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 -160:sc= -0.915 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= -0.0296 (180deg=-0.1) USER MOD Single : A 16 LYS NZ :NH3+ 140:sc= 0.27 (180deg=-0.335) USER MOD Single : A 20 THR OG1 : rot -160:sc= -0.97 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0438 USER MOD Single : A 28 SER OG : rot 86:sc= -0.117 USER MOD Single : A 29 SER OG : rot 30:sc= 0.862 USER MOD Single : A 30 HIS : no HD1:sc= -3.62 K(o=-3.6,f=-4.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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 12.433 7.743 -5.309 1.00 0.00 N ATOM 43 CA CYS A 4 11.415 7.075 -6.111 1.00 0.00 C ATOM 44 C CYS A 4 10.384 6.389 -5.221 1.00 0.00 C ATOM 45 O CYS A 4 10.665 6.059 -4.069 1.00 0.00 O ATOM 46 CB CYS A 4 12.062 6.051 -7.045 1.00 0.00 C ATOM 47 SG CYS A 4 10.888 5.219 -8.163 1.00 0.00 S ATOM 0 HA CYS A 4 10.906 7.831 -6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.824 6.551 -7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.571 5.298 -6.444 1.00 0.00 H new ATOM 52 N THR A 5 9.189 6.177 -5.763 1.00 0.00 N ATOM 53 CA THR A 5 8.116 5.529 -5.018 1.00 0.00 C ATOM 54 C THR A 5 8.356 4.026 -4.914 1.00 0.00 C ATOM 55 O THR A 5 8.014 3.269 -5.822 1.00 0.00 O ATOM 56 CB THR A 5 6.768 5.797 -5.688 1.00 0.00 C ATOM 57 OG1 THR A 5 6.925 5.948 -7.088 1.00 0.00 O ATOM 58 CG2 THR A 5 6.077 7.039 -5.168 1.00 0.00 C ATOM 0 H THR A 5 8.940 6.444 -6.715 1.00 0.00 H new ATOM 0 HA THR A 5 8.103 5.947 -4.011 1.00 0.00 H new ATOM 0 HB THR A 5 6.151 4.931 -5.450 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.148 6.420 -7.455 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.127 7.170 -5.685 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.896 6.934 -4.098 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.710 7.909 -5.345 1.00 0.00 H new ATOM 66 N THR A 6 8.945 3.602 -3.801 1.00 0.00 N ATOM 67 CA THR A 6 9.230 2.189 -3.578 1.00 0.00 C ATOM 68 C THR A 6 8.818 1.767 -2.171 1.00 0.00 C ATOM 69 O THR A 6 8.864 2.564 -1.234 1.00 0.00 O ATOM 70 CB THR A 6 10.718 1.908 -3.792 1.00 0.00 C ATOM 71 OG1 THR A 6 11.501 3.019 -3.393 1.00 0.00 O ATOM 72 CG2 THR A 6 11.067 1.594 -5.231 1.00 0.00 C ATOM 0 H THR A 6 9.234 4.216 -3.040 1.00 0.00 H new ATOM 0 HA THR A 6 8.651 1.609 -4.296 1.00 0.00 H new ATOM 0 HB THR A 6 10.937 1.031 -3.182 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.450 2.819 -3.536 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.137 1.405 -5.313 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.517 0.711 -5.554 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.799 2.440 -5.863 1.00 0.00 H new ATOM 80 N GLY A 7 8.416 0.508 -2.031 1.00 0.00 N ATOM 81 CA GLY A 7 8.002 0.001 -0.736 1.00 0.00 C ATOM 82 C GLY A 7 6.940 -1.077 -0.846 1.00 0.00 C ATOM 83 O GLY A 7 6.868 -1.777 -1.856 1.00 0.00 O ATOM 0 H GLY A 7 8.370 -0.170 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.870 -0.400 -0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.618 0.824 -0.133 1.00 0.00 H new ATOM 87 N PRO A 8 6.095 -1.236 0.187 1.00 0.00 N ATOM 88 CA PRO A 8 5.032 -2.246 0.189 1.00 0.00 C ATOM 89 C PRO A 8 3.898 -1.897 -0.769 1.00 0.00 C ATOM 90 O PRO A 8 3.287 -2.781 -1.371 1.00 0.00 O ATOM 91 CB PRO A 8 4.534 -2.233 1.635 1.00 0.00 C ATOM 92 CG PRO A 8 4.842 -0.861 2.126 1.00 0.00 C ATOM 93 CD PRO A 8 6.110 -0.445 1.432 1.00 0.00 C ATOM 0 HA PRO A 8 5.394 -3.219 -0.143 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.466 -2.443 1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.038 -2.991 2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.028 -0.173 1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.970 -0.854 3.208 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.123 0.626 1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.990 -0.665 2.037 1.00 0.00 H new ATOM 101 N CYS A 9 3.620 -0.605 -0.905 1.00 0.00 N ATOM 102 CA CYS A 9 2.558 -0.141 -1.790 1.00 0.00 C ATOM 103 C CYS A 9 3.125 0.316 -3.131 1.00 0.00 C ATOM 104 O CYS A 9 2.575 1.208 -3.777 1.00 0.00 O ATOM 105 CB CYS A 9 1.783 1.004 -1.134 1.00 0.00 C ATOM 106 SG CYS A 9 0.064 1.168 -1.718 1.00 0.00 S ATOM 0 H CYS A 9 4.115 0.139 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 9 1.880 -0.975 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.776 0.852 -0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.310 1.940 -1.321 1.00 0.00 H new ATOM 111 N CYS A 10 4.227 -0.301 -3.543 1.00 0.00 N ATOM 112 CA CYS A 10 4.867 0.042 -4.808 1.00 0.00 C ATOM 113 C CYS A 10 5.237 -1.216 -5.589 1.00 0.00 C ATOM 114 O CYS A 10 5.866 -2.128 -5.054 1.00 0.00 O ATOM 115 CB CYS A 10 6.118 0.886 -4.558 1.00 0.00 C ATOM 116 SG CYS A 10 5.795 2.455 -3.690 1.00 0.00 S ATOM 0 H CYS A 10 4.696 -1.041 -3.020 1.00 0.00 H new ATOM 0 HA CYS A 10 4.158 0.621 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.828 0.300 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.594 1.103 -5.514 1.00 0.00 H new ATOM 121 N ARG A 11 4.840 -1.256 -6.857 1.00 0.00 N ATOM 122 CA ARG A 11 5.130 -2.402 -7.711 1.00 0.00 C ATOM 123 C ARG A 11 6.494 -2.253 -8.378 1.00 0.00 C ATOM 124 O ARG A 11 7.439 -2.969 -8.047 1.00 0.00 O ATOM 125 CB ARG A 11 4.043 -2.558 -8.777 1.00 0.00 C ATOM 126 CG ARG A 11 4.256 -3.752 -9.693 1.00 0.00 C ATOM 127 CD ARG A 11 2.934 -4.382 -10.102 1.00 0.00 C ATOM 128 NE ARG A 11 3.024 -5.838 -10.181 1.00 0.00 N ATOM 129 CZ ARG A 11 3.752 -6.488 -11.087 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.455 -5.816 -11.990 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.778 -7.814 -11.089 1.00 0.00 N ATOM 0 H ARG A 11 4.317 -0.509 -7.315 1.00 0.00 H new ATOM 0 HA ARG A 11 5.147 -3.294 -7.085 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.075 -2.656 -8.285 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.004 -1.651 -9.380 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.801 -3.437 -10.583 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.873 -4.495 -9.187 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.162 -4.105 -9.384 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.627 -3.985 -11.069 1.00 0.00 H new ATOM 0 HE ARG A 11 2.498 -6.389 -9.502 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.440 -4.796 -11.993 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.011 -6.319 -12.681 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.240 -8.336 -10.397 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.336 -8.312 -11.783 1.00 0.00 H new ATOM 145 N GLN A 12 6.589 -1.318 -9.318 1.00 0.00 N ATOM 146 CA GLN A 12 7.838 -1.075 -10.030 1.00 0.00 C ATOM 147 C GLN A 12 8.276 0.379 -9.880 1.00 0.00 C ATOM 148 O GLN A 12 8.213 1.160 -10.829 1.00 0.00 O ATOM 149 CB GLN A 12 7.680 -1.423 -11.512 1.00 0.00 C ATOM 150 CG GLN A 12 8.987 -1.795 -12.193 1.00 0.00 C ATOM 151 CD GLN A 12 8.779 -2.357 -13.585 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.990 -1.830 -14.369 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.489 -3.435 -13.900 1.00 0.00 N ATOM 0 H GLN A 12 5.816 -0.717 -9.604 1.00 0.00 H new ATOM 0 HA GLN A 12 8.606 -1.713 -9.594 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.980 -2.253 -11.609 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.239 -0.572 -12.031 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.625 -0.913 -12.253 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.514 -2.529 -11.584 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.132 -3.839 -13.219 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.391 -3.858 -14.823 1.00 0.00 H new ATOM 162 N CYS A 13 8.720 0.735 -8.679 1.00 0.00 N ATOM 163 CA CYS A 13 9.169 2.095 -8.402 1.00 0.00 C ATOM 164 C CYS A 13 8.044 3.098 -8.641 1.00 0.00 C ATOM 165 O CYS A 13 8.287 4.227 -9.067 1.00 0.00 O ATOM 166 CB CYS A 13 10.375 2.444 -9.277 1.00 0.00 C ATOM 167 SG CYS A 13 11.683 3.367 -8.406 1.00 0.00 S ATOM 0 H CYS A 13 8.779 0.101 -7.882 1.00 0.00 H new ATOM 0 HA CYS A 13 9.462 2.149 -7.354 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.799 1.523 -9.676 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.034 3.033 -10.128 1.00 0.00 H new ATOM 172 N LYS A 14 6.815 2.678 -8.363 1.00 0.00 N ATOM 173 CA LYS A 14 5.653 3.540 -8.547 1.00 0.00 C ATOM 174 C LYS A 14 4.683 3.405 -7.377 1.00 0.00 C ATOM 175 O LYS A 14 4.853 2.544 -6.514 1.00 0.00 O ATOM 176 CB LYS A 14 4.941 3.198 -9.857 1.00 0.00 C ATOM 177 CG LYS A 14 4.623 1.720 -10.009 1.00 0.00 C ATOM 178 CD LYS A 14 3.197 1.410 -9.585 1.00 0.00 C ATOM 179 CE LYS A 14 2.263 1.340 -10.783 1.00 0.00 C ATOM 180 NZ LYS A 14 2.297 2.592 -11.588 1.00 0.00 N ATOM 0 H LYS A 14 6.597 1.746 -8.010 1.00 0.00 H new ATOM 0 HA LYS A 14 6.001 4.572 -8.589 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.014 3.768 -9.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.565 3.515 -10.693 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.768 1.421 -11.047 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.318 1.134 -9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.174 0.462 -9.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.847 2.176 -8.893 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.543 0.496 -11.413 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.245 1.157 -10.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.541 2.566 -12.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.155 3.411 -10.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.219 2.675 -12.062 1.00 0.00 H new ATOM 194 N LEU A 15 3.667 4.261 -7.356 1.00 0.00 N ATOM 195 CA LEU A 15 2.670 4.237 -6.292 1.00 0.00 C ATOM 196 C LEU A 15 1.399 3.529 -6.753 1.00 0.00 C ATOM 197 O LEU A 15 0.826 3.873 -7.787 1.00 0.00 O ATOM 198 CB LEU A 15 2.339 5.661 -5.842 1.00 0.00 C ATOM 199 CG LEU A 15 1.981 5.806 -4.362 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.850 7.273 -3.986 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.694 5.057 -4.051 1.00 0.00 C ATOM 0 H LEU A 15 3.512 4.980 -8.063 1.00 0.00 H new ATOM 0 HA LEU A 15 3.087 3.685 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.194 6.302 -6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.505 6.030 -6.440 1.00 0.00 H new ATOM 0 HG LEU A 15 2.785 5.371 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.595 7.356 -2.930 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.796 7.782 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.065 7.734 -4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.453 5.170 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.118 5.464 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.823 4.000 -4.282 1.00 0.00 H new ATOM 213 N LYS A 16 0.966 2.539 -5.980 1.00 0.00 N ATOM 214 CA LYS A 16 -0.237 1.784 -6.309 1.00 0.00 C ATOM 215 C LYS A 16 -1.472 2.681 -6.271 1.00 0.00 C ATOM 216 O LYS A 16 -1.456 3.747 -5.655 1.00 0.00 O ATOM 217 CB LYS A 16 -0.412 0.614 -5.338 1.00 0.00 C ATOM 218 CG LYS A 16 0.254 -0.669 -5.806 1.00 0.00 C ATOM 219 CD LYS A 16 0.586 -1.583 -4.637 1.00 0.00 C ATOM 220 CE LYS A 16 1.413 -2.778 -5.082 1.00 0.00 C ATOM 221 NZ LYS A 16 2.438 -3.153 -4.068 1.00 0.00 N ATOM 0 H LYS A 16 1.430 2.241 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.125 1.394 -7.321 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.002 0.893 -4.368 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.476 0.429 -5.193 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.405 -1.190 -6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.166 -0.428 -6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.133 -1.022 -3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.337 -1.930 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.755 -3.627 -5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.905 -2.547 -6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.496 -4.189 -4.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.363 -2.772 -4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.171 -2.760 -3.143 1.00 0.00 H new ATOM 235 N PRO A 17 -2.564 2.259 -6.931 1.00 0.00 N ATOM 236 CA PRO A 17 -3.811 3.029 -6.970 1.00 0.00 C ATOM 237 C PRO A 17 -4.515 3.058 -5.618 1.00 0.00 C ATOM 238 O PRO A 17 -4.494 2.078 -4.874 1.00 0.00 O ATOM 239 CB PRO A 17 -4.661 2.282 -8.000 1.00 0.00 C ATOM 240 CG PRO A 17 -4.140 0.887 -7.980 1.00 0.00 C ATOM 241 CD PRO A 17 -2.668 0.998 -7.691 1.00 0.00 C ATOM 0 HA PRO A 17 -3.636 4.075 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.719 2.313 -7.738 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.564 2.727 -8.990 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.644 0.293 -7.217 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.314 0.392 -8.935 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.307 0.148 -7.111 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.080 1.032 -8.608 1.00 0.00 H new ATOM 249 N ALA A 18 -5.139 4.190 -5.306 1.00 0.00 N ATOM 250 CA ALA A 18 -5.851 4.347 -4.044 1.00 0.00 C ATOM 251 C ALA A 18 -6.959 3.309 -3.905 1.00 0.00 C ATOM 252 O ALA A 18 -7.996 3.400 -4.563 1.00 0.00 O ATOM 253 CB ALA A 18 -6.425 5.752 -3.934 1.00 0.00 C ATOM 0 H ALA A 18 -5.165 5.011 -5.910 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.140 4.191 -3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.954 5.856 -2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.615 6.480 -3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.117 5.928 -4.757 1.00 0.00 H new ATOM 259 N GLY A 19 -6.733 2.322 -3.045 1.00 0.00 N ATOM 260 CA GLY A 19 -7.720 1.279 -2.835 1.00 0.00 C ATOM 261 C GLY A 19 -7.096 -0.098 -2.729 1.00 0.00 C ATOM 262 O GLY A 19 -7.633 -0.981 -2.061 1.00 0.00 O ATOM 0 H GLY A 19 -5.883 2.226 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.280 1.491 -1.924 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.434 1.288 -3.658 1.00 0.00 H new ATOM 266 N THR A 20 -5.957 -0.281 -3.391 1.00 0.00 N ATOM 267 CA THR A 20 -5.258 -1.560 -3.369 1.00 0.00 C ATOM 268 C THR A 20 -4.593 -1.794 -2.016 1.00 0.00 C ATOM 269 O THR A 20 -4.109 -0.857 -1.381 1.00 0.00 O ATOM 270 CB THR A 20 -4.209 -1.611 -4.481 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.807 -1.379 -5.744 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.478 -2.933 -4.555 1.00 0.00 C ATOM 0 H THR A 20 -5.500 0.440 -3.949 1.00 0.00 H new ATOM 0 HA THR A 20 -5.992 -2.349 -3.534 1.00 0.00 H new ATOM 0 HB THR A 20 -3.489 -0.831 -4.235 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.220 -1.719 -6.451 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.749 -2.901 -5.365 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.965 -3.118 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.193 -3.734 -4.742 1.00 0.00 H new ATOM 280 N THR A 21 -4.573 -3.049 -1.581 1.00 0.00 N ATOM 281 CA THR A 21 -3.968 -3.406 -0.303 1.00 0.00 C ATOM 282 C THR A 21 -2.493 -3.018 -0.272 1.00 0.00 C ATOM 283 O THR A 21 -1.857 -2.873 -1.315 1.00 0.00 O ATOM 284 CB THR A 21 -4.117 -4.906 -0.046 1.00 0.00 C ATOM 285 OG1 THR A 21 -3.387 -5.654 -1.002 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.553 -5.381 -0.090 1.00 0.00 C ATOM 0 H THR A 21 -4.969 -3.836 -2.095 1.00 0.00 H new ATOM 0 HA THR A 21 -4.487 -2.856 0.482 1.00 0.00 H new ATOM 0 HB THR A 21 -3.729 -5.066 0.960 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.494 -6.611 -0.819 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.587 -6.454 0.100 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.132 -4.859 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.975 -5.173 -1.073 1.00 0.00 H new ATOM 294 N CYS A 22 -1.956 -2.849 0.932 1.00 0.00 N ATOM 295 CA CYS A 22 -0.556 -2.477 1.099 1.00 0.00 C ATOM 296 C CYS A 22 0.344 -3.710 1.087 1.00 0.00 C ATOM 297 O CYS A 22 1.516 -3.630 0.718 1.00 0.00 O ATOM 298 CB CYS A 22 -0.364 -1.700 2.403 1.00 0.00 C ATOM 299 SG CYS A 22 1.354 -1.177 2.712 1.00 0.00 S ATOM 0 H CYS A 22 -2.469 -2.964 1.806 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.275 -1.840 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.003 -0.817 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.699 -2.319 3.235 1.00 0.00 H new ATOM 304 N TRP A 23 -0.211 -4.850 1.488 1.00 0.00 N ATOM 305 CA TRP A 23 0.546 -6.097 1.518 1.00 0.00 C ATOM 306 C TRP A 23 -0.384 -7.302 1.389 1.00 0.00 C ATOM 307 O TRP A 23 -1.300 -7.481 2.191 1.00 0.00 O ATOM 308 CB TRP A 23 1.373 -6.189 2.808 1.00 0.00 C ATOM 309 CG TRP A 23 0.609 -6.705 3.993 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.837 -7.868 4.670 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.505 -6.076 4.639 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.066 -8.001 5.697 1.00 0.00 N ATOM 313 CE2 TRP A 23 -0.900 -6.914 5.698 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.206 -4.886 4.425 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.964 -6.600 6.540 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.261 -4.575 5.261 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.632 -5.429 6.307 1.00 0.00 C ATOM 0 H TRP A 23 -1.180 -4.936 1.796 1.00 0.00 H new ATOM 0 HA TRP A 23 1.227 -6.104 0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.230 -6.839 2.631 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.766 -5.201 3.046 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.614 -8.580 4.433 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.109 -8.782 6.352 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.928 -4.221 3.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.251 -7.257 7.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.809 -3.658 5.105 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.462 -5.158 6.942 1.00 0.00 H new ATOM 328 N ARG A 24 -0.141 -8.124 0.372 1.00 0.00 N ATOM 329 CA ARG A 24 -0.956 -9.310 0.137 1.00 0.00 C ATOM 330 C ARG A 24 -0.759 -10.337 1.247 1.00 0.00 C ATOM 331 O ARG A 24 0.333 -10.464 1.802 1.00 0.00 O ATOM 332 CB ARG A 24 -0.608 -9.933 -1.217 1.00 0.00 C ATOM 333 CG ARG A 24 -1.432 -9.383 -2.369 1.00 0.00 C ATOM 334 CD ARG A 24 -0.688 -8.287 -3.114 1.00 0.00 C ATOM 335 NE ARG A 24 0.083 -8.813 -4.238 1.00 0.00 N ATOM 336 CZ ARG A 24 -0.464 -9.380 -5.311 1.00 0.00 C ATOM 337 NH1 ARG A 24 -1.783 -9.496 -5.409 1.00 0.00 N ATOM 338 NH2 ARG A 24 0.309 -9.833 -6.288 1.00 0.00 N ATOM 0 H ARG A 24 0.613 -7.990 -0.302 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.002 -9.005 0.132 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.449 -9.765 -1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.754 -11.012 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.679 -10.190 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.375 -8.990 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.402 -7.548 -3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.019 -7.771 -2.426 1.00 0.00 H new ATOM 0 HE ARG A 24 1.100 -8.742 -4.198 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.382 -9.150 -4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.197 -9.931 -6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.323 -9.747 -6.218 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.110 -10.267 -7.110 1.00 0.00 H new ATOM 352 N THR A 25 -1.822 -11.067 1.566 1.00 0.00 N ATOM 353 CA THR A 25 -1.767 -12.083 2.611 1.00 0.00 C ATOM 354 C THR A 25 -2.900 -13.090 2.451 1.00 0.00 C ATOM 355 O THR A 25 -2.692 -14.299 2.556 1.00 0.00 O ATOM 356 CB THR A 25 -1.840 -11.431 3.992 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.900 -10.493 4.048 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.567 -10.710 4.381 1.00 0.00 C ATOM 0 H THR A 25 -2.733 -10.974 1.116 1.00 0.00 H new ATOM 0 HA THR A 25 -0.819 -12.612 2.517 1.00 0.00 H new ATOM 0 HB THR A 25 -2.002 -12.251 4.691 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.932 -10.088 4.940 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.686 -10.270 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.262 -11.418 4.395 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.359 -9.922 3.657 1.00 0.00 H new ATOM 366 N SER A 26 -4.099 -12.581 2.198 1.00 0.00 N ATOM 367 CA SER A 26 -5.271 -13.431 2.022 1.00 0.00 C ATOM 368 C SER A 26 -6.500 -12.599 1.670 1.00 0.00 C ATOM 369 O SER A 26 -7.317 -12.999 0.841 1.00 0.00 O ATOM 370 CB SER A 26 -5.536 -14.240 3.293 1.00 0.00 C ATOM 371 OG SER A 26 -6.217 -13.461 4.262 1.00 0.00 O ATOM 0 H SER A 26 -4.286 -11.582 2.110 1.00 0.00 H new ATOM 0 HA SER A 26 -5.071 -14.116 1.198 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.128 -15.122 3.049 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.591 -14.595 3.706 1.00 0.00 H new ATOM 0 HG SER A 26 -6.376 -14.002 5.064 1.00 0.00 H new ATOM 377 N VAL A 27 -6.622 -11.440 2.306 1.00 0.00 N ATOM 378 CA VAL A 27 -7.750 -10.549 2.062 1.00 0.00 C ATOM 379 C VAL A 27 -7.381 -9.099 2.355 1.00 0.00 C ATOM 380 O VAL A 27 -7.700 -8.197 1.580 1.00 0.00 O ATOM 381 CB VAL A 27 -8.973 -10.944 2.914 1.00 0.00 C ATOM 382 CG1 VAL A 27 -8.652 -10.840 4.397 1.00 0.00 C ATOM 383 CG2 VAL A 27 -10.176 -10.082 2.559 1.00 0.00 C ATOM 0 H VAL A 27 -5.953 -11.095 2.995 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.007 -10.646 1.007 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.222 -11.982 2.693 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.529 -11.123 4.980 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.825 -11.508 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.372 -9.814 4.638 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.028 -10.377 3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.940 -9.034 2.745 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.422 -10.217 1.506 1.00 0.00 H new ATOM 387 N SER A 28 -6.708 -8.884 3.478 1.00 0.00 N ATOM 388 CA SER A 28 -6.293 -7.545 3.878 1.00 0.00 C ATOM 389 C SER A 28 -7.502 -6.633 4.062 1.00 0.00 C ATOM 390 O SER A 28 -8.608 -6.958 3.630 1.00 0.00 O ATOM 391 CB SER A 28 -5.345 -6.949 2.836 1.00 0.00 C ATOM 392 OG SER A 28 -4.913 -5.655 3.220 1.00 0.00 O ATOM 0 H SER A 28 -6.437 -9.621 4.129 1.00 0.00 H new ATOM 0 HA SER A 28 -5.771 -7.624 4.831 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.481 -7.602 2.710 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.848 -6.896 1.870 1.00 0.00 H new ATOM 0 HG SER A 28 -4.131 -5.732 3.806 1.00 0.00 H new ATOM 398 N SER A 29 -7.284 -5.491 4.706 1.00 0.00 N ATOM 399 CA SER A 29 -8.357 -4.533 4.946 1.00 0.00 C ATOM 400 C SER A 29 -7.792 -3.159 5.295 1.00 0.00 C ATOM 401 O SER A 29 -8.330 -2.454 6.149 1.00 0.00 O ATOM 402 CB SER A 29 -9.265 -5.026 6.075 1.00 0.00 C ATOM 403 OG SER A 29 -10.292 -5.864 5.574 1.00 0.00 O ATOM 0 H SER A 29 -6.375 -5.207 5.071 1.00 0.00 H new ATOM 0 HA SER A 29 -8.942 -4.443 4.031 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.673 -5.571 6.810 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.706 -4.173 6.590 1.00 0.00 H new ATOM 0 HG SER A 29 -9.970 -6.337 4.778 1.00 0.00 H new ATOM 409 N HIS A 30 -6.706 -2.784 4.626 1.00 0.00 N ATOM 410 CA HIS A 30 -6.069 -1.494 4.865 1.00 0.00 C ATOM 411 C HIS A 30 -6.205 -0.587 3.646 1.00 0.00 C ATOM 412 O HIS A 30 -6.736 0.520 3.741 1.00 0.00 O ATOM 413 CB HIS A 30 -4.591 -1.687 5.208 1.00 0.00 C ATOM 414 CG HIS A 30 -4.365 -2.326 6.543 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.117 -2.456 7.114 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.238 -2.874 7.423 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.231 -3.056 8.286 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.507 -3.319 8.497 1.00 0.00 N ATOM 0 H HIS A 30 -6.249 -3.355 3.915 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.571 -1.019 5.708 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.125 -2.300 4.437 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.092 -0.718 5.189 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.309 -2.947 7.302 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.418 -3.291 8.957 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.888 -3.778 9.324 1.00 0.00 H new ATOM 427 N TYR A 31 -5.723 -1.064 2.503 1.00 0.00 N ATOM 428 CA TYR A 31 -5.790 -0.296 1.264 1.00 0.00 C ATOM 429 C TYR A 31 -4.987 0.995 1.380 1.00 0.00 C ATOM 430 O TYR A 31 -4.891 1.584 2.456 1.00 0.00 O ATOM 431 CB TYR A 31 -7.245 0.024 0.915 1.00 0.00 C ATOM 432 CG TYR A 31 -8.179 -1.157 1.064 1.00 0.00 C ATOM 433 CD1 TYR A 31 -7.966 -2.329 0.348 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.271 -1.099 1.919 1.00 0.00 C ATOM 435 CE1 TYR A 31 -8.817 -3.409 0.481 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.126 -2.176 2.058 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.895 -3.328 1.337 1.00 0.00 C ATOM 438 OH TYR A 31 -10.744 -4.402 1.473 1.00 0.00 O ATOM 0 H TYR A 31 -5.282 -1.979 2.409 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.358 -0.901 0.467 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.593 0.835 1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.292 0.386 -0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.122 -2.396 -0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.455 -0.198 2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.639 -4.313 -0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.971 -2.115 2.728 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.451 -4.181 2.115 1.00 0.00 H new ATOM 448 N CYS A 32 -4.412 1.430 0.263 1.00 0.00 N ATOM 449 CA CYS A 32 -3.617 2.652 0.239 1.00 0.00 C ATOM 450 C CYS A 32 -4.486 3.860 -0.100 1.00 0.00 C ATOM 451 O CYS A 32 -5.648 3.714 -0.478 1.00 0.00 O ATOM 452 CB CYS A 32 -2.480 2.526 -0.777 1.00 0.00 C ATOM 453 SG CYS A 32 -0.939 1.843 -0.087 1.00 0.00 S ATOM 0 H CYS A 32 -4.482 0.954 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.193 2.799 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.810 1.891 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.272 3.510 -1.198 1.00 0.00 H new ATOM 458 N THR A 33 -3.913 5.051 0.037 1.00 0.00 N ATOM 459 CA THR A 33 -4.635 6.284 -0.255 1.00 0.00 C ATOM 460 C THR A 33 -4.200 6.866 -1.596 1.00 0.00 C ATOM 461 O THR A 33 -4.989 7.503 -2.293 1.00 0.00 O ATOM 462 CB THR A 33 -4.407 7.309 0.857 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.046 7.699 0.907 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.788 6.798 2.230 1.00 0.00 C ATOM 0 H THR A 33 -2.951 5.189 0.348 1.00 0.00 H new ATOM 0 HA THR A 33 -5.698 6.048 -0.310 1.00 0.00 H new ATOM 0 HB THR A 33 -5.052 8.152 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.920 8.356 1.623 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.601 7.574 2.972 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.845 6.534 2.239 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.192 5.917 2.469 1.00 0.00 H new ATOM 472 N GLY A 34 -2.939 6.641 -1.950 1.00 0.00 N ATOM 473 CA GLY A 34 -2.420 7.150 -3.206 1.00 0.00 C ATOM 474 C GLY A 34 -1.570 8.392 -3.023 1.00 0.00 C ATOM 475 O GLY A 34 -1.474 9.225 -3.925 1.00 0.00 O ATOM 0 H GLY A 34 -2.268 6.116 -1.390 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.826 6.375 -3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.251 7.378 -3.873 1.00 0.00 H new ATOM 479 N ARG A 35 -0.952 8.517 -1.853 1.00 0.00 N ATOM 480 CA ARG A 35 -0.105 9.666 -1.555 1.00 0.00 C ATOM 481 C ARG A 35 1.360 9.254 -1.463 1.00 0.00 C ATOM 482 O ARG A 35 2.255 10.023 -1.814 1.00 0.00 O ATOM 483 CB ARG A 35 -0.545 10.323 -0.244 1.00 0.00 C ATOM 484 CG ARG A 35 -0.349 11.830 -0.224 1.00 0.00 C ATOM 485 CD ARG A 35 1.030 12.206 0.293 1.00 0.00 C ATOM 486 NE ARG A 35 1.285 13.640 0.180 1.00 0.00 N ATOM 487 CZ ARG A 35 0.810 14.547 1.031 1.00 0.00 C ATOM 488 NH1 ARG A 35 0.055 14.173 2.057 1.00 0.00 N ATOM 489 NH2 ARG A 35 1.090 15.831 0.855 1.00 0.00 N ATOM 0 H ARG A 35 -1.022 7.837 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.211 10.384 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.598 10.099 -0.070 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.015 9.881 0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.483 12.229 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.112 12.289 0.405 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.121 11.903 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.789 11.658 -0.266 1.00 0.00 H new ATOM 0 HE ARG A 35 1.861 13.965 -0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.164 13.187 2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.306 14.872 2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.669 16.123 0.068 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.726 16.526 1.507 1.00 0.00 H new ATOM 503 N SER A 36 1.599 8.035 -0.990 1.00 0.00 N ATOM 504 CA SER A 36 2.956 7.520 -0.852 1.00 0.00 C ATOM 505 C SER A 36 2.946 6.012 -0.625 1.00 0.00 C ATOM 506 O SER A 36 1.888 5.410 -0.439 1.00 0.00 O ATOM 507 CB SER A 36 3.674 8.217 0.305 1.00 0.00 C ATOM 508 OG SER A 36 5.058 8.357 0.037 1.00 0.00 O ATOM 0 H SER A 36 0.870 7.385 -0.696 1.00 0.00 H new ATOM 0 HA SER A 36 3.491 7.726 -1.779 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.232 9.199 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.534 7.644 1.222 1.00 0.00 H new ATOM 0 HG SER A 36 5.493 8.807 0.791 1.00 0.00 H new ATOM 514 N CYS A 37 4.129 5.409 -0.640 1.00 0.00 N ATOM 515 CA CYS A 37 4.257 3.971 -0.435 1.00 0.00 C ATOM 516 C CYS A 37 3.988 3.603 1.021 1.00 0.00 C ATOM 517 O CYS A 37 3.489 2.517 1.316 1.00 0.00 O ATOM 518 CB CYS A 37 5.653 3.498 -0.844 1.00 0.00 C ATOM 519 SG CYS A 37 5.667 1.910 -1.738 1.00 0.00 S ATOM 0 H CYS A 37 5.014 5.894 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 37 3.516 3.473 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.114 4.260 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.270 3.405 0.050 1.00 0.00 H new ATOM 524 N GLU A 38 4.323 4.516 1.928 1.00 0.00 N ATOM 525 CA GLU A 38 4.118 4.288 3.353 1.00 0.00 C ATOM 526 C GLU A 38 2.631 4.241 3.689 1.00 0.00 C ATOM 527 O GLU A 38 1.986 5.278 3.844 1.00 0.00 O ATOM 528 CB GLU A 38 4.802 5.386 4.170 1.00 0.00 C ATOM 529 CG GLU A 38 6.244 5.067 4.531 1.00 0.00 C ATOM 530 CD GLU A 38 6.893 6.160 5.357 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.670 7.350 5.048 1.00 0.00 O ATOM 532 OE2 GLU A 38 7.625 5.827 6.313 1.00 0.00 O ATOM 0 H GLU A 38 4.737 5.420 1.701 1.00 0.00 H new ATOM 0 HA GLU A 38 4.560 3.325 3.608 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.775 6.318 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.235 5.552 5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.277 4.129 5.086 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.819 4.917 3.617 1.00 0.00 H new ATOM 539 N CYS A 39 2.093 3.031 3.799 1.00 0.00 N ATOM 540 CA CYS A 39 0.681 2.848 4.116 1.00 0.00 C ATOM 541 C CYS A 39 0.434 3.005 5.614 1.00 0.00 C ATOM 542 O CYS A 39 1.306 2.703 6.430 1.00 0.00 O ATOM 543 CB CYS A 39 0.206 1.470 3.650 1.00 0.00 C ATOM 544 SG CYS A 39 1.198 0.085 4.295 1.00 0.00 S ATOM 0 H CYS A 39 2.613 2.163 3.673 1.00 0.00 H new ATOM 0 HA CYS A 39 0.114 3.617 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.831 1.333 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.225 1.440 2.561 1.00 0.00 H new ATOM 549 N PRO A 40 -0.763 3.480 5.998 1.00 0.00 N ATOM 550 CA PRO A 40 -1.121 3.676 7.406 1.00 0.00 C ATOM 551 C PRO A 40 -1.308 2.355 8.145 1.00 0.00 C ATOM 552 O PRO A 40 -1.209 1.281 7.551 1.00 0.00 O ATOM 553 CB PRO A 40 -2.444 4.441 7.335 1.00 0.00 C ATOM 554 CG PRO A 40 -3.027 4.065 6.017 1.00 0.00 C ATOM 555 CD PRO A 40 -1.860 3.864 5.090 1.00 0.00 C ATOM 0 HA PRO A 40 -0.340 4.201 7.955 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.107 4.164 8.155 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.284 5.517 7.405 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.622 3.155 6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.690 4.847 5.646 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.062 3.087 4.353 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.624 4.774 4.538 1.00 0.00 H new ATOM 563 N SER A 41 -1.579 2.442 9.443 1.00 0.00 N ATOM 564 CA SER A 41 -1.780 1.253 10.263 1.00 0.00 C ATOM 565 C SER A 41 -3.261 1.044 10.564 1.00 0.00 C ATOM 566 O SER A 41 -3.723 -0.089 10.700 1.00 0.00 O ATOM 567 CB SER A 41 -0.994 1.369 11.570 1.00 0.00 C ATOM 568 OG SER A 41 0.083 2.281 11.438 1.00 0.00 O ATOM 0 H SER A 41 -1.664 3.323 9.950 1.00 0.00 H new ATOM 0 HA SER A 41 -1.416 0.391 9.704 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.658 1.699 12.369 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.612 0.389 11.857 1.00 0.00 H new ATOM 0 HG SER A 41 0.569 2.339 12.287 1.00 0.00 H new ATOM 574 N TYR A 42 -4.000 2.144 10.667 1.00 0.00 N ATOM 575 CA TYR A 42 -5.429 2.083 10.952 1.00 0.00 C ATOM 576 C TYR A 42 -6.165 1.277 9.881 1.00 0.00 C ATOM 577 O TYR A 42 -6.300 1.727 8.743 1.00 0.00 O ATOM 578 CB TYR A 42 -6.013 3.494 11.032 1.00 0.00 C ATOM 579 CG TYR A 42 -7.130 3.631 12.042 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.912 4.244 13.270 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.404 3.148 11.767 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.930 4.370 14.195 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.427 3.272 12.687 1.00 0.00 C ATOM 584 CZ TYR A 42 -9.186 3.883 13.899 1.00 0.00 C ATOM 585 OH TYR A 42 -10.203 4.008 14.817 1.00 0.00 O ATOM 0 H TYR A 42 -3.632 3.089 10.557 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.562 1.585 11.912 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.217 4.194 11.286 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.387 3.780 10.049 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.930 4.628 13.505 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.597 2.668 10.819 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -7.743 4.848 15.146 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.412 2.892 12.458 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.023 3.614 14.452 1.00 0.00 H new