USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 263 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 5 THR OG1 : rot 8:sc= 0.818 USER MOD Single : A 6 THR OG1 : rot 39:sc= 0.0382 USER MOD Single : A 12 GLN : amide:sc= -0.0166 K(o=-0.017,f=-0.64) USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.342 (180deg=-1.32!) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0112) USER MOD Single : A 20 THR OG1 : rot 73:sc= 1.28 USER MOD Single : A 21 THR OG1 : rot 31:sc= 0.327 USER MOD Single : A 25 THR OG1 : rot -140:sc= 0.547 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.17) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -108:sc= 0.00124 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -53:sc= 0.891 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.872 9.232 -4.523 1.00 0.00 N ATOM 43 CA CYS A 4 10.845 8.481 -5.236 1.00 0.00 C ATOM 44 C CYS A 4 10.118 7.525 -4.295 1.00 0.00 C ATOM 45 O CYS A 4 10.745 6.829 -3.496 1.00 0.00 O ATOM 46 CB CYS A 4 11.467 7.699 -6.395 1.00 0.00 C ATOM 47 SG CYS A 4 11.506 8.612 -7.971 1.00 0.00 S ATOM 0 HA CYS A 4 10.121 9.192 -5.634 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.485 7.418 -6.125 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.908 6.774 -6.537 1.00 0.00 H new ATOM 52 N THR A 5 8.793 7.497 -4.396 1.00 0.00 N ATOM 53 CA THR A 5 7.981 6.626 -3.554 1.00 0.00 C ATOM 54 C THR A 5 8.348 5.162 -3.772 1.00 0.00 C ATOM 55 O THR A 5 8.100 4.602 -4.839 1.00 0.00 O ATOM 56 CB THR A 5 6.495 6.841 -3.847 1.00 0.00 C ATOM 57 OG1 THR A 5 6.155 6.321 -5.120 1.00 0.00 O ATOM 58 CG2 THR A 5 6.084 8.297 -3.821 1.00 0.00 C ATOM 0 H THR A 5 8.259 8.067 -5.052 1.00 0.00 H new ATOM 0 HA THR A 5 8.180 6.880 -2.513 1.00 0.00 H new ATOM 0 HB THR A 5 5.965 6.317 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.917 5.823 -5.484 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.019 8.378 -4.037 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.288 8.715 -2.835 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.649 8.848 -4.572 1.00 0.00 H new ATOM 66 N THR A 6 8.940 4.548 -2.753 1.00 0.00 N ATOM 67 CA THR A 6 9.342 3.148 -2.833 1.00 0.00 C ATOM 68 C THR A 6 8.806 2.359 -1.643 1.00 0.00 C ATOM 69 O THR A 6 8.927 2.788 -0.496 1.00 0.00 O ATOM 70 CB THR A 6 10.866 3.035 -2.889 1.00 0.00 C ATOM 71 OG1 THR A 6 11.463 3.780 -1.842 1.00 0.00 O ATOM 72 CG2 THR A 6 11.455 3.526 -4.194 1.00 0.00 C ATOM 0 H THR A 6 9.152 4.997 -1.862 1.00 0.00 H new ATOM 0 HA THR A 6 8.920 2.727 -3.745 1.00 0.00 H new ATOM 0 HB THR A 6 11.080 1.971 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.924 3.691 -1.028 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.539 3.418 -4.167 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.052 2.939 -5.019 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.198 4.576 -4.337 1.00 0.00 H new ATOM 80 N GLY A 7 8.212 1.204 -1.925 1.00 0.00 N ATOM 81 CA GLY A 7 7.666 0.374 -0.867 1.00 0.00 C ATOM 82 C GLY A 7 6.943 -0.849 -1.403 1.00 0.00 C ATOM 83 O GLY A 7 7.211 -1.289 -2.521 1.00 0.00 O ATOM 0 H GLY A 7 8.099 0.828 -2.866 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.473 0.055 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.976 0.965 -0.265 1.00 0.00 H new ATOM 87 N PRO A 8 6.012 -1.423 -0.622 1.00 0.00 N ATOM 88 CA PRO A 8 5.253 -2.607 -1.038 1.00 0.00 C ATOM 89 C PRO A 8 4.263 -2.296 -2.156 1.00 0.00 C ATOM 90 O PRO A 8 4.014 -3.129 -3.027 1.00 0.00 O ATOM 91 CB PRO A 8 4.510 -3.019 0.235 1.00 0.00 C ATOM 92 CG PRO A 8 4.390 -1.763 1.026 1.00 0.00 C ATOM 93 CD PRO A 8 5.627 -0.964 0.726 1.00 0.00 C ATOM 0 HA PRO A 8 5.901 -3.386 -1.440 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.530 -3.437 0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.060 -3.782 0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.492 -1.211 0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.314 -1.979 2.092 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.427 0.107 0.744 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.415 -1.154 1.455 1.00 0.00 H new ATOM 101 N CYS A 9 3.702 -1.092 -2.124 1.00 0.00 N ATOM 102 CA CYS A 9 2.739 -0.670 -3.135 1.00 0.00 C ATOM 103 C CYS A 9 3.447 -0.048 -4.334 1.00 0.00 C ATOM 104 O CYS A 9 3.209 -0.436 -5.478 1.00 0.00 O ATOM 105 CB CYS A 9 1.746 0.330 -2.538 1.00 0.00 C ATOM 106 SG CYS A 9 0.206 -0.427 -1.925 1.00 0.00 S ATOM 0 H CYS A 9 3.897 -0.391 -1.409 1.00 0.00 H new ATOM 0 HA CYS A 9 2.196 -1.552 -3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.229 0.860 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.497 1.074 -3.295 1.00 0.00 H new ATOM 111 N CYS A 10 4.317 0.919 -4.065 1.00 0.00 N ATOM 112 CA CYS A 10 5.060 1.596 -5.122 1.00 0.00 C ATOM 113 C CYS A 10 5.903 0.605 -5.917 1.00 0.00 C ATOM 114 O CYS A 10 6.440 -0.354 -5.362 1.00 0.00 O ATOM 115 CB CYS A 10 5.956 2.684 -4.528 1.00 0.00 C ATOM 116 SG CYS A 10 5.115 3.771 -3.332 1.00 0.00 S ATOM 0 H CYS A 10 4.525 1.252 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 10 4.340 2.057 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.806 2.211 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.355 3.294 -5.339 1.00 0.00 H new ATOM 121 N ARG A 11 6.017 0.844 -7.219 1.00 0.00 N ATOM 122 CA ARG A 11 6.796 -0.027 -8.092 1.00 0.00 C ATOM 123 C ARG A 11 7.853 0.770 -8.850 1.00 0.00 C ATOM 124 O ARG A 11 7.634 1.185 -9.988 1.00 0.00 O ATOM 125 CB ARG A 11 5.877 -0.747 -9.081 1.00 0.00 C ATOM 126 CG ARG A 11 6.374 -2.127 -9.479 1.00 0.00 C ATOM 127 CD ARG A 11 5.717 -3.217 -8.647 1.00 0.00 C ATOM 128 NE ARG A 11 5.897 -4.540 -9.239 1.00 0.00 N ATOM 129 CZ ARG A 11 5.224 -4.975 -10.302 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.327 -4.195 -10.893 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.450 -6.193 -10.777 1.00 0.00 N ATOM 0 H ARG A 11 5.580 1.634 -7.693 1.00 0.00 H new ATOM 0 HA ARG A 11 7.300 -0.767 -7.471 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.885 -0.841 -8.640 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.771 -0.136 -9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.166 -2.299 -10.535 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.456 -2.175 -9.355 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.138 -3.209 -7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.652 -3.006 -8.548 1.00 0.00 H new ATOM 0 HE ARG A 11 6.579 -5.168 -8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.151 -3.257 -10.533 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.814 -4.534 -11.707 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.139 -6.796 -10.328 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.934 -6.527 -11.591 1.00 0.00 H new ATOM 145 N GLN A 12 8.999 0.980 -8.211 1.00 0.00 N ATOM 146 CA GLN A 12 10.090 1.728 -8.825 1.00 0.00 C ATOM 147 C GLN A 12 9.660 3.158 -9.138 1.00 0.00 C ATOM 148 O GLN A 12 9.520 3.536 -10.302 1.00 0.00 O ATOM 149 CB GLN A 12 10.560 1.030 -10.103 1.00 0.00 C ATOM 150 CG GLN A 12 11.744 1.712 -10.768 1.00 0.00 C ATOM 151 CD GLN A 12 13.067 1.063 -10.411 1.00 0.00 C ATOM 152 OE1 GLN A 12 13.190 0.406 -9.377 1.00 0.00 O ATOM 153 NE2 GLN A 12 14.066 1.245 -11.266 1.00 0.00 N ATOM 0 H GLN A 12 9.196 0.643 -7.269 1.00 0.00 H new ATOM 0 HA GLN A 12 10.917 1.764 -8.116 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.830 0.001 -9.867 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.731 0.988 -10.810 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.612 1.688 -11.850 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.767 2.761 -10.473 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.920 1.797 -12.111 1.00 0.00 H new ATOM 0 HE22 GLN A 12 14.980 0.833 -11.078 1.00 0.00 H new ATOM 162 N CYS A 13 9.451 3.950 -8.091 1.00 0.00 N ATOM 163 CA CYS A 13 9.036 5.339 -8.253 1.00 0.00 C ATOM 164 C CYS A 13 7.704 5.426 -8.992 1.00 0.00 C ATOM 165 O CYS A 13 7.641 5.896 -10.129 1.00 0.00 O ATOM 166 CB CYS A 13 10.108 6.128 -9.009 1.00 0.00 C ATOM 167 SG CYS A 13 9.871 7.934 -8.965 1.00 0.00 S ATOM 0 H CYS A 13 9.562 3.654 -7.121 1.00 0.00 H new ATOM 0 HA CYS A 13 8.908 5.773 -7.261 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.084 5.890 -8.587 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.121 5.799 -10.048 1.00 0.00 H new ATOM 172 N LYS A 14 6.641 4.970 -8.339 1.00 0.00 N ATOM 173 CA LYS A 14 5.309 4.996 -8.933 1.00 0.00 C ATOM 174 C LYS A 14 4.246 4.629 -7.901 1.00 0.00 C ATOM 175 O LYS A 14 4.114 3.467 -7.518 1.00 0.00 O ATOM 176 CB LYS A 14 5.238 4.033 -10.120 1.00 0.00 C ATOM 177 CG LYS A 14 5.564 4.687 -11.453 1.00 0.00 C ATOM 178 CD LYS A 14 4.795 4.041 -12.593 1.00 0.00 C ATOM 179 CE LYS A 14 5.447 4.323 -13.937 1.00 0.00 C ATOM 180 NZ LYS A 14 6.908 4.037 -13.916 1.00 0.00 N ATOM 0 H LYS A 14 6.675 4.578 -7.398 1.00 0.00 H new ATOM 0 HA LYS A 14 5.115 6.009 -9.284 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.930 3.208 -9.950 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.237 3.604 -10.170 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.324 5.749 -11.407 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.634 4.610 -11.645 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.741 2.964 -12.433 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.771 4.414 -12.599 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.969 3.717 -14.707 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.285 5.366 -14.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.228 3.793 -14.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.422 4.878 -13.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.097 3.240 -13.275 1.00 0.00 H new ATOM 194 N LEU A 15 3.491 5.628 -7.456 1.00 0.00 N ATOM 195 CA LEU A 15 2.440 5.410 -6.469 1.00 0.00 C ATOM 196 C LEU A 15 1.257 4.673 -7.089 1.00 0.00 C ATOM 197 O LEU A 15 0.734 5.079 -8.127 1.00 0.00 O ATOM 198 CB LEU A 15 1.975 6.746 -5.885 1.00 0.00 C ATOM 199 CG LEU A 15 2.755 7.223 -4.659 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.512 8.704 -4.415 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.369 6.408 -3.434 1.00 0.00 C ATOM 0 H LEU A 15 3.587 6.596 -7.763 1.00 0.00 H new ATOM 0 HA LEU A 15 2.849 4.794 -5.668 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.045 7.508 -6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.922 6.661 -5.616 1.00 0.00 H new ATOM 0 HG LEU A 15 3.819 7.078 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.075 9.026 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.838 9.274 -5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.449 8.875 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.933 6.760 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.302 6.523 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.595 5.356 -3.611 1.00 0.00 H new ATOM 213 N LYS A 16 0.839 3.588 -6.445 1.00 0.00 N ATOM 214 CA LYS A 16 -0.283 2.794 -6.932 1.00 0.00 C ATOM 215 C LYS A 16 -1.613 3.448 -6.566 1.00 0.00 C ATOM 216 O LYS A 16 -1.699 4.195 -5.591 1.00 0.00 O ATOM 217 CB LYS A 16 -0.222 1.379 -6.355 1.00 0.00 C ATOM 218 CG LYS A 16 1.022 0.608 -6.764 1.00 0.00 C ATOM 219 CD LYS A 16 0.992 0.243 -8.239 1.00 0.00 C ATOM 220 CE LYS A 16 2.392 0.013 -8.785 1.00 0.00 C ATOM 221 NZ LYS A 16 2.428 -1.103 -9.770 1.00 0.00 N ATOM 0 H LYS A 16 1.261 3.239 -5.584 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.212 2.740 -8.018 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.262 1.437 -5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.104 0.826 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.908 1.207 -6.555 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.102 -0.299 -6.165 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.393 -0.657 -8.380 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.507 1.040 -8.802 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.752 0.927 -9.258 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.071 -0.208 -7.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.385 -1.183 -10.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.175 -1.993 -9.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.749 -0.913 -10.535 1.00 0.00 H new ATOM 235 N PRO A 17 -2.672 3.175 -7.347 1.00 0.00 N ATOM 236 CA PRO A 17 -4.002 3.740 -7.100 1.00 0.00 C ATOM 237 C PRO A 17 -4.472 3.509 -5.668 1.00 0.00 C ATOM 238 O PRO A 17 -4.234 2.449 -5.089 1.00 0.00 O ATOM 239 CB PRO A 17 -4.899 2.987 -8.085 1.00 0.00 C ATOM 240 CG PRO A 17 -3.985 2.561 -9.181 1.00 0.00 C ATOM 241 CD PRO A 17 -2.656 2.294 -8.530 1.00 0.00 C ATOM 0 HA PRO A 17 -4.015 4.822 -7.234 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.375 2.129 -7.610 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.697 3.626 -8.462 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.362 1.668 -9.679 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.898 3.337 -9.941 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.549 1.246 -8.249 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.827 2.531 -9.197 1.00 0.00 H new ATOM 249 N ALA A 18 -5.142 4.507 -5.101 1.00 0.00 N ATOM 250 CA ALA A 18 -5.646 4.412 -3.737 1.00 0.00 C ATOM 251 C ALA A 18 -6.618 3.246 -3.591 1.00 0.00 C ATOM 252 O ALA A 18 -7.725 3.277 -4.128 1.00 0.00 O ATOM 253 CB ALA A 18 -6.317 5.715 -3.331 1.00 0.00 C ATOM 0 H ALA A 18 -5.348 5.391 -5.566 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.800 4.230 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.689 5.630 -2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.595 6.529 -3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.149 5.921 -4.004 1.00 0.00 H new ATOM 259 N GLY A 19 -6.196 2.219 -2.860 1.00 0.00 N ATOM 260 CA GLY A 19 -7.041 1.057 -2.656 1.00 0.00 C ATOM 261 C GLY A 19 -6.439 -0.208 -3.238 1.00 0.00 C ATOM 262 O GLY A 19 -7.159 -1.075 -3.733 1.00 0.00 O ATOM 0 H GLY A 19 -5.284 2.171 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.210 0.917 -1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.015 1.235 -3.112 1.00 0.00 H new ATOM 266 N THR A 20 -5.116 -0.313 -3.178 1.00 0.00 N ATOM 267 CA THR A 20 -4.418 -1.481 -3.703 1.00 0.00 C ATOM 268 C THR A 20 -4.086 -2.464 -2.585 1.00 0.00 C ATOM 269 O THR A 20 -3.875 -2.068 -1.439 1.00 0.00 O ATOM 270 CB THR A 20 -3.136 -1.055 -4.420 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.403 -0.025 -5.355 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.462 -2.187 -5.164 1.00 0.00 C ATOM 0 H THR A 20 -4.506 0.396 -2.771 1.00 0.00 H new ATOM 0 HA THR A 20 -5.077 -1.977 -4.415 1.00 0.00 H new ATOM 0 HB THR A 20 -2.466 -0.710 -3.633 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.580 0.812 -4.878 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.559 -1.817 -5.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.198 -2.978 -4.462 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.143 -2.584 -5.917 1.00 0.00 H new ATOM 280 N THR A 21 -4.041 -3.747 -2.926 1.00 0.00 N ATOM 281 CA THR A 21 -3.735 -4.787 -1.951 1.00 0.00 C ATOM 282 C THR A 21 -2.268 -4.731 -1.538 1.00 0.00 C ATOM 283 O THR A 21 -1.372 -4.904 -2.365 1.00 0.00 O ATOM 284 CB THR A 21 -4.062 -6.166 -2.525 1.00 0.00 C ATOM 285 OG1 THR A 21 -3.391 -6.370 -3.755 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.541 -6.377 -2.769 1.00 0.00 C ATOM 0 H THR A 21 -4.213 -4.092 -3.870 1.00 0.00 H new ATOM 0 HA THR A 21 -4.350 -4.614 -1.068 1.00 0.00 H new ATOM 0 HB THR A 21 -3.729 -6.879 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.544 -5.877 -3.751 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.704 -7.375 -3.176 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.083 -6.276 -1.829 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.903 -5.632 -3.478 1.00 0.00 H new ATOM 294 N CYS A 22 -2.029 -4.488 -0.253 1.00 0.00 N ATOM 295 CA CYS A 22 -0.670 -4.410 0.271 1.00 0.00 C ATOM 296 C CYS A 22 -0.145 -5.796 0.631 1.00 0.00 C ATOM 297 O CYS A 22 1.048 -6.071 0.505 1.00 0.00 O ATOM 298 CB CYS A 22 -0.626 -3.498 1.499 1.00 0.00 C ATOM 299 SG CYS A 22 -0.142 -1.780 1.133 1.00 0.00 S ATOM 0 H CYS A 22 -2.759 -4.342 0.444 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.031 -3.991 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.608 -3.495 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.074 -3.915 2.223 1.00 0.00 H new ATOM 304 N TRP A 23 -1.044 -6.665 1.080 1.00 0.00 N ATOM 305 CA TRP A 23 -0.672 -8.023 1.459 1.00 0.00 C ATOM 306 C TRP A 23 -1.696 -9.031 0.948 1.00 0.00 C ATOM 307 O TRP A 23 -2.757 -9.209 1.545 1.00 0.00 O ATOM 308 CB TRP A 23 -0.545 -8.134 2.979 1.00 0.00 C ATOM 309 CG TRP A 23 0.266 -9.312 3.424 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.296 -9.901 2.748 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.113 -10.047 4.644 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.794 -10.956 3.473 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.084 -11.067 4.641 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.749 -9.942 5.739 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.216 -11.973 5.690 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.618 -10.843 6.779 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.358 -11.847 6.748 1.00 0.00 C ATOM 0 H TRP A 23 -2.036 -6.453 1.190 1.00 0.00 H new ATOM 0 HA TRP A 23 0.292 -8.249 1.003 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.090 -7.222 3.366 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.541 -8.203 3.415 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.665 -9.584 1.784 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.566 -11.559 3.189 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.504 -9.171 5.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.969 -12.747 5.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.279 -10.772 7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.435 -12.536 7.576 1.00 0.00 H new ATOM 328 N ARG A 24 -1.370 -9.688 -0.161 1.00 0.00 N ATOM 329 CA ARG A 24 -2.262 -10.679 -0.752 1.00 0.00 C ATOM 330 C ARG A 24 -1.994 -12.065 -0.174 1.00 0.00 C ATOM 331 O ARG A 24 -1.412 -12.924 -0.836 1.00 0.00 O ATOM 332 CB ARG A 24 -2.094 -10.703 -2.273 1.00 0.00 C ATOM 333 CG ARG A 24 -3.084 -9.814 -3.008 1.00 0.00 C ATOM 334 CD ARG A 24 -4.254 -10.616 -3.555 1.00 0.00 C ATOM 335 NE ARG A 24 -5.416 -9.773 -3.827 1.00 0.00 N ATOM 336 CZ ARG A 24 -6.258 -9.345 -2.889 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.071 -9.677 -1.618 1.00 0.00 N ATOM 338 NH2 ARG A 24 -7.289 -8.581 -3.223 1.00 0.00 N ATOM 0 H ARG A 24 -0.495 -9.552 -0.668 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.288 -10.399 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.081 -10.389 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.206 -11.728 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.454 -9.043 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.577 -9.303 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.950 -11.121 -4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.528 -11.391 -2.840 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.592 -9.496 -4.793 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.279 -10.263 -1.355 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.720 -9.346 -0.904 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.437 -8.322 -4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.934 -8.253 -2.505 1.00 0.00 H new ATOM 352 N THR A 25 -2.424 -12.275 1.066 1.00 0.00 N ATOM 353 CA THR A 25 -2.233 -13.557 1.736 1.00 0.00 C ATOM 354 C THR A 25 -3.565 -14.277 1.942 1.00 0.00 C ATOM 355 O THR A 25 -3.593 -15.471 2.241 1.00 0.00 O ATOM 356 CB THR A 25 -1.539 -13.350 3.084 1.00 0.00 C ATOM 357 OG1 THR A 25 -1.827 -12.065 3.604 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.034 -13.488 3.008 1.00 0.00 C ATOM 0 H THR A 25 -2.907 -11.574 1.628 1.00 0.00 H new ATOM 0 HA THR A 25 -1.604 -14.179 1.099 1.00 0.00 H new ATOM 0 HB THR A 25 -1.928 -14.134 3.733 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.019 -11.688 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.396 -13.330 3.997 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.222 -14.487 2.656 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.365 -12.746 2.316 1.00 0.00 H new ATOM 366 N SER A 26 -4.668 -13.545 1.785 1.00 0.00 N ATOM 367 CA SER A 26 -6.002 -14.114 1.957 1.00 0.00 C ATOM 368 C SER A 26 -6.313 -14.318 3.435 1.00 0.00 C ATOM 369 O SER A 26 -7.043 -15.237 3.807 1.00 0.00 O ATOM 370 CB SER A 26 -6.126 -15.444 1.207 1.00 0.00 C ATOM 371 OG SER A 26 -7.407 -15.580 0.617 1.00 0.00 O ATOM 0 H SER A 26 -4.662 -12.555 1.539 1.00 0.00 H new ATOM 0 HA SER A 26 -6.723 -13.411 1.541 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.359 -15.502 0.435 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.950 -16.271 1.895 1.00 0.00 H new ATOM 0 HG SER A 26 -7.460 -16.436 0.143 1.00 0.00 H new ATOM 377 N VAL A 27 -5.753 -13.453 4.273 1.00 0.00 N ATOM 378 CA VAL A 27 -5.966 -13.532 5.712 1.00 0.00 C ATOM 379 C VAL A 27 -6.759 -12.332 6.218 1.00 0.00 C ATOM 380 O VAL A 27 -7.512 -12.437 7.186 1.00 0.00 O ATOM 381 CB VAL A 27 -4.629 -13.607 6.474 1.00 0.00 C ATOM 382 CG1 VAL A 27 -4.047 -15.009 6.396 1.00 0.00 C ATOM 383 CG2 VAL A 27 -3.644 -12.581 5.932 1.00 0.00 C ATOM 0 H VAL A 27 -5.147 -12.687 3.979 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.534 -14.444 5.898 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.818 -13.375 7.522 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.103 -15.042 6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.746 -15.718 6.839 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.874 -15.274 5.353 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.706 -12.650 6.483 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.459 -12.777 4.876 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.060 -11.580 6.048 1.00 0.00 H new ATOM 387 N SER A 28 -6.586 -11.191 5.557 1.00 0.00 N ATOM 388 CA SER A 28 -7.286 -9.971 5.941 1.00 0.00 C ATOM 389 C SER A 28 -7.221 -8.933 4.826 1.00 0.00 C ATOM 390 O SER A 28 -6.800 -9.232 3.709 1.00 0.00 O ATOM 391 CB SER A 28 -6.686 -9.396 7.225 1.00 0.00 C ATOM 392 OG SER A 28 -5.507 -8.660 6.952 1.00 0.00 O ATOM 0 H SER A 28 -5.967 -11.087 4.753 1.00 0.00 H new ATOM 0 HA SER A 28 -8.332 -10.222 6.118 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.416 -8.751 7.714 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.460 -10.206 7.919 1.00 0.00 H new ATOM 0 HG SER A 28 -5.144 -8.302 7.789 1.00 0.00 H new ATOM 398 N SER A 29 -7.641 -7.710 5.137 1.00 0.00 N ATOM 399 CA SER A 29 -7.630 -6.627 4.161 1.00 0.00 C ATOM 400 C SER A 29 -7.013 -5.365 4.755 1.00 0.00 C ATOM 401 O SER A 29 -7.428 -4.899 5.816 1.00 0.00 O ATOM 402 CB SER A 29 -9.052 -6.334 3.678 1.00 0.00 C ATOM 403 OG SER A 29 -9.565 -7.414 2.917 1.00 0.00 O ATOM 0 H SER A 29 -7.993 -7.445 6.057 1.00 0.00 H new ATOM 0 HA SER A 29 -7.022 -6.942 3.313 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.700 -6.149 4.535 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.055 -5.426 3.075 1.00 0.00 H new ATOM 0 HG SER A 29 -10.475 -7.203 2.622 1.00 0.00 H new ATOM 409 N HIS A 30 -6.018 -4.817 4.064 1.00 0.00 N ATOM 410 CA HIS A 30 -5.343 -3.609 4.523 1.00 0.00 C ATOM 411 C HIS A 30 -5.560 -2.459 3.544 1.00 0.00 C ATOM 412 O HIS A 30 -5.753 -1.313 3.951 1.00 0.00 O ATOM 413 CB HIS A 30 -3.846 -3.871 4.696 1.00 0.00 C ATOM 414 CG HIS A 30 -3.470 -4.304 6.079 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.268 -4.911 6.377 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.145 -4.214 7.250 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.220 -5.177 7.670 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.346 -4.763 8.222 1.00 0.00 N ATOM 0 H HIS A 30 -5.662 -5.191 3.184 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.769 -3.328 5.486 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.535 -4.638 3.987 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.295 -2.964 4.446 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.128 -3.790 7.392 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.400 -5.652 8.188 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.584 -4.839 9.211 1.00 0.00 H new ATOM 427 N TYR A 31 -5.528 -2.773 2.253 1.00 0.00 N ATOM 428 CA TYR A 31 -5.721 -1.766 1.216 1.00 0.00 C ATOM 429 C TYR A 31 -4.634 -0.699 1.283 1.00 0.00 C ATOM 430 O TYR A 31 -4.059 -0.451 2.343 1.00 0.00 O ATOM 431 CB TYR A 31 -7.099 -1.117 1.356 1.00 0.00 C ATOM 432 CG TYR A 31 -8.247 -2.088 1.194 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.340 -2.050 2.050 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.236 -3.044 0.186 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.391 -2.937 1.905 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.282 -3.933 0.034 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.357 -3.876 0.896 1.00 0.00 C ATOM 438 OH TYR A 31 -11.401 -4.760 0.749 1.00 0.00 O ATOM 0 H TYR A 31 -5.370 -3.717 1.900 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.657 -2.262 0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.170 -0.644 2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.196 -0.326 0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.370 -1.316 2.842 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.395 -3.093 -0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.234 -2.894 2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.258 -4.669 -0.756 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.222 -5.354 -0.009 1.00 0.00 H new ATOM 448 N CYS A 32 -4.357 -0.071 0.145 1.00 0.00 N ATOM 449 CA CYS A 32 -3.338 0.969 0.074 1.00 0.00 C ATOM 450 C CYS A 32 -3.976 2.355 0.064 1.00 0.00 C ATOM 451 O CYS A 32 -4.999 2.573 -0.584 1.00 0.00 O ATOM 452 CB CYS A 32 -2.474 0.782 -1.174 1.00 0.00 C ATOM 453 SG CYS A 32 -0.696 1.075 -0.899 1.00 0.00 S ATOM 0 H CYS A 32 -4.824 -0.264 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.707 0.886 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.610 -0.232 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.827 1.459 -1.952 1.00 0.00 H new ATOM 458 N THR A 33 -3.364 3.288 0.786 1.00 0.00 N ATOM 459 CA THR A 33 -3.872 4.653 0.859 1.00 0.00 C ATOM 460 C THR A 33 -3.896 5.300 -0.522 1.00 0.00 C ATOM 461 O THR A 33 -4.893 5.904 -0.918 1.00 0.00 O ATOM 462 CB THR A 33 -3.014 5.488 1.811 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.655 5.464 1.413 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.081 5.016 3.247 1.00 0.00 C ATOM 0 H THR A 33 -2.516 3.124 1.329 1.00 0.00 H new ATOM 0 HA THR A 33 -4.893 4.614 1.240 1.00 0.00 H new ATOM 0 HB THR A 33 -3.423 6.497 1.758 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.140 4.916 2.041 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.450 5.651 3.869 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.111 5.071 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.731 3.986 3.308 1.00 0.00 H new ATOM 472 N GLY A 34 -2.792 5.169 -1.250 1.00 0.00 N ATOM 473 CA GLY A 34 -2.708 5.747 -2.579 1.00 0.00 C ATOM 474 C GLY A 34 -1.951 7.060 -2.593 1.00 0.00 C ATOM 475 O GLY A 34 -1.206 7.345 -3.531 1.00 0.00 O ATOM 0 H GLY A 34 -1.955 4.673 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.217 5.041 -3.249 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.714 5.907 -2.967 1.00 0.00 H new ATOM 479 N ARG A 35 -2.143 7.863 -1.551 1.00 0.00 N ATOM 480 CA ARG A 35 -1.473 9.154 -1.448 1.00 0.00 C ATOM 481 C ARG A 35 0.004 8.974 -1.111 1.00 0.00 C ATOM 482 O ARG A 35 0.849 9.759 -1.541 1.00 0.00 O ATOM 483 CB ARG A 35 -2.150 10.019 -0.383 1.00 0.00 C ATOM 484 CG ARG A 35 -2.195 11.496 -0.739 1.00 0.00 C ATOM 485 CD ARG A 35 -3.355 11.809 -1.670 1.00 0.00 C ATOM 486 NE ARG A 35 -3.970 13.098 -1.365 1.00 0.00 N ATOM 487 CZ ARG A 35 -5.177 13.464 -1.792 1.00 0.00 C ATOM 488 NH1 ARG A 35 -5.901 12.642 -2.542 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.662 14.655 -1.468 1.00 0.00 N ATOM 0 H ARG A 35 -2.757 7.642 -0.767 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.548 9.654 -2.414 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.167 9.660 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.621 9.897 0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.288 12.088 0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.258 11.786 -1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.002 11.811 -2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.105 11.022 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.444 13.757 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.533 11.725 -2.794 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.825 12.928 -2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.110 15.291 -0.892 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.587 14.935 -1.795 1.00 0.00 H new ATOM 503 N SER A 36 0.307 7.936 -0.338 1.00 0.00 N ATOM 504 CA SER A 36 1.682 7.653 0.057 1.00 0.00 C ATOM 505 C SER A 36 1.988 6.164 -0.070 1.00 0.00 C ATOM 506 O SER A 36 1.082 5.345 -0.223 1.00 0.00 O ATOM 507 CB SER A 36 1.928 8.116 1.494 1.00 0.00 C ATOM 508 OG SER A 36 2.267 9.491 1.536 1.00 0.00 O ATOM 0 H SER A 36 -0.381 7.277 0.027 1.00 0.00 H new ATOM 0 HA SER A 36 2.346 8.201 -0.612 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.035 7.940 2.094 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.731 7.527 1.937 1.00 0.00 H new ATOM 0 HG SER A 36 2.418 9.763 2.466 1.00 0.00 H new ATOM 514 N CYS A 37 3.271 5.821 -0.005 1.00 0.00 N ATOM 515 CA CYS A 37 3.696 4.431 -0.111 1.00 0.00 C ATOM 516 C CYS A 37 3.333 3.652 1.149 1.00 0.00 C ATOM 517 O CYS A 37 3.072 2.450 1.094 1.00 0.00 O ATOM 518 CB CYS A 37 5.204 4.354 -0.356 1.00 0.00 C ATOM 519 SG CYS A 37 5.703 3.051 -1.527 1.00 0.00 S ATOM 0 H CYS A 37 4.033 6.487 0.121 1.00 0.00 H new ATOM 0 HA CYS A 37 3.174 3.982 -0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.550 5.317 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.707 4.184 0.596 1.00 0.00 H new ATOM 524 N GLU A 38 3.319 4.344 2.283 1.00 0.00 N ATOM 525 CA GLU A 38 2.988 3.717 3.557 1.00 0.00 C ATOM 526 C GLU A 38 1.556 3.190 3.549 1.00 0.00 C ATOM 527 O GLU A 38 0.631 3.886 3.132 1.00 0.00 O ATOM 528 CB GLU A 38 3.170 4.714 4.703 1.00 0.00 C ATOM 529 CG GLU A 38 4.519 5.415 4.690 1.00 0.00 C ATOM 530 CD GLU A 38 4.750 6.257 5.929 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.719 5.977 6.665 1.00 0.00 O ATOM 532 OE2 GLU A 38 3.961 7.197 6.164 1.00 0.00 O ATOM 0 H GLU A 38 3.533 5.339 2.346 1.00 0.00 H new ATOM 0 HA GLU A 38 3.665 2.876 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.380 5.463 4.651 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.051 4.190 5.652 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.311 4.670 4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.586 6.049 3.806 1.00 0.00 H new ATOM 539 N CYS A 39 1.382 1.957 4.013 1.00 0.00 N ATOM 540 CA CYS A 39 0.063 1.337 4.060 1.00 0.00 C ATOM 541 C CYS A 39 -0.551 1.470 5.452 1.00 0.00 C ATOM 542 O CYS A 39 0.158 1.436 6.457 1.00 0.00 O ATOM 543 CB CYS A 39 0.157 -0.139 3.668 1.00 0.00 C ATOM 544 SG CYS A 39 -1.146 -0.688 2.518 1.00 0.00 S ATOM 0 H CYS A 39 2.138 1.367 4.362 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.581 1.854 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.130 -0.321 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.110 -0.747 4.571 1.00 0.00 H new ATOM 549 N PRO A 40 -1.885 1.624 5.531 1.00 0.00 N ATOM 550 CA PRO A 40 -2.589 1.762 6.810 1.00 0.00 C ATOM 551 C PRO A 40 -2.249 0.637 7.782 1.00 0.00 C ATOM 552 O PRO A 40 -1.500 -0.281 7.447 1.00 0.00 O ATOM 553 CB PRO A 40 -4.066 1.698 6.414 1.00 0.00 C ATOM 554 CG PRO A 40 -4.099 2.148 4.995 1.00 0.00 C ATOM 555 CD PRO A 40 -2.810 1.675 4.382 1.00 0.00 C ATOM 0 HA PRO A 40 -2.314 2.680 7.329 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.460 0.687 6.518 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.674 2.343 7.048 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.958 1.727 4.472 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.187 3.233 4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.923 0.698 3.913 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.456 2.360 3.611 1.00 0.00 H new ATOM 563 N SER A 41 -2.805 0.714 8.986 1.00 0.00 N ATOM 564 CA SER A 41 -2.561 -0.298 10.007 1.00 0.00 C ATOM 565 C SER A 41 -3.799 -0.505 10.874 1.00 0.00 C ATOM 566 O SER A 41 -3.694 -0.820 12.059 1.00 0.00 O ATOM 567 CB SER A 41 -1.374 0.107 10.883 1.00 0.00 C ATOM 568 OG SER A 41 -1.063 -0.908 11.822 1.00 0.00 O ATOM 0 H SER A 41 -3.428 1.467 9.279 1.00 0.00 H new ATOM 0 HA SER A 41 -2.329 -1.237 9.504 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.505 0.304 10.255 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.605 1.034 11.408 1.00 0.00 H new ATOM 0 HG SER A 41 -1.869 -1.143 12.328 1.00 0.00 H new ATOM 574 N TYR A 42 -4.972 -0.326 10.274 1.00 0.00 N ATOM 575 CA TYR A 42 -6.231 -0.493 10.991 1.00 0.00 C ATOM 576 C TYR A 42 -7.384 -0.726 10.018 1.00 0.00 C ATOM 577 O TYR A 42 -8.046 0.220 9.589 1.00 0.00 O ATOM 578 CB TYR A 42 -6.517 0.736 11.854 1.00 0.00 C ATOM 579 CG TYR A 42 -7.399 0.447 13.048 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.890 -0.191 14.173 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.739 0.811 13.050 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.693 -0.458 15.265 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.548 0.548 14.139 1.00 0.00 C ATOM 584 CZ TYR A 42 -9.021 -0.086 15.244 1.00 0.00 C ATOM 585 OH TYR A 42 -9.823 -0.350 16.330 1.00 0.00 O ATOM 0 H TYR A 42 -5.077 -0.065 9.293 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.141 -1.367 11.636 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.572 1.152 12.203 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.993 1.499 11.238 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.850 -0.483 14.194 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.156 1.308 12.186 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.283 -0.956 16.131 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.588 0.838 14.125 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.730 -0.023 16.154 1.00 0.00 H new