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 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.0887 X(o=0.089,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 74:sc= 0.0708 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00909 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= -0.0141 (180deg=-0.17) USER MOD Single : A 25 THR OG1 : rot -150:sc= 0.0338 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0745 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 97:sc= 0.692 USER MOD Single : A 30 HIS : no HD1:sc= -1.99 K(o=-2,f=-2.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -44:sc= 1.02 USER MOD Single : A 36 SER OG : rot 57:sc= 1.27 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 10.862 7.431 0.820 1.00 0.00 N ATOM 43 CA CYS A 4 9.815 7.541 -0.189 1.00 0.00 C ATOM 44 C CYS A 4 9.404 6.165 -0.698 1.00 0.00 C ATOM 45 O CYS A 4 8.217 5.876 -0.849 1.00 0.00 O ATOM 46 CB CYS A 4 10.291 8.410 -1.355 1.00 0.00 C ATOM 47 SG CYS A 4 9.845 10.170 -1.201 1.00 0.00 S ATOM 0 HA CYS A 4 8.947 8.011 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.375 8.327 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.870 8.019 -2.281 1.00 0.00 H new ATOM 52 N THR A 5 10.394 5.322 -0.961 1.00 0.00 N ATOM 53 CA THR A 5 10.140 3.973 -1.454 1.00 0.00 C ATOM 54 C THR A 5 9.371 4.009 -2.771 1.00 0.00 C ATOM 55 O THR A 5 8.772 5.025 -3.123 1.00 0.00 O ATOM 56 CB THR A 5 9.359 3.166 -0.416 1.00 0.00 C ATOM 57 OG1 THR A 5 10.010 3.205 0.842 1.00 0.00 O ATOM 58 CG2 THR A 5 9.183 1.712 -0.796 1.00 0.00 C ATOM 0 H THR A 5 11.381 5.548 -0.841 1.00 0.00 H new ATOM 0 HA THR A 5 11.102 3.491 -1.630 1.00 0.00 H new ATOM 0 HB THR A 5 8.375 3.633 -0.367 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.495 2.685 1.493 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.621 1.198 -0.017 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.640 1.645 -1.739 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.161 1.244 -0.907 1.00 0.00 H new ATOM 66 N THR A 6 9.392 2.894 -3.494 1.00 0.00 N ATOM 67 CA THR A 6 8.696 2.799 -4.772 1.00 0.00 C ATOM 68 C THR A 6 7.913 1.494 -4.869 1.00 0.00 C ATOM 69 O THR A 6 8.492 0.408 -4.838 1.00 0.00 O ATOM 70 CB THR A 6 9.692 2.897 -5.928 1.00 0.00 C ATOM 71 OG1 THR A 6 10.804 3.696 -5.565 1.00 0.00 O ATOM 72 CG2 THR A 6 9.093 3.488 -7.186 1.00 0.00 C ATOM 0 H THR A 6 9.883 2.044 -3.217 1.00 0.00 H new ATOM 0 HA THR A 6 7.993 3.629 -4.837 1.00 0.00 H new ATOM 0 HB THR A 6 9.994 1.871 -6.137 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.431 3.745 -6.317 1.00 0.00 H new ATOM 0 HG21 THR A 6 9.853 3.529 -7.966 1.00 0.00 H new ATOM 0 HG22 THR A 6 8.263 2.866 -7.520 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.731 4.495 -6.978 1.00 0.00 H new ATOM 80 N GLY A 7 6.594 1.607 -4.986 1.00 0.00 N ATOM 81 CA GLY A 7 5.754 0.428 -5.086 1.00 0.00 C ATOM 82 C GLY A 7 4.364 0.747 -5.606 1.00 0.00 C ATOM 83 O GLY A 7 4.113 1.860 -6.068 1.00 0.00 O ATOM 0 H GLY A 7 6.092 2.494 -5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.228 -0.297 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.673 -0.041 -4.105 1.00 0.00 H new ATOM 87 N PRO A 8 3.432 -0.219 -5.542 1.00 0.00 N ATOM 88 CA PRO A 8 2.057 -0.022 -6.015 1.00 0.00 C ATOM 89 C PRO A 8 1.269 0.932 -5.124 1.00 0.00 C ATOM 90 O PRO A 8 0.323 1.579 -5.575 1.00 0.00 O ATOM 91 CB PRO A 8 1.456 -1.428 -5.955 1.00 0.00 C ATOM 92 CG PRO A 8 2.252 -2.137 -4.916 1.00 0.00 C ATOM 93 CD PRO A 8 3.644 -1.577 -5.006 1.00 0.00 C ATOM 0 HA PRO A 8 2.028 0.427 -7.008 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.399 -1.396 -5.690 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.528 -1.930 -6.920 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.830 -1.976 -3.924 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.252 -3.213 -5.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.131 -1.553 -4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.276 -2.174 -5.663 1.00 0.00 H new ATOM 101 N CYS A 9 1.664 1.016 -3.857 1.00 0.00 N ATOM 102 CA CYS A 9 0.993 1.892 -2.904 1.00 0.00 C ATOM 103 C CYS A 9 1.732 3.220 -2.769 1.00 0.00 C ATOM 104 O CYS A 9 1.854 3.766 -1.673 1.00 0.00 O ATOM 105 CB CYS A 9 0.891 1.209 -1.538 1.00 0.00 C ATOM 106 SG CYS A 9 -0.701 1.471 -0.692 1.00 0.00 S ATOM 0 H CYS A 9 2.445 0.488 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.011 2.094 -3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.050 0.138 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.694 1.576 -0.899 1.00 0.00 H new ATOM 111 N CYS A 10 2.223 3.735 -3.892 1.00 0.00 N ATOM 112 CA CYS A 10 2.950 4.999 -3.899 1.00 0.00 C ATOM 113 C CYS A 10 2.834 5.686 -5.255 1.00 0.00 C ATOM 114 O CYS A 10 2.962 5.047 -6.299 1.00 0.00 O ATOM 115 CB CYS A 10 4.423 4.766 -3.558 1.00 0.00 C ATOM 116 SG CYS A 10 4.722 4.326 -1.815 1.00 0.00 S ATOM 0 H CYS A 10 2.131 3.296 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 10 2.507 5.648 -3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.811 3.970 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.987 5.668 -3.796 1.00 0.00 H new ATOM 121 N ARG A 11 2.591 6.993 -5.232 1.00 0.00 N ATOM 122 CA ARG A 11 2.459 7.768 -6.460 1.00 0.00 C ATOM 123 C ARG A 11 3.800 7.894 -7.173 1.00 0.00 C ATOM 124 O ARG A 11 3.856 8.026 -8.395 1.00 0.00 O ATOM 125 CB ARG A 11 1.898 9.158 -6.154 1.00 0.00 C ATOM 126 CG ARG A 11 2.648 9.886 -5.050 1.00 0.00 C ATOM 127 CD ARG A 11 2.677 11.387 -5.294 1.00 0.00 C ATOM 128 NE ARG A 11 2.784 12.142 -4.048 1.00 0.00 N ATOM 129 CZ ARG A 11 3.167 13.415 -3.983 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.479 14.078 -5.089 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.237 14.027 -2.809 1.00 0.00 N ATOM 0 H ARG A 11 2.482 7.537 -4.376 1.00 0.00 H new ATOM 0 HA ARG A 11 1.768 7.241 -7.118 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.928 9.761 -7.061 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.850 9.063 -5.869 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.174 9.681 -4.090 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.668 9.506 -4.989 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.519 11.633 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.772 11.686 -5.822 1.00 0.00 H new ATOM 0 HE ARG A 11 2.552 11.666 -3.177 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.426 13.612 -5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.772 15.053 -5.033 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.997 13.522 -1.956 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.531 15.003 -2.759 1.00 0.00 H new ATOM 145 N GLN A 12 4.877 7.851 -6.396 1.00 0.00 N ATOM 146 CA GLN A 12 6.231 7.960 -6.934 1.00 0.00 C ATOM 147 C GLN A 12 7.231 8.197 -5.808 1.00 0.00 C ATOM 148 O GLN A 12 8.396 7.814 -5.905 1.00 0.00 O ATOM 149 CB GLN A 12 6.326 9.099 -7.955 1.00 0.00 C ATOM 150 CG GLN A 12 5.642 10.381 -7.506 1.00 0.00 C ATOM 151 CD GLN A 12 5.050 11.162 -8.663 1.00 0.00 C ATOM 152 OE1 GLN A 12 5.695 12.048 -9.224 1.00 0.00 O ATOM 153 NE2 GLN A 12 3.815 10.836 -9.026 1.00 0.00 N ATOM 0 H GLN A 12 4.839 7.740 -5.383 1.00 0.00 H new ATOM 0 HA GLN A 12 6.469 7.022 -7.436 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.377 9.309 -8.155 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.882 8.771 -8.895 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.852 10.137 -6.795 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.362 11.008 -6.980 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.317 10.095 -8.533 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.364 11.327 -9.798 1.00 0.00 H new ATOM 162 N CYS A 13 6.763 8.834 -4.739 1.00 0.00 N ATOM 163 CA CYS A 13 7.613 9.126 -3.590 1.00 0.00 C ATOM 164 C CYS A 13 6.877 8.849 -2.283 1.00 0.00 C ATOM 165 O CYS A 13 7.421 8.222 -1.374 1.00 0.00 O ATOM 166 CB CYS A 13 8.075 10.584 -3.630 1.00 0.00 C ATOM 167 SG CYS A 13 9.808 10.829 -3.121 1.00 0.00 S ATOM 0 H CYS A 13 5.800 9.158 -4.645 1.00 0.00 H new ATOM 0 HA CYS A 13 8.485 8.474 -3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.947 10.967 -4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.430 11.176 -2.981 1.00 0.00 H new ATOM 172 N LYS A 14 5.638 9.322 -2.195 1.00 0.00 N ATOM 173 CA LYS A 14 4.828 9.126 -0.998 1.00 0.00 C ATOM 174 C LYS A 14 4.035 7.826 -1.084 1.00 0.00 C ATOM 175 O LYS A 14 4.034 7.154 -2.116 1.00 0.00 O ATOM 176 CB LYS A 14 3.875 10.307 -0.803 1.00 0.00 C ATOM 177 CG LYS A 14 3.725 10.735 0.647 1.00 0.00 C ATOM 178 CD LYS A 14 4.627 11.914 0.977 1.00 0.00 C ATOM 179 CE LYS A 14 5.163 11.826 2.396 1.00 0.00 C ATOM 180 NZ LYS A 14 6.474 11.123 2.453 1.00 0.00 N ATOM 0 H LYS A 14 5.173 9.844 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 14 5.499 9.064 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.235 11.154 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.894 10.041 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.687 11.004 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.966 9.897 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.459 11.944 0.274 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.072 12.844 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.272 12.830 2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.443 11.302 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.805 11.084 3.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.366 10.156 2.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.169 11.637 1.875 1.00 0.00 H new ATOM 194 N LEU A 15 3.358 7.481 0.006 1.00 0.00 N ATOM 195 CA LEU A 15 2.558 6.263 0.055 1.00 0.00 C ATOM 196 C LEU A 15 1.094 6.584 0.340 1.00 0.00 C ATOM 197 O LEU A 15 0.778 7.616 0.932 1.00 0.00 O ATOM 198 CB LEU A 15 3.100 5.299 1.118 1.00 0.00 C ATOM 199 CG LEU A 15 3.529 5.939 2.443 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.833 6.705 2.276 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.434 6.850 2.981 1.00 0.00 C ATOM 0 H LEU A 15 3.347 8.028 0.867 1.00 0.00 H new ATOM 0 HA LEU A 15 2.624 5.782 -0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.334 4.552 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.955 4.769 0.699 1.00 0.00 H new ATOM 0 HG LEU A 15 3.695 5.141 3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.118 7.151 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.616 6.022 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.700 7.491 1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.760 7.294 3.922 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.230 7.640 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.527 6.269 3.148 1.00 0.00 H new ATOM 213 N LYS A 16 0.205 5.694 -0.087 1.00 0.00 N ATOM 214 CA LYS A 16 -1.227 5.882 0.120 1.00 0.00 C ATOM 215 C LYS A 16 -1.552 6.012 1.607 1.00 0.00 C ATOM 216 O LYS A 16 -0.822 5.502 2.457 1.00 0.00 O ATOM 217 CB LYS A 16 -2.008 4.714 -0.484 1.00 0.00 C ATOM 218 CG LYS A 16 -1.708 4.477 -1.955 1.00 0.00 C ATOM 219 CD LYS A 16 -1.987 5.717 -2.787 1.00 0.00 C ATOM 220 CE LYS A 16 -2.279 5.362 -4.236 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.395 6.574 -5.093 1.00 0.00 N ATOM 0 H LYS A 16 0.450 4.835 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.522 6.805 -0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.779 3.807 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.075 4.901 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.664 4.186 -2.072 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.313 3.648 -2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.835 6.256 -2.365 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.129 6.388 -2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.485 4.721 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.205 4.790 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.594 6.288 -6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.169 7.174 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.503 7.107 -5.063 1.00 0.00 H new ATOM 235 N PRO A 17 -2.658 6.700 1.940 1.00 0.00 N ATOM 236 CA PRO A 17 -3.078 6.894 3.332 1.00 0.00 C ATOM 237 C PRO A 17 -3.420 5.580 4.022 1.00 0.00 C ATOM 238 O PRO A 17 -3.880 4.632 3.386 1.00 0.00 O ATOM 239 CB PRO A 17 -4.325 7.778 3.218 1.00 0.00 C ATOM 240 CG PRO A 17 -4.809 7.587 1.821 1.00 0.00 C ATOM 241 CD PRO A 17 -3.584 7.339 0.989 1.00 0.00 C ATOM 0 HA PRO A 17 -2.284 7.336 3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.085 7.484 3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.086 8.824 3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.500 6.746 1.759 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.347 8.468 1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.799 6.692 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.174 8.266 0.589 1.00 0.00 H new ATOM 249 N ALA A 18 -3.190 5.533 5.330 1.00 0.00 N ATOM 250 CA ALA A 18 -3.472 4.337 6.115 1.00 0.00 C ATOM 251 C ALA A 18 -4.925 3.904 5.958 1.00 0.00 C ATOM 252 O ALA A 18 -5.838 4.562 6.458 1.00 0.00 O ATOM 253 CB ALA A 18 -3.148 4.582 7.582 1.00 0.00 C ATOM 0 H ALA A 18 -2.809 6.310 5.869 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.840 3.531 5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.363 3.682 8.157 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.093 4.835 7.684 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.756 5.405 7.956 1.00 0.00 H new ATOM 259 N GLY A 19 -5.133 2.792 5.259 1.00 0.00 N ATOM 260 CA GLY A 19 -6.477 2.288 5.046 1.00 0.00 C ATOM 261 C GLY A 19 -6.892 2.328 3.588 1.00 0.00 C ATOM 262 O GLY A 19 -8.083 2.336 3.276 1.00 0.00 O ATOM 0 H GLY A 19 -4.394 2.231 4.836 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.538 1.262 5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.179 2.877 5.636 1.00 0.00 H new ATOM 266 N THR A 20 -5.910 2.353 2.692 1.00 0.00 N ATOM 267 CA THR A 20 -6.183 2.391 1.260 1.00 0.00 C ATOM 268 C THR A 20 -6.063 1.001 0.645 1.00 0.00 C ATOM 269 O THR A 20 -5.496 0.091 1.250 1.00 0.00 O ATOM 270 CB THR A 20 -5.221 3.354 0.561 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.158 4.589 1.253 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.606 3.650 -0.872 1.00 0.00 C ATOM 0 H THR A 20 -4.919 2.348 2.932 1.00 0.00 H new ATOM 0 HA THR A 20 -7.205 2.743 1.121 1.00 0.00 H new ATOM 0 HB THR A 20 -4.255 2.850 0.563 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.646 4.474 2.081 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.883 4.339 -1.308 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.616 2.723 -1.445 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.598 4.102 -0.896 1.00 0.00 H new ATOM 280 N THR A 21 -6.600 0.844 -0.561 1.00 0.00 N ATOM 281 CA THR A 21 -6.552 -0.436 -1.258 1.00 0.00 C ATOM 282 C THR A 21 -5.562 -0.386 -2.418 1.00 0.00 C ATOM 283 O THR A 21 -5.506 0.597 -3.157 1.00 0.00 O ATOM 284 CB THR A 21 -7.944 -0.816 -1.773 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.836 0.280 -1.669 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.559 -1.979 -1.026 1.00 0.00 C ATOM 0 H THR A 21 -7.073 1.587 -1.075 1.00 0.00 H new ATOM 0 HA THR A 21 -6.217 -1.194 -0.550 1.00 0.00 H new ATOM 0 HB THR A 21 -7.797 -1.107 -2.813 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.718 0.017 -2.005 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.544 -2.197 -1.440 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.920 -2.856 -1.128 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.657 -1.723 0.029 1.00 0.00 H new ATOM 294 N CYS A 22 -4.784 -1.451 -2.572 1.00 0.00 N ATOM 295 CA CYS A 22 -3.796 -1.528 -3.642 1.00 0.00 C ATOM 296 C CYS A 22 -3.826 -2.896 -4.316 1.00 0.00 C ATOM 297 O CYS A 22 -3.821 -2.994 -5.543 1.00 0.00 O ATOM 298 CB CYS A 22 -2.396 -1.246 -3.095 1.00 0.00 C ATOM 299 SG CYS A 22 -1.998 -2.153 -1.566 1.00 0.00 S ATOM 0 H CYS A 22 -4.818 -2.273 -1.970 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.046 -0.772 -4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.661 -1.502 -3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.300 -0.177 -2.906 1.00 0.00 H new ATOM 304 N TRP A 23 -3.858 -3.949 -3.506 1.00 0.00 N ATOM 305 CA TRP A 23 -3.889 -5.312 -4.026 1.00 0.00 C ATOM 306 C TRP A 23 -5.319 -5.745 -4.333 1.00 0.00 C ATOM 307 O TRP A 23 -6.278 -5.109 -3.895 1.00 0.00 O ATOM 308 CB TRP A 23 -3.255 -6.277 -3.022 1.00 0.00 C ATOM 309 CG TRP A 23 -2.466 -7.373 -3.670 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.781 -7.304 -4.848 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.282 -8.705 -3.175 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.181 -8.511 -5.117 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.474 -9.387 -4.105 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.721 -9.386 -2.036 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.097 -10.716 -3.929 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.346 -10.706 -1.864 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.541 -11.358 -2.806 1.00 0.00 C ATOM 0 H TRP A 23 -3.863 -3.885 -2.488 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.316 -5.334 -4.953 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.603 -5.717 -2.352 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.040 -6.718 -2.408 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.719 -6.429 -5.477 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.611 -8.720 -5.936 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.341 -8.891 -1.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.476 -11.222 -4.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.680 -11.243 -0.988 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.265 -12.389 -2.642 1.00 0.00 H new ATOM 328 N LYS A 24 -5.453 -6.830 -5.087 1.00 0.00 N ATOM 329 CA LYS A 24 -6.766 -7.349 -5.453 1.00 0.00 C ATOM 330 C LYS A 24 -6.637 -8.643 -6.251 1.00 0.00 C ATOM 331 O LYS A 24 -6.754 -8.642 -7.476 1.00 0.00 O ATOM 332 CB LYS A 24 -7.541 -6.310 -6.265 1.00 0.00 C ATOM 333 CG LYS A 24 -8.936 -6.764 -6.663 1.00 0.00 C ATOM 334 CD LYS A 24 -9.817 -6.986 -5.445 1.00 0.00 C ATOM 335 CE LYS A 24 -11.183 -7.526 -5.837 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.914 -6.590 -6.735 1.00 0.00 N ATOM 0 H LYS A 24 -4.669 -7.367 -5.457 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.313 -7.563 -4.535 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.619 -5.392 -5.683 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.976 -6.070 -7.165 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.392 -6.016 -7.312 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.869 -7.687 -7.238 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.330 -7.685 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.937 -6.047 -4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.064 -8.488 -6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.774 -7.704 -4.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.898 -6.909 -6.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.903 -5.635 -6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.452 -6.571 -7.667 1.00 0.00 H new ATOM 350 N THR A 25 -6.394 -9.744 -5.548 1.00 0.00 N ATOM 351 CA THR A 25 -6.248 -11.044 -6.192 1.00 0.00 C ATOM 352 C THR A 25 -7.612 -11.674 -6.460 1.00 0.00 C ATOM 353 O THR A 25 -7.942 -12.726 -5.911 1.00 0.00 O ATOM 354 CB THR A 25 -5.402 -11.975 -5.321 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.540 -11.230 -4.480 1.00 0.00 O ATOM 356 CG2 THR A 25 -4.548 -12.932 -6.123 1.00 0.00 C ATOM 0 H THR A 25 -6.294 -9.762 -4.533 1.00 0.00 H new ATOM 0 HA THR A 25 -5.744 -10.896 -7.147 1.00 0.00 H new ATOM 0 HB THR A 25 -6.118 -12.554 -4.738 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.726 -11.747 -4.306 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.974 -13.563 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.188 -13.557 -6.745 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.866 -12.366 -6.758 1.00 0.00 H new ATOM 364 N SER A 26 -8.401 -11.020 -7.310 1.00 0.00 N ATOM 365 CA SER A 26 -9.736 -11.503 -7.663 1.00 0.00 C ATOM 366 C SER A 26 -10.740 -11.200 -6.558 1.00 0.00 C ATOM 367 O SER A 26 -11.761 -10.553 -6.791 1.00 0.00 O ATOM 368 CB SER A 26 -9.712 -13.008 -7.950 1.00 0.00 C ATOM 369 OG SER A 26 -8.555 -13.370 -8.684 1.00 0.00 O ATOM 0 H SER A 26 -8.137 -10.149 -7.770 1.00 0.00 H new ATOM 0 HA SER A 26 -10.048 -10.978 -8.566 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.738 -13.561 -7.011 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.604 -13.289 -8.510 1.00 0.00 H new ATOM 0 HG SER A 26 -8.563 -14.335 -8.852 1.00 0.00 H new ATOM 375 N VAL A 27 -10.442 -11.672 -5.356 1.00 0.00 N ATOM 376 CA VAL A 27 -11.316 -11.456 -4.209 1.00 0.00 C ATOM 377 C VAL A 27 -10.554 -10.833 -3.046 1.00 0.00 C ATOM 378 O VAL A 27 -11.036 -9.903 -2.399 1.00 0.00 O ATOM 379 CB VAL A 27 -11.960 -12.774 -3.738 1.00 0.00 C ATOM 380 CG1 VAL A 27 -12.843 -13.356 -4.830 1.00 0.00 C ATOM 381 CG2 VAL A 27 -10.892 -13.773 -3.318 1.00 0.00 C ATOM 0 H VAL A 27 -9.600 -12.209 -5.148 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.100 -10.772 -4.534 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.585 -12.561 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.289 -14.287 -4.480 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.632 -12.646 -5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.242 -13.554 -5.717 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.367 -14.697 -2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.238 -13.983 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.305 -13.356 -2.500 1.00 0.00 H new ATOM 391 N SER A 28 -9.363 -11.355 -2.786 1.00 0.00 N ATOM 392 CA SER A 28 -8.528 -10.858 -1.700 1.00 0.00 C ATOM 393 C SER A 28 -7.852 -9.547 -2.088 1.00 0.00 C ATOM 394 O SER A 28 -7.111 -9.484 -3.069 1.00 0.00 O ATOM 395 CB SER A 28 -7.472 -11.900 -1.327 1.00 0.00 C ATOM 396 OG SER A 28 -7.076 -11.763 0.026 1.00 0.00 O ATOM 0 H SER A 28 -8.952 -12.125 -3.314 1.00 0.00 H new ATOM 0 HA SER A 28 -9.168 -10.672 -0.837 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.870 -12.901 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.603 -11.790 -1.976 1.00 0.00 H new ATOM 0 HG SER A 28 -6.402 -12.441 0.240 1.00 0.00 H new ATOM 402 N SER A 29 -8.113 -8.501 -1.310 1.00 0.00 N ATOM 403 CA SER A 29 -7.530 -7.190 -1.571 1.00 0.00 C ATOM 404 C SER A 29 -6.989 -6.570 -0.286 1.00 0.00 C ATOM 405 O SER A 29 -7.748 -6.039 0.526 1.00 0.00 O ATOM 406 CB SER A 29 -8.570 -6.262 -2.200 1.00 0.00 C ATOM 407 OG SER A 29 -8.112 -4.921 -2.219 1.00 0.00 O ATOM 0 H SER A 29 -8.724 -8.536 -0.494 1.00 0.00 H new ATOM 0 HA SER A 29 -6.702 -7.320 -2.267 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.787 -6.590 -3.217 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.503 -6.323 -1.639 1.00 0.00 H new ATOM 0 HG SER A 29 -7.723 -4.721 -3.096 1.00 0.00 H new ATOM 413 N HIS A 30 -5.674 -6.643 -0.107 1.00 0.00 N ATOM 414 CA HIS A 30 -5.032 -6.090 1.079 1.00 0.00 C ATOM 415 C HIS A 30 -5.081 -4.565 1.065 1.00 0.00 C ATOM 416 O HIS A 30 -5.497 -3.957 0.079 1.00 0.00 O ATOM 417 CB HIS A 30 -3.581 -6.564 1.167 1.00 0.00 C ATOM 418 CG HIS A 30 -3.443 -8.052 1.266 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.267 -8.677 1.624 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.342 -9.042 1.051 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.448 -9.986 1.625 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.699 -10.233 1.281 1.00 0.00 N ATOM 0 H HIS A 30 -5.032 -7.080 -0.769 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.577 -6.445 1.954 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.039 -6.215 0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.109 -6.105 2.036 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.373 -8.918 0.754 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.701 -10.727 1.866 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.119 -11.159 1.199 1.00 0.00 H new ATOM 431 N TYR A 31 -4.652 -3.955 2.165 1.00 0.00 N ATOM 432 CA TYR A 31 -4.646 -2.501 2.279 1.00 0.00 C ATOM 433 C TYR A 31 -3.305 -2.003 2.806 1.00 0.00 C ATOM 434 O TYR A 31 -2.452 -2.794 3.208 1.00 0.00 O ATOM 435 CB TYR A 31 -5.774 -2.037 3.202 1.00 0.00 C ATOM 436 CG TYR A 31 -7.157 -2.344 2.674 1.00 0.00 C ATOM 437 CD1 TYR A 31 -7.583 -3.657 2.509 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.037 -1.323 2.338 1.00 0.00 C ATOM 439 CE1 TYR A 31 -8.845 -3.942 2.026 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.301 -1.600 1.855 1.00 0.00 C ATOM 441 CZ TYR A 31 -9.701 -2.910 1.701 1.00 0.00 C ATOM 442 OH TYR A 31 -10.959 -3.190 1.220 1.00 0.00 O ATOM 0 H TYR A 31 -4.304 -4.444 2.990 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.804 -2.082 1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.653 -2.512 4.176 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -5.685 -0.962 3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.916 -4.468 2.763 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.728 -0.295 2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.160 -4.968 1.903 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.973 -0.794 1.599 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.435 -2.352 1.041 1.00 0.00 H new ATOM 452 N CYS A 32 -3.125 -0.686 2.802 1.00 0.00 N ATOM 453 CA CYS A 32 -1.887 -0.081 3.280 1.00 0.00 C ATOM 454 C CYS A 32 -2.124 0.692 4.573 1.00 0.00 C ATOM 455 O CYS A 32 -3.258 1.039 4.901 1.00 0.00 O ATOM 456 CB CYS A 32 -1.305 0.850 2.215 1.00 0.00 C ATOM 457 SG CYS A 32 -0.757 -0.003 0.702 1.00 0.00 S ATOM 0 H CYS A 32 -3.821 -0.017 2.473 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.175 -0.881 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.056 1.594 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.459 1.389 2.642 1.00 0.00 H new ATOM 462 N THR A 33 -1.046 0.958 5.304 1.00 0.00 N ATOM 463 CA THR A 33 -1.138 1.692 6.561 1.00 0.00 C ATOM 464 C THR A 33 -0.342 2.992 6.495 1.00 0.00 C ATOM 465 O THR A 33 0.104 3.511 7.519 1.00 0.00 O ATOM 466 CB THR A 33 -0.628 0.828 7.716 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.787 1.500 8.953 1.00 0.00 O ATOM 468 CG2 THR A 33 0.831 0.450 7.583 1.00 0.00 C ATOM 0 H THR A 33 -0.100 0.677 5.048 1.00 0.00 H new ATOM 0 HA THR A 33 -2.186 1.938 6.732 1.00 0.00 H new ATOM 0 HB THR A 33 -1.226 -0.082 7.681 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.506 2.434 8.856 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.127 -0.162 8.435 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.978 -0.114 6.662 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.440 1.354 7.556 1.00 0.00 H new ATOM 476 N GLY A 34 -0.167 3.516 5.284 1.00 0.00 N ATOM 477 CA GLY A 34 0.574 4.752 5.109 1.00 0.00 C ATOM 478 C GLY A 34 1.965 4.688 5.709 1.00 0.00 C ATOM 479 O GLY A 34 2.487 5.693 6.193 1.00 0.00 O ATOM 0 H GLY A 34 -0.525 3.106 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.651 4.977 4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.021 5.571 5.569 1.00 0.00 H new ATOM 483 N ARG A 35 2.568 3.504 5.679 1.00 0.00 N ATOM 484 CA ARG A 35 3.907 3.313 6.225 1.00 0.00 C ATOM 485 C ARG A 35 4.928 3.114 5.110 1.00 0.00 C ATOM 486 O ARG A 35 6.085 3.516 5.235 1.00 0.00 O ATOM 487 CB ARG A 35 3.928 2.112 7.172 1.00 0.00 C ATOM 488 CG ARG A 35 3.609 2.469 8.615 1.00 0.00 C ATOM 489 CD ARG A 35 4.875 2.687 9.427 1.00 0.00 C ATOM 490 NE ARG A 35 4.631 3.506 10.613 1.00 0.00 N ATOM 491 CZ ARG A 35 4.510 4.831 10.586 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.611 5.491 9.439 1.00 0.00 N ATOM 493 NH2 ARG A 35 4.289 5.499 11.710 1.00 0.00 N ATOM 0 H ARG A 35 2.151 2.662 5.282 1.00 0.00 H new ATOM 0 HA ARG A 35 4.176 4.211 6.782 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.209 1.371 6.822 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.912 1.645 7.131 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.999 3.372 8.641 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.019 1.672 9.066 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.282 1.722 9.730 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.628 3.168 8.803 1.00 0.00 H new ATOM 0 HE ARG A 35 4.549 3.034 11.514 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.782 4.983 8.571 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.517 6.507 9.425 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.212 4.997 12.595 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.196 6.515 11.690 1.00 0.00 H new ATOM 507 N SER A 36 4.493 2.490 4.020 1.00 0.00 N ATOM 508 CA SER A 36 5.371 2.237 2.883 1.00 0.00 C ATOM 509 C SER A 36 4.575 1.744 1.680 1.00 0.00 C ATOM 510 O SER A 36 3.375 1.486 1.778 1.00 0.00 O ATOM 511 CB SER A 36 6.441 1.210 3.258 1.00 0.00 C ATOM 512 OG SER A 36 7.548 1.833 3.887 1.00 0.00 O ATOM 0 H SER A 36 3.539 2.150 3.900 1.00 0.00 H new ATOM 0 HA SER A 36 5.856 3.175 2.614 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.013 0.462 3.925 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.775 0.685 2.363 1.00 0.00 H new ATOM 0 HG SER A 36 7.240 2.331 4.673 1.00 0.00 H new ATOM 518 N CYS A 37 5.253 1.613 0.544 1.00 0.00 N ATOM 519 CA CYS A 37 4.612 1.149 -0.680 1.00 0.00 C ATOM 520 C CYS A 37 4.274 -0.335 -0.586 1.00 0.00 C ATOM 521 O CYS A 37 3.301 -0.799 -1.180 1.00 0.00 O ATOM 522 CB CYS A 37 5.521 1.400 -1.885 1.00 0.00 C ATOM 523 SG CYS A 37 6.297 3.049 -1.902 1.00 0.00 S ATOM 0 H CYS A 37 6.247 1.822 0.446 1.00 0.00 H new ATOM 0 HA CYS A 37 3.686 1.709 -0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.304 0.642 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.939 1.275 -2.798 1.00 0.00 H new ATOM 528 N GLU A 38 5.085 -1.074 0.164 1.00 0.00 N ATOM 529 CA GLU A 38 4.873 -2.506 0.337 1.00 0.00 C ATOM 530 C GLU A 38 3.517 -2.782 0.978 1.00 0.00 C ATOM 531 O GLU A 38 3.355 -2.652 2.192 1.00 0.00 O ATOM 532 CB GLU A 38 5.988 -3.108 1.193 1.00 0.00 C ATOM 533 CG GLU A 38 7.203 -3.544 0.392 1.00 0.00 C ATOM 534 CD GLU A 38 7.825 -2.403 -0.389 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.996 -2.065 -0.115 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.142 -1.848 -1.275 1.00 0.00 O ATOM 0 H GLU A 38 5.895 -0.705 0.662 1.00 0.00 H new ATOM 0 HA GLU A 38 4.890 -2.972 -0.648 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.298 -2.375 1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.594 -3.967 1.736 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.947 -3.965 1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.914 -4.337 -0.298 1.00 0.00 H new ATOM 543 N CYS A 39 2.545 -3.165 0.156 1.00 0.00 N ATOM 544 CA CYS A 39 1.203 -3.461 0.643 1.00 0.00 C ATOM 545 C CYS A 39 1.233 -4.587 1.676 1.00 0.00 C ATOM 546 O CYS A 39 1.482 -5.743 1.335 1.00 0.00 O ATOM 547 CB CYS A 39 0.292 -3.850 -0.523 1.00 0.00 C ATOM 548 SG CYS A 39 -0.004 -2.505 -1.716 1.00 0.00 S ATOM 0 H CYS A 39 2.662 -3.278 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 39 0.811 -2.564 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.734 -4.697 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.666 -4.186 -0.125 1.00 0.00 H new ATOM 553 N PRO A 40 0.979 -4.267 2.959 1.00 0.00 N ATOM 554 CA PRO A 40 0.981 -5.265 4.034 1.00 0.00 C ATOM 555 C PRO A 40 -0.187 -6.239 3.922 1.00 0.00 C ATOM 556 O PRO A 40 -1.032 -6.112 3.036 1.00 0.00 O ATOM 557 CB PRO A 40 0.856 -4.423 5.306 1.00 0.00 C ATOM 558 CG PRO A 40 0.189 -3.167 4.864 1.00 0.00 C ATOM 559 CD PRO A 40 0.671 -2.915 3.463 1.00 0.00 C ATOM 0 HA PRO A 40 1.875 -5.888 4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.267 -4.938 6.065 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.833 -4.219 5.744 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.896 -3.271 4.891 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.446 -2.336 5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.092 -2.425 2.858 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.551 -2.271 3.450 1.00 0.00 H new ATOM 567 N SER A 41 -0.229 -7.211 4.827 1.00 0.00 N ATOM 568 CA SER A 41 -1.294 -8.207 4.830 1.00 0.00 C ATOM 569 C SER A 41 -2.326 -7.896 5.910 1.00 0.00 C ATOM 570 O SER A 41 -2.801 -8.793 6.607 1.00 0.00 O ATOM 571 CB SER A 41 -0.712 -9.605 5.050 1.00 0.00 C ATOM 572 OG SER A 41 0.301 -9.892 4.101 1.00 0.00 O ATOM 0 H SER A 41 0.462 -7.330 5.568 1.00 0.00 H new ATOM 0 HA SER A 41 -1.790 -8.176 3.860 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.302 -9.677 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.506 -10.348 4.975 1.00 0.00 H new ATOM 0 HG SER A 41 0.657 -10.790 4.265 1.00 0.00 H new ATOM 578 N TYR A 42 -2.670 -6.619 6.041 1.00 0.00 N ATOM 579 CA TYR A 42 -3.647 -6.189 7.035 1.00 0.00 C ATOM 580 C TYR A 42 -4.901 -5.635 6.362 1.00 0.00 C ATOM 581 O TYR A 42 -5.010 -4.432 6.128 1.00 0.00 O ATOM 582 CB TYR A 42 -3.037 -5.128 7.953 1.00 0.00 C ATOM 583 CG TYR A 42 -2.312 -5.705 9.148 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.013 -6.314 10.182 1.00 0.00 C ATOM 585 CD2 TYR A 42 -0.928 -5.641 9.242 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.354 -6.842 11.276 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.261 -6.167 10.333 1.00 0.00 C ATOM 588 CZ TYR A 42 -0.979 -6.766 11.347 1.00 0.00 C ATOM 589 OH TYR A 42 -0.319 -7.291 12.434 1.00 0.00 O ATOM 0 H TYR A 42 -2.287 -5.864 5.472 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.929 -7.057 7.630 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -2.342 -4.518 7.377 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.828 -4.465 8.304 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.090 -6.376 10.130 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.363 -5.173 8.450 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -2.913 -7.312 12.072 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.816 -6.109 10.391 1.00 0.00 H new ATOM 0 HH TYR A 42 0.646 -7.156 12.328 1.00 0.00 H new ATOM 599 N PRO A 43 -5.869 -6.512 6.042 1.00 0.00 N ATOM 600 CA PRO A 43 -7.119 -6.105 5.393 1.00 0.00 C ATOM 601 C PRO A 43 -7.814 -4.969 6.136 1.00 0.00 C ATOM 602 O PRO A 43 -7.293 -4.449 7.123 1.00 0.00 O ATOM 603 CB PRO A 43 -7.974 -7.374 5.438 1.00 0.00 C ATOM 604 CG PRO A 43 -6.991 -8.490 5.503 1.00 0.00 C ATOM 605 CD PRO A 43 -5.820 -7.966 6.287 1.00 0.00 C ATOM 0 HA PRO A 43 -6.949 -5.725 4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.634 -7.376 6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.608 -7.456 4.555 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.425 -9.364 5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.685 -8.799 4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.910 -8.198 7.348 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.881 -8.400 5.945 1.00 0.00 H new ATOM 613 N GLY A 44 -8.993 -4.588 5.656 1.00 0.00 N ATOM 614 CA GLY A 44 -9.740 -3.515 6.287 1.00 0.00 C ATOM 615 C GLY A 44 -10.801 -2.932 5.375 1.00 0.00 C ATOM 616 O GLY A 44 -11.258 -3.651 4.461 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.176 -1.758 5.575 1.00 0.00 O ATOM 0 H GLY A 44 -9.445 -5.003 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.212 -3.890 7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.051 -2.726 6.589 1.00 0.00 H new