USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 -88:sc= 1.38 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.28 K(o=-1.3,f=-2.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 66:sc= 1.23 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -140:sc= 0.0817 USER MOD Single : A 26 SER OG : rot -58:sc= 0.299 USER MOD Single : A 28 SER OG : rot 147:sc= -1.03 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -3.69 K(o=-3.7,f=-5.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 2:sc= 0.757! USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.612 11.001 -1.099 1.00 0.00 N ATOM 43 CA CYS A 4 -9.097 10.205 -2.206 1.00 0.00 C ATOM 44 C CYS A 4 -7.920 9.339 -1.761 1.00 0.00 C ATOM 45 O CYS A 4 -7.666 8.282 -2.338 1.00 0.00 O ATOM 46 CB CYS A 4 -8.671 11.118 -3.358 1.00 0.00 C ATOM 47 SG CYS A 4 -9.835 11.137 -4.760 1.00 0.00 S ATOM 0 HA CYS A 4 -9.894 9.545 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.558 12.134 -2.980 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.692 10.800 -3.717 1.00 0.00 H new ATOM 52 N THR A 5 -7.204 9.797 -0.733 1.00 0.00 N ATOM 53 CA THR A 5 -6.049 9.071 -0.204 1.00 0.00 C ATOM 54 C THR A 5 -5.164 8.533 -1.326 1.00 0.00 C ATOM 55 O THR A 5 -5.392 7.439 -1.842 1.00 0.00 O ATOM 56 CB THR A 5 -6.502 7.923 0.705 1.00 0.00 C ATOM 57 OG1 THR A 5 -5.408 7.088 1.038 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.574 7.047 0.091 1.00 0.00 C ATOM 0 H THR A 5 -7.405 10.672 -0.248 1.00 0.00 H new ATOM 0 HA THR A 5 -5.460 9.776 0.383 1.00 0.00 H new ATOM 0 HB THR A 5 -6.919 8.408 1.588 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.304 6.396 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.844 6.257 0.792 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.454 7.651 -0.132 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.197 6.602 -0.830 1.00 0.00 H new ATOM 66 N THR A 6 -4.153 9.311 -1.699 1.00 0.00 N ATOM 67 CA THR A 6 -3.234 8.914 -2.760 1.00 0.00 C ATOM 68 C THR A 6 -1.879 8.513 -2.185 1.00 0.00 C ATOM 69 O THR A 6 -1.393 9.123 -1.232 1.00 0.00 O ATOM 70 CB THR A 6 -3.057 10.056 -3.763 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.226 11.070 -3.226 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.363 10.701 -4.173 1.00 0.00 C ATOM 0 H THR A 6 -3.949 10.220 -1.283 1.00 0.00 H new ATOM 0 HA THR A 6 -3.661 8.052 -3.272 1.00 0.00 H new ATOM 0 HB THR A 6 -2.605 9.600 -4.644 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.123 11.790 -3.882 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.165 11.502 -4.885 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.008 9.954 -4.637 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.858 11.112 -3.293 1.00 0.00 H new ATOM 80 N GLY A 7 -1.275 7.484 -2.770 1.00 0.00 N ATOM 81 CA GLY A 7 0.018 7.020 -2.303 1.00 0.00 C ATOM 82 C GLY A 7 0.355 5.631 -2.812 1.00 0.00 C ATOM 83 O GLY A 7 -0.406 5.050 -3.586 1.00 0.00 O ATOM 0 H GLY A 7 -1.658 6.963 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.790 7.719 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.027 7.016 -1.213 1.00 0.00 H new ATOM 87 N PRO A 8 1.500 5.067 -2.392 1.00 0.00 N ATOM 88 CA PRO A 8 1.927 3.730 -2.819 1.00 0.00 C ATOM 89 C PRO A 8 0.871 2.666 -2.542 1.00 0.00 C ATOM 90 O PRO A 8 0.715 1.717 -3.311 1.00 0.00 O ATOM 91 CB PRO A 8 3.182 3.467 -1.981 1.00 0.00 C ATOM 92 CG PRO A 8 3.686 4.820 -1.613 1.00 0.00 C ATOM 93 CD PRO A 8 2.468 5.688 -1.470 1.00 0.00 C ATOM 0 HA PRO A 8 2.100 3.686 -3.894 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.949 2.877 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.926 2.909 -2.549 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.253 4.786 -0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.355 5.209 -2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.098 5.697 -0.445 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.677 6.722 -1.743 1.00 0.00 H new ATOM 101 N CYS A 9 0.149 2.827 -1.438 1.00 0.00 N ATOM 102 CA CYS A 9 -0.891 1.876 -1.059 1.00 0.00 C ATOM 103 C CYS A 9 -2.252 2.283 -1.625 1.00 0.00 C ATOM 104 O CYS A 9 -3.281 1.725 -1.243 1.00 0.00 O ATOM 105 CB CYS A 9 -0.973 1.762 0.464 1.00 0.00 C ATOM 106 SG CYS A 9 -0.056 0.347 1.154 1.00 0.00 S ATOM 0 H CYS A 9 0.264 3.606 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.625 0.906 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.590 2.681 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.020 1.680 0.756 1.00 0.00 H new ATOM 111 N CYS A 10 -2.255 3.253 -2.536 1.00 0.00 N ATOM 112 CA CYS A 10 -3.493 3.721 -3.146 1.00 0.00 C ATOM 113 C CYS A 10 -3.353 3.812 -4.662 1.00 0.00 C ATOM 114 O CYS A 10 -2.338 4.284 -5.175 1.00 0.00 O ATOM 115 CB CYS A 10 -3.885 5.085 -2.576 1.00 0.00 C ATOM 116 SG CYS A 10 -3.980 5.128 -0.757 1.00 0.00 S ATOM 0 H CYS A 10 -1.415 3.728 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.277 3.000 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.161 5.828 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.852 5.375 -2.987 1.00 0.00 H new ATOM 121 N ARG A 11 -4.377 3.354 -5.375 1.00 0.00 N ATOM 122 CA ARG A 11 -4.368 3.382 -6.833 1.00 0.00 C ATOM 123 C ARG A 11 -4.213 4.806 -7.351 1.00 0.00 C ATOM 124 O ARG A 11 -3.542 5.044 -8.355 1.00 0.00 O ATOM 125 CB ARG A 11 -5.655 2.765 -7.384 1.00 0.00 C ATOM 126 CG ARG A 11 -5.587 1.254 -7.539 1.00 0.00 C ATOM 127 CD ARG A 11 -6.910 0.684 -8.024 1.00 0.00 C ATOM 128 NE ARG A 11 -6.953 -0.772 -7.912 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.350 -1.599 -8.763 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.658 -1.118 -9.789 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.439 -2.910 -8.589 1.00 0.00 N ATOM 0 H ARG A 11 -5.224 2.959 -4.966 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.515 2.796 -7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.482 3.017 -6.720 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.876 3.212 -8.353 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.797 0.995 -8.244 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.323 0.801 -6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.725 1.116 -7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.070 0.973 -9.063 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.476 -1.179 -7.136 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.586 -0.110 -9.928 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.198 -1.756 -10.438 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.970 -3.285 -7.803 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.977 -3.544 -9.241 1.00 0.00 H new ATOM 145 N GLN A 12 -4.840 5.747 -6.654 1.00 0.00 N ATOM 146 CA GLN A 12 -4.788 7.159 -7.026 1.00 0.00 C ATOM 147 C GLN A 12 -5.853 7.944 -6.272 1.00 0.00 C ATOM 148 O GLN A 12 -5.686 9.132 -5.995 1.00 0.00 O ATOM 149 CB GLN A 12 -4.989 7.337 -8.535 1.00 0.00 C ATOM 150 CG GLN A 12 -6.107 6.479 -9.108 1.00 0.00 C ATOM 151 CD GLN A 12 -5.685 5.724 -10.353 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.495 5.532 -10.604 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.661 5.292 -11.143 1.00 0.00 N ATOM 0 H GLN A 12 -5.396 5.556 -5.820 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.802 7.540 -6.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.204 8.385 -8.743 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.058 7.095 -9.048 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.438 5.768 -8.351 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.961 7.113 -9.345 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.634 5.473 -10.897 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.438 4.779 -11.996 1.00 0.00 H new ATOM 162 N CYS A 13 -6.949 7.269 -5.942 1.00 0.00 N ATOM 163 CA CYS A 13 -8.047 7.899 -5.218 1.00 0.00 C ATOM 164 C CYS A 13 -8.818 6.874 -4.391 1.00 0.00 C ATOM 165 O CYS A 13 -10.004 7.052 -4.115 1.00 0.00 O ATOM 166 CB CYS A 13 -8.992 8.601 -6.196 1.00 0.00 C ATOM 167 SG CYS A 13 -8.743 10.403 -6.306 1.00 0.00 S ATOM 0 H CYS A 13 -7.101 6.285 -6.165 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.623 8.638 -4.538 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.861 8.166 -7.187 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.021 8.405 -5.895 1.00 0.00 H new ATOM 172 N LYS A 14 -8.138 5.802 -3.996 1.00 0.00 N ATOM 173 CA LYS A 14 -8.763 4.753 -3.200 1.00 0.00 C ATOM 174 C LYS A 14 -7.722 3.754 -2.707 1.00 0.00 C ATOM 175 O LYS A 14 -6.740 3.475 -3.395 1.00 0.00 O ATOM 176 CB LYS A 14 -9.833 4.030 -4.021 1.00 0.00 C ATOM 177 CG LYS A 14 -10.744 3.144 -3.186 1.00 0.00 C ATOM 178 CD LYS A 14 -12.002 3.884 -2.761 1.00 0.00 C ATOM 179 CE LYS A 14 -12.700 3.180 -1.609 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.127 3.587 -1.491 1.00 0.00 N ATOM 0 H LYS A 14 -7.155 5.638 -4.214 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.233 5.218 -2.334 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.439 4.769 -4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.345 3.421 -4.782 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.018 2.258 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.207 2.799 -2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.745 4.901 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.684 3.961 -3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.641 2.101 -1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.180 3.405 -0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.567 3.084 -0.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.183 4.612 -1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.630 3.349 -2.370 1.00 0.00 H new ATOM 194 N LEU A 15 -7.944 3.218 -1.511 1.00 0.00 N ATOM 195 CA LEU A 15 -7.024 2.248 -0.926 1.00 0.00 C ATOM 196 C LEU A 15 -6.829 1.055 -1.855 1.00 0.00 C ATOM 197 O LEU A 15 -7.790 0.378 -2.222 1.00 0.00 O ATOM 198 CB LEU A 15 -7.547 1.771 0.430 1.00 0.00 C ATOM 199 CG LEU A 15 -7.856 2.882 1.434 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.931 2.434 2.411 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.594 3.292 2.178 1.00 0.00 C ATOM 0 H LEU A 15 -8.752 3.438 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.061 2.738 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.453 1.187 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.810 1.099 0.870 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.230 3.748 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.138 3.237 3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.841 2.189 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.586 1.554 2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.832 4.084 2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.192 2.432 2.714 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.853 3.654 1.465 1.00 0.00 H new ATOM 213 N LYS A 16 -5.580 0.803 -2.234 1.00 0.00 N ATOM 214 CA LYS A 16 -5.261 -0.310 -3.123 1.00 0.00 C ATOM 215 C LYS A 16 -5.797 -1.625 -2.561 1.00 0.00 C ATOM 216 O LYS A 16 -6.039 -1.744 -1.360 1.00 0.00 O ATOM 217 CB LYS A 16 -3.749 -0.409 -3.329 1.00 0.00 C ATOM 218 CG LYS A 16 -3.215 0.543 -4.387 1.00 0.00 C ATOM 219 CD LYS A 16 -2.092 -0.090 -5.192 1.00 0.00 C ATOM 220 CE LYS A 16 -1.590 0.847 -6.279 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.198 0.520 -6.695 1.00 0.00 N ATOM 0 H LYS A 16 -4.773 1.353 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.740 -0.124 -4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.248 -0.205 -2.383 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.495 -1.431 -3.611 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.024 0.835 -5.057 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.853 1.453 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.269 -0.352 -4.527 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.444 -1.017 -5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.251 0.787 -7.144 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.629 1.875 -5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.107 1.182 -7.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.437 0.602 -5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.165 -0.452 -7.063 1.00 0.00 H new ATOM 235 N PRO A 17 -5.991 -2.635 -3.427 1.00 0.00 N ATOM 236 CA PRO A 17 -6.501 -3.945 -3.009 1.00 0.00 C ATOM 237 C PRO A 17 -5.717 -4.525 -1.837 1.00 0.00 C ATOM 238 O PRO A 17 -4.501 -4.703 -1.918 1.00 0.00 O ATOM 239 CB PRO A 17 -6.318 -4.812 -4.256 1.00 0.00 C ATOM 240 CG PRO A 17 -6.346 -3.850 -5.393 1.00 0.00 C ATOM 241 CD PRO A 17 -5.728 -2.580 -4.877 1.00 0.00 C ATOM 0 HA PRO A 17 -7.532 -3.888 -2.661 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.376 -5.359 -4.223 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.113 -5.552 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.788 -4.237 -6.245 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.367 -3.677 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.660 -2.538 -5.090 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.179 -1.699 -5.334 1.00 0.00 H new ATOM 249 N ALA A 18 -6.420 -4.819 -0.746 1.00 0.00 N ATOM 250 CA ALA A 18 -5.791 -5.380 0.446 1.00 0.00 C ATOM 251 C ALA A 18 -4.890 -6.560 0.093 1.00 0.00 C ATOM 252 O ALA A 18 -5.366 -7.615 -0.326 1.00 0.00 O ATOM 253 CB ALA A 18 -6.852 -5.808 1.449 1.00 0.00 C ATOM 0 H ALA A 18 -7.427 -4.678 -0.663 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.169 -4.605 0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.370 -6.225 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.451 -4.944 1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.496 -6.563 0.998 1.00 0.00 H new ATOM 259 N GLY A 19 -3.585 -6.370 0.261 1.00 0.00 N ATOM 260 CA GLY A 19 -2.635 -7.422 -0.048 1.00 0.00 C ATOM 261 C GLY A 19 -1.755 -7.078 -1.234 1.00 0.00 C ATOM 262 O GLY A 19 -1.182 -7.965 -1.868 1.00 0.00 O ATOM 0 H GLY A 19 -3.169 -5.505 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.008 -7.609 0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.175 -8.346 -0.256 1.00 0.00 H new ATOM 266 N THR A 20 -1.647 -5.788 -1.536 1.00 0.00 N ATOM 267 CA THR A 20 -0.831 -5.329 -2.654 1.00 0.00 C ATOM 268 C THR A 20 0.477 -4.722 -2.155 1.00 0.00 C ATOM 269 O THR A 20 0.473 -3.768 -1.378 1.00 0.00 O ATOM 270 CB THR A 20 -1.601 -4.300 -3.484 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.821 -4.847 -3.953 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.830 -3.801 -4.687 1.00 0.00 C ATOM 0 H THR A 20 -2.115 -5.042 -1.022 1.00 0.00 H new ATOM 0 HA THR A 20 -0.597 -6.189 -3.281 1.00 0.00 H new ATOM 0 HB THR A 20 -1.776 -3.460 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.412 -5.029 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.434 -3.075 -5.231 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.095 -3.329 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.595 -4.640 -5.342 1.00 0.00 H new ATOM 280 N THR A 21 1.595 -5.283 -2.606 1.00 0.00 N ATOM 281 CA THR A 21 2.911 -4.798 -2.203 1.00 0.00 C ATOM 282 C THR A 21 3.055 -3.304 -2.481 1.00 0.00 C ATOM 283 O THR A 21 2.876 -2.853 -3.612 1.00 0.00 O ATOM 284 CB THR A 21 4.008 -5.572 -2.937 1.00 0.00 C ATOM 285 OG1 THR A 21 5.261 -4.927 -2.793 1.00 0.00 O ATOM 286 CG2 THR A 21 3.739 -5.730 -4.418 1.00 0.00 C ATOM 0 H THR A 21 1.616 -6.073 -3.250 1.00 0.00 H new ATOM 0 HA THR A 21 3.015 -4.959 -1.130 1.00 0.00 H new ATOM 0 HB THR A 21 4.020 -6.561 -2.479 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.949 -5.438 -3.268 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.555 -6.288 -4.878 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.803 -6.270 -4.562 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.665 -4.746 -4.881 1.00 0.00 H new ATOM 294 N CYS A 22 3.380 -2.543 -1.441 1.00 0.00 N ATOM 295 CA CYS A 22 3.548 -1.100 -1.572 1.00 0.00 C ATOM 296 C CYS A 22 5.022 -0.715 -1.486 1.00 0.00 C ATOM 297 O CYS A 22 5.456 0.258 -2.102 1.00 0.00 O ATOM 298 CB CYS A 22 2.754 -0.370 -0.487 1.00 0.00 C ATOM 299 SG CYS A 22 3.016 -1.019 1.196 1.00 0.00 S ATOM 0 H CYS A 22 3.532 -2.901 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 22 3.169 -0.803 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.024 0.686 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.692 -0.431 -0.726 1.00 0.00 H new ATOM 304 N TRP A 23 5.786 -1.486 -0.719 1.00 0.00 N ATOM 305 CA TRP A 23 7.211 -1.225 -0.553 1.00 0.00 C ATOM 306 C TRP A 23 8.041 -2.191 -1.395 1.00 0.00 C ATOM 307 O TRP A 23 8.742 -3.052 -0.863 1.00 0.00 O ATOM 308 CB TRP A 23 7.605 -1.343 0.920 1.00 0.00 C ATOM 309 CG TRP A 23 8.712 -0.414 1.316 1.00 0.00 C ATOM 310 CD1 TRP A 23 8.730 0.944 1.182 1.00 0.00 C ATOM 311 CD2 TRP A 23 9.964 -0.776 1.909 1.00 0.00 C ATOM 312 NE1 TRP A 23 9.916 1.449 1.656 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.691 0.413 2.108 1.00 0.00 C ATOM 314 CE3 TRP A 23 10.541 -1.990 2.293 1.00 0.00 C ATOM 315 CZ2 TRP A 23 11.964 0.423 2.673 1.00 0.00 C ATOM 316 CZ3 TRP A 23 11.805 -1.979 2.853 1.00 0.00 C ATOM 317 CH2 TRP A 23 12.504 -0.780 3.039 1.00 0.00 C ATOM 0 H TRP A 23 5.442 -2.296 -0.203 1.00 0.00 H new ATOM 0 HA TRP A 23 7.412 -0.209 -0.893 1.00 0.00 H new ATOM 0 HB2 TRP A 23 6.731 -1.140 1.540 1.00 0.00 H new ATOM 0 HB3 TRP A 23 7.910 -2.369 1.126 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.929 1.535 0.764 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.177 2.435 1.669 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.009 -2.920 2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.505 1.346 2.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.261 -2.911 3.152 1.00 0.00 H new ATOM 0 HH2 TRP A 23 13.489 -0.805 3.480 1.00 0.00 H new ATOM 328 N ARG A 24 7.954 -2.042 -2.713 1.00 0.00 N ATOM 329 CA ARG A 24 8.696 -2.901 -3.629 1.00 0.00 C ATOM 330 C ARG A 24 10.198 -2.769 -3.404 1.00 0.00 C ATOM 331 O ARG A 24 10.814 -1.785 -3.815 1.00 0.00 O ATOM 332 CB ARG A 24 8.353 -2.551 -5.079 1.00 0.00 C ATOM 333 CG ARG A 24 8.360 -3.752 -6.011 1.00 0.00 C ATOM 334 CD ARG A 24 6.953 -4.271 -6.263 1.00 0.00 C ATOM 335 NE ARG A 24 6.859 -5.011 -7.519 1.00 0.00 N ATOM 336 CZ ARG A 24 5.713 -5.261 -8.148 1.00 0.00 C ATOM 337 NH1 ARG A 24 4.563 -4.833 -7.642 1.00 0.00 N ATOM 338 NH2 ARG A 24 5.716 -5.941 -9.286 1.00 0.00 N ATOM 0 H ARG A 24 7.378 -1.335 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 24 8.408 -3.934 -3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.369 -2.084 -5.109 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.067 -1.813 -5.445 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.822 -3.476 -6.959 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.970 -4.546 -5.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.652 -4.917 -5.438 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.256 -3.433 -6.283 1.00 0.00 H new ATOM 0 HE ARG A 24 7.722 -5.356 -7.939 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.554 -4.309 -6.767 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.688 -5.028 -8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.597 -6.273 -9.680 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.838 -6.133 -9.768 1.00 0.00 H new ATOM 352 N THR A 25 10.782 -3.767 -2.749 1.00 0.00 N ATOM 353 CA THR A 25 12.213 -3.765 -2.469 1.00 0.00 C ATOM 354 C THR A 25 12.964 -4.693 -3.422 1.00 0.00 C ATOM 355 O THR A 25 14.188 -4.621 -3.534 1.00 0.00 O ATOM 356 CB THR A 25 12.469 -4.188 -1.022 1.00 0.00 C ATOM 357 OG1 THR A 25 11.744 -5.363 -0.707 1.00 0.00 O ATOM 358 CG2 THR A 25 12.087 -3.128 -0.012 1.00 0.00 C ATOM 0 H THR A 25 10.286 -4.588 -2.402 1.00 0.00 H new ATOM 0 HA THR A 25 12.582 -2.750 -2.618 1.00 0.00 H new ATOM 0 HB THR A 25 13.544 -4.358 -0.957 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.382 -5.291 0.201 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.294 -3.493 0.994 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.667 -2.224 -0.197 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.024 -2.903 -0.105 1.00 0.00 H new ATOM 366 N SER A 26 12.227 -5.566 -4.107 1.00 0.00 N ATOM 367 CA SER A 26 12.830 -6.506 -5.046 1.00 0.00 C ATOM 368 C SER A 26 13.727 -7.499 -4.315 1.00 0.00 C ATOM 369 O SER A 26 14.833 -7.802 -4.764 1.00 0.00 O ATOM 370 CB SER A 26 13.635 -5.755 -6.110 1.00 0.00 C ATOM 371 OG SER A 26 14.034 -6.625 -7.155 1.00 0.00 O ATOM 0 H SER A 26 11.213 -5.641 -4.028 1.00 0.00 H new ATOM 0 HA SER A 26 12.028 -7.059 -5.536 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.035 -4.942 -6.518 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.515 -5.303 -5.653 1.00 0.00 H new ATOM 0 HG SER A 26 14.567 -7.359 -6.784 1.00 0.00 H new ATOM 377 N VAL A 27 13.242 -8.004 -3.185 1.00 0.00 N ATOM 378 CA VAL A 27 13.997 -8.963 -2.389 1.00 0.00 C ATOM 379 C VAL A 27 13.206 -9.405 -1.162 1.00 0.00 C ATOM 380 O VAL A 27 13.257 -10.568 -0.763 1.00 0.00 O ATOM 381 CB VAL A 27 15.350 -8.377 -1.936 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.138 -7.152 -1.060 1.00 0.00 C ATOM 383 CG2 VAL A 27 16.173 -9.429 -1.206 1.00 0.00 C ATOM 0 H VAL A 27 12.328 -7.764 -2.800 1.00 0.00 H new ATOM 0 HA VAL A 27 14.181 -9.828 -3.027 1.00 0.00 H new ATOM 0 HB VAL A 27 15.904 -8.068 -2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.105 -6.754 -0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.595 -6.392 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.562 -7.431 -0.178 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.124 -8.996 -0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.627 -9.774 -0.328 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.359 -10.272 -1.872 1.00 0.00 H new ATOM 393 N SER A 28 12.475 -8.468 -0.568 1.00 0.00 N ATOM 394 CA SER A 28 11.672 -8.760 0.614 1.00 0.00 C ATOM 395 C SER A 28 10.195 -8.878 0.254 1.00 0.00 C ATOM 396 O SER A 28 9.474 -9.705 0.813 1.00 0.00 O ATOM 397 CB SER A 28 11.867 -7.671 1.670 1.00 0.00 C ATOM 398 OG SER A 28 11.908 -8.225 2.974 1.00 0.00 O ATOM 0 H SER A 28 12.422 -7.500 -0.885 1.00 0.00 H new ATOM 0 HA SER A 28 12.004 -9.715 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.792 -7.130 1.472 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.055 -6.947 1.605 1.00 0.00 H new ATOM 0 HG SER A 28 12.515 -7.698 3.534 1.00 0.00 H new ATOM 404 N SER A 29 9.753 -8.046 -0.681 1.00 0.00 N ATOM 405 CA SER A 29 8.361 -8.056 -1.117 1.00 0.00 C ATOM 406 C SER A 29 7.422 -7.762 0.049 1.00 0.00 C ATOM 407 O SER A 29 7.254 -8.588 0.946 1.00 0.00 O ATOM 408 CB SER A 29 8.010 -9.407 -1.742 1.00 0.00 C ATOM 409 OG SER A 29 8.995 -9.808 -2.679 1.00 0.00 O ATOM 0 H SER A 29 10.338 -7.356 -1.152 1.00 0.00 H new ATOM 0 HA SER A 29 8.236 -7.274 -1.866 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.920 -10.161 -0.960 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.040 -9.342 -2.235 1.00 0.00 H new ATOM 0 HG SER A 29 8.748 -10.675 -3.063 1.00 0.00 H new ATOM 415 N HIS A 30 6.813 -6.581 0.029 1.00 0.00 N ATOM 416 CA HIS A 30 5.891 -6.179 1.085 1.00 0.00 C ATOM 417 C HIS A 30 4.453 -6.522 0.712 1.00 0.00 C ATOM 418 O HIS A 30 4.198 -7.116 -0.336 1.00 0.00 O ATOM 419 CB HIS A 30 6.016 -4.679 1.355 1.00 0.00 C ATOM 420 CG HIS A 30 7.064 -4.339 2.369 1.00 0.00 C ATOM 421 ND1 HIS A 30 6.984 -3.238 3.196 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.224 -4.962 2.688 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.047 -3.199 3.979 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.814 -4.234 3.691 1.00 0.00 N ATOM 0 H HIS A 30 6.941 -5.886 -0.706 1.00 0.00 H new ATOM 0 HA HIS A 30 6.153 -6.728 1.990 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.247 -4.168 0.420 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.054 -4.298 1.697 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.222 -2.559 3.202 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.612 -5.863 2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.253 -2.448 4.727 1.00 0.00 H new ATOM 433 N TYR A 31 3.516 -6.145 1.576 1.00 0.00 N ATOM 434 CA TYR A 31 2.103 -6.413 1.337 1.00 0.00 C ATOM 435 C TYR A 31 1.225 -5.405 2.070 1.00 0.00 C ATOM 436 O TYR A 31 1.226 -5.344 3.300 1.00 0.00 O ATOM 437 CB TYR A 31 1.749 -7.833 1.782 1.00 0.00 C ATOM 438 CG TYR A 31 2.012 -8.883 0.726 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.725 -10.036 1.028 1.00 0.00 C ATOM 440 CD2 TYR A 31 1.546 -8.720 -0.573 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.967 -10.998 0.065 1.00 0.00 C ATOM 442 CE2 TYR A 31 1.783 -9.678 -1.541 1.00 0.00 C ATOM 443 CZ TYR A 31 2.494 -10.814 -1.217 1.00 0.00 C ATOM 444 OH TYR A 31 2.733 -11.769 -2.178 1.00 0.00 O ATOM 0 H TYR A 31 3.710 -5.653 2.448 1.00 0.00 H new ATOM 0 HA TYR A 31 1.918 -6.318 0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.322 -8.078 2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.696 -7.865 2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.096 -10.183 2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.990 -7.831 -0.830 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.524 -11.889 0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.413 -9.537 -2.546 1.00 0.00 H new ATOM 0 HH TYR A 31 2.332 -11.487 -3.026 1.00 0.00 H new ATOM 454 N CYS A 32 0.478 -4.614 1.307 1.00 0.00 N ATOM 455 CA CYS A 32 -0.405 -3.607 1.885 1.00 0.00 C ATOM 456 C CYS A 32 -1.657 -4.252 2.471 1.00 0.00 C ATOM 457 O CYS A 32 -2.004 -5.382 2.127 1.00 0.00 O ATOM 458 CB CYS A 32 -0.797 -2.575 0.826 1.00 0.00 C ATOM 459 SG CYS A 32 -1.498 -1.038 1.508 1.00 0.00 S ATOM 0 H CYS A 32 0.466 -4.651 0.288 1.00 0.00 H new ATOM 0 HA CYS A 32 0.134 -3.106 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.083 -2.328 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.524 -3.024 0.148 1.00 0.00 H new ATOM 464 N THR A 33 -2.331 -3.527 3.358 1.00 0.00 N ATOM 465 CA THR A 33 -3.545 -4.029 3.993 1.00 0.00 C ATOM 466 C THR A 33 -4.799 -3.475 3.317 1.00 0.00 C ATOM 467 O THR A 33 -5.917 -3.727 3.768 1.00 0.00 O ATOM 468 CB THR A 33 -3.554 -3.665 5.479 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.841 -3.871 6.037 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.162 -2.227 5.747 1.00 0.00 C ATOM 0 H THR A 33 -2.057 -2.590 3.654 1.00 0.00 H new ATOM 0 HA THR A 33 -3.552 -5.114 3.885 1.00 0.00 H new ATOM 0 HB THR A 33 -2.813 -4.318 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.439 -4.237 5.353 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.189 -2.036 6.820 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.154 -2.049 5.372 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.860 -1.559 5.242 1.00 0.00 H new ATOM 478 N GLY A 34 -4.613 -2.719 2.236 1.00 0.00 N ATOM 479 CA GLY A 34 -5.743 -2.148 1.525 1.00 0.00 C ATOM 480 C GLY A 34 -6.681 -1.379 2.437 1.00 0.00 C ATOM 481 O GLY A 34 -7.870 -1.247 2.145 1.00 0.00 O ATOM 0 H GLY A 34 -3.700 -2.493 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.377 -1.483 0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.297 -2.946 1.031 1.00 0.00 H new ATOM 485 N ARG A 35 -6.146 -0.873 3.544 1.00 0.00 N ATOM 486 CA ARG A 35 -6.945 -0.115 4.501 1.00 0.00 C ATOM 487 C ARG A 35 -6.462 1.328 4.593 1.00 0.00 C ATOM 488 O ARG A 35 -7.263 2.256 4.708 1.00 0.00 O ATOM 489 CB ARG A 35 -6.887 -0.774 5.880 1.00 0.00 C ATOM 490 CG ARG A 35 -8.175 -0.635 6.675 1.00 0.00 C ATOM 491 CD ARG A 35 -8.215 -1.606 7.844 1.00 0.00 C ATOM 492 NE ARG A 35 -8.928 -2.837 7.509 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.211 -3.792 8.392 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.846 -3.663 9.661 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.863 -4.880 8.004 1.00 0.00 N ATOM 0 H ARG A 35 -5.164 -0.974 3.800 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.977 -0.111 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.657 -1.833 5.758 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.069 -0.334 6.450 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.267 0.386 7.045 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.029 -0.815 6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.197 -1.848 8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.698 -1.128 8.696 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.226 -2.972 6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.345 -2.828 9.965 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.066 -4.399 10.332 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.147 -4.984 7.030 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.080 -5.612 8.680 1.00 0.00 H new ATOM 509 N SER A 36 -5.148 1.510 4.543 1.00 0.00 N ATOM 510 CA SER A 36 -4.556 2.840 4.621 1.00 0.00 C ATOM 511 C SER A 36 -3.400 2.981 3.637 1.00 0.00 C ATOM 512 O SER A 36 -2.745 1.999 3.288 1.00 0.00 O ATOM 513 CB SER A 36 -4.068 3.121 6.043 1.00 0.00 C ATOM 514 OG SER A 36 -3.614 4.457 6.172 1.00 0.00 O ATOM 0 H SER A 36 -4.471 0.753 4.449 1.00 0.00 H new ATOM 0 HA SER A 36 -5.324 3.567 4.357 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.876 2.938 6.751 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.261 2.433 6.296 1.00 0.00 H new ATOM 0 HG SER A 36 -3.309 4.612 7.090 1.00 0.00 H new ATOM 520 N CYS A 37 -3.153 4.210 3.192 1.00 0.00 N ATOM 521 CA CYS A 37 -2.075 4.479 2.248 1.00 0.00 C ATOM 522 C CYS A 37 -0.711 4.381 2.929 1.00 0.00 C ATOM 523 O CYS A 37 0.307 4.169 2.271 1.00 0.00 O ATOM 524 CB CYS A 37 -2.250 5.864 1.622 1.00 0.00 C ATOM 525 SG CYS A 37 -2.176 5.871 -0.198 1.00 0.00 S ATOM 0 H CYS A 37 -3.685 5.034 3.470 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.120 3.725 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.209 6.275 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.476 6.527 2.009 1.00 0.00 H new ATOM 530 N GLU A 38 -0.697 4.537 4.250 1.00 0.00 N ATOM 531 CA GLU A 38 0.544 4.465 5.013 1.00 0.00 C ATOM 532 C GLU A 38 1.181 3.085 4.885 1.00 0.00 C ATOM 533 O GLU A 38 0.950 2.205 5.714 1.00 0.00 O ATOM 534 CB GLU A 38 0.281 4.784 6.485 1.00 0.00 C ATOM 535 CG GLU A 38 1.549 4.974 7.302 1.00 0.00 C ATOM 536 CD GLU A 38 1.292 5.674 8.622 1.00 0.00 C ATOM 537 OE1 GLU A 38 2.045 5.418 9.586 1.00 0.00 O ATOM 538 OE2 GLU A 38 0.339 6.478 8.693 1.00 0.00 O ATOM 0 H GLU A 38 -1.529 4.714 4.813 1.00 0.00 H new ATOM 0 HA GLU A 38 1.235 5.204 4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.322 5.690 6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.307 3.978 6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.003 4.002 7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.268 5.553 6.722 1.00 0.00 H new ATOM 545 N CYS A 39 1.983 2.903 3.840 1.00 0.00 N ATOM 546 CA CYS A 39 2.655 1.630 3.601 1.00 0.00 C ATOM 547 C CYS A 39 3.487 1.214 4.815 1.00 0.00 C ATOM 548 O CYS A 39 4.523 1.816 5.099 1.00 0.00 O ATOM 549 CB CYS A 39 3.552 1.730 2.365 1.00 0.00 C ATOM 550 SG CYS A 39 4.449 0.195 1.967 1.00 0.00 S ATOM 0 H CYS A 39 2.183 3.622 3.145 1.00 0.00 H new ATOM 0 HA CYS A 39 1.892 0.871 3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.941 2.013 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.275 2.531 2.519 1.00 0.00 H new ATOM 555 N PRO A 40 3.046 0.176 5.550 1.00 0.00 N ATOM 556 CA PRO A 40 3.762 -0.309 6.735 1.00 0.00 C ATOM 557 C PRO A 40 5.226 -0.616 6.442 1.00 0.00 C ATOM 558 O PRO A 40 5.680 -0.497 5.304 1.00 0.00 O ATOM 559 CB PRO A 40 3.012 -1.590 7.109 1.00 0.00 C ATOM 560 CG PRO A 40 1.645 -1.406 6.547 1.00 0.00 C ATOM 561 CD PRO A 40 1.821 -0.604 5.288 1.00 0.00 C ATOM 0 HA PRO A 40 3.780 0.436 7.531 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.498 -2.470 6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.980 -1.729 8.190 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.177 -2.367 6.335 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.999 -0.886 7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.932 -1.246 4.414 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.964 0.043 5.101 1.00 0.00 H new ATOM 569 N SER A 41 5.961 -1.013 7.476 1.00 0.00 N ATOM 570 CA SER A 41 7.375 -1.339 7.331 1.00 0.00 C ATOM 571 C SER A 41 7.683 -2.705 7.935 1.00 0.00 C ATOM 572 O SER A 41 8.700 -2.885 8.604 1.00 0.00 O ATOM 573 CB SER A 41 8.238 -0.265 7.997 1.00 0.00 C ATOM 574 OG SER A 41 8.517 0.795 7.100 1.00 0.00 O ATOM 0 H SER A 41 5.600 -1.117 8.424 1.00 0.00 H new ATOM 0 HA SER A 41 7.608 -1.373 6.267 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.725 0.124 8.876 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.172 -0.708 8.343 1.00 0.00 H new ATOM 0 HG SER A 41 9.068 1.468 7.551 1.00 0.00 H new ATOM 580 N TYR A 42 6.796 -3.666 7.694 1.00 0.00 N ATOM 581 CA TYR A 42 6.972 -5.017 8.214 1.00 0.00 C ATOM 582 C TYR A 42 7.196 -6.013 7.079 1.00 0.00 C ATOM 583 O TYR A 42 6.246 -6.599 6.560 1.00 0.00 O ATOM 584 CB TYR A 42 5.750 -5.432 9.037 1.00 0.00 C ATOM 585 CG TYR A 42 5.271 -4.363 9.993 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.056 -3.720 9.794 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.034 -3.997 11.095 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.615 -2.743 10.666 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.600 -3.021 11.971 1.00 0.00 C ATOM 590 CZ TYR A 42 4.390 -2.397 11.752 1.00 0.00 C ATOM 591 OH TYR A 42 3.954 -1.424 12.622 1.00 0.00 O ATOM 0 H TYR A 42 5.949 -3.534 7.142 1.00 0.00 H new ATOM 0 HA TYR A 42 7.853 -5.020 8.856 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.937 -5.692 8.359 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.992 -6.331 9.603 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.446 -3.988 8.944 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.982 -4.484 11.270 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.668 -2.253 10.497 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.205 -2.748 12.823 1.00 0.00 H new ATOM 0 HH TYR A 42 4.616 -1.301 13.334 1.00 0.00 H new ATOM 601 N PRO A 43 8.462 -6.218 6.676 1.00 0.00 N ATOM 602 CA PRO A 43 8.806 -7.149 5.596 1.00 0.00 C ATOM 603 C PRO A 43 8.197 -8.531 5.806 1.00 0.00 C ATOM 604 O PRO A 43 7.753 -8.864 6.905 1.00 0.00 O ATOM 605 CB PRO A 43 10.333 -7.222 5.662 1.00 0.00 C ATOM 606 CG PRO A 43 10.748 -5.930 6.275 1.00 0.00 C ATOM 607 CD PRO A 43 9.656 -5.560 7.240 1.00 0.00 C ATOM 0 HA PRO A 43 8.423 -6.813 4.632 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.663 -8.069 6.263 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.767 -7.347 4.670 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.704 -6.031 6.788 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.874 -5.160 5.514 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.873 -5.916 8.247 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.526 -4.480 7.305 1.00 0.00 H new ATOM 615 N GLY A 44 8.178 -9.331 4.745 1.00 0.00 N ATOM 616 CA GLY A 44 7.621 -10.668 4.834 1.00 0.00 C ATOM 617 C GLY A 44 8.512 -11.712 4.190 1.00 0.00 C ATOM 618 O GLY A 44 9.306 -12.345 4.917 1.00 0.00 O ATOM 619 OXT GLY A 44 8.414 -11.897 2.958 1.00 0.00 O ATOM 0 H GLY A 44 8.538 -9.077 3.825 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.465 -10.924 5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.643 -10.683 4.353 1.00 0.00 H new