1.00 0.00 C ATOM 89 CZ PHE A 6 15.176 -5.514 -16.506 1.00 0.00 C ATOM 0 H PHE A 6 10.927 -5.466 -12.398 1.00 0.00 H new ATOM 0 HA PHE A 6 13.129 -5.755 -12.345 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.841 -2.967 -13.246 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.357 -3.247 -12.413 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.550 -5.559 -13.159 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.824 -3.306 -15.533 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.480 -6.579 -15.190 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.752 -4.325 -17.566 1.00 0.00 H new ATOM 0 HZ PHE A 6 15.586 -5.960 -17.400 1.00 0.00 H new ATOM 99 N LYS A 7 12.411 -4.706 -9.656 1.00 0.00 N ATOM 100 CA LYS A 7 12.726 -4.538 -8.242 1.00 0.00 C ATOM 101 C LYS A 7 12.941 -5.890 -7.569 1.00 0.00 C ATOM 102 O LYS A 7 12.327 -6.887 -7.948 1.00 0.00 O ATOM 103 CB LYS A 7 11.603 -3.777 -7.535 1.00 0.00 C ATOM 104 CG LYS A 7 12.025 -3.161 -6.212 1.00 0.00 C ATOM 105 CD LYS A 7 12.656 -1.793 -6.410 1.00 0.00 C ATOM 106 CE LYS A 7 14.163 -1.894 -6.589 1.00 0.00 C ATOM 107 NZ LYS A 7 14.850 -0.620 -6.241 1.00 0.00 N ATOM 0 H LYS A 7 11.441 -4.960 -9.844 1.00 0.00 H new ATOM 0 HA LYS A 7 13.649 -3.963 -8.166 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.239 -2.988 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.769 -4.457 -7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.157 -3.071 -5.558 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.734 -3.821 -5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.216 -1.312 -7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.432 -1.160 -5.551 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.550 -2.698 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 7 14.389 -2.158 -7.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.875 -0.730 -6.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.500 0.142 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 14.656 -0.381 -5.248 1.00 0.00 H new ATOM 121 N ALA A 8 13.814 -5.915 -6.567 1.00 0.00 N ATOM 122 CA ALA A 8 14.106 -7.143 -5.839 1.00 0.00 C ATOM 123 C ALA A 8 12.824 -7.827 -5.379 1.00 0.00 C ATOM 124 O ALA A 8 12.063 -7.274 -4.585 1.00 0.00 O ATOM 125 CB ALA A 8 15.006 -6.849 -4.648 1.00 0.00 C ATOM 0 H ALA A 8 14.331 -5.098 -6.241 1.00 0.00 H new ATOM 0 HA ALA A 8 14.626 -7.822 -6.515 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.216 -7.775 -4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.941 -6.412 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.506 -6.149 -3.978 1.00 0.00 H new ATOM 131 N CYS A 9 12.588 -9.034 -5.884 1.00 0.00 N ATOM 132 CA CYS A 9 11.397 -9.794 -5.526 1.00 0.00 C ATOM 133 C CYS A 9 11.772 -11.092 -4.818 1.00 0.00 C ATOM 134 O CYS A 9 12.918 -11.535 -4.879 1.00 0.00 O ATOM 135 CB CYS A 9 10.569 -10.102 -6.776 1.00 0.00 C ATOM 136 SG CYS A 9 8.769 -9.996 -6.520 1.00 0.00 S ATOM 0 H CYS A 9 13.207 -9.506 -6.543 1.00 0.00 H new ATOM 0 HA CYS A 9 10.801 -9.188 -4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 9 10.854 -9.409 -7.567 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.817 -11.104 -7.125 1.00 0.00 H new ATOM 141 N ASN A 10 10.797 -11.696 -4.146 1.00 0.00 N ATOM 142 CA ASN A 10 11.024 -12.944 -3.426 1.00 0.00 C ATOM 143 C ASN A 10 9.801 -13.851 -3.509 1.00 0.00 C ATOM 144 O ASN A 10 8.675 -13.399 -3.722 1.00 0.00 O ATOM 145 CB ASN A 10 11.361 -12.657 -1.961 1.00 0.00 C ATOM 146 CG ASN A 10 12.057 -11.321 -1.779 1.00 0.00 C ATOM 147 OD1 ASN A 10 11.421 -10.268 -1.817 1.00 0.00 O ATOM 148 ND2 ASN A 10 13.369 -11.361 -1.579 1.00 0.00 N ATOM 0 H ASN A 10 9.843 -11.342 -4.085 1.00 0.00 H new ATOM 0 HA ASN A 10 11.866 -13.456 -3.893 1.00 0.00 H new ATOM 0 HB2 ASN A 10 10.445 -12.670 -1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.999 -13.452 -1.575 1.00 0.00 H new ATOM 0 HD21 ASN A 10 13.892 -10.495 -1.449 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.854 -12.258 -1.555 1.00 0.00 H new ATOM 155 N PRO A 11 10.024 -15.162 -3.337 1.00 0.00 N ATOM 156 CA PRO A 11 8.952 -16.161 -3.388 1.00 0.00 C ATOM 157 C PRO A 11 8.012 -16.064 -2.191 1.00 0.00 C ATOM 158 O PRO A 11 6.795 -16.170 -2.335 1.00 0.00 O ATOM 159 CB PRO A 11 9.707 -17.493 -3.369 1.00 0.00 C ATOM 160 CG PRO A 11 11.000 -17.185 -2.698 1.00 0.00 C ATOM 161 CD PRO A 11 11.340 -15.771 -3.080 1.00 0.00 C ATOM 0 HA PRO A 11 8.314 -16.030 -4.262 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.150 -18.256 -2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.865 -17.873 -4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.912 -17.286 -1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.780 -17.874 -3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.872 -15.256 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.979 -15.736 -3.963 1.00 0.00 H new ATOM 169 N SER A 12 8.586 -15.862 -1.009 1.00 0.00 N ATOM 170 CA SER A 12 7.800 -15.755 0.214 1.00 0.00 C ATOM 171 C SER A 12 7.522 -14.293 0.555 1.00 0.00 C ATOM 172 O SER A 12 6.489 -13.966 1.136 1.00 0.00 O ATOM 173 CB SER A 12 8.529 -16.431 1.376 1.00 0.00 C ATOM 174 OG SER A 12 9.934 -16.325 1.227 1.00 0.00 O ATOM 0 H SER A 12 9.593 -15.769 -0.873 1.00 0.00 H new ATOM 0 HA SER A 12 6.848 -16.260 0.049 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.224 -15.972 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.244 -17.482 1.426 1.00 0.00 H new ATOM 0 HG SER A 12 10.377 -16.763 1.983 1.00 0.00 H new ATOM 180 N ASN A 13 8.454 -13.420 0.188 1.00 0.00 N ATOM 181 CA ASN A 13 8.312 -11.993 0.454 1.00 0.00 C ATOM 182 C ASN A 13 7.962 -11.233 -0.822 1.00 0.00 C ATOM 183 O ASN A 13 8.576 -10.214 -1.138 1.00 0.00 O ATOM 184 CB ASN A 13 9.602 -11.434 1.056 1.00 0.00 C ATOM 185 CG ASN A 13 9.350 -10.244 1.962 1.00 0.00 C ATOM 186 OD1 ASN A 13 8.480 -10.286 2.832 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.112 -9.176 1.761 1.00 0.00 N ATOM 0 H ASN A 13 9.316 -13.675 -0.294 1.00 0.00 H new ATOM 0 HA ASN A 13 7.499 -11.862 1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.105 -12.218 1.622 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.276 -11.139 0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.989 -8.345 2.340 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.821 -9.186 1.028 1.00 0.00 H new ATOM 194 N ASP A 14 6.971 -11.736 -1.550 1.00 0.00 N ATOM 195 CA ASP A 14 6.537 -11.105 -2.791 1.00 0.00 C ATOM 196 C ASP A 14 5.714 -9.853 -2.505 1.00 0.00 C ATOM 197 O ASP A 14 4.508 -9.823 -2.749 1.00 0.00 O ATOM 198 CB ASP A 14 5.719 -12.088 -3.630 1.00 0.00 C ATOM 199 CG ASP A 14 4.656 -12.798 -2.815 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.549 -12.238 -2.666 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.930 -13.915 -2.328 1.00 0.00 O ATOM 0 H ASP A 14 6.453 -12.579 -1.302 1.00 0.00 H new ATOM 0 HA ASP A 14 7.425 -10.814 -3.351 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.245 -11.553 -4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.387 -12.827 -4.073 1.00 0.00 H new ATOM 206 N GLN A 15 6.374 -8.823 -1.986 1.00 0.00 N ATOM 207 CA GLN A 15 5.702 -7.569 -1.665 1.00 0.00 C ATOM 208 C GLN A 15 5.125 -6.924 -2.920 1.00 0.00 C ATOM 209 O GLN A 15 4.259 -6.052 -2.841 1.00 0.00 O ATOM 210 CB GLN A 15 6.674 -6.605 -0.983 1.00 0.00 C ATOM 211 CG GLN A 15 6.836 -6.857 0.508 1.00 0.00 C ATOM 212 CD GLN A 15 7.536 -5.716 1.220 1.00 0.00 C ATOM 213 OE1 GLN A 15 8.685 -5.393 0.919 1.00 0.00 O ATOM 214 NE2 GLN A 15 6.844 -5.098 2.170 1.00 0.00 N ATOM 0 H GLN A 15 7.373 -8.832 -1.779 1.00 0.00 H new ATOM 0 HA GLN A 15 4.882 -7.790 -0.982 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.649 -6.684 -1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.326 -5.583 -1.135 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.854 -7.011 0.955 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.403 -7.776 0.658 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.894 -5.399 2.387 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.263 -4.322 2.683 1.00 0.00 H new ATOM 223 N CYS A 16 5.609 -7.358 -4.079 1.00 0.00 N ATOM 224 CA CYS A 16 5.143 -6.823 -5.352 1.00 0.00 C ATOM 225 C CYS A 16 3.624 -6.925 -5.461 1.00 0.00 C ATOM 226 O CYS A 16 3.024 -7.910 -5.030 1.00 0.00 O ATOM 227 CB CYS A 16 5.799 -7.570 -6.515 1.00 0.00 C ATOM 228 SG CYS A 16 6.592 -6.484 -7.743 1.00 0.00 S ATOM 0 H CYS A 16 6.325 -8.080 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 16 5.424 -5.771 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.546 -8.256 -6.117 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.044 -8.176 -7.016 1.00 0.00 H new ATOM 233 N CYS A 17 3.008 -5.899 -6.039 1.00 0.00 N ATOM 234 CA CYS A 17 1.560 -5.872 -6.205 1.00 0.00 C ATOM 235 C CYS A 17 1.092 -7.023 -7.091 1.00 0.00 C ATOM 236 O CYS A 17 1.098 -6.920 -8.318 1.00 0.00 O ATOM 237 CB CYS A 17 1.121 -4.537 -6.811 1.00 0.00 C ATOM 238 SG CYS A 17 0.646 -3.282 -5.579 1.00 0.00 S ATOM 0 H CYS A 17 3.489 -5.075 -6.400 1.00 0.00 H new ATOM 0 HA CYS A 17 1.104 -5.986 -5.221 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.933 -4.142 -7.421 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.277 -4.713 -7.479 1.00 0.00 H new ATOM 243 N LYS A 18 0.685 -8.119 -6.460 1.00 0.00 N ATOM 244 CA LYS A 18 0.211 -9.290 -7.188 1.00 0.00 C ATOM 245 C LYS A 18 -1.278 -9.174 -7.497 1.00 0.00 C ATOM 246 O LYS A 18 -1.864 -10.061 -8.116 1.00 0.00 O ATOM 247 CB LYS A 18 0.477 -10.562 -6.379 1.00 0.00 C ATOM 248 CG LYS A 18 1.801 -11.228 -6.711 1.00 0.00 C ATOM 249 CD LYS A 18 2.269 -12.131 -5.582 1.00 0.00 C ATOM 250 CE LYS A 18 1.591 -13.491 -5.637 1.00 0.00 C ATOM 251 NZ LYS A 18 2.459 -14.567 -5.085 1.00 0.00 N ATOM 0 H LYS A 18 0.674 -8.221 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 18 0.756 -9.345 -8.130 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.459 -10.317 -5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.331 -11.271 -6.556 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.697 -11.812 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.555 -10.465 -6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.350 -12.260 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.057 -11.656 -4.624 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.657 -13.454 -5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.333 -13.727 -6.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.960 -15.478 -5.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.339 -14.620 -5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.684 -14.356 -4.092 1.00 0.00 H new ATOM 265 N SER A 19 -1.884 -8.073 -7.062 1.00 0.00 N ATOM 266 CA SER A 19 -3.305 -7.842 -7.290 1.00 0.00 C ATOM 267 C SER A 19 -3.525 -7.019 -8.555 1.00 0.00 C ATOM 268 O SER A 19 -4.649 -6.901 -9.045 1.00 0.00 O ATOM 269 CB SER A 19 -3.926 -7.127 -6.088 1.00 0.00 C ATOM 270 OG SER A 19 -5.341 -7.209 -6.122 1.00 0.00 O ATOM 0 H SER A 19 -1.412 -7.328 -6.550 1.00 0.00 H new ATOM 0 HA SER A 19 -3.790 -8.810 -7.418 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.555 -7.571 -5.165 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.619 -6.081 -6.084 1.00 0.00 H new ATOM 0 HG SER A 19 -5.658 -7.015 -7.029 1.00 0.00 H new ATOM 276 N SER A 20 -2.444 -6.451 -9.080 1.00 0.00 N ATOM 277 CA SER A 20 -2.518 -5.634 -10.286 1.00 0.00 C ATOM 278 C SER A 20 -1.915 -6.371 -11.478 1.00 0.00 C ATOM 279 O SER A 20 -2.628 -7.006 -12.256 1.00 0.00 O ATOM 280 CB SER A 20 -1.792 -4.305 -10.073 1.00 0.00 C ATOM 281 OG SER A 20 -2.705 -3.272 -9.745 1.00 0.00 O ATOM 0 H SER A 20 -1.506 -6.542 -8.689 1.00 0.00 H new ATOM 0 HA SER A 20 -3.569 -5.435 -10.497 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.057 -4.412 -9.275 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.244 -4.037 -10.977 1.00 0.00 H new ATOM 0 HG SER A 20 -2.216 -2.433 -9.612 1.00 0.00 H new ATOM 287 N LYS A 21 -0.597 -6.283 -11.615 1.00 0.00 N ATOM 288 CA LYS A 21 0.105 -6.941 -12.711 1.00 0.00 C ATOM 289 C LYS A 21 1.582 -7.126 -12.377 1.00 0.00 C ATOM 290 O LYS A 21 2.397 -7.406 -13.257 1.00 0.00 O ATOM 291 CB LYS A 21 -0.039 -6.126 -13.998 1.00 0.00 C ATOM 292 CG LYS A 21 0.121 -4.630 -13.793 1.00 0.00 C ATOM 293 CD LYS A 21 -1.218 -3.914 -13.836 1.00 0.00 C ATOM 294 CE LYS A 21 -1.754 -3.819 -15.257 1.00 0.00 C ATOM 295 NZ LYS A 21 -1.551 -2.462 -15.836 1.00 0.00 N ATOM 0 H LYS A 21 0.008 -5.762 -10.980 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.343 -7.924 -12.858 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.704 -6.467 -14.719 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.019 -6.322 -14.434 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.604 -4.443 -12.834 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.776 -4.224 -14.564 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.936 -4.444 -13.210 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.110 -2.913 -13.419 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.256 -4.559 -15.883 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.817 -4.061 -15.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.929 -2.438 -16.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.047 -1.758 -15.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.535 -2.241 -15.856 1.00 0.00 H new ATOM 309 N LEU A 22 1.920 -6.971 -11.102 1.00 0.00 N ATOM 310 CA LEU A 22 3.299 -7.123 -10.652 1.00 0.00 C ATOM 311 C LEU A 22 3.499 -8.464 -9.952 1.00 0.00 C ATOM 312 O LEU A 22 2.937 -8.708 -8.883 1.00 0.00 O ATOM 313 CB LEU A 22 3.677 -5.981 -9.707 1.00 0.00 C ATOM 314 CG LEU A 22 3.060 -4.618 -10.022 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.699 -3.532 -9.170 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.209 -4.294 -11.502 1.00 0.00 C ATOM 0 H LEU A 22 1.258 -6.740 -10.361 1.00 0.00 H new ATOM 0 HA LEU A 22 3.946 -7.091 -11.528 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.388 -6.263 -8.695 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.762 -5.876 -9.711 1.00 0.00 H new ATOM 0 HG LEU A 22 1.997 -4.659 -9.784 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.247 -2.569 -9.408 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.540 -3.756 -8.115 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.769 -3.491 -9.375 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.764 -3.320 -11.708 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.267 -4.273 -11.765 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.703 -5.057 -12.094 1.00 0.00 H new ATOM 328 N VAL A 23 4.304 -9.329 -10.560 1.00 0.00 N ATOM 329 CA VAL A 23 4.580 -10.644 -9.994 1.00 0.00 C ATOM 330 C VAL A 23 6.046 -11.023 -10.175 1.00 0.00 C ATOM 331 O VAL A 23 6.626 -10.813 -11.241 1.00 0.00 O ATOM 332 CB VAL A 23 3.698 -11.729 -10.638 1.00 0.00 C ATOM 333 CG1 VAL A 23 3.911 -11.768 -12.143 1.00 0.00 C ATOM 334 CG2 VAL A 23 3.985 -13.087 -10.016 1.00 0.00 C ATOM 0 H VAL A 23 4.777 -9.143 -11.445 1.00 0.00 H new ATOM 0 HA VAL A 23 4.351 -10.585 -8.930 1.00 0.00 H new ATOM 0 HB VAL A 23 2.653 -11.481 -10.450 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.279 -12.541 -12.580 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.651 -10.801 -12.573 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.956 -11.990 -12.357 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.353 -13.842 -10.483 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.033 -13.344 -10.171 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.775 -13.049 -8.947 1.00 0.00 H new ATOM 344 N CYS A 24 6.641 -11.582 -9.127 1.00 0.00 N ATOM 345 CA CYS A 24 8.039 -11.991 -9.168 1.00 0.00 C ATOM 346 C CYS A 24 8.316 -12.860 -10.392 1.00 0.00 C ATOM 347 O CYS A 24 7.931 -14.028 -10.436 1.00 0.00 O ATOM 348 CB CYS A 24 8.408 -12.753 -7.894 1.00 0.00 C ATOM 349 SG CYS A 24 8.042 -11.850 -6.355 1.00 0.00 S ATOM 0 H CYS A 24 6.176 -11.762 -8.237 1.00 0.00 H new ATOM 0 HA CYS A 24 8.652 -11.092 -9.236 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.871 -13.702 -7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.472 -12.989 -7.920 1.00 0.00 H new ATOM 354 N SER A 25 8.985 -12.280 -11.384 1.00 0.00 N ATOM 355 CA SER A 25 9.310 -12.999 -12.610 1.00 0.00 C ATOM 356 C SER A 25 9.951 -14.347 -12.295 1.00 0.00 C ATOM 357 O SER A 25 10.666 -14.490 -11.303 1.00 0.00 O ATOM 358 CB SER A 25 10.251 -12.165 -13.481 1.00 0.00 C ATOM 359 OG SER A 25 9.992 -12.376 -14.858 1.00 0.00 O ATOM 0 H SER A 25 9.312 -11.314 -11.362 1.00 0.00 H new ATOM 0 HA SER A 25 8.383 -13.176 -13.155 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.131 -11.108 -13.243 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.285 -12.426 -13.258 1.00 0.00 H new ATOM 0 HG SER A 25 10.605 -11.831 -15.394 1.00 0.00 H new ATOM 365 N ARG A 26 9.689 -15.333 -13.147 1.00 0.00 N ATOM 366 CA ARG A 26 10.239 -16.671 -12.960 1.00 0.00 C ATOM 367 C ARG A 26 11.624 -16.782 -13.590 1.00 0.00 C ATOM 368 O ARG A 26 12.569 -17.257 -12.959 1.00 0.00 O ATOM 369 CB ARG A 26 9.305 -17.719 -13.567 1.00 0.00 C ATOM 370 CG ARG A 26 8.086 -18.018 -12.710 1.00 0.00 C ATOM 371 CD ARG A 26 8.324 -19.217 -11.804 1.00 0.00 C ATOM 372 NE ARG A 26 8.491 -20.453 -12.564 1.00 0.00 N ATOM 373 CZ ARG A 26 7.476 -21.165 -13.041 1.00 0.00 C ATOM 374 NH1 ARG A 26 6.228 -20.766 -12.838 1.00 0.00 N ATOM 375 NH2 ARG A 26 7.709 -22.279 -13.723 1.00 0.00 N ATOM 0 H ARG A 26 9.100 -15.231 -13.973 1.00 0.00 H new ATOM 0 HA ARG A 26 10.330 -16.853 -11.889 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.974 -17.374 -14.547 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.863 -18.642 -13.725 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.842 -17.145 -12.104 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.226 -18.210 -13.352 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.212 -19.042 -11.197 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.485 -19.325 -11.117 1.00 0.00 H new ATOM 0 HE ARG A 26 9.439 -20.788 -12.738 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.045 -19.910 -12.314 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.451 -21.315 -13.206 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.668 -22.589 -13.881 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.929 -22.825 -14.089 1.00 0.00 H new ATOM 389 N LYS A 27 11.738 -16.342 -14.838 1.00 0.00 N ATOM 390 CA LYS A 27 13.007 -16.391 -15.555 1.00 0.00 C ATOM 391 C LYS A 27 14.057 -15.531 -14.861 1.00 0.00 C ATOM 392 O LYS A 27 15.231 -15.897 -14.796 1.00 0.00 O ATOM 393 CB LYS A 27 12.819 -15.919 -16.999 1.00 0.00 C ATOM 394 CG LYS A 27 12.059 -14.609 -17.117 1.00 0.00 C ATOM 395 CD LYS A 27 12.107 -14.062 -18.533 1.00 0.00 C ATOM 396 CE LYS A 27 13.481 -13.499 -18.866 1.00 0.00 C ATOM 397 NZ LYS A 27 13.583 -13.096 -20.297 1.00 0.00 N ATOM 0 H LYS A 27 10.966 -15.947 -15.375 1.00 0.00 H new ATOM 0 HA LYS A 27 13.354 -17.424 -15.559 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.798 -15.805 -17.465 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.288 -16.689 -17.558 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.021 -14.761 -16.820 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.484 -13.878 -16.429 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.856 -14.854 -19.239 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.355 -13.282 -18.649 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.684 -12.637 -18.230 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.243 -14.246 -18.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.533 -12.718 -20.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.414 -13.924 -20.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.873 -12.365 -20.503 1.00 0.00 H new ATOM 411 N THR A 28 13.628 -14.385 -14.340 1.00 0.00 N ATOM 412 CA THR A 28 14.532 -13.474 -13.649 1.00 0.00 C ATOM 413 C THR A 28 14.265 -13.467 -12.149 1.00 0.00 C ATOM 414 O THR A 28 13.341 -14.124 -11.670 1.00 0.00 O ATOM 415 CB THR A 28 14.400 -12.037 -14.189 1.00 0.00 C ATOM 416 OG1 THR A 28 13.257 -11.399 -13.609 1.00 0.00 O ATOM 417 CG2 THR A 28 14.273 -12.038 -15.705 1.00 0.00 C ATOM 0 H THR A 28 12.660 -14.066 -14.384 1.00 0.00 H new ATOM 0 HA THR A 28 15.545 -13.833 -13.833 1.00 0.00 H new ATOM 0 HB THR A 28 15.300 -11.486 -13.917 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.214 -10.468 -13.911 1.00 0.00 H new ATOM 0 HG21 THR A 28 14.181 -11.013 -16.063 1.00 0.00 H new ATOM 0 HG22 THR A 28 15.158 -12.498 -16.144 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.388 -12.604 -15.996 1.00 0.00 H new ATOM 425 N ARG A 29 15.080 -12.720 -11.411 1.00 0.00 N ATOM 426 CA ARG A 29 14.932 -12.629 -9.963 1.00 0.00 C ATOM 427 C ARG A 29 14.212 -11.342 -9.571 1.00 0.00 C ATOM 428 O ARG A 29 13.883 -11.135 -8.403 1.00 0.00 O ATOM 429 CB ARG A 29 16.302 -12.686 -9.285 1.00 0.00 C ATOM 430 CG ARG A 29 16.229 -12.716 -7.767 1.00 0.00 C ATOM 431 CD ARG A 29 16.501 -11.345 -7.169 1.00 0.00 C ATOM 432 NE ARG A 29 17.912 -11.160 -6.843 1.00 0.00 N ATOM 433 CZ ARG A 29 18.482 -9.970 -6.690 1.00 0.00 C ATOM 434 NH1 ARG A 29 17.763 -8.864 -6.833 1.00 0.00 N ATOM 435 NH2 ARG A 29 19.772 -9.883 -6.393 1.00 0.00 N ATOM 0 H ARG A 29 15.849 -12.169 -11.792 1.00 0.00 H new ATOM 0 HA ARG A 29 14.333 -13.477 -9.629 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.833 -13.572 -9.632 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.888 -11.821 -9.595 1.00 0.00 H new ATOM 0 HG2 ARG A 29 15.243 -13.061 -7.456 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.954 -13.433 -7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.188 -10.574 -7.873 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.901 -11.217 -6.268 1.00 0.00 H new ATOM 0 HE ARG A 29 18.492 -11.991 -6.726 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.771 -8.927 -7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 29 18.203 -7.951 -6.715 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.328 -10.731 -6.282 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.208 -8.968 -6.276 1.00 0.00 H new ATOM 449 N TRP A 30 13.971 -10.482 -10.553 1.00 0.00 N ATOM 450 CA TRP A 30 13.290 -9.215 -10.310 1.00 0.00 C ATOM 451 C TRP A 30 11.824 -9.298 -10.720 1.00 0.00 C ATOM 452 O TRP A 30 11.455 -10.091 -11.587 1.00 0.00 O ATOM 453 CB TRP A 30 13.983 -8.085 -11.073 1.00 0.00 C ATOM 454 CG TRP A 30 14.244 -8.413 -12.512 1.00 0.00 C ATOM 455 CD1 TRP A 30 13.317 -8.523 -13.509 1.00 0.00 C ATOM 456 CD2 TRP A 30 15.516 -8.675 -13.115 1.00 0.00 C ATOM 457 NE1 TRP A 30 13.936 -8.838 -14.694 1.00 0.00 N ATOM 458 CE2 TRP A 30 15.285 -8.936 -14.480 1.00 0.00 C ATOM 459 CE3 TRP A 30 16.828 -8.713 -12.635 1.00 0.00 C ATOM 460 CZ2 TRP A 30 16.317 -9.231 -15.366 1.00 0.00 C ATOM 461 CZ3 TRP A 30 17.851 -9.007 -13.515 1.00 0.00 C ATOM 462 CH2 TRP A 30 17.592 -9.262 -14.869 1.00 0.00 C ATOM 0 H TRP A 30 14.237 -10.638 -11.525 1.00 0.00 H new ATOM 0 HA TRP A 30 13.338 -9.004 -9.242 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.366 -7.188 -11.018 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.929 -7.852 -10.583 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.253 -8.383 -13.384 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.467 -8.977 -15.589 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.038 -8.516 -11.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.119 -9.429 -16.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 18.868 -9.041 -13.154 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.414 -9.487 -15.532 1.00 0.00 H new ATOM 473 N CYS A 31 10.991 -8.474 -10.093 1.00 0.00 N ATOM 474 CA CYS A 31 9.565 -8.454 -10.392 1.00 0.00 C ATOM 475 C CYS A 31 9.319 -8.060 -11.846 1.00 0.00 C ATOM 476 O CYS A 31 10.039 -7.233 -12.405 1.00 0.00 O ATOM 477 CB CYS A 31 8.840 -7.481 -9.460 1.00 0.00 C ATOM 478 SG CYS A 31 7.043 -7.756 -9.349 1.00 0.00 S ATOM 0 H CYS A 31 11.280 -7.811 -9.374 1.00 0.00 H new ATOM 0 HA CYS A 31 9.173 -9.459 -10.234 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.271 -7.561 -8.462 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.020 -6.463 -9.804 1.00 0.00 H new ATOM 483 N ALA A 32 8.299 -8.658 -12.451 1.00 0.00 N ATOM 484 CA ALA A 32 7.957 -8.369 -13.838 1.00 0.00 C ATOM 485 C ALA A 32 6.446 -8.279 -14.024 1.00 0.00 C ATOM 486 O ALA A 32 5.679 -8.582 -13.110 1.00 0.00 O ATOM 487 CB ALA A 32 8.541 -9.430 -14.758 1.00 0.00 C ATOM 0 H ALA A 32 7.694 -9.346 -12.002 1.00 0.00 H new ATOM 0 HA ALA A 32 8.387 -7.402 -14.098 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.278 -9.201 -15.791 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.626 -9.444 -14.655 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.139 -10.407 -14.489 1.00 0.00 H new ATOM 493 N TYR A 33 6.025 -7.860 -15.212 1.00 0.00 N ATOM 494 CA TYR A 33 4.605 -7.727 -15.516 1.00 0.00 C ATOM 495 C TYR A 33 3.936 -9.095 -15.605 1.00 0.00 C ATOM 496 O TYR A 33 3.204 -9.499 -14.702 1.00 0.00 O ATOM 497 CB TYR A 33 4.413 -6.966 -16.829 1.00 0.00 C ATOM 498 CG TYR A 33 4.399 -5.463 -16.663 1.00 0.00 C ATOM 499 CD1 TYR A 33 3.332 -4.824 -16.043 1.00 0.00 C ATOM 500 CD2 TYR A 33 5.451 -4.683 -17.125 1.00 0.00 C ATOM 501 CE1 TYR A 33 3.315 -3.451 -15.889 1.00 0.00 C ATOM 502 CE2 TYR A 33 5.443 -3.310 -16.974 1.00 0.00 C ATOM 503 CZ TYR A 33 4.373 -2.699 -16.356 1.00 0.00 C ATOM 504 OH TYR A 33 4.360 -1.331 -16.204 1.00 0.00 O ATOM 0 H TYR A 33 6.646 -7.607 -15.980 1.00 0.00 H new ATOM 0 HA TYR A 33 4.137 -7.167 -14.707 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.213 -7.239 -17.518 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.476 -7.281 -17.288 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.503 -5.410 -15.676 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.290 -5.158 -17.611 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.478 -2.969 -15.406 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.270 -2.719 -17.338 1.00 0.00 H new ATOM 0 HH TYR A 33 5.179 -0.952 -16.586 1.00 0.00 H new