USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 288 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 1 CYS N :NH3+ 163:sc= -0.467 (180deg=-0.89) USER MOD Single : A 2 THR OG1 : rot -9:sc= -0.0993! USER MOD Single : A 3 THR OG1 : rot 119:sc= 0.801 USER MOD Single : A 9 GLN : amide:sc= -0.365 K(o=-0.37,f=-2.5!) USER MOD Single : A 11 LYS NZ :NH3+ -126:sc= -2.83! (180deg=-11.2!) USER MOD Single : A 13 LYS NZ :NH3+ -130:sc= -0.688 (180deg=-3.6!) USER MOD Single : A 17 THR OG1 : rot -44:sc= -0.264! USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00753! USER MOD Single : A 23 SER OG : rot 86:sc= 1.18 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -27:sc= -1.89! USER MOD Single : A 27 HIS : no HD1:sc= -8.07! C(o=-8.1!,f=-9.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.934 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.372 -5.457 2.120 1.00 0.00 N ATOM 2 CA CYS A 1 -3.172 -6.247 1.907 1.00 0.00 C ATOM 3 C CYS A 1 -2.089 -5.740 2.861 1.00 0.00 C ATOM 4 O CYS A 1 -1.758 -4.555 2.856 1.00 0.00 O ATOM 5 CB CYS A 1 -2.715 -6.201 0.448 1.00 0.00 C ATOM 6 SG CYS A 1 -1.832 -7.698 -0.126 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.015 -5.577 1.311 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.847 -5.774 2.989 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.115 -4.453 2.212 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.381 -7.295 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.587 -6.045 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.064 -5.338 0.313 1.00 0.00 H new ATOM 11 N THR A 2 -1.564 -6.661 3.656 1.00 0.00 N ATOM 12 CA THR A 2 -0.526 -6.322 4.614 1.00 0.00 C ATOM 13 C THR A 2 0.353 -7.542 4.901 1.00 0.00 C ATOM 14 O THR A 2 0.443 -7.991 6.042 1.00 0.00 O ATOM 15 CB THR A 2 -1.200 -5.751 5.862 1.00 0.00 C ATOM 16 OG1 THR A 2 -1.759 -4.516 5.421 1.00 0.00 O ATOM 17 CG2 THR A 2 -0.192 -5.340 6.937 1.00 0.00 C ATOM 0 H THR A 2 -1.839 -7.643 3.656 1.00 0.00 H new ATOM 0 HA THR A 2 0.146 -5.562 4.216 1.00 0.00 H new ATOM 0 HB THR A 2 -1.887 -6.491 6.273 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.441 -4.318 4.516 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.724 -4.941 7.801 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.392 -6.209 7.240 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.475 -4.576 6.537 1.00 0.00 H new ATOM 25 N THR A 3 0.981 -8.040 3.846 1.00 0.00 N ATOM 26 CA THR A 3 1.850 -9.198 3.972 1.00 0.00 C ATOM 27 C THR A 3 3.125 -8.828 4.731 1.00 0.00 C ATOM 28 O THR A 3 3.480 -9.483 5.711 1.00 0.00 O ATOM 29 CB THR A 3 2.115 -9.744 2.567 1.00 0.00 C ATOM 30 OG1 THR A 3 0.854 -10.261 2.152 1.00 0.00 O ATOM 31 CG2 THR A 3 3.035 -10.967 2.578 1.00 0.00 C ATOM 0 H THR A 3 0.906 -7.663 2.901 1.00 0.00 H new ATOM 0 HA THR A 3 1.378 -9.986 4.559 1.00 0.00 H new ATOM 0 HB THR A 3 2.559 -8.962 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.554 -9.786 1.349 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.190 -11.315 1.557 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.994 -10.697 3.019 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.576 -11.762 3.166 1.00 0.00 H new ATOM 39 N GLY A 4 3.779 -7.780 4.251 1.00 0.00 N ATOM 40 CA GLY A 4 5.007 -7.316 4.873 1.00 0.00 C ATOM 41 C GLY A 4 5.266 -5.845 4.542 1.00 0.00 C ATOM 42 O GLY A 4 4.573 -4.961 5.043 1.00 0.00 O ATOM 0 H GLY A 4 3.481 -7.239 3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.943 -7.444 5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.845 -7.923 4.530 1.00 0.00 H new ATOM 46 N PRO A 5 6.293 -5.621 3.679 1.00 0.00 N ATOM 47 CA PRO A 5 6.652 -4.273 3.275 1.00 0.00 C ATOM 48 C PRO A 5 5.641 -3.713 2.273 1.00 0.00 C ATOM 49 O PRO A 5 5.821 -2.614 1.752 1.00 0.00 O ATOM 50 CB PRO A 5 8.054 -4.395 2.700 1.00 0.00 C ATOM 51 CG PRO A 5 8.246 -5.867 2.376 1.00 0.00 C ATOM 52 CD PRO A 5 7.136 -6.645 3.065 1.00 0.00 C ATOM 0 HA PRO A 5 6.637 -3.567 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.164 -3.781 1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.801 -4.052 3.416 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.213 -6.028 1.298 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.222 -6.209 2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.573 -7.247 2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.537 -7.329 3.813 1.00 0.00 H new ATOM 60 N CYS A 6 4.600 -4.496 2.030 1.00 0.00 N ATOM 61 CA CYS A 6 3.561 -4.093 1.099 1.00 0.00 C ATOM 62 C CYS A 6 4.231 -3.524 -0.153 1.00 0.00 C ATOM 63 O CYS A 6 4.075 -4.066 -1.246 1.00 0.00 O ATOM 64 CB CYS A 6 2.592 -3.091 1.732 1.00 0.00 C ATOM 65 SG CYS A 6 3.391 -1.703 2.616 1.00 0.00 S ATOM 0 H CYS A 6 4.454 -5.408 2.462 1.00 0.00 H new ATOM 0 HA CYS A 6 2.959 -4.959 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.951 -2.684 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.946 -3.623 2.430 1.00 0.00 H new ATOM 70 N CYS A 7 4.965 -2.440 0.049 1.00 0.00 N ATOM 71 CA CYS A 7 5.660 -1.792 -1.051 1.00 0.00 C ATOM 72 C CYS A 7 6.189 -2.876 -1.990 1.00 0.00 C ATOM 73 O CYS A 7 7.178 -3.542 -1.683 1.00 0.00 O ATOM 74 CB CYS A 7 6.777 -0.874 -0.551 1.00 0.00 C ATOM 75 SG CYS A 7 6.690 0.847 -1.167 1.00 0.00 S ATOM 0 H CYS A 7 5.094 -1.994 0.957 1.00 0.00 H new ATOM 0 HA CYS A 7 4.967 -1.149 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.753 -0.857 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.737 -1.301 -0.842 1.00 0.00 H new ATOM 80 N ARG A 8 5.509 -3.022 -3.118 1.00 0.00 N ATOM 81 CA ARG A 8 5.899 -4.016 -4.104 1.00 0.00 C ATOM 82 C ARG A 8 5.308 -5.381 -3.746 1.00 0.00 C ATOM 83 O ARG A 8 4.818 -6.097 -4.617 1.00 0.00 O ATOM 84 CB ARG A 8 7.422 -4.135 -4.193 1.00 0.00 C ATOM 85 CG ARG A 8 7.906 -5.446 -3.570 1.00 0.00 C ATOM 86 CD ARG A 8 9.429 -5.562 -3.656 1.00 0.00 C ATOM 87 NE ARG A 8 9.827 -6.988 -3.691 1.00 0.00 N ATOM 88 CZ ARG A 8 9.797 -7.753 -4.802 1.00 0.00 C ATOM 89 NH1 ARG A 8 9.388 -7.237 -5.980 1.00 0.00 N ATOM 90 NH2 ARG A 8 10.175 -9.017 -4.720 1.00 0.00 N ATOM 0 H ARG A 8 4.690 -2.469 -3.371 1.00 0.00 H new ATOM 0 HA ARG A 8 5.513 -3.692 -5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.734 -4.087 -5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.887 -3.292 -3.682 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.592 -5.496 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.444 -6.289 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.791 -5.053 -4.549 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.889 -5.069 -2.800 1.00 0.00 H new ATOM 0 HE ARG A 8 10.143 -7.418 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.098 -6.261 -6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.369 -7.823 -6.814 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.483 -9.400 -3.826 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.158 -9.609 -5.550 1.00 0.00 H new ATOM 104 N GLN A 9 5.372 -5.699 -2.461 1.00 0.00 N ATOM 105 CA GLN A 9 4.849 -6.966 -1.977 1.00 0.00 C ATOM 106 C GLN A 9 3.324 -6.904 -1.872 1.00 0.00 C ATOM 107 O GLN A 9 2.619 -7.330 -2.785 1.00 0.00 O ATOM 108 CB GLN A 9 5.476 -7.339 -0.632 1.00 0.00 C ATOM 109 CG GLN A 9 6.934 -7.771 -0.807 1.00 0.00 C ATOM 110 CD GLN A 9 7.147 -9.200 -0.306 1.00 0.00 C ATOM 111 OE1 GLN A 9 6.330 -9.765 0.403 1.00 0.00 O ATOM 112 NE2 GLN A 9 8.286 -9.752 -0.713 1.00 0.00 N ATOM 0 H GLN A 9 5.778 -5.102 -1.741 1.00 0.00 H new ATOM 0 HA GLN A 9 5.114 -7.744 -2.693 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.424 -6.487 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.906 -8.147 -0.173 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.213 -7.705 -1.859 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.587 -7.090 -0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.926 -9.223 -1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.520 -10.704 -0.433 1.00 0.00 H new ATOM 121 N CYS A 10 2.860 -6.371 -0.752 1.00 0.00 N ATOM 122 CA CYS A 10 1.432 -6.249 -0.517 1.00 0.00 C ATOM 123 C CYS A 10 1.055 -4.769 -0.610 1.00 0.00 C ATOM 124 O CYS A 10 0.635 -4.168 0.379 1.00 0.00 O ATOM 125 CB CYS A 10 1.025 -6.858 0.827 1.00 0.00 C ATOM 126 SG CYS A 10 -0.230 -8.186 0.720 1.00 0.00 S ATOM 0 H CYS A 10 3.448 -6.019 0.003 1.00 0.00 H new ATOM 0 HA CYS A 10 0.887 -6.811 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.915 -7.257 1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.640 -6.065 1.468 1.00 0.00 H new ATOM 131 N LYS A 11 1.216 -4.224 -1.806 1.00 0.00 N ATOM 132 CA LYS A 11 0.898 -2.826 -2.041 1.00 0.00 C ATOM 133 C LYS A 11 0.850 -2.564 -3.547 1.00 0.00 C ATOM 134 O LYS A 11 1.873 -2.267 -4.163 1.00 0.00 O ATOM 135 CB LYS A 11 1.875 -1.920 -1.290 1.00 0.00 C ATOM 136 CG LYS A 11 2.468 -0.860 -2.221 1.00 0.00 C ATOM 137 CD LYS A 11 1.371 0.033 -2.804 1.00 0.00 C ATOM 138 CE LYS A 11 1.528 0.178 -4.320 1.00 0.00 C ATOM 139 NZ LYS A 11 1.398 1.595 -4.721 1.00 0.00 N ATOM 0 H LYS A 11 1.563 -4.726 -2.624 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.089 -2.589 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.361 -1.434 -0.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.677 -2.521 -0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.186 -0.250 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.015 -1.346 -3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.393 -0.390 -2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.410 1.016 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.500 -0.206 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.772 -0.421 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.668 1.682 -5.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.128 2.166 -3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.307 1.935 -5.094 1.00 0.00 H new ATOM 153 N LEU A 12 -0.349 -2.683 -4.099 1.00 0.00 N ATOM 154 CA LEU A 12 -0.544 -2.463 -5.522 1.00 0.00 C ATOM 155 C LEU A 12 -1.298 -1.149 -5.731 1.00 0.00 C ATOM 156 O LEU A 12 -1.595 -0.773 -6.865 1.00 0.00 O ATOM 157 CB LEU A 12 -1.227 -3.673 -6.163 1.00 0.00 C ATOM 158 CG LEU A 12 -2.684 -3.911 -5.760 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.637 -3.520 -6.891 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.896 -5.357 -5.306 1.00 0.00 C ATOM 0 H LEU A 12 -1.195 -2.929 -3.586 1.00 0.00 H new ATOM 0 HA LEU A 12 0.417 -2.364 -6.028 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.184 -3.558 -7.246 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.651 -4.565 -5.914 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.913 -3.268 -4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.666 -3.699 -6.578 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.508 -2.464 -7.127 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.417 -4.118 -7.775 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.939 -5.501 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.643 -6.035 -6.121 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.257 -5.566 -4.448 1.00 0.00 H new ATOM 172 N LYS A 13 -1.588 -0.485 -4.621 1.00 0.00 N ATOM 173 CA LYS A 13 -2.302 0.780 -4.670 1.00 0.00 C ATOM 174 C LYS A 13 -1.681 1.669 -5.749 1.00 0.00 C ATOM 175 O LYS A 13 -0.542 1.454 -6.158 1.00 0.00 O ATOM 176 CB LYS A 13 -2.336 1.428 -3.284 1.00 0.00 C ATOM 177 CG LYS A 13 -3.143 0.577 -2.301 1.00 0.00 C ATOM 178 CD LYS A 13 -2.254 -0.467 -1.624 1.00 0.00 C ATOM 179 CE LYS A 13 -2.679 -1.885 -2.012 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.984 -2.220 -1.398 1.00 0.00 N ATOM 0 H LYS A 13 -1.341 -0.799 -3.683 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.344 0.620 -4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.319 1.554 -2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.775 2.423 -3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.597 1.219 -1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.958 0.080 -2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.215 -0.304 -1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.310 -0.350 -0.542 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.749 -1.966 -3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.923 -2.600 -1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.916 -3.140 -0.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.241 -1.487 -0.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.713 -2.269 -2.138 1.00 0.00 H new ATOM 194 N PRO A 14 -2.481 2.677 -6.193 1.00 0.00 N ATOM 195 CA PRO A 14 -2.022 3.600 -7.217 1.00 0.00 C ATOM 196 C PRO A 14 -1.020 4.603 -6.642 1.00 0.00 C ATOM 197 O PRO A 14 -1.137 5.806 -6.871 1.00 0.00 O ATOM 198 CB PRO A 14 -3.286 4.261 -7.745 1.00 0.00 C ATOM 199 CG PRO A 14 -4.352 4.028 -6.686 1.00 0.00 C ATOM 200 CD PRO A 14 -3.836 2.962 -5.732 1.00 0.00 C ATOM 0 HA PRO A 14 -1.482 3.101 -8.022 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.129 5.326 -7.913 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.583 3.828 -8.700 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.564 4.952 -6.148 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.286 3.707 -7.148 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.837 3.318 -4.702 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.460 2.069 -5.761 1.00 0.00 H new ATOM 208 N ALA A 15 -0.055 4.070 -5.905 1.00 0.00 N ATOM 209 CA ALA A 15 0.968 4.902 -5.296 1.00 0.00 C ATOM 210 C ALA A 15 0.300 6.049 -4.535 1.00 0.00 C ATOM 211 O ALA A 15 -0.096 7.049 -5.133 1.00 0.00 O ATOM 212 CB ALA A 15 1.929 5.404 -6.377 1.00 0.00 C ATOM 0 H ALA A 15 0.039 3.072 -5.716 1.00 0.00 H new ATOM 0 HA ALA A 15 1.554 4.326 -4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.697 6.028 -5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.399 4.553 -6.870 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.376 5.989 -7.112 1.00 0.00 H new ATOM 218 N GLY A 16 0.194 5.865 -3.227 1.00 0.00 N ATOM 219 CA GLY A 16 -0.420 6.871 -2.377 1.00 0.00 C ATOM 220 C GLY A 16 0.635 7.603 -1.545 1.00 0.00 C ATOM 221 O GLY A 16 1.327 8.485 -2.051 1.00 0.00 O ATOM 0 H GLY A 16 0.523 5.034 -2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.966 7.587 -2.991 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.147 6.399 -1.716 1.00 0.00 H new ATOM 225 N THR A 17 0.723 7.211 -0.283 1.00 0.00 N ATOM 226 CA THR A 17 1.683 7.819 0.625 1.00 0.00 C ATOM 227 C THR A 17 1.996 6.870 1.783 1.00 0.00 C ATOM 228 O THR A 17 1.471 5.761 1.839 1.00 0.00 O ATOM 229 CB THR A 17 1.114 9.165 1.078 1.00 0.00 C ATOM 230 OG1 THR A 17 0.685 9.787 -0.130 1.00 0.00 O ATOM 231 CG2 THR A 17 2.195 10.105 1.618 1.00 0.00 C ATOM 0 H THR A 17 0.146 6.480 0.133 1.00 0.00 H new ATOM 0 HA THR A 17 2.637 8.002 0.130 1.00 0.00 H new ATOM 0 HB THR A 17 0.359 8.999 1.847 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.371 9.670 -0.820 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.739 11.046 1.926 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.685 9.642 2.475 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.932 10.297 0.839 1.00 0.00 H new ATOM 239 N THR A 18 2.853 7.343 2.676 1.00 0.00 N ATOM 240 CA THR A 18 3.245 6.550 3.830 1.00 0.00 C ATOM 241 C THR A 18 2.213 6.694 4.950 1.00 0.00 C ATOM 242 O THR A 18 1.866 7.808 5.341 1.00 0.00 O ATOM 243 CB THR A 18 4.653 6.979 4.243 1.00 0.00 C ATOM 244 OG1 THR A 18 5.503 6.350 3.287 1.00 0.00 O ATOM 245 CG2 THR A 18 5.083 6.373 5.580 1.00 0.00 C ATOM 0 H THR A 18 3.287 8.265 2.624 1.00 0.00 H new ATOM 0 HA THR A 18 3.272 5.487 3.589 1.00 0.00 H new ATOM 0 HB THR A 18 4.695 8.066 4.308 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.437 6.577 3.480 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.090 6.710 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.393 6.691 6.362 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.072 5.286 5.507 1.00 0.00 H new ATOM 253 N CYS A 19 1.750 5.550 5.435 1.00 0.00 N ATOM 254 CA CYS A 19 0.764 5.535 6.503 1.00 0.00 C ATOM 255 C CYS A 19 -0.260 6.638 6.227 1.00 0.00 C ATOM 256 O CYS A 19 -0.464 7.521 7.058 1.00 0.00 O ATOM 257 CB CYS A 19 1.418 5.693 7.877 1.00 0.00 C ATOM 258 SG CYS A 19 2.400 4.253 8.430 1.00 0.00 S ATOM 0 H CYS A 19 2.039 4.628 5.108 1.00 0.00 H new ATOM 0 HA CYS A 19 0.259 4.569 6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.065 6.570 7.857 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.639 5.888 8.614 1.00 0.00 H new ATOM 263 N TRP A 20 -0.877 6.549 5.057 1.00 0.00 N ATOM 264 CA TRP A 20 -1.875 7.527 4.662 1.00 0.00 C ATOM 265 C TRP A 20 -3.251 6.866 4.764 1.00 0.00 C ATOM 266 O TRP A 20 -4.038 7.197 5.648 1.00 0.00 O ATOM 267 CB TRP A 20 -1.578 8.080 3.267 1.00 0.00 C ATOM 268 CG TRP A 20 -1.515 9.608 3.202 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.647 10.424 3.816 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.395 10.475 2.456 1.00 0.00 C ATOM 271 NE1 TRP A 20 -0.901 11.747 3.520 1.00 0.00 N ATOM 272 CE2 TRP A 20 -1.998 11.779 2.668 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.490 10.166 1.629 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -2.643 12.879 2.087 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.123 11.276 1.058 1.00 0.00 C ATOM 276 CH2 TRP A 20 -3.735 12.596 1.260 1.00 0.00 C ATOM 0 H TRP A 20 -0.704 5.814 4.371 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.854 8.390 5.327 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.628 7.673 2.921 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.346 7.729 2.577 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.151 10.088 4.461 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.379 12.553 3.863 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.816 9.152 1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.314 13.892 2.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -4.972 11.095 0.416 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -4.275 13.399 0.780 1.00 0.00 H new ATOM 287 N LYS A 21 -3.498 5.945 3.845 1.00 0.00 N ATOM 288 CA LYS A 21 -4.765 5.234 3.819 1.00 0.00 C ATOM 289 C LYS A 21 -5.877 6.197 3.395 1.00 0.00 C ATOM 290 O LYS A 21 -5.998 7.291 3.944 1.00 0.00 O ATOM 291 CB LYS A 21 -5.024 4.552 5.163 1.00 0.00 C ATOM 292 CG LYS A 21 -6.451 4.006 5.236 1.00 0.00 C ATOM 293 CD LYS A 21 -7.449 5.122 5.550 1.00 0.00 C ATOM 294 CE LYS A 21 -8.597 4.603 6.419 1.00 0.00 C ATOM 295 NZ LYS A 21 -8.270 4.751 7.853 1.00 0.00 N ATOM 0 H LYS A 21 -2.842 5.674 3.112 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.737 4.433 3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.312 3.739 5.305 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.861 5.263 5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.713 3.535 4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.510 3.234 6.003 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.939 5.937 6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.847 5.531 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.511 5.151 6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.789 3.555 6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.060 4.394 8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.410 4.208 8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.110 5.755 8.071 1.00 0.00 H new ATOM 309 N THR A 22 -6.659 5.755 2.422 1.00 0.00 N ATOM 310 CA THR A 22 -7.756 6.564 1.917 1.00 0.00 C ATOM 311 C THR A 22 -9.043 6.257 2.687 1.00 0.00 C ATOM 312 O THR A 22 -9.486 7.060 3.506 1.00 0.00 O ATOM 313 CB THR A 22 -7.874 6.315 0.412 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.340 4.971 0.318 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.513 6.288 -0.286 1.00 0.00 C ATOM 0 H THR A 22 -6.555 4.847 1.969 1.00 0.00 H new ATOM 0 HA THR A 22 -7.568 7.626 2.071 1.00 0.00 H new ATOM 0 HB THR A 22 -8.496 7.090 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.446 4.727 -0.625 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.654 6.108 -1.352 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.012 7.245 -0.143 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.902 5.491 0.139 1.00 0.00 H new ATOM 323 N SER A 23 -9.605 5.093 2.397 1.00 0.00 N ATOM 324 CA SER A 23 -10.831 4.671 3.051 1.00 0.00 C ATOM 325 C SER A 23 -11.580 3.674 2.165 1.00 0.00 C ATOM 326 O SER A 23 -12.804 3.735 2.054 1.00 0.00 O ATOM 327 CB SER A 23 -11.725 5.871 3.373 1.00 0.00 C ATOM 328 OG SER A 23 -11.496 6.369 4.689 1.00 0.00 O ATOM 0 H SER A 23 -9.234 4.429 1.718 1.00 0.00 H new ATOM 0 HA SER A 23 -10.568 4.186 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.542 6.664 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.771 5.582 3.272 1.00 0.00 H new ATOM 0 HG SER A 23 -10.751 7.005 4.673 1.00 0.00 H new ATOM 334 N LEU A 24 -10.815 2.781 1.556 1.00 0.00 N ATOM 335 CA LEU A 24 -11.391 1.772 0.684 1.00 0.00 C ATOM 336 C LEU A 24 -10.328 0.723 0.351 1.00 0.00 C ATOM 337 O LEU A 24 -10.611 -0.475 0.356 1.00 0.00 O ATOM 338 CB LEU A 24 -12.017 2.426 -0.550 1.00 0.00 C ATOM 339 CG LEU A 24 -12.167 1.529 -1.782 1.00 0.00 C ATOM 340 CD1 LEU A 24 -13.591 1.588 -2.333 1.00 0.00 C ATOM 341 CD2 LEU A 24 -11.125 1.881 -2.846 1.00 0.00 C ATOM 0 H LEU A 24 -9.800 2.735 1.649 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.205 1.252 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.003 2.802 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.412 3.290 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.982 0.498 -1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.670 0.942 -3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.291 1.251 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.829 2.613 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.253 1.229 -3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.254 2.919 -3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.125 1.745 -2.435 1.00 0.00 H new ATOM 353 N THR A 25 -9.128 1.211 0.071 1.00 0.00 N ATOM 354 CA THR A 25 -8.022 0.330 -0.262 1.00 0.00 C ATOM 355 C THR A 25 -6.921 0.434 0.794 1.00 0.00 C ATOM 356 O THR A 25 -6.616 -0.542 1.476 1.00 0.00 O ATOM 357 CB THR A 25 -7.546 0.683 -1.673 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.176 -0.287 -2.505 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.051 0.425 -1.867 1.00 0.00 C ATOM 0 H THR A 25 -8.898 2.205 0.068 1.00 0.00 H new ATOM 0 HA THR A 25 -8.333 -0.715 -0.260 1.00 0.00 H new ATOM 0 HB THR A 25 -7.764 1.731 -1.878 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.923 -0.131 -3.439 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.765 0.692 -2.884 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.483 1.029 -1.160 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.839 -0.630 -1.695 1.00 0.00 H new ATOM 367 N SER A 26 -6.354 1.627 0.896 1.00 0.00 N ATOM 368 CA SER A 26 -5.293 1.871 1.858 1.00 0.00 C ATOM 369 C SER A 26 -3.943 1.946 1.141 1.00 0.00 C ATOM 370 O SER A 26 -3.439 0.937 0.651 1.00 0.00 O ATOM 371 CB SER A 26 -5.263 0.783 2.934 1.00 0.00 C ATOM 372 OG SER A 26 -4.569 1.209 4.104 1.00 0.00 O ATOM 0 H SER A 26 -6.609 2.435 0.328 1.00 0.00 H new ATOM 0 HA SER A 26 -5.490 2.824 2.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.284 0.506 3.198 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.784 -0.110 2.533 1.00 0.00 H new ATOM 0 HG SER A 26 -3.905 1.888 3.862 1.00 0.00 H new ATOM 378 N HIS A 27 -3.395 3.152 1.103 1.00 0.00 N ATOM 379 CA HIS A 27 -2.115 3.372 0.454 1.00 0.00 C ATOM 380 C HIS A 27 -0.983 2.947 1.394 1.00 0.00 C ATOM 381 O HIS A 27 -0.175 2.085 1.049 1.00 0.00 O ATOM 382 CB HIS A 27 -1.984 4.824 -0.011 1.00 0.00 C ATOM 383 CG HIS A 27 -3.082 5.270 -0.946 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.837 4.383 -1.693 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.545 6.518 -1.245 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.711 5.076 -2.407 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.530 6.399 -2.128 1.00 0.00 N ATOM 0 H HIS A 27 -3.815 3.987 1.512 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.048 2.756 -0.443 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.978 5.476 0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.023 4.950 -0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.174 7.445 -0.834 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.440 4.666 -3.091 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.063 7.170 -2.531 1.00 0.00 H new ATOM 396 N TYR A 28 -0.963 3.569 2.562 1.00 0.00 N ATOM 397 CA TYR A 28 0.056 3.267 3.554 1.00 0.00 C ATOM 398 C TYR A 28 1.278 2.617 2.904 1.00 0.00 C ATOM 399 O TYR A 28 1.719 1.550 3.328 1.00 0.00 O ATOM 400 CB TYR A 28 -0.583 2.269 4.522 1.00 0.00 C ATOM 401 CG TYR A 28 -1.176 2.912 5.778 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.918 4.072 5.674 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.970 2.333 7.013 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.476 4.676 6.854 1.00 0.00 C ATOM 405 CE2 TYR A 28 -1.529 2.938 8.195 1.00 0.00 C ATOM 406 CZ TYR A 28 -2.253 4.081 8.057 1.00 0.00 C ATOM 407 OH TYR A 28 -2.783 4.652 9.172 1.00 0.00 O ATOM 0 H TYR A 28 -1.636 4.281 2.845 1.00 0.00 H new ATOM 0 HA TYR A 28 0.390 4.178 4.051 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.369 1.724 3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.167 1.537 4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.079 4.525 4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.389 1.426 7.094 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.059 5.582 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.377 2.494 9.168 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.544 4.118 9.958 1.00 0.00 H new ATOM 417 N CYS A 29 1.792 3.287 1.883 1.00 0.00 N ATOM 418 CA CYS A 29 2.955 2.788 1.169 1.00 0.00 C ATOM 419 C CYS A 29 3.078 3.558 -0.148 1.00 0.00 C ATOM 420 O CYS A 29 3.164 4.785 -0.148 1.00 0.00 O ATOM 421 CB CYS A 29 2.874 1.277 0.941 1.00 0.00 C ATOM 422 SG CYS A 29 3.388 0.257 2.371 1.00 0.00 S ATOM 0 H CYS A 29 1.424 4.172 1.533 1.00 0.00 H new ATOM 0 HA CYS A 29 3.850 2.951 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.849 1.018 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.498 1.019 0.085 1.00 0.00 H new ATOM 427 N THR A 30 3.082 2.805 -1.238 1.00 0.00 N ATOM 428 CA THR A 30 3.193 3.402 -2.558 1.00 0.00 C ATOM 429 C THR A 30 3.720 2.376 -3.564 1.00 0.00 C ATOM 430 O THR A 30 3.576 2.555 -4.773 1.00 0.00 O ATOM 431 CB THR A 30 4.073 4.647 -2.443 1.00 0.00 C ATOM 432 OG1 THR A 30 3.144 5.718 -2.294 1.00 0.00 O ATOM 433 CG2 THR A 30 4.807 4.969 -3.746 1.00 0.00 C ATOM 0 H THR A 30 3.010 1.788 -1.234 1.00 0.00 H new ATOM 0 HA THR A 30 2.218 3.711 -2.935 1.00 0.00 H new ATOM 0 HB THR A 30 4.800 4.504 -1.643 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.931 5.836 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.417 5.862 -3.609 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.447 4.130 -4.020 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.080 5.145 -4.539 1.00 0.00 H new ATOM 441 N GLY A 31 4.320 1.323 -3.027 1.00 0.00 N ATOM 442 CA GLY A 31 4.870 0.269 -3.863 1.00 0.00 C ATOM 443 C GLY A 31 6.347 0.524 -4.166 1.00 0.00 C ATOM 444 O GLY A 31 6.677 1.365 -5.000 1.00 0.00 O ATOM 0 H GLY A 31 4.437 1.177 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.759 -0.693 -3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.309 0.210 -4.796 1.00 0.00 H new ATOM 448 N LYS A 32 7.198 -0.218 -3.473 1.00 0.00 N ATOM 449 CA LYS A 32 8.633 -0.084 -3.657 1.00 0.00 C ATOM 450 C LYS A 32 9.325 -0.137 -2.294 1.00 0.00 C ATOM 451 O LYS A 32 9.584 -1.218 -1.768 1.00 0.00 O ATOM 452 CB LYS A 32 8.953 1.178 -4.461 1.00 0.00 C ATOM 453 CG LYS A 32 10.456 1.460 -4.463 1.00 0.00 C ATOM 454 CD LYS A 32 11.258 0.160 -4.363 1.00 0.00 C ATOM 455 CE LYS A 32 12.653 0.329 -4.969 1.00 0.00 C ATOM 456 NZ LYS A 32 13.120 -0.945 -5.558 1.00 0.00 N ATOM 0 H LYS A 32 6.921 -0.915 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 32 9.022 -0.916 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.600 1.060 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.420 2.029 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.729 1.991 -5.375 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.708 2.112 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.345 -0.138 -3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.727 -0.640 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.632 1.104 -5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.352 0.659 -4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.068 -0.813 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.159 -1.675 -4.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.461 -1.244 -6.305 1.00 0.00 H new ATOM 470 N SER A 33 9.606 1.043 -1.762 1.00 0.00 N ATOM 471 CA SER A 33 10.263 1.144 -0.470 1.00 0.00 C ATOM 472 C SER A 33 9.310 1.760 0.556 1.00 0.00 C ATOM 473 O SER A 33 9.369 2.959 0.823 1.00 0.00 O ATOM 474 CB SER A 33 11.545 1.974 -0.569 1.00 0.00 C ATOM 475 OG SER A 33 12.664 1.183 -0.955 1.00 0.00 O ATOM 0 H SER A 33 9.391 1.938 -2.202 1.00 0.00 H new ATOM 0 HA SER A 33 10.535 0.140 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.402 2.777 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.748 2.444 0.393 1.00 0.00 H new ATOM 0 HG SER A 33 13.462 1.749 -1.009 1.00 0.00 H new ATOM 481 N CYS A 34 8.452 0.910 1.103 1.00 0.00 N ATOM 482 CA CYS A 34 7.487 1.357 2.093 1.00 0.00 C ATOM 483 C CYS A 34 7.579 0.428 3.306 1.00 0.00 C ATOM 484 O CYS A 34 8.468 -0.420 3.376 1.00 0.00 O ATOM 485 CB CYS A 34 6.069 1.405 1.519 1.00 0.00 C ATOM 486 SG CYS A 34 5.929 2.225 -0.111 1.00 0.00 S ATOM 0 H CYS A 34 8.405 -0.084 0.879 1.00 0.00 H new ATOM 0 HA CYS A 34 7.721 2.377 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.693 0.386 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.423 1.923 2.227 1.00 0.00 H new ATOM 491 N ASP A 35 6.650 0.619 4.229 1.00 0.00 N ATOM 492 CA ASP A 35 6.616 -0.191 5.435 1.00 0.00 C ATOM 493 C ASP A 35 5.369 0.164 6.247 1.00 0.00 C ATOM 494 O ASP A 35 5.403 0.166 7.477 1.00 0.00 O ATOM 495 CB ASP A 35 7.841 0.076 6.312 1.00 0.00 C ATOM 496 CG ASP A 35 8.194 -1.049 7.290 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.459 -1.310 8.254 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.288 -1.678 7.024 1.00 0.00 O ATOM 0 H ASP A 35 5.914 1.323 4.167 1.00 0.00 H new ATOM 0 HA ASP A 35 6.606 -1.239 5.137 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.699 0.258 5.665 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.670 0.991 6.880 1.00 0.00 H new ATOM 504 N CYS A 36 4.295 0.454 5.527 1.00 0.00 N ATOM 505 CA CYS A 36 3.039 0.810 6.166 1.00 0.00 C ATOM 506 C CYS A 36 1.966 -0.175 5.695 1.00 0.00 C ATOM 507 O CYS A 36 1.894 -0.502 4.512 1.00 0.00 O ATOM 508 CB CYS A 36 2.647 2.260 5.876 1.00 0.00 C ATOM 509 SG CYS A 36 3.423 3.499 6.979 1.00 0.00 S ATOM 0 H CYS A 36 4.269 0.450 4.507 1.00 0.00 H new ATOM 0 HA CYS A 36 3.147 0.741 7.249 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.913 2.494 4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.564 2.352 5.955 1.00 0.00 H new ATOM 514 N PRO A 37 1.138 -0.632 6.672 1.00 0.00 N ATOM 515 CA PRO A 37 0.072 -1.573 6.370 1.00 0.00 C ATOM 516 C PRO A 37 -1.091 -0.874 5.662 1.00 0.00 C ATOM 517 O PRO A 37 -1.720 0.019 6.228 1.00 0.00 O ATOM 518 CB PRO A 37 -0.321 -2.167 7.713 1.00 0.00 C ATOM 519 CG PRO A 37 0.212 -1.206 8.764 1.00 0.00 C ATOM 520 CD PRO A 37 1.194 -0.267 8.085 1.00 0.00 C ATOM 0 HA PRO A 37 0.385 -2.356 5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.403 -2.272 7.792 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.106 -3.162 7.840 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.605 -0.642 9.215 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.703 -1.754 9.568 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.914 0.776 8.236 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.200 -0.389 8.486 1.00 0.00 H new ATOM 528 N LEU A 38 -1.341 -1.308 4.436 1.00 0.00 N ATOM 529 CA LEU A 38 -2.418 -0.736 3.646 1.00 0.00 C ATOM 530 C LEU A 38 -3.668 -1.608 3.788 1.00 0.00 C ATOM 531 O LEU A 38 -4.053 -2.304 2.850 1.00 0.00 O ATOM 532 CB LEU A 38 -1.971 -0.536 2.196 1.00 0.00 C ATOM 533 CG LEU A 38 -0.714 -1.299 1.771 1.00 0.00 C ATOM 534 CD1 LEU A 38 -1.034 -2.309 0.667 1.00 0.00 C ATOM 535 CD2 LEU A 38 0.399 -0.334 1.359 1.00 0.00 C ATOM 0 H LEU A 38 -0.817 -2.049 3.970 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.676 0.256 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.790 -0.831 1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.799 0.528 2.033 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.350 -1.864 2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.124 -2.838 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.771 -3.025 1.031 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.435 -1.785 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.281 -0.901 1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.060 0.276 0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.650 0.312 2.200 1.00 0.00 H new ATOM 547 N TYR A 39 -4.267 -1.539 4.968 1.00 0.00 N ATOM 548 CA TYR A 39 -5.466 -2.313 5.244 1.00 0.00 C ATOM 549 C TYR A 39 -5.829 -2.249 6.729 1.00 0.00 C ATOM 550 O TYR A 39 -5.333 -3.041 7.528 1.00 0.00 O ATOM 551 CB TYR A 39 -5.128 -3.759 4.876 1.00 0.00 C ATOM 552 CG TYR A 39 -5.916 -4.803 5.670 1.00 0.00 C ATOM 553 CD1 TYR A 39 -7.287 -4.887 5.530 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.258 -5.661 6.527 1.00 0.00 C ATOM 555 CE1 TYR A 39 -8.029 -5.870 6.275 1.00 0.00 C ATOM 556 CE2 TYR A 39 -5.998 -6.644 7.273 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.348 -6.699 7.111 1.00 0.00 C ATOM 558 OH TYR A 39 -8.049 -7.627 7.816 1.00 0.00 O ATOM 0 H TYR A 39 -3.945 -0.960 5.743 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.313 -1.925 4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.318 -3.907 3.813 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.062 -3.924 5.035 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.803 -4.215 4.861 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.186 -5.595 6.638 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.101 -5.947 6.173 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -5.494 -7.322 7.946 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.433 -8.150 8.371 1.00 0.00 H new ATOM 568 N PRO A 40 -6.715 -1.272 7.062 1.00 0.00 N ATOM 569 CA PRO A 40 -7.151 -1.095 8.437 1.00 0.00 C ATOM 570 C PRO A 40 -8.146 -2.183 8.842 1.00 0.00 C ATOM 571 O PRO A 40 -9.191 -2.341 8.212 1.00 0.00 O ATOM 572 CB PRO A 40 -7.748 0.303 8.482 1.00 0.00 C ATOM 573 CG PRO A 40 -8.047 0.675 7.039 1.00 0.00 C ATOM 574 CD PRO A 40 -7.323 -0.315 6.143 1.00 0.00 C ATOM 0 HA PRO A 40 -6.334 -1.189 9.153 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.655 0.321 9.086 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.052 1.011 8.932 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.120 0.645 6.852 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.715 1.692 6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.013 -0.808 5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.569 0.182 5.533 1.00 0.00 H new ATOM 582 N GLY A 41 -7.786 -2.908 9.891 1.00 0.00 N ATOM 583 CA GLY A 41 -8.636 -3.978 10.389 1.00 0.00 C ATOM 584 C GLY A 41 -8.150 -4.474 11.752 1.00 0.00 C ATOM 585 O GLY A 41 -8.919 -5.059 12.514 1.00 0.00 O ATOM 0 H GLY A 41 -6.918 -2.776 10.410 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.663 -3.623 10.472 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.641 -4.804 9.678 1.00 0.00 H new TER 589 GLY A 41