USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= 0.038 K(o=1,f=-1.1) USER MOD Set 1.2: A 20 SER OG : rot 169:sc= 0.993 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.19 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= -0.0445 (180deg=-0.131) USER MOD Single : A 10 SER OG : rot -170:sc= -1.47! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0978 USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= -0.175 (180deg=-0.883) USER MOD Single : A 19 HIS : no HD1:sc= -2.42! C(o=-2.4!,f=-5.2!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= -1.89! (180deg=-5.08!) USER MOD Single : A 31 THR OG1 : rot 69:sc= 1.1 USER MOD Single : A 34 THR OG1 : rot 105:sc= -0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.352 -5.767 -3.066 1.00 0.00 N ATOM 2 CA ARG A 1 1.170 -4.852 -4.229 1.00 0.00 C ATOM 3 C ARG A 1 2.513 -4.172 -4.525 1.00 0.00 C ATOM 4 O ARG A 1 3.149 -4.418 -5.530 1.00 0.00 O ATOM 5 CB ARG A 1 0.078 -3.796 -3.879 1.00 0.00 C ATOM 6 CG ARG A 1 -0.165 -2.756 -5.019 1.00 0.00 C ATOM 7 CD ARG A 1 -0.979 -3.357 -6.186 1.00 0.00 C ATOM 8 NE ARG A 1 -0.164 -4.389 -6.893 1.00 0.00 N ATOM 9 CZ ARG A 1 0.541 -4.060 -7.933 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.061 -3.505 -8.938 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.813 -4.296 -7.933 1.00 0.00 N ATOM 0 H1 ARG A 1 0.450 -6.238 -2.850 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.070 -6.483 -3.297 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.663 -5.219 -2.239 1.00 0.00 H new ATOM 0 HA ARG A 1 0.847 -5.403 -5.112 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.858 -4.310 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.371 -3.268 -2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.693 -1.892 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.794 -2.397 -5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.899 -3.803 -5.808 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.269 -2.570 -6.882 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.161 -5.353 -6.559 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.066 -3.336 -8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.471 -3.237 -9.766 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.250 -4.735 -7.123 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.379 -4.043 -8.743 1.00 0.00 H new ATOM 27 N SER A 2 2.938 -3.313 -3.642 1.00 0.00 N ATOM 28 CA SER A 2 4.237 -2.597 -3.848 1.00 0.00 C ATOM 29 C SER A 2 4.939 -2.366 -2.506 1.00 0.00 C ATOM 30 O SER A 2 4.929 -1.280 -1.957 1.00 0.00 O ATOM 31 CB SER A 2 3.943 -1.256 -4.550 1.00 0.00 C ATOM 32 OG SER A 2 3.284 -1.611 -5.764 1.00 0.00 O ATOM 0 H SER A 2 2.444 -3.072 -2.783 1.00 0.00 H new ATOM 0 HA SER A 2 4.902 -3.199 -4.467 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.313 -0.617 -3.931 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.862 -0.704 -4.747 1.00 0.00 H new ATOM 0 HG SER A 2 3.064 -0.799 -6.266 1.00 0.00 H new ATOM 38 N CYS A 3 5.533 -3.416 -2.017 1.00 0.00 N ATOM 39 CA CYS A 3 6.256 -3.334 -0.722 1.00 0.00 C ATOM 40 C CYS A 3 7.634 -3.960 -0.963 1.00 0.00 C ATOM 41 O CYS A 3 7.734 -5.099 -1.375 1.00 0.00 O ATOM 42 CB CYS A 3 5.392 -4.094 0.299 1.00 0.00 C ATOM 43 SG CYS A 3 5.171 -5.877 0.054 1.00 0.00 S ATOM 0 H CYS A 3 5.548 -4.333 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 3 6.413 -2.326 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.828 -3.943 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.405 -3.632 0.313 1.00 0.00 H new ATOM 48 N ILE A 4 8.676 -3.213 -0.714 1.00 0.00 N ATOM 49 CA ILE A 4 10.050 -3.746 -0.924 1.00 0.00 C ATOM 50 C ILE A 4 10.934 -3.188 0.161 1.00 0.00 C ATOM 51 O ILE A 4 10.540 -2.363 0.958 1.00 0.00 O ATOM 52 CB ILE A 4 10.588 -3.325 -2.351 1.00 0.00 C ATOM 53 CG1 ILE A 4 10.604 -1.769 -2.495 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.685 -3.950 -3.449 1.00 0.00 C ATOM 55 CD1 ILE A 4 11.204 -1.346 -3.863 1.00 0.00 C ATOM 0 H ILE A 4 8.633 -2.253 -0.373 1.00 0.00 H new ATOM 0 HA ILE A 4 10.046 -4.835 -0.879 1.00 0.00 H new ATOM 0 HB ILE A 4 11.608 -3.691 -2.466 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.590 -1.381 -2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.188 -1.331 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.055 -3.660 -4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.703 -5.036 -3.360 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.663 -3.593 -3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.204 -0.259 -3.940 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.226 -1.716 -3.942 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.603 -1.766 -4.669 1.00 0.00 H new ATOM 67 N ASP A 5 12.124 -3.684 0.131 1.00 0.00 N ATOM 68 CA ASP A 5 13.142 -3.282 1.118 1.00 0.00 C ATOM 69 C ASP A 5 14.385 -2.612 0.561 1.00 0.00 C ATOM 70 O ASP A 5 14.783 -2.862 -0.559 1.00 0.00 O ATOM 71 CB ASP A 5 13.537 -4.498 1.814 1.00 0.00 C ATOM 72 CG ASP A 5 14.305 -5.478 0.907 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.631 -6.136 0.131 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.516 -5.506 1.049 1.00 0.00 O ATOM 0 H ASP A 5 12.443 -4.369 -0.554 1.00 0.00 H new ATOM 0 HA ASP A 5 12.687 -2.523 1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.160 -4.236 2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.648 -4.992 2.206 1.00 0.00 H new ATOM 79 N THR A 6 14.948 -1.786 1.383 1.00 0.00 N ATOM 80 CA THR A 6 16.198 -1.057 1.005 1.00 0.00 C ATOM 81 C THR A 6 17.299 -2.045 1.467 1.00 0.00 C ATOM 82 O THR A 6 18.377 -2.134 0.912 1.00 0.00 O ATOM 83 CB THR A 6 16.192 0.276 1.775 1.00 0.00 C ATOM 84 OG1 THR A 6 15.123 0.973 1.144 1.00 0.00 O ATOM 85 CG2 THR A 6 17.418 1.136 1.479 1.00 0.00 C ATOM 0 H THR A 6 14.597 -1.575 2.317 1.00 0.00 H new ATOM 0 HA THR A 6 16.327 -0.798 -0.046 1.00 0.00 H new ATOM 0 HB THR A 6 16.139 0.099 2.849 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.018 1.855 1.558 1.00 0.00 H new ATOM 0 HG21 THR A 6 17.359 2.063 2.050 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.320 0.593 1.761 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.452 1.367 0.414 1.00 0.00 H new ATOM 93 N ILE A 7 16.943 -2.754 2.504 1.00 0.00 N ATOM 94 CA ILE A 7 17.761 -3.804 3.186 1.00 0.00 C ATOM 95 C ILE A 7 16.637 -4.701 3.723 1.00 0.00 C ATOM 96 O ILE A 7 15.608 -4.138 4.035 1.00 0.00 O ATOM 97 CB ILE A 7 18.604 -3.188 4.325 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.735 -2.385 5.290 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.684 -2.270 3.711 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.081 -3.265 6.391 1.00 0.00 C ATOM 0 H ILE A 7 16.031 -2.632 2.944 1.00 0.00 H new ATOM 0 HA ILE A 7 18.490 -4.317 2.559 1.00 0.00 H new ATOM 0 HB ILE A 7 19.070 -3.997 4.888 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.343 -1.614 5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 7 16.953 -1.875 4.728 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.284 -1.831 4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.327 -2.854 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.204 -1.476 3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.476 -2.638 7.046 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.448 -4.020 5.925 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.860 -3.755 6.976 1.00 0.00 H new ATOM 112 N PRO A 8 16.746 -5.998 3.844 1.00 0.00 N ATOM 113 CA PRO A 8 15.656 -6.801 4.413 1.00 0.00 C ATOM 114 C PRO A 8 16.174 -7.079 5.808 1.00 0.00 C ATOM 115 O PRO A 8 16.774 -6.280 6.500 1.00 0.00 O ATOM 116 CB PRO A 8 15.649 -7.964 3.473 1.00 0.00 C ATOM 117 CG PRO A 8 17.161 -8.313 3.363 1.00 0.00 C ATOM 118 CD PRO A 8 17.867 -6.910 3.474 1.00 0.00 C ATOM 0 HA PRO A 8 14.642 -6.412 4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.067 -8.799 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.221 -7.702 2.505 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.477 -8.986 4.160 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.392 -8.806 2.419 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.652 -6.912 4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.332 -6.617 2.533 1.00 0.00 H new ATOM 126 N LYS A 9 15.901 -8.304 6.105 1.00 0.00 N ATOM 127 CA LYS A 9 16.243 -9.002 7.354 1.00 0.00 C ATOM 128 C LYS A 9 17.542 -8.423 7.949 1.00 0.00 C ATOM 129 O LYS A 9 17.692 -8.221 9.136 1.00 0.00 O ATOM 130 CB LYS A 9 16.434 -10.426 6.951 1.00 0.00 C ATOM 131 CG LYS A 9 16.580 -11.367 8.181 1.00 0.00 C ATOM 132 CD LYS A 9 15.209 -11.740 8.802 1.00 0.00 C ATOM 133 CE LYS A 9 14.766 -13.140 8.311 1.00 0.00 C ATOM 134 NZ LYS A 9 14.724 -13.208 6.821 1.00 0.00 N ATOM 0 H LYS A 9 15.399 -8.908 5.455 1.00 0.00 H new ATOM 0 HA LYS A 9 15.473 -8.893 8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.586 -10.748 6.347 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.322 -10.509 6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 9 17.100 -12.277 7.880 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.198 -10.881 8.936 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.280 -11.733 9.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.462 -10.996 8.526 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.454 -13.895 8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.781 -13.374 8.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.265 -14.094 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.184 -12.399 6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.693 -13.178 6.445 1.00 0.00 H new ATOM 148 N SER A 10 18.438 -8.148 7.039 1.00 0.00 N ATOM 149 CA SER A 10 19.779 -7.606 7.413 1.00 0.00 C ATOM 150 C SER A 10 19.779 -6.593 8.529 1.00 0.00 C ATOM 151 O SER A 10 20.575 -6.672 9.445 1.00 0.00 O ATOM 152 CB SER A 10 20.406 -6.989 6.176 1.00 0.00 C ATOM 153 OG SER A 10 20.203 -8.010 5.208 1.00 0.00 O ATOM 0 H SER A 10 18.296 -8.278 6.037 1.00 0.00 H new ATOM 0 HA SER A 10 20.351 -8.451 7.796 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.920 -6.055 5.894 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.463 -6.767 6.321 1.00 0.00 H new ATOM 0 HG SER A 10 20.707 -7.795 4.395 1.00 0.00 H new ATOM 159 N ARG A 11 18.885 -5.666 8.407 1.00 0.00 N ATOM 160 CA ARG A 11 18.801 -4.618 9.458 1.00 0.00 C ATOM 161 C ARG A 11 17.335 -4.587 9.890 1.00 0.00 C ATOM 162 O ARG A 11 16.882 -3.630 10.489 1.00 0.00 O ATOM 163 CB ARG A 11 19.274 -3.275 8.836 1.00 0.00 C ATOM 164 CG ARG A 11 20.477 -3.510 7.857 1.00 0.00 C ATOM 165 CD ARG A 11 20.985 -2.192 7.252 1.00 0.00 C ATOM 166 NE ARG A 11 21.553 -1.339 8.342 1.00 0.00 N ATOM 167 CZ ARG A 11 22.826 -1.094 8.374 1.00 0.00 C ATOM 168 NH1 ARG A 11 23.256 -0.049 7.738 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.568 -1.918 9.043 1.00 0.00 N ATOM 0 H ARG A 11 18.217 -5.583 7.641 1.00 0.00 H new ATOM 0 HA ARG A 11 19.431 -4.807 10.327 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.449 -2.806 8.300 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.572 -2.587 9.627 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.290 -4.002 8.391 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.168 -4.182 7.057 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.745 -2.393 6.497 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.170 -1.669 6.752 1.00 0.00 H new ATOM 0 HE ARG A 11 20.940 -0.951 9.059 1.00 0.00 H new ATOM 0 HH11 ARG A 11 22.599 0.548 7.235 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.251 0.176 7.741 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.145 -2.717 9.515 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.575 -1.768 9.098 1.00 0.00 H new ATOM 183 N CYS A 12 16.678 -5.667 9.558 1.00 0.00 N ATOM 184 CA CYS A 12 15.255 -5.897 9.842 1.00 0.00 C ATOM 185 C CYS A 12 15.078 -7.152 10.687 1.00 0.00 C ATOM 186 O CYS A 12 15.225 -8.273 10.237 1.00 0.00 O ATOM 187 CB CYS A 12 14.580 -6.100 8.606 1.00 0.00 C ATOM 188 SG CYS A 12 14.500 -4.733 7.422 1.00 0.00 S ATOM 0 H CYS A 12 17.117 -6.445 9.066 1.00 0.00 H new ATOM 0 HA CYS A 12 14.854 -5.038 10.380 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.055 -6.943 8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.557 -6.400 8.834 1.00 0.00 H new ATOM 193 N THR A 13 14.744 -6.914 11.905 1.00 0.00 N ATOM 194 CA THR A 13 14.546 -8.009 12.873 1.00 0.00 C ATOM 195 C THR A 13 13.357 -7.535 13.665 1.00 0.00 C ATOM 196 O THR A 13 13.193 -6.342 13.743 1.00 0.00 O ATOM 197 CB THR A 13 15.899 -8.087 13.621 1.00 0.00 C ATOM 198 OG1 THR A 13 15.996 -6.869 14.362 1.00 0.00 O ATOM 199 CG2 THR A 13 17.038 -7.910 12.565 1.00 0.00 C ATOM 0 H THR A 13 14.595 -5.979 12.285 1.00 0.00 H new ATOM 0 HA THR A 13 14.327 -9.017 12.520 1.00 0.00 H new ATOM 0 HB THR A 13 15.969 -9.007 14.201 1.00 0.00 H new ATOM 0 HG1 THR A 13 16.838 -6.857 14.863 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.007 -7.960 13.063 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.971 -8.704 11.821 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.932 -6.942 12.074 1.00 0.00 H new ATOM 207 N ALA A 14 12.563 -8.400 14.234 1.00 0.00 N ATOM 208 CA ALA A 14 11.366 -7.943 15.024 1.00 0.00 C ATOM 209 C ALA A 14 11.658 -6.686 15.840 1.00 0.00 C ATOM 210 O ALA A 14 10.798 -5.863 16.074 1.00 0.00 O ATOM 211 CB ALA A 14 10.927 -9.083 15.965 1.00 0.00 C ATOM 0 H ALA A 14 12.686 -9.412 14.190 1.00 0.00 H new ATOM 0 HA ALA A 14 10.571 -7.694 14.321 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.060 -8.764 16.543 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.666 -9.962 15.375 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.744 -9.330 16.643 1.00 0.00 H new ATOM 217 N PHE A 15 12.886 -6.566 16.244 1.00 0.00 N ATOM 218 CA PHE A 15 13.291 -5.378 17.046 1.00 0.00 C ATOM 219 C PHE A 15 13.332 -4.189 16.071 1.00 0.00 C ATOM 220 O PHE A 15 12.673 -3.188 16.249 1.00 0.00 O ATOM 221 CB PHE A 15 14.676 -5.661 17.652 1.00 0.00 C ATOM 222 CG PHE A 15 15.084 -4.540 18.614 1.00 0.00 C ATOM 223 CD1 PHE A 15 15.690 -3.384 18.149 1.00 0.00 C ATOM 224 CD2 PHE A 15 14.854 -4.682 19.969 1.00 0.00 C ATOM 225 CE1 PHE A 15 16.059 -2.391 19.032 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.223 -3.689 20.849 1.00 0.00 C ATOM 227 CZ PHE A 15 15.826 -2.542 20.383 1.00 0.00 C ATOM 0 H PHE A 15 13.630 -7.238 16.055 1.00 0.00 H new ATOM 0 HA PHE A 15 12.603 -5.159 17.863 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.659 -6.614 18.181 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.415 -5.752 16.856 1.00 0.00 H new ATOM 0 HD1 PHE A 15 15.874 -3.260 17.092 1.00 0.00 H new ATOM 0 HD2 PHE A 15 14.381 -5.579 20.341 1.00 0.00 H new ATOM 0 HE1 PHE A 15 16.532 -1.492 18.664 1.00 0.00 H new ATOM 0 HE2 PHE A 15 15.039 -3.810 21.906 1.00 0.00 H new ATOM 0 HZ PHE A 15 16.115 -1.763 21.073 1.00 0.00 H new ATOM 237 N GLN A 16 14.093 -4.327 15.025 1.00 0.00 N ATOM 238 CA GLN A 16 14.193 -3.209 14.033 1.00 0.00 C ATOM 239 C GLN A 16 12.903 -3.014 13.248 1.00 0.00 C ATOM 240 O GLN A 16 12.658 -1.977 12.674 1.00 0.00 O ATOM 241 CB GLN A 16 15.309 -3.525 13.076 1.00 0.00 C ATOM 242 CG GLN A 16 16.613 -3.604 13.845 1.00 0.00 C ATOM 243 CD GLN A 16 17.105 -2.173 14.022 1.00 0.00 C ATOM 244 OE1 GLN A 16 17.025 -1.581 15.078 1.00 0.00 O ATOM 245 NE2 GLN A 16 17.617 -1.577 12.987 1.00 0.00 N ATOM 0 H GLN A 16 14.648 -5.155 14.809 1.00 0.00 H new ATOM 0 HA GLN A 16 14.385 -2.285 14.579 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.113 -4.470 12.569 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.373 -2.757 12.305 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.463 -4.084 14.812 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.346 -4.201 13.303 1.00 0.00 H new ATOM 0 HE21 GLN A 16 17.687 -2.070 12.097 1.00 0.00 H new ATOM 0 HE22 GLN A 16 17.949 -0.616 13.065 1.00 0.00 H new ATOM 254 N CYS A 17 12.114 -4.038 13.256 1.00 0.00 N ATOM 255 CA CYS A 17 10.816 -4.007 12.528 1.00 0.00 C ATOM 256 C CYS A 17 9.673 -3.516 13.420 1.00 0.00 C ATOM 257 O CYS A 17 8.778 -2.857 12.938 1.00 0.00 O ATOM 258 CB CYS A 17 10.556 -5.435 12.014 1.00 0.00 C ATOM 259 SG CYS A 17 11.952 -6.188 11.135 1.00 0.00 S ATOM 0 H CYS A 17 12.311 -4.913 13.742 1.00 0.00 H new ATOM 0 HA CYS A 17 10.865 -3.302 11.698 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.292 -6.069 12.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.693 -5.416 11.349 1.00 0.00 H new ATOM 264 N LYS A 18 9.695 -3.829 14.685 1.00 0.00 N ATOM 265 CA LYS A 18 8.581 -3.356 15.567 1.00 0.00 C ATOM 266 C LYS A 18 9.020 -2.062 16.271 1.00 0.00 C ATOM 267 O LYS A 18 8.215 -1.200 16.554 1.00 0.00 O ATOM 268 CB LYS A 18 8.274 -4.505 16.573 1.00 0.00 C ATOM 269 CG LYS A 18 6.772 -4.579 16.983 1.00 0.00 C ATOM 270 CD LYS A 18 6.299 -3.330 17.759 1.00 0.00 C ATOM 271 CE LYS A 18 4.848 -3.553 18.226 1.00 0.00 C ATOM 272 NZ LYS A 18 4.761 -4.769 19.094 1.00 0.00 N ATOM 0 H LYS A 18 10.419 -4.381 15.144 1.00 0.00 H new ATOM 0 HA LYS A 18 7.675 -3.126 15.007 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.570 -5.456 16.130 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.882 -4.368 17.468 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.162 -4.697 16.088 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.611 -5.465 17.598 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.948 -3.151 18.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.359 -2.446 17.124 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.498 -2.680 18.776 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.194 -3.668 17.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.949 -4.679 19.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.639 -5.613 18.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.635 -4.862 19.650 1.00 0.00 H new ATOM 286 N HIS A 19 10.292 -1.943 16.558 1.00 0.00 N ATOM 287 CA HIS A 19 10.821 -0.738 17.236 1.00 0.00 C ATOM 288 C HIS A 19 11.370 0.332 16.288 1.00 0.00 C ATOM 289 O HIS A 19 10.977 1.483 16.370 1.00 0.00 O ATOM 290 CB HIS A 19 11.934 -1.164 18.181 1.00 0.00 C ATOM 291 CG HIS A 19 11.504 -2.211 19.128 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.388 -2.796 19.015 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.112 -2.766 20.232 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.287 -3.647 19.954 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.325 -3.684 20.750 1.00 0.00 N ATOM 0 H HIS A 19 10.995 -2.650 16.343 1.00 0.00 H new ATOM 0 HA HIS A 19 9.979 -0.284 17.759 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.779 -1.531 17.599 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.284 -0.296 18.739 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.084 -2.490 20.613 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.423 -4.282 20.083 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.484 -4.275 21.566 1.00 0.00 H new ATOM 303 N SER A 20 12.253 -0.033 15.396 1.00 0.00 N ATOM 304 CA SER A 20 12.797 1.000 14.490 1.00 0.00 C ATOM 305 C SER A 20 11.769 1.256 13.378 1.00 0.00 C ATOM 306 O SER A 20 11.843 0.791 12.267 1.00 0.00 O ATOM 307 CB SER A 20 14.169 0.436 14.027 1.00 0.00 C ATOM 308 OG SER A 20 14.782 0.061 15.260 1.00 0.00 O ATOM 0 H SER A 20 12.609 -0.979 15.262 1.00 0.00 H new ATOM 0 HA SER A 20 12.966 1.979 14.937 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.052 -0.416 13.357 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.756 1.184 13.493 1.00 0.00 H new ATOM 0 HG SER A 20 15.583 -0.474 15.078 1.00 0.00 H new ATOM 314 N MET A 21 10.777 2.025 13.705 1.00 0.00 N ATOM 315 CA MET A 21 9.684 2.378 12.734 1.00 0.00 C ATOM 316 C MET A 21 10.183 2.659 11.318 1.00 0.00 C ATOM 317 O MET A 21 9.693 2.078 10.378 1.00 0.00 O ATOM 318 CB MET A 21 8.956 3.606 13.288 1.00 0.00 C ATOM 319 CG MET A 21 8.282 3.245 14.621 1.00 0.00 C ATOM 320 SD MET A 21 7.945 4.635 15.725 1.00 0.00 S ATOM 321 CE MET A 21 9.598 4.703 16.466 1.00 0.00 C ATOM 0 H MET A 21 10.665 2.441 14.629 1.00 0.00 H new ATOM 0 HA MET A 21 9.022 1.517 12.642 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.661 4.424 13.435 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.210 3.953 12.573 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.341 2.738 14.407 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.916 2.531 15.147 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.635 5.508 17.200 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.816 3.754 16.956 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.338 4.888 15.688 1.00 0.00 H new ATOM 331 N LYS A 22 11.139 3.533 11.176 1.00 0.00 N ATOM 332 CA LYS A 22 11.658 3.839 9.797 1.00 0.00 C ATOM 333 C LYS A 22 12.227 2.581 9.135 1.00 0.00 C ATOM 334 O LYS A 22 12.208 2.411 7.926 1.00 0.00 O ATOM 335 CB LYS A 22 12.751 4.923 9.908 1.00 0.00 C ATOM 336 CG LYS A 22 12.132 6.206 10.504 1.00 0.00 C ATOM 337 CD LYS A 22 13.216 7.288 10.659 1.00 0.00 C ATOM 338 CE LYS A 22 12.555 8.570 11.202 1.00 0.00 C ATOM 339 NZ LYS A 22 13.574 9.652 11.309 1.00 0.00 N ATOM 0 H LYS A 22 11.583 4.046 11.937 1.00 0.00 H new ATOM 0 HA LYS A 22 10.838 4.199 9.176 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.567 4.571 10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.175 5.131 8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.333 6.569 9.857 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.683 5.987 11.473 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.996 6.947 11.339 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.694 7.486 9.699 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.747 8.882 10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.111 8.377 12.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.126 10.516 11.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.331 9.353 11.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.977 9.843 10.370 1.00 0.00 H new ATOM 353 N TYR A 23 12.722 1.722 9.983 1.00 0.00 N ATOM 354 CA TYR A 23 13.307 0.455 9.471 1.00 0.00 C ATOM 355 C TYR A 23 12.097 -0.285 8.932 1.00 0.00 C ATOM 356 O TYR A 23 12.094 -0.736 7.809 1.00 0.00 O ATOM 357 CB TYR A 23 14.017 -0.247 10.667 1.00 0.00 C ATOM 358 CG TYR A 23 15.451 0.296 10.726 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.701 1.571 11.203 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.509 -0.476 10.302 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.988 2.062 11.253 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.795 0.014 10.350 1.00 0.00 C ATOM 363 CZ TYR A 23 18.038 1.285 10.828 1.00 0.00 C ATOM 364 OH TYR A 23 19.320 1.781 10.885 1.00 0.00 O ATOM 0 H TYR A 23 12.746 1.841 10.996 1.00 0.00 H new ATOM 0 HA TYR A 23 14.064 0.543 8.692 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.490 -0.044 11.600 1.00 0.00 H new ATOM 0 HB3 TYR A 23 14.020 -1.329 10.531 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.880 2.187 11.539 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.329 -1.473 9.929 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.171 3.059 11.627 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.617 -0.599 10.012 1.00 0.00 H new ATOM 0 HH TYR A 23 19.947 1.107 10.549 1.00 0.00 H new ATOM 374 N ARG A 24 11.081 -0.359 9.738 1.00 0.00 N ATOM 375 CA ARG A 24 9.832 -1.058 9.324 1.00 0.00 C ATOM 376 C ARG A 24 9.181 -0.373 8.094 1.00 0.00 C ATOM 377 O ARG A 24 9.051 -0.968 7.050 1.00 0.00 O ATOM 378 CB ARG A 24 8.874 -1.032 10.559 1.00 0.00 C ATOM 379 CG ARG A 24 7.697 -2.022 10.492 1.00 0.00 C ATOM 380 CD ARG A 24 6.610 -1.603 9.516 1.00 0.00 C ATOM 381 NE ARG A 24 5.747 -0.557 10.122 1.00 0.00 N ATOM 382 CZ ARG A 24 4.535 -0.873 10.456 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.370 -1.827 11.315 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.559 -0.221 9.910 1.00 0.00 N ATOM 0 H ARG A 24 11.059 0.038 10.677 1.00 0.00 H new ATOM 0 HA ARG A 24 10.047 -2.083 9.020 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.456 -1.244 11.456 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.475 -0.024 10.669 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.074 -3.004 10.205 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.262 -2.126 11.486 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.062 -1.225 8.599 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.006 -2.468 9.241 1.00 0.00 H new ATOM 0 HE ARG A 24 6.100 0.388 10.272 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.181 -2.306 11.708 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.429 -2.100 11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.754 0.519 9.236 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.595 -0.448 10.154 1.00 0.00 H new ATOM 398 N LEU A 25 8.805 0.869 8.187 1.00 0.00 N ATOM 399 CA LEU A 25 8.155 1.567 7.053 1.00 0.00 C ATOM 400 C LEU A 25 9.010 2.063 5.877 1.00 0.00 C ATOM 401 O LEU A 25 8.440 2.519 4.905 1.00 0.00 O ATOM 402 CB LEU A 25 7.419 2.727 7.690 1.00 0.00 C ATOM 403 CG LEU A 25 6.211 2.288 8.561 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.487 2.558 10.060 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.951 3.072 8.142 1.00 0.00 C ATOM 0 H LEU A 25 8.925 1.441 9.023 1.00 0.00 H new ATOM 0 HA LEU A 25 7.541 0.822 6.546 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.115 3.294 8.308 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.068 3.399 6.907 1.00 0.00 H new ATOM 0 HG LEU A 25 6.057 1.219 8.411 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.627 2.243 10.651 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.368 1.999 10.374 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.660 3.623 10.212 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.107 2.760 8.757 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.124 4.139 8.279 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.730 2.872 7.094 1.00 0.00 H new ATOM 417 N SER A 26 10.307 1.985 5.955 1.00 0.00 N ATOM 418 CA SER A 26 11.117 2.473 4.785 1.00 0.00 C ATOM 419 C SER A 26 12.082 1.424 4.265 1.00 0.00 C ATOM 420 O SER A 26 12.205 1.168 3.082 1.00 0.00 O ATOM 421 CB SER A 26 11.915 3.695 5.200 1.00 0.00 C ATOM 422 OG SER A 26 10.909 4.534 5.745 1.00 0.00 O ATOM 0 H SER A 26 10.836 1.619 6.746 1.00 0.00 H new ATOM 0 HA SER A 26 10.414 2.710 3.986 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.684 3.451 5.933 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.419 4.160 4.353 1.00 0.00 H new ATOM 0 HG SER A 26 11.314 5.371 6.055 1.00 0.00 H new ATOM 428 N PHE A 27 12.762 0.843 5.199 1.00 0.00 N ATOM 429 CA PHE A 27 13.757 -0.203 4.845 1.00 0.00 C ATOM 430 C PHE A 27 13.235 -1.623 4.664 1.00 0.00 C ATOM 431 O PHE A 27 13.672 -2.288 3.752 1.00 0.00 O ATOM 432 CB PHE A 27 14.839 -0.257 5.917 1.00 0.00 C ATOM 433 CG PHE A 27 15.643 1.074 6.004 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.127 2.185 6.648 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.899 1.189 5.437 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.829 3.372 6.730 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.610 2.373 5.515 1.00 0.00 C ATOM 438 CZ PHE A 27 17.078 3.468 6.162 1.00 0.00 C ATOM 0 H PHE A 27 12.676 1.044 6.195 1.00 0.00 H new ATOM 0 HA PHE A 27 14.117 0.111 3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.381 -0.468 6.884 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.522 -1.079 5.702 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.148 2.122 7.099 1.00 0.00 H new ATOM 0 HD2 PHE A 27 17.331 0.342 4.926 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.398 4.222 7.239 1.00 0.00 H new ATOM 0 HE2 PHE A 27 18.590 2.440 5.065 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.636 4.391 6.222 1.00 0.00 H new ATOM 448 N CYS A 28 12.341 -2.040 5.511 1.00 0.00 N ATOM 449 CA CYS A 28 11.749 -3.394 5.481 1.00 0.00 C ATOM 450 C CYS A 28 10.377 -3.535 4.919 1.00 0.00 C ATOM 451 O CYS A 28 9.816 -4.607 5.086 1.00 0.00 O ATOM 452 CB CYS A 28 11.714 -3.873 6.898 1.00 0.00 C ATOM 453 SG CYS A 28 13.060 -3.459 8.029 1.00 0.00 S ATOM 0 H CYS A 28 11.980 -1.457 6.266 1.00 0.00 H new ATOM 0 HA CYS A 28 12.376 -3.971 4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 28 10.791 -3.500 7.343 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.638 -4.960 6.870 1.00 0.00 H new ATOM 458 N ARG A 29 9.846 -2.538 4.276 1.00 0.00 N ATOM 459 CA ARG A 29 8.466 -2.692 3.733 1.00 0.00 C ATOM 460 C ARG A 29 8.269 -4.041 3.045 1.00 0.00 C ATOM 461 O ARG A 29 7.153 -4.488 2.943 1.00 0.00 O ATOM 462 CB ARG A 29 8.190 -1.566 2.736 1.00 0.00 C ATOM 463 CG ARG A 29 8.641 -0.182 3.262 1.00 0.00 C ATOM 464 CD ARG A 29 8.153 0.889 2.274 1.00 0.00 C ATOM 465 NE ARG A 29 6.669 0.756 2.175 1.00 0.00 N ATOM 466 CZ ARG A 29 6.074 0.767 1.030 1.00 0.00 C ATOM 467 NH1 ARG A 29 5.997 1.907 0.429 1.00 0.00 N ATOM 468 NH2 ARG A 29 5.596 -0.343 0.561 1.00 0.00 N ATOM 0 H ARG A 29 10.294 -1.638 4.103 1.00 0.00 H new ATOM 0 HA ARG A 29 7.768 -2.643 4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.705 -1.780 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.123 -1.536 2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.229 0.000 4.254 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.726 -0.146 3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.428 1.885 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.617 0.752 1.298 1.00 0.00 H new ATOM 0 HE ARG A 29 6.117 0.655 3.026 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.396 2.740 0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.537 1.975 -0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.693 -1.206 1.095 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.123 -0.353 -0.342 1.00 0.00 H new ATOM 482 N LYS A 30 9.342 -4.659 2.613 1.00 0.00 N ATOM 483 CA LYS A 30 9.256 -5.980 1.925 1.00 0.00 C ATOM 484 C LYS A 30 8.468 -6.989 2.730 1.00 0.00 C ATOM 485 O LYS A 30 8.063 -7.979 2.158 1.00 0.00 O ATOM 486 CB LYS A 30 10.680 -6.533 1.655 1.00 0.00 C ATOM 487 CG LYS A 30 11.565 -6.667 2.934 1.00 0.00 C ATOM 488 CD LYS A 30 11.236 -7.857 3.857 1.00 0.00 C ATOM 489 CE LYS A 30 11.258 -9.209 3.099 1.00 0.00 C ATOM 490 NZ LYS A 30 10.837 -10.308 4.022 1.00 0.00 N ATOM 0 H LYS A 30 10.289 -4.294 2.712 1.00 0.00 H new ATOM 0 HA LYS A 30 8.733 -5.821 0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.595 -7.511 1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.184 -5.878 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.607 -6.749 2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.476 -5.748 3.512 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.955 -7.889 4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.252 -7.708 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.589 -9.166 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.259 -9.406 2.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.605 -11.005 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.626 -9.912 4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.987 -10.773 3.644 1.00 0.00 H new ATOM 504 N THR A 31 8.294 -6.753 4.009 1.00 0.00 N ATOM 505 CA THR A 31 7.496 -7.716 4.861 1.00 0.00 C ATOM 506 C THR A 31 7.691 -7.429 6.324 1.00 0.00 C ATOM 507 O THR A 31 6.770 -7.527 7.112 1.00 0.00 O ATOM 508 CB THR A 31 7.894 -9.210 4.549 1.00 0.00 C ATOM 509 OG1 THR A 31 6.866 -9.678 3.688 1.00 0.00 O ATOM 510 CG2 THR A 31 7.845 -10.206 5.726 1.00 0.00 C ATOM 0 H THR A 31 8.664 -5.942 4.505 1.00 0.00 H new ATOM 0 HA THR A 31 6.443 -7.577 4.615 1.00 0.00 H new ATOM 0 HB THR A 31 8.922 -9.181 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.933 -9.225 2.822 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.141 -11.196 5.378 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.528 -9.878 6.509 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.831 -10.249 6.124 1.00 0.00 H new ATOM 518 N CYS A 32 8.884 -7.061 6.687 1.00 0.00 N ATOM 519 CA CYS A 32 9.093 -6.767 8.151 1.00 0.00 C ATOM 520 C CYS A 32 8.423 -5.424 8.408 1.00 0.00 C ATOM 521 O CYS A 32 7.929 -5.087 9.467 1.00 0.00 O ATOM 522 CB CYS A 32 10.554 -6.608 8.453 1.00 0.00 C ATOM 523 SG CYS A 32 11.200 -7.559 9.852 1.00 0.00 S ATOM 0 H CYS A 32 9.695 -6.951 6.078 1.00 0.00 H new ATOM 0 HA CYS A 32 8.691 -7.574 8.763 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.118 -6.886 7.563 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.751 -5.552 8.639 1.00 0.00 H new ATOM 528 N GLY A 33 8.495 -4.737 7.310 1.00 0.00 N ATOM 529 CA GLY A 33 7.986 -3.385 7.139 1.00 0.00 C ATOM 530 C GLY A 33 6.543 -3.124 6.776 1.00 0.00 C ATOM 531 O GLY A 33 6.205 -1.960 6.760 1.00 0.00 O ATOM 0 H GLY A 33 8.927 -5.108 6.463 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.179 -2.854 8.071 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.597 -2.912 6.370 1.00 0.00 H new ATOM 535 N THR A 34 5.783 -4.150 6.483 1.00 0.00 N ATOM 536 CA THR A 34 4.324 -4.084 6.122 1.00 0.00 C ATOM 537 C THR A 34 3.957 -4.421 4.679 1.00 0.00 C ATOM 538 O THR A 34 3.918 -3.564 3.816 1.00 0.00 O ATOM 539 CB THR A 34 3.756 -2.689 6.403 1.00 0.00 C ATOM 540 OG1 THR A 34 3.960 -2.458 7.787 1.00 0.00 O ATOM 541 CG2 THR A 34 2.238 -2.555 6.286 1.00 0.00 C ATOM 0 H THR A 34 6.144 -5.104 6.479 1.00 0.00 H new ATOM 0 HA THR A 34 3.892 -4.862 6.751 1.00 0.00 H new ATOM 0 HB THR A 34 4.237 -2.026 5.684 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.702 -1.829 7.908 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.945 -1.528 6.505 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.927 -2.813 5.274 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.758 -3.229 6.996 1.00 0.00 H new ATOM 549 N CYS A 35 3.704 -5.680 4.486 1.00 0.00 N ATOM 550 CA CYS A 35 3.302 -6.224 3.153 1.00 0.00 C ATOM 551 C CYS A 35 1.932 -6.904 3.335 1.00 0.00 C ATOM 552 O CYS A 35 1.652 -7.300 4.458 1.00 0.00 O ATOM 553 CB CYS A 35 4.273 -7.281 2.644 1.00 0.00 C ATOM 554 SG CYS A 35 5.769 -6.730 1.792 1.00 0.00 S ATOM 555 OXT CYS A 35 1.242 -6.990 2.336 1.00 0.00 O ATOM 0 H CYS A 35 3.760 -6.384 5.222 1.00 0.00 H new ATOM 0 HA CYS A 35 3.284 -5.404 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.580 -7.888 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.726 -7.936 1.966 1.00 0.00 H new TER 560 CYS A 35