USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 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 Set 1.1: A 28 SER OG : rot -127:sc= 0.544 USER MOD Set 1.2: A 30 HIS :FLIP no HE2:sc= -0.382 F(o=-5.5,f=0.16) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00151 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) 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 102:sc= 1.19 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.086 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.347 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -130:sc= 0.135 USER MOD Single : A 36 SER OG : rot 37:sc= 0.7 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 10.403 8.961 -2.584 1.00 0.00 N ATOM 43 CA CYS A 4 9.847 7.797 -3.264 1.00 0.00 C ATOM 44 C CYS A 4 9.660 6.637 -2.291 1.00 0.00 C ATOM 45 O CYS A 4 10.584 5.861 -2.050 1.00 0.00 O ATOM 46 CB CYS A 4 10.759 7.369 -4.415 1.00 0.00 C ATOM 47 SG CYS A 4 9.869 6.721 -5.867 1.00 0.00 S ATOM 0 HA CYS A 4 8.872 8.073 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.362 8.223 -4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.448 6.606 -4.054 1.00 0.00 H new ATOM 52 N THR A 5 8.458 6.526 -1.735 1.00 0.00 N ATOM 53 CA THR A 5 8.149 5.461 -0.788 1.00 0.00 C ATOM 54 C THR A 5 8.327 4.090 -1.434 1.00 0.00 C ATOM 55 O THR A 5 8.087 3.920 -2.629 1.00 0.00 O ATOM 56 CB THR A 5 6.719 5.611 -0.268 1.00 0.00 C ATOM 57 OG1 THR A 5 6.448 6.959 0.071 1.00 0.00 O ATOM 58 CG2 THR A 5 6.434 4.764 0.953 1.00 0.00 C ATOM 0 H THR A 5 7.682 7.161 -1.924 1.00 0.00 H new ATOM 0 HA THR A 5 8.842 5.541 0.049 1.00 0.00 H new ATOM 0 HB THR A 5 6.079 5.272 -1.082 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.528 7.035 0.400 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.402 4.918 1.270 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.586 3.712 0.710 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.108 5.051 1.760 1.00 0.00 H new ATOM 66 N THR A 6 8.748 3.115 -0.635 1.00 0.00 N ATOM 67 CA THR A 6 8.958 1.759 -1.128 1.00 0.00 C ATOM 68 C THR A 6 8.012 0.778 -0.442 1.00 0.00 C ATOM 69 O THR A 6 7.312 1.135 0.505 1.00 0.00 O ATOM 70 CB THR A 6 10.408 1.330 -0.901 1.00 0.00 C ATOM 71 OG1 THR A 6 10.927 1.921 0.277 1.00 0.00 O ATOM 72 CG2 THR A 6 11.328 1.701 -2.044 1.00 0.00 C ATOM 0 H THR A 6 8.950 3.239 0.357 1.00 0.00 H new ATOM 0 HA THR A 6 8.748 1.752 -2.197 1.00 0.00 H new ATOM 0 HB THR A 6 10.378 0.244 -0.818 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.855 1.633 0.406 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.341 1.368 -1.818 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.983 1.220 -2.959 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.323 2.783 -2.178 1.00 0.00 H new ATOM 80 N GLY A 7 7.998 -0.459 -0.926 1.00 0.00 N ATOM 81 CA GLY A 7 7.135 -1.472 -0.348 1.00 0.00 C ATOM 82 C GLY A 7 5.779 -1.536 -1.026 1.00 0.00 C ATOM 83 O GLY A 7 5.609 -1.011 -2.126 1.00 0.00 O ATOM 0 H GLY A 7 8.569 -0.778 -1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.621 -2.445 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.998 -1.265 0.713 1.00 0.00 H new ATOM 87 N PRO A 8 4.785 -2.179 -0.389 1.00 0.00 N ATOM 88 CA PRO A 8 3.436 -2.302 -0.950 1.00 0.00 C ATOM 89 C PRO A 8 2.858 -0.954 -1.369 1.00 0.00 C ATOM 90 O PRO A 8 3.396 0.097 -1.022 1.00 0.00 O ATOM 91 CB PRO A 8 2.623 -2.898 0.201 1.00 0.00 C ATOM 92 CG PRO A 8 3.622 -3.621 1.036 1.00 0.00 C ATOM 93 CD PRO A 8 4.899 -2.835 0.928 1.00 0.00 C ATOM 0 HA PRO A 8 3.426 -2.910 -1.855 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.118 -2.120 0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.852 -3.574 -0.168 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.290 -3.686 2.072 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.761 -4.642 0.681 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.992 -2.106 1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.775 -3.482 0.981 1.00 0.00 H new ATOM 101 N CYS A 9 1.760 -0.994 -2.116 1.00 0.00 N ATOM 102 CA CYS A 9 1.108 0.225 -2.582 1.00 0.00 C ATOM 103 C CYS A 9 2.054 1.051 -3.447 1.00 0.00 C ATOM 104 O CYS A 9 1.989 2.280 -3.456 1.00 0.00 O ATOM 105 CB CYS A 9 0.628 1.058 -1.392 1.00 0.00 C ATOM 106 SG CYS A 9 -0.738 0.299 -0.456 1.00 0.00 S ATOM 0 H CYS A 9 1.303 -1.857 -2.412 1.00 0.00 H new ATOM 0 HA CYS A 9 0.248 -0.061 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.468 1.226 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.308 2.036 -1.752 1.00 0.00 H new ATOM 111 N CYS A 10 2.933 0.368 -4.173 1.00 0.00 N ATOM 112 CA CYS A 10 3.893 1.039 -5.042 1.00 0.00 C ATOM 113 C CYS A 10 4.067 0.276 -6.352 1.00 0.00 C ATOM 114 O CYS A 10 3.498 -0.800 -6.535 1.00 0.00 O ATOM 115 CB CYS A 10 5.242 1.180 -4.332 1.00 0.00 C ATOM 116 SG CYS A 10 5.879 2.886 -4.278 1.00 0.00 S ATOM 0 H CYS A 10 3.000 -0.650 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 10 3.507 2.032 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.144 0.807 -3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.973 0.546 -4.834 1.00 0.00 H new ATOM 121 N ARG A 11 4.856 0.841 -7.259 1.00 0.00 N ATOM 122 CA ARG A 11 5.105 0.214 -8.552 1.00 0.00 C ATOM 123 C ARG A 11 6.240 0.917 -9.288 1.00 0.00 C ATOM 124 O ARG A 11 6.012 1.863 -10.042 1.00 0.00 O ATOM 125 CB ARG A 11 3.836 0.236 -9.406 1.00 0.00 C ATOM 126 CG ARG A 11 3.971 -0.525 -10.715 1.00 0.00 C ATOM 127 CD ARG A 11 3.476 -1.956 -10.581 1.00 0.00 C ATOM 128 NE ARG A 11 3.931 -2.798 -11.684 1.00 0.00 N ATOM 129 CZ ARG A 11 3.415 -3.992 -11.968 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.427 -4.487 -11.232 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.887 -4.693 -12.989 1.00 0.00 N ATOM 0 H ARG A 11 5.334 1.732 -7.123 1.00 0.00 H new ATOM 0 HA ARG A 11 5.397 -0.821 -8.375 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.014 -0.190 -8.831 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.572 1.271 -9.623 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.405 -0.014 -11.494 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.015 -0.528 -11.029 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.827 -2.374 -9.637 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.387 -1.961 -10.547 1.00 0.00 H new ATOM 0 HE ARG A 11 4.689 -2.451 -12.272 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.060 -3.952 -10.445 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.035 -5.402 -11.454 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.646 -4.318 -13.558 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.491 -5.608 -13.206 1.00 0.00 H new ATOM 145 N GLN A 12 7.464 0.449 -9.065 1.00 0.00 N ATOM 146 CA GLN A 12 8.635 1.034 -9.708 1.00 0.00 C ATOM 147 C GLN A 12 8.791 2.502 -9.323 1.00 0.00 C ATOM 148 O GLN A 12 8.762 3.387 -10.179 1.00 0.00 O ATOM 149 CB GLN A 12 8.529 0.898 -11.228 1.00 0.00 C ATOM 150 CG GLN A 12 9.876 0.829 -11.929 1.00 0.00 C ATOM 151 CD GLN A 12 9.896 -0.188 -13.054 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.159 -0.064 -14.032 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.743 -1.201 -12.919 1.00 0.00 N ATOM 0 H GLN A 12 7.671 -0.333 -8.444 1.00 0.00 H new ATOM 0 HA GLN A 12 9.517 0.493 -9.364 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.959 -0.000 -11.465 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.967 1.745 -11.622 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.124 1.812 -12.328 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.648 0.576 -11.202 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.335 -1.264 -12.091 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.802 -1.917 -13.643 1.00 0.00 H new ATOM 162 N CYS A 13 8.957 2.754 -8.028 1.00 0.00 N ATOM 163 CA CYS A 13 9.118 4.115 -7.529 1.00 0.00 C ATOM 164 C CYS A 13 7.899 4.966 -7.866 1.00 0.00 C ATOM 165 O CYS A 13 8.012 6.174 -8.077 1.00 0.00 O ATOM 166 CB CYS A 13 10.379 4.751 -8.118 1.00 0.00 C ATOM 167 SG CYS A 13 11.313 5.780 -6.940 1.00 0.00 S ATOM 0 H CYS A 13 8.983 2.034 -7.306 1.00 0.00 H new ATOM 0 HA CYS A 13 9.216 4.068 -6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.031 3.961 -8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.098 5.363 -8.975 1.00 0.00 H new ATOM 172 N LYS A 14 6.734 4.329 -7.916 1.00 0.00 N ATOM 173 CA LYS A 14 5.493 5.029 -8.228 1.00 0.00 C ATOM 174 C LYS A 14 4.319 4.422 -7.466 1.00 0.00 C ATOM 175 O LYS A 14 3.983 3.253 -7.652 1.00 0.00 O ATOM 176 CB LYS A 14 5.219 4.979 -9.733 1.00 0.00 C ATOM 177 CG LYS A 14 4.521 6.219 -10.266 1.00 0.00 C ATOM 178 CD LYS A 14 3.017 6.017 -10.355 1.00 0.00 C ATOM 179 CE LYS A 14 2.285 7.341 -10.500 1.00 0.00 C ATOM 180 NZ LYS A 14 2.465 7.930 -11.856 1.00 0.00 N ATOM 0 H LYS A 14 6.623 3.330 -7.745 1.00 0.00 H new ATOM 0 HA LYS A 14 5.605 6.069 -7.920 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.163 4.848 -10.262 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.607 4.105 -9.953 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.737 7.067 -9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.915 6.464 -11.252 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.785 5.376 -11.206 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.665 5.501 -9.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.223 7.191 -10.307 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.650 8.041 -9.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.950 8.832 -11.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.477 8.097 -12.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.094 7.273 -12.572 1.00 0.00 H new ATOM 194 N LEU A 15 3.700 5.225 -6.607 1.00 0.00 N ATOM 195 CA LEU A 15 2.563 4.767 -5.816 1.00 0.00 C ATOM 196 C LEU A 15 1.417 4.322 -6.718 1.00 0.00 C ATOM 197 O LEU A 15 1.265 4.815 -7.836 1.00 0.00 O ATOM 198 CB LEU A 15 2.088 5.878 -4.877 1.00 0.00 C ATOM 199 CG LEU A 15 1.771 7.210 -5.559 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.316 7.252 -5.999 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.081 8.371 -4.626 1.00 0.00 C ATOM 0 H LEU A 15 3.966 6.196 -6.441 1.00 0.00 H new ATOM 0 HA LEU A 15 2.886 3.912 -5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.196 5.534 -4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.855 6.047 -4.122 1.00 0.00 H new ATOM 0 HG LEU A 15 2.399 7.302 -6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.109 8.207 -6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.125 6.441 -6.702 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.331 7.138 -5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.850 9.311 -5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.478 8.283 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.138 8.352 -4.360 1.00 0.00 H new ATOM 213 N LYS A 16 0.611 3.387 -6.224 1.00 0.00 N ATOM 214 CA LYS A 16 -0.522 2.875 -6.985 1.00 0.00 C ATOM 215 C LYS A 16 -1.757 3.749 -6.778 1.00 0.00 C ATOM 216 O LYS A 16 -1.840 4.501 -5.806 1.00 0.00 O ATOM 217 CB LYS A 16 -0.829 1.434 -6.575 1.00 0.00 C ATOM 218 CG LYS A 16 0.373 0.507 -6.664 1.00 0.00 C ATOM 219 CD LYS A 16 0.389 -0.260 -7.976 1.00 0.00 C ATOM 220 CE LYS A 16 0.879 -1.686 -7.782 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.250 -2.650 -7.663 1.00 0.00 N ATOM 0 H LYS A 16 0.722 2.969 -5.300 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.257 2.896 -8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.207 1.429 -5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.625 1.046 -7.211 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.290 1.089 -6.570 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.354 -0.196 -5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.614 -0.274 -8.403 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.033 0.253 -8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.512 -1.970 -8.623 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.497 -1.739 -6.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.126 -3.611 -7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.840 -2.395 -6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.826 -2.619 -8.528 1.00 0.00 H new ATOM 235 N PRO A 17 -2.738 3.661 -7.693 1.00 0.00 N ATOM 236 CA PRO A 17 -3.973 4.448 -7.605 1.00 0.00 C ATOM 237 C PRO A 17 -4.654 4.307 -6.248 1.00 0.00 C ATOM 238 O PRO A 17 -4.644 3.234 -5.645 1.00 0.00 O ATOM 239 CB PRO A 17 -4.852 3.855 -8.709 1.00 0.00 C ATOM 240 CG PRO A 17 -3.891 3.277 -9.689 1.00 0.00 C ATOM 241 CD PRO A 17 -2.720 2.789 -8.883 1.00 0.00 C ATOM 0 HA PRO A 17 -3.785 5.516 -7.719 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.522 3.091 -8.314 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.477 4.619 -9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.348 2.460 -10.248 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.579 4.026 -10.417 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.828 1.738 -8.613 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.785 2.882 -9.435 1.00 0.00 H new ATOM 249 N ALA A 18 -5.245 5.399 -5.774 1.00 0.00 N ATOM 250 CA ALA A 18 -5.932 5.398 -4.488 1.00 0.00 C ATOM 251 C ALA A 18 -7.071 4.384 -4.474 1.00 0.00 C ATOM 252 O ALA A 18 -7.933 4.392 -5.353 1.00 0.00 O ATOM 253 CB ALA A 18 -6.458 6.789 -4.170 1.00 0.00 C ATOM 0 H ALA A 18 -5.262 6.295 -6.261 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.214 5.109 -3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.969 6.774 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.626 7.492 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.157 7.100 -4.946 1.00 0.00 H new ATOM 259 N GLY A 19 -7.067 3.511 -3.472 1.00 0.00 N ATOM 260 CA GLY A 19 -8.105 2.503 -3.363 1.00 0.00 C ATOM 261 C GLY A 19 -7.641 1.140 -3.837 1.00 0.00 C ATOM 262 O GLY A 19 -8.444 0.330 -4.301 1.00 0.00 O ATOM 0 H GLY A 19 -6.364 3.484 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.431 2.432 -2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.971 2.813 -3.948 1.00 0.00 H new ATOM 266 N THR A 20 -6.342 0.885 -3.721 1.00 0.00 N ATOM 267 CA THR A 20 -5.772 -0.389 -4.142 1.00 0.00 C ATOM 268 C THR A 20 -5.640 -1.343 -2.959 1.00 0.00 C ATOM 269 O THR A 20 -5.658 -0.921 -1.803 1.00 0.00 O ATOM 270 CB THR A 20 -4.404 -0.171 -4.791 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.498 0.756 -5.858 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.792 -1.442 -5.339 1.00 0.00 C ATOM 0 H THR A 20 -5.664 1.544 -3.339 1.00 0.00 H new ATOM 0 HA THR A 20 -6.446 -0.836 -4.873 1.00 0.00 H new ATOM 0 HB THR A 20 -3.763 0.207 -3.995 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.167 1.630 -5.562 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.823 -1.216 -5.785 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.660 -2.161 -4.530 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.451 -1.866 -6.097 1.00 0.00 H new ATOM 280 N THR A 21 -5.507 -2.632 -3.257 1.00 0.00 N ATOM 281 CA THR A 21 -5.372 -3.646 -2.218 1.00 0.00 C ATOM 282 C THR A 21 -3.913 -3.815 -1.809 1.00 0.00 C ATOM 283 O THR A 21 -3.012 -3.753 -2.645 1.00 0.00 O ATOM 284 CB THR A 21 -5.936 -4.982 -2.704 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.829 -5.089 -4.112 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.390 -5.187 -2.337 1.00 0.00 C ATOM 0 H THR A 21 -5.490 -2.998 -4.209 1.00 0.00 H new ATOM 0 HA THR A 21 -5.938 -3.316 -1.347 1.00 0.00 H new ATOM 0 HB THR A 21 -5.341 -5.746 -2.204 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.193 -5.951 -4.403 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.727 -6.154 -2.712 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.499 -5.160 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.993 -4.395 -2.782 1.00 0.00 H new ATOM 294 N CYS A 22 -3.686 -4.028 -0.516 1.00 0.00 N ATOM 295 CA CYS A 22 -2.336 -4.206 0.004 1.00 0.00 C ATOM 296 C CYS A 22 -2.049 -5.679 0.280 1.00 0.00 C ATOM 297 O CYS A 22 -2.041 -6.116 1.431 1.00 0.00 O ATOM 298 CB CYS A 22 -2.148 -3.388 1.283 1.00 0.00 C ATOM 299 SG CYS A 22 -0.415 -3.251 1.830 1.00 0.00 S ATOM 0 H CYS A 22 -4.420 -4.081 0.190 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.633 -3.853 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.548 -2.387 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.735 -3.842 2.081 1.00 0.00 H new ATOM 304 N TRP A 23 -1.815 -6.440 -0.784 1.00 0.00 N ATOM 305 CA TRP A 23 -1.528 -7.864 -0.657 1.00 0.00 C ATOM 306 C TRP A 23 -2.696 -8.599 -0.008 1.00 0.00 C ATOM 307 O TRP A 23 -2.671 -8.892 1.187 1.00 0.00 O ATOM 308 CB TRP A 23 -0.256 -8.078 0.165 1.00 0.00 C ATOM 309 CG TRP A 23 0.284 -9.472 0.072 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.322 -10.264 -1.039 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.863 -10.241 1.133 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.889 -11.478 -0.735 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.230 -11.488 0.593 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.107 -9.996 2.488 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.827 -12.485 1.360 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.700 -10.986 3.248 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.054 -12.218 2.682 1.00 0.00 C ATOM 0 H TRP A 23 -1.818 -6.094 -1.744 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.378 -8.269 -1.658 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.508 -7.377 -0.172 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.464 -7.845 1.209 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.041 -9.978 -2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.033 -12.246 -1.390 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.837 -9.050 2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.101 -13.435 0.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.894 -10.807 4.295 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.515 -12.972 3.302 1.00 0.00 H new ATOM 328 N ARG A 24 -3.719 -8.893 -0.804 1.00 0.00 N ATOM 329 CA ARG A 24 -4.898 -9.593 -0.307 1.00 0.00 C ATOM 330 C ARG A 24 -4.535 -10.993 0.176 1.00 0.00 C ATOM 331 O ARG A 24 -3.864 -11.750 -0.527 1.00 0.00 O ATOM 332 CB ARG A 24 -5.964 -9.679 -1.401 1.00 0.00 C ATOM 333 CG ARG A 24 -7.385 -9.566 -0.874 1.00 0.00 C ATOM 334 CD ARG A 24 -8.359 -10.371 -1.719 1.00 0.00 C ATOM 335 NE ARG A 24 -8.039 -11.796 -1.714 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.222 -12.593 -0.664 1.00 0.00 C ATOM 337 NH1 ARG A 24 -8.721 -12.109 0.466 1.00 0.00 N ATOM 338 NH2 ARG A 24 -7.904 -13.878 -0.744 1.00 0.00 N ATOM 0 H ARG A 24 -3.755 -8.657 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.297 -9.029 0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.791 -8.886 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.855 -10.626 -1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.420 -9.917 0.157 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.689 -8.519 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.372 -10.225 -1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.343 -9.999 -2.744 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.653 -12.204 -2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.967 -11.121 0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.859 -12.725 1.267 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.519 -14.255 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.044 -14.489 0.061 1.00 0.00 H new ATOM 352 N THR A 25 -4.982 -11.332 1.381 1.00 0.00 N ATOM 353 CA THR A 25 -4.704 -12.642 1.959 1.00 0.00 C ATOM 354 C THR A 25 -5.401 -12.800 3.307 1.00 0.00 C ATOM 355 O THR A 25 -6.077 -11.886 3.779 1.00 0.00 O ATOM 356 CB THR A 25 -3.197 -12.840 2.125 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.916 -14.118 2.668 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.552 -11.808 3.024 1.00 0.00 C ATOM 0 H THR A 25 -5.538 -10.718 1.976 1.00 0.00 H new ATOM 0 HA THR A 25 -5.090 -13.401 1.279 1.00 0.00 H new ATOM 0 HB THR A 25 -2.781 -12.736 1.123 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.947 -14.226 2.765 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.483 -12.007 3.098 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.708 -10.813 2.606 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.000 -11.859 4.016 1.00 0.00 H new ATOM 366 N SER A 26 -5.231 -13.966 3.922 1.00 0.00 N ATOM 367 CA SER A 26 -5.843 -14.243 5.216 1.00 0.00 C ATOM 368 C SER A 26 -4.842 -14.036 6.348 1.00 0.00 C ATOM 369 O SER A 26 -4.912 -14.702 7.381 1.00 0.00 O ATOM 370 CB SER A 26 -6.382 -15.675 5.252 1.00 0.00 C ATOM 371 OG SER A 26 -7.663 -15.753 4.652 1.00 0.00 O ATOM 0 H SER A 26 -4.675 -14.734 3.545 1.00 0.00 H new ATOM 0 HA SER A 26 -6.670 -13.546 5.355 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.692 -16.340 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.439 -16.020 6.285 1.00 0.00 H new ATOM 0 HG SER A 26 -7.984 -16.678 4.686 1.00 0.00 H new ATOM 377 N VAL A 27 -3.910 -13.110 6.146 1.00 0.00 N ATOM 378 CA VAL A 27 -2.895 -12.815 7.150 1.00 0.00 C ATOM 379 C VAL A 27 -3.091 -11.423 7.738 1.00 0.00 C ATOM 380 O VAL A 27 -2.812 -11.190 8.914 1.00 0.00 O ATOM 381 CB VAL A 27 -1.475 -12.915 6.560 1.00 0.00 C ATOM 382 CG1 VAL A 27 -0.430 -12.803 7.659 1.00 0.00 C ATOM 383 CG2 VAL A 27 -1.309 -14.213 5.785 1.00 0.00 C ATOM 0 H VAL A 27 -3.837 -12.551 5.296 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.006 -13.559 7.939 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.330 -12.085 5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.566 -12.876 7.223 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.535 -11.843 8.165 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.571 -13.610 8.379 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.300 -14.266 5.376 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.475 -15.059 6.452 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.033 -14.246 4.971 1.00 0.00 H new ATOM 387 N SER A 28 -3.573 -10.500 6.913 1.00 0.00 N ATOM 388 CA SER A 28 -3.808 -9.129 7.351 1.00 0.00 C ATOM 389 C SER A 28 -4.436 -8.301 6.236 1.00 0.00 C ATOM 390 O SER A 28 -3.738 -7.786 5.362 1.00 0.00 O ATOM 391 CB SER A 28 -2.496 -8.485 7.804 1.00 0.00 C ATOM 392 OG SER A 28 -2.719 -7.189 8.332 1.00 0.00 O ATOM 0 H SER A 28 -3.809 -10.677 5.936 1.00 0.00 H new ATOM 0 HA SER A 28 -4.501 -9.156 8.192 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.021 -9.112 8.559 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.807 -8.424 6.961 1.00 0.00 H new ATOM 0 HG SER A 28 -2.134 -6.546 7.880 1.00 0.00 H new ATOM 398 N SER A 29 -5.759 -8.177 6.271 1.00 0.00 N ATOM 399 CA SER A 29 -6.482 -7.410 5.262 1.00 0.00 C ATOM 400 C SER A 29 -6.234 -5.915 5.434 1.00 0.00 C ATOM 401 O SER A 29 -6.544 -5.340 6.477 1.00 0.00 O ATOM 402 CB SER A 29 -7.981 -7.704 5.347 1.00 0.00 C ATOM 403 OG SER A 29 -8.316 -8.867 4.609 1.00 0.00 O ATOM 0 H SER A 29 -6.352 -8.597 6.986 1.00 0.00 H new ATOM 0 HA SER A 29 -6.115 -7.710 4.280 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.270 -7.835 6.390 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.544 -6.852 4.965 1.00 0.00 H new ATOM 0 HG SER A 29 -9.279 -9.034 4.681 1.00 0.00 H new ATOM 409 N HIS A 30 -5.674 -5.292 4.403 1.00 0.00 N ATOM 410 CA HIS A 30 -5.384 -3.863 4.439 1.00 0.00 C ATOM 411 C HIS A 30 -5.688 -3.212 3.094 1.00 0.00 C ATOM 412 O HIS A 30 -6.146 -3.873 2.162 1.00 0.00 O ATOM 413 CB HIS A 30 -3.920 -3.627 4.814 1.00 0.00 C ATOM 414 CG HIS A 30 -3.617 -3.910 6.253 1.00 0.00 C ATOM 415 ND1 HIS A 30 -4.407 -3.855 7.352 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -2.372 -4.304 6.697 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -3.632 -4.212 8.427 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -2.409 -4.479 8.006 1.00 0.00 N flip ATOM 0 H HIS A 30 -5.412 -5.754 3.532 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.023 -3.407 5.195 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.287 -4.256 4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.659 -2.592 4.593 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.393 -3.597 7.376 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.503 -4.447 6.072 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.968 -4.266 9.452 1.00 0.00 H new ATOM 427 N TYR A 31 -5.430 -1.911 3.000 1.00 0.00 N ATOM 428 CA TYR A 31 -5.676 -1.170 1.768 1.00 0.00 C ATOM 429 C TYR A 31 -4.636 -0.071 1.578 1.00 0.00 C ATOM 430 O TYR A 31 -3.828 0.194 2.468 1.00 0.00 O ATOM 431 CB TYR A 31 -7.080 -0.563 1.785 1.00 0.00 C ATOM 432 CG TYR A 31 -8.170 -1.548 1.429 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.554 -1.741 0.107 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.816 -2.285 2.414 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.550 -2.640 -0.222 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.813 -3.186 2.092 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.177 -3.360 0.773 1.00 0.00 C ATOM 438 OH TYR A 31 -11.169 -4.256 0.449 1.00 0.00 O ATOM 0 H TYR A 31 -5.051 -1.349 3.762 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.599 -1.866 0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.279 -0.157 2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.114 0.272 1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.066 -1.179 -0.676 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.534 -2.151 3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.836 -2.778 -1.254 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.305 -3.751 2.870 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.506 -4.681 1.266 1.00 0.00 H new ATOM 448 N CYS A 32 -4.662 0.567 0.412 1.00 0.00 N ATOM 449 CA CYS A 32 -3.722 1.638 0.105 1.00 0.00 C ATOM 450 C CYS A 32 -4.321 3.000 0.439 1.00 0.00 C ATOM 451 O CYS A 32 -5.535 3.133 0.600 1.00 0.00 O ATOM 452 CB CYS A 32 -3.326 1.590 -1.371 1.00 0.00 C ATOM 453 SG CYS A 32 -2.249 0.187 -1.807 1.00 0.00 S ATOM 0 H CYS A 32 -5.324 0.360 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.832 1.493 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.230 1.542 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.818 2.519 -1.630 1.00 0.00 H new ATOM 458 N THR A 33 -3.463 4.010 0.542 1.00 0.00 N ATOM 459 CA THR A 33 -3.908 5.362 0.857 1.00 0.00 C ATOM 460 C THR A 33 -4.287 6.120 -0.412 1.00 0.00 C ATOM 461 O THR A 33 -5.459 6.417 -0.643 1.00 0.00 O ATOM 462 CB THR A 33 -2.812 6.120 1.608 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.559 5.955 0.969 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.656 5.675 3.047 1.00 0.00 C ATOM 0 H THR A 33 -2.456 3.917 0.412 1.00 0.00 H new ATOM 0 HA THR A 33 -4.791 5.288 1.492 1.00 0.00 H new ATOM 0 HB THR A 33 -3.125 7.164 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.888 5.686 1.630 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.863 6.252 3.522 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.592 5.837 3.581 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.401 4.616 3.075 1.00 0.00 H new ATOM 472 N GLY A 34 -3.287 6.428 -1.232 1.00 0.00 N ATOM 473 CA GLY A 34 -3.536 7.148 -2.467 1.00 0.00 C ATOM 474 C GLY A 34 -2.339 7.962 -2.915 1.00 0.00 C ATOM 475 O GLY A 34 -2.151 8.198 -4.109 1.00 0.00 O ATOM 0 H GLY A 34 -2.309 6.192 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.803 6.438 -3.250 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.392 7.810 -2.332 1.00 0.00 H new ATOM 479 N ARG A 35 -1.526 8.394 -1.956 1.00 0.00 N ATOM 480 CA ARG A 35 -0.341 9.188 -2.258 1.00 0.00 C ATOM 481 C ARG A 35 0.865 8.686 -1.470 1.00 0.00 C ATOM 482 O ARG A 35 1.705 9.473 -1.033 1.00 0.00 O ATOM 483 CB ARG A 35 -0.594 10.663 -1.942 1.00 0.00 C ATOM 484 CG ARG A 35 -1.872 11.207 -2.560 1.00 0.00 C ATOM 485 CD ARG A 35 -2.228 12.571 -1.992 1.00 0.00 C ATOM 486 NE ARG A 35 -3.585 12.977 -2.353 1.00 0.00 N ATOM 487 CZ ARG A 35 -4.682 12.486 -1.783 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.589 11.571 -0.825 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.877 12.910 -2.171 1.00 0.00 N ATOM 0 H ARG A 35 -1.667 8.207 -0.963 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.126 9.084 -3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.640 10.792 -0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.251 11.252 -2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.752 11.282 -3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.691 10.511 -2.378 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.133 12.548 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.518 13.313 -2.358 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.697 13.678 -3.085 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.673 11.241 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.434 11.198 -0.392 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.955 13.612 -2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.718 12.534 -1.734 1.00 0.00 H new ATOM 503 N SER A 36 0.944 7.372 -1.292 1.00 0.00 N ATOM 504 CA SER A 36 2.047 6.765 -0.556 1.00 0.00 C ATOM 505 C SER A 36 2.154 5.275 -0.866 1.00 0.00 C ATOM 506 O SER A 36 1.291 4.707 -1.535 1.00 0.00 O ATOM 507 CB SER A 36 1.860 6.973 0.948 1.00 0.00 C ATOM 508 OG SER A 36 2.472 8.176 1.377 1.00 0.00 O ATOM 0 H SER A 36 0.257 6.707 -1.647 1.00 0.00 H new ATOM 0 HA SER A 36 2.971 7.250 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.796 6.998 1.185 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.288 6.130 1.491 1.00 0.00 H new ATOM 0 HG SER A 36 2.360 8.864 0.688 1.00 0.00 H new ATOM 514 N CYS A 37 3.218 4.649 -0.375 1.00 0.00 N ATOM 515 CA CYS A 37 3.438 3.225 -0.599 1.00 0.00 C ATOM 516 C CYS A 37 3.643 2.492 0.723 1.00 0.00 C ATOM 517 O CYS A 37 4.371 1.501 0.789 1.00 0.00 O ATOM 518 CB CYS A 37 4.651 3.011 -1.507 1.00 0.00 C ATOM 519 SG CYS A 37 4.538 3.867 -3.111 1.00 0.00 S ATOM 0 H CYS A 37 3.942 5.105 0.181 1.00 0.00 H new ATOM 0 HA CYS A 37 2.552 2.818 -1.086 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.546 3.353 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.774 1.943 -1.685 1.00 0.00 H new ATOM 524 N GLU A 38 2.995 2.985 1.774 1.00 0.00 N ATOM 525 CA GLU A 38 3.106 2.376 3.094 1.00 0.00 C ATOM 526 C GLU A 38 1.832 1.619 3.453 1.00 0.00 C ATOM 527 O GLU A 38 0.729 2.038 3.102 1.00 0.00 O ATOM 528 CB GLU A 38 3.392 3.447 4.150 1.00 0.00 C ATOM 529 CG GLU A 38 4.656 4.245 3.880 1.00 0.00 C ATOM 530 CD GLU A 38 5.860 3.699 4.621 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.504 4.473 5.360 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.159 2.496 4.464 1.00 0.00 O ATOM 0 H GLU A 38 2.388 3.804 1.737 1.00 0.00 H new ATOM 0 HA GLU A 38 3.934 1.667 3.071 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.545 4.131 4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.475 2.970 5.126 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.861 4.242 2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.495 5.283 4.171 1.00 0.00 H new ATOM 539 N CYS A 39 1.992 0.502 4.155 1.00 0.00 N ATOM 540 CA CYS A 39 0.854 -0.315 4.562 1.00 0.00 C ATOM 541 C CYS A 39 0.708 -0.327 6.082 1.00 0.00 C ATOM 542 O CYS A 39 1.222 -1.220 6.756 1.00 0.00 O ATOM 543 CB CYS A 39 1.014 -1.745 4.043 1.00 0.00 C ATOM 544 SG CYS A 39 -0.563 -2.611 3.750 1.00 0.00 S ATOM 0 H CYS A 39 2.898 0.142 4.454 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.047 0.122 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.581 -1.721 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.602 -2.317 4.761 1.00 0.00 H new ATOM 549 N PRO A 40 0.001 0.669 6.643 1.00 0.00 N ATOM 550 CA PRO A 40 -0.211 0.769 8.091 1.00 0.00 C ATOM 551 C PRO A 40 -0.764 -0.522 8.686 1.00 0.00 C ATOM 552 O PRO A 40 -1.029 -1.485 7.966 1.00 0.00 O ATOM 553 CB PRO A 40 -1.233 1.900 8.225 1.00 0.00 C ATOM 554 CG PRO A 40 -1.042 2.730 7.003 1.00 0.00 C ATOM 555 CD PRO A 40 -0.646 1.775 5.911 1.00 0.00 C ATOM 0 HA PRO A 40 0.720 0.953 8.627 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.249 1.510 8.284 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.062 2.483 9.130 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.959 3.260 6.744 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.271 3.484 7.160 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.511 1.430 5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.036 2.239 5.199 1.00 0.00 H new ATOM 563 N SER A 41 -0.935 -0.535 10.003 1.00 0.00 N ATOM 564 CA SER A 41 -1.456 -1.708 10.695 1.00 0.00 C ATOM 565 C SER A 41 -2.902 -1.486 11.128 1.00 0.00 C ATOM 566 O SER A 41 -3.343 -2.014 12.149 1.00 0.00 O ATOM 567 CB SER A 41 -0.591 -2.033 11.914 1.00 0.00 C ATOM 568 OG SER A 41 -0.643 -3.415 12.222 1.00 0.00 O ATOM 0 H SER A 41 -0.720 0.254 10.613 1.00 0.00 H new ATOM 0 HA SER A 41 -1.427 -2.550 10.003 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.441 -1.739 11.721 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.933 -1.453 12.771 1.00 0.00 H new ATOM 0 HG SER A 41 -0.081 -3.597 13.004 1.00 0.00 H new ATOM 574 N TYR A 42 -3.635 -0.703 10.343 1.00 0.00 N ATOM 575 CA TYR A 42 -5.032 -0.412 10.645 1.00 0.00 C ATOM 576 C TYR A 42 -5.959 -1.400 9.941 1.00 0.00 C ATOM 577 O TYR A 42 -5.634 -1.913 8.870 1.00 0.00 O ATOM 578 CB TYR A 42 -5.379 1.018 10.227 1.00 0.00 C ATOM 579 CG TYR A 42 -4.578 2.074 10.955 1.00 0.00 C ATOM 580 CD1 TYR A 42 -4.665 2.210 12.334 1.00 0.00 C ATOM 581 CD2 TYR A 42 -3.735 2.934 10.262 1.00 0.00 C ATOM 582 CE1 TYR A 42 -3.935 3.174 13.003 1.00 0.00 C ATOM 583 CE2 TYR A 42 -3.001 3.900 10.924 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.105 4.016 12.294 1.00 0.00 C ATOM 585 OH TYR A 42 -2.376 4.977 12.956 1.00 0.00 O ATOM 0 H TYR A 42 -3.285 -0.259 9.494 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.173 -0.513 11.721 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.214 1.124 9.155 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.440 1.192 10.405 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.314 1.552 12.893 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.652 2.846 9.189 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.014 3.267 14.076 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.349 4.560 10.371 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.842 5.485 12.310 1.00 0.00 H new