USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -151:sc= -2.22! USER MOD Set 1.2: A 39 CYS SG : rot 106:sc= -1.11 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -6.26! C(o=-15!,f=-15!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.05! C(o=-15!,f=-14!) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -136:sc= -0.308 (180deg=-1.33) USER MOD Single : A 30 LYS NZ :NH3+ -153:sc= -0.383 (180deg=-1.62!) USER MOD Single : A 31 THR OG1 : rot 141:sc= -3.59! USER MOD Single : A 40 THR OG1 : rot -56:sc= 1.28 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.009) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -7.63! K(o=-7.6!,f=-3.2) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.788 7.235 6.101 1.00 0.00 N ATOM 93 CA ILE A 20 -5.367 6.811 5.951 1.00 0.00 C ATOM 94 C ILE A 20 -5.008 6.761 4.468 1.00 0.00 C ATOM 95 O ILE A 20 -4.081 7.404 4.018 1.00 0.00 O ATOM 96 CB ILE A 20 -5.175 5.423 6.567 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.026 5.294 7.834 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.700 5.226 6.924 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.889 6.561 8.681 1.00 0.00 C ATOM 0 HA ILE A 20 -4.721 7.525 6.462 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.484 4.665 5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.071 5.135 7.567 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.708 4.425 8.410 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.561 4.238 7.363 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.093 5.312 6.023 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.394 5.988 7.641 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.496 6.464 9.581 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.845 6.700 8.961 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.228 7.422 8.105 1.00 0.00 H new ATOM 111 N ASP A 21 -5.738 6.000 3.706 1.00 0.00 N ATOM 112 CA ASP A 21 -5.447 5.903 2.249 1.00 0.00 C ATOM 113 C ASP A 21 -5.705 7.258 1.589 1.00 0.00 C ATOM 114 O ASP A 21 -5.320 7.495 0.461 1.00 0.00 O ATOM 115 CB ASP A 21 -6.354 4.845 1.617 1.00 0.00 C ATOM 116 CG ASP A 21 -5.686 3.472 1.717 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.436 3.037 2.830 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.435 2.879 0.681 1.00 0.00 O ATOM 0 H ASP A 21 -6.526 5.439 4.029 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.405 5.620 2.103 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.319 4.829 2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.546 5.092 0.573 1.00 0.00 H new ATOM 123 N LYS A 22 -6.356 8.151 2.284 1.00 0.00 N ATOM 124 CA LYS A 22 -6.639 9.491 1.697 1.00 0.00 C ATOM 125 C LYS A 22 -5.419 10.397 1.883 1.00 0.00 C ATOM 126 O LYS A 22 -5.468 11.581 1.612 1.00 0.00 O ATOM 127 CB LYS A 22 -7.848 10.112 2.404 1.00 0.00 C ATOM 128 CG LYS A 22 -8.620 10.991 1.417 1.00 0.00 C ATOM 129 CD LYS A 22 -9.631 11.847 2.181 1.00 0.00 C ATOM 130 CE LYS A 22 -9.743 13.220 1.516 1.00 0.00 C ATOM 131 NZ LYS A 22 -11.141 13.431 1.042 1.00 0.00 N ATOM 0 H LYS A 22 -6.704 8.010 3.232 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.854 9.385 0.634 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.497 9.328 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.519 10.706 3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.930 11.629 0.865 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.134 10.369 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.604 11.356 2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.318 11.958 3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.466 14.002 2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.049 13.287 0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.217 14.364 0.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.390 12.692 0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.793 13.384 1.851 1.00 0.00 H new ATOM 145 N TYR A 23 -4.325 9.853 2.341 1.00 0.00 N ATOM 146 CA TYR A 23 -3.107 10.685 2.540 1.00 0.00 C ATOM 147 C TYR A 23 -1.878 9.779 2.631 1.00 0.00 C ATOM 148 O TYR A 23 -0.932 10.067 3.336 1.00 0.00 O ATOM 149 CB TYR A 23 -3.245 11.488 3.837 1.00 0.00 C ATOM 150 CG TYR A 23 -4.067 12.727 3.576 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.706 13.603 2.546 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.190 13.002 4.367 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.468 14.752 2.305 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.952 14.151 4.126 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.590 15.027 3.095 1.00 0.00 C ATOM 156 OH TYR A 23 -6.341 16.160 2.857 1.00 0.00 O ATOM 0 H TYR A 23 -4.223 8.868 2.586 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.993 11.368 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.720 10.879 4.606 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.260 11.765 4.213 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.839 13.392 1.937 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.468 12.327 5.163 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.190 15.427 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.819 14.362 4.735 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.085 16.199 3.494 1.00 0.00 H new ATOM 166 N VAL A 24 -1.887 8.680 1.925 1.00 0.00 N ATOM 167 CA VAL A 24 -0.721 7.755 1.972 1.00 0.00 C ATOM 168 C VAL A 24 -0.252 7.441 0.547 1.00 0.00 C ATOM 169 O VAL A 24 -1.015 6.984 -0.281 1.00 0.00 O ATOM 170 CB VAL A 24 -1.138 6.461 2.678 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.964 5.591 1.727 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.112 5.694 3.115 1.00 0.00 C ATOM 0 H VAL A 24 -2.652 8.384 1.318 1.00 0.00 H new ATOM 0 HA VAL A 24 0.098 8.223 2.519 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.741 6.708 3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.257 4.673 2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.856 6.135 1.418 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.368 5.345 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.183 4.773 3.618 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.715 5.452 2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.696 6.310 3.799 1.00 0.00 H new ATOM 182 N LYS A 25 0.997 7.679 0.257 1.00 0.00 N ATOM 183 CA LYS A 25 1.513 7.391 -1.111 1.00 0.00 C ATOM 184 C LYS A 25 2.557 6.274 -1.036 1.00 0.00 C ATOM 185 O LYS A 25 3.648 6.466 -0.537 1.00 0.00 O ATOM 186 CB LYS A 25 2.155 8.652 -1.694 1.00 0.00 C ATOM 187 CG LYS A 25 1.418 9.059 -2.971 1.00 0.00 C ATOM 188 CD LYS A 25 1.982 8.275 -4.158 1.00 0.00 C ATOM 189 CE LYS A 25 2.190 9.221 -5.342 1.00 0.00 C ATOM 190 NZ LYS A 25 3.641 9.285 -5.677 1.00 0.00 N ATOM 0 H LYS A 25 1.683 8.061 0.908 1.00 0.00 H new ATOM 0 HA LYS A 25 0.688 7.077 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.116 9.462 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.207 8.469 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.351 8.863 -2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.530 10.130 -3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.927 7.807 -3.882 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.298 7.473 -4.436 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.622 8.872 -6.204 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.818 10.216 -5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.783 9.928 -6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.172 9.637 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.981 8.335 -5.928 1.00 0.00 H new ATOM 204 N GLU A 26 2.230 5.109 -1.524 1.00 0.00 N ATOM 205 CA GLU A 26 3.204 3.982 -1.476 1.00 0.00 C ATOM 206 C GLU A 26 3.830 3.784 -2.857 1.00 0.00 C ATOM 207 O GLU A 26 3.145 3.736 -3.860 1.00 0.00 O ATOM 208 CB GLU A 26 2.479 2.699 -1.056 1.00 0.00 C ATOM 209 CG GLU A 26 3.452 1.519 -1.109 1.00 0.00 C ATOM 210 CD GLU A 26 2.687 0.243 -1.463 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.926 0.276 -2.416 1.00 0.00 O ATOM 212 OE2 GLU A 26 2.876 -0.748 -0.775 1.00 0.00 O ATOM 0 H GLU A 26 1.331 4.889 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 26 3.987 4.212 -0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.079 2.809 -0.048 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.632 2.515 -1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.229 1.707 -1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.951 1.402 -0.147 1.00 0.00 H new ATOM 219 N MET A 27 5.128 3.661 -2.917 1.00 0.00 N ATOM 220 CA MET A 27 5.797 3.459 -4.233 1.00 0.00 C ATOM 221 C MET A 27 6.394 2.048 -4.283 1.00 0.00 C ATOM 222 O MET A 27 6.903 1.558 -3.290 1.00 0.00 O ATOM 223 CB MET A 27 6.911 4.494 -4.405 1.00 0.00 C ATOM 224 CG MET A 27 6.334 5.898 -4.218 1.00 0.00 C ATOM 225 SD MET A 27 6.910 6.970 -5.558 1.00 0.00 S ATOM 226 CE MET A 27 7.902 8.090 -4.539 1.00 0.00 C ATOM 0 H MET A 27 5.754 3.692 -2.112 1.00 0.00 H new ATOM 0 HA MET A 27 5.070 3.577 -5.036 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.704 4.315 -3.679 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.358 4.402 -5.395 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.245 5.857 -4.213 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.642 6.304 -3.255 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.718 9.120 -4.846 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.627 7.969 -3.491 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.959 7.857 -4.665 1.00 0.00 H new ATOM 236 N PRO A 28 6.315 1.436 -5.440 1.00 0.00 N ATOM 237 CA PRO A 28 6.829 0.072 -5.652 1.00 0.00 C ATOM 238 C PRO A 28 8.356 0.077 -5.666 1.00 0.00 C ATOM 239 O PRO A 28 8.992 -0.956 -5.595 1.00 0.00 O ATOM 240 CB PRO A 28 6.251 -0.329 -7.012 1.00 0.00 C ATOM 241 CG PRO A 28 5.904 0.989 -7.742 1.00 0.00 C ATOM 242 CD PRO A 28 5.725 2.056 -6.647 1.00 0.00 C ATOM 0 HA PRO A 28 6.543 -0.625 -4.865 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.972 -0.912 -7.584 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.364 -0.951 -6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.698 1.271 -8.433 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.993 0.879 -8.330 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.234 2.984 -6.908 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.673 2.300 -6.496 1.00 0.00 H new ATOM 250 N ASP A 29 8.951 1.234 -5.734 1.00 0.00 N ATOM 251 CA ASP A 29 10.434 1.303 -5.723 1.00 0.00 C ATOM 252 C ASP A 29 10.912 1.325 -4.270 1.00 0.00 C ATOM 253 O ASP A 29 12.057 1.608 -3.991 1.00 0.00 O ATOM 254 CB ASP A 29 10.896 2.576 -6.438 1.00 0.00 C ATOM 255 CG ASP A 29 10.583 3.795 -5.568 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.415 4.128 -5.448 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.517 4.375 -5.038 1.00 0.00 O ATOM 0 H ASP A 29 8.473 2.133 -5.797 1.00 0.00 H new ATOM 0 HA ASP A 29 10.851 0.437 -6.238 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.966 2.525 -6.638 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.395 2.666 -7.402 1.00 0.00 H new ATOM 262 N LYS A 30 10.025 1.035 -3.345 1.00 0.00 N ATOM 263 CA LYS A 30 10.383 1.035 -1.904 1.00 0.00 C ATOM 264 C LYS A 30 10.361 2.471 -1.390 1.00 0.00 C ATOM 265 O LYS A 30 11.339 2.974 -0.875 1.00 0.00 O ATOM 266 CB LYS A 30 11.771 0.437 -1.713 1.00 0.00 C ATOM 267 CG LYS A 30 11.866 -0.894 -2.461 1.00 0.00 C ATOM 268 CD LYS A 30 13.283 -1.072 -3.008 1.00 0.00 C ATOM 269 CE LYS A 30 14.001 -2.170 -2.220 1.00 0.00 C ATOM 270 NZ LYS A 30 13.745 -1.985 -0.765 1.00 0.00 N ATOM 0 H LYS A 30 9.053 0.795 -3.540 1.00 0.00 H new ATOM 0 HA LYS A 30 9.665 0.434 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.529 1.128 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.969 0.284 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.617 -1.718 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.144 -0.917 -3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.246 -1.334 -4.065 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.834 -0.135 -2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.650 -3.151 -2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 30 15.072 -2.134 -2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.534 -2.387 -0.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.659 -0.970 -0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.862 -2.469 -0.504 1.00 0.00 H new ATOM 284 N THR A 31 9.249 3.139 -1.533 1.00 0.00 N ATOM 285 CA THR A 31 9.171 4.545 -1.060 1.00 0.00 C ATOM 286 C THR A 31 7.833 4.789 -0.359 1.00 0.00 C ATOM 287 O THR A 31 6.971 3.934 -0.324 1.00 0.00 O ATOM 288 CB THR A 31 9.302 5.487 -2.252 1.00 0.00 C ATOM 289 OG1 THR A 31 10.062 4.856 -3.273 1.00 0.00 O ATOM 290 CG2 THR A 31 9.999 6.776 -1.814 1.00 0.00 C ATOM 0 H THR A 31 8.396 2.772 -1.955 1.00 0.00 H new ATOM 0 HA THR A 31 9.980 4.731 -0.354 1.00 0.00 H new ATOM 0 HB THR A 31 8.310 5.727 -2.635 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.682 5.079 -4.149 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.092 7.448 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.412 7.260 -1.033 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.991 6.540 -1.429 1.00 0.00 H new ATOM 298 N PHE A 32 7.659 5.955 0.199 1.00 0.00 N ATOM 299 CA PHE A 32 6.385 6.272 0.901 1.00 0.00 C ATOM 300 C PHE A 32 6.296 7.784 1.107 1.00 0.00 C ATOM 301 O PHE A 32 7.296 8.455 1.268 1.00 0.00 O ATOM 302 CB PHE A 32 6.364 5.569 2.260 1.00 0.00 C ATOM 303 CG PHE A 32 5.453 4.369 2.191 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.064 4.544 2.185 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.997 3.081 2.134 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.219 3.430 2.122 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.152 1.967 2.070 1.00 0.00 C ATOM 308 CZ PHE A 32 3.763 2.141 2.064 1.00 0.00 C ATOM 0 H PHE A 32 8.349 6.706 0.198 1.00 0.00 H new ATOM 0 HA PHE A 32 5.539 5.930 0.306 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.372 5.259 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.019 6.257 3.032 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.645 5.538 2.229 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.069 2.947 2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.147 3.565 2.118 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.572 0.973 2.025 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.111 1.281 2.015 1.00 0.00 H new ATOM 318 N GLU A 33 5.112 8.332 1.100 1.00 0.00 N ATOM 319 CA GLU A 33 4.985 9.804 1.291 1.00 0.00 C ATOM 320 C GLU A 33 3.625 10.141 1.905 1.00 0.00 C ATOM 321 O GLU A 33 2.594 9.998 1.277 1.00 0.00 O ATOM 322 CB GLU A 33 5.120 10.504 -0.062 1.00 0.00 C ATOM 323 CG GLU A 33 5.987 11.754 0.096 1.00 0.00 C ATOM 324 CD GLU A 33 5.161 12.873 0.733 1.00 0.00 C ATOM 325 OE1 GLU A 33 4.542 13.619 -0.007 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.161 12.963 1.949 1.00 0.00 O ATOM 0 H GLU A 33 4.234 7.829 0.971 1.00 0.00 H new ATOM 0 HA GLU A 33 5.772 10.145 1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.567 9.828 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.136 10.777 -0.442 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.855 11.531 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.363 12.074 -0.876 1.00 0.00 H new ATOM 333 N CYS A 34 3.620 10.603 3.125 1.00 0.00 N ATOM 334 CA CYS A 34 2.336 10.973 3.783 1.00 0.00 C ATOM 335 C CYS A 34 1.794 12.236 3.112 1.00 0.00 C ATOM 336 O CYS A 34 2.312 13.320 3.296 1.00 0.00 O ATOM 337 CB CYS A 34 2.604 11.240 5.265 1.00 0.00 C ATOM 338 SG CYS A 34 1.046 11.385 6.179 1.00 0.00 S ATOM 0 H CYS A 34 4.454 10.741 3.696 1.00 0.00 H new ATOM 0 HA CYS A 34 1.606 10.169 3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.203 10.431 5.683 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.184 12.156 5.376 1.00 0.00 H new ATOM 0 HG CYS A 34 1.213 12.172 7.200 1.00 0.00 H new ATOM 343 N LEU A 35 0.766 12.103 2.318 1.00 0.00 N ATOM 344 CA LEU A 35 0.206 13.292 1.613 1.00 0.00 C ATOM 345 C LEU A 35 -0.601 14.166 2.578 1.00 0.00 C ATOM 346 O LEU A 35 -1.241 15.116 2.170 1.00 0.00 O ATOM 347 CB LEU A 35 -0.704 12.822 0.476 1.00 0.00 C ATOM 348 CG LEU A 35 0.023 11.762 -0.353 1.00 0.00 C ATOM 349 CD1 LEU A 35 -1.002 10.839 -1.013 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.861 12.448 -1.434 1.00 0.00 C ATOM 0 H LEU A 35 0.289 11.222 2.127 1.00 0.00 H new ATOM 0 HA LEU A 35 1.031 13.882 1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.628 12.411 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.981 13.666 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 35 0.674 11.176 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.484 10.084 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.600 10.351 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.653 11.424 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.380 11.694 -2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.209 13.033 -2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.592 13.107 -0.965 1.00 0.00 H new ATOM 362 N PHE A 36 -0.584 13.871 3.849 1.00 0.00 N ATOM 363 CA PHE A 36 -1.359 14.711 4.804 1.00 0.00 C ATOM 364 C PHE A 36 -0.839 16.151 4.745 1.00 0.00 C ATOM 365 O PHE A 36 0.352 16.371 4.651 1.00 0.00 O ATOM 366 CB PHE A 36 -1.183 14.166 6.220 1.00 0.00 C ATOM 367 CG PHE A 36 -2.032 14.969 7.175 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.592 16.217 7.630 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.258 14.460 7.607 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.381 16.955 8.520 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.050 15.196 8.496 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.611 16.445 8.953 1.00 0.00 C ATOM 0 H PHE A 36 -0.072 13.092 4.264 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.415 14.690 4.536 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.471 13.115 6.256 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.135 14.220 6.515 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.644 16.611 7.295 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.596 13.497 7.255 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.041 17.918 8.873 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.998 14.801 8.829 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.221 17.014 9.639 1.00 0.00 H new ATOM 382 N PRO A 37 -1.747 17.093 4.809 1.00 0.00 N ATOM 383 CA PRO A 37 -1.395 18.522 4.769 1.00 0.00 C ATOM 384 C PRO A 37 -0.787 18.946 6.103 1.00 0.00 C ATOM 385 O PRO A 37 -1.427 18.910 7.134 1.00 0.00 O ATOM 386 CB PRO A 37 -2.732 19.219 4.508 1.00 0.00 C ATOM 387 CG PRO A 37 -3.833 18.231 4.958 1.00 0.00 C ATOM 388 CD PRO A 37 -3.195 16.828 4.938 1.00 0.00 C ATOM 0 HA PRO A 37 -0.653 18.769 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.798 20.154 5.064 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.841 19.468 3.452 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.193 18.479 5.956 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.692 18.276 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.419 16.275 5.850 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.567 16.233 4.104 1.00 0.00 H new ATOM 396 N GLY A 38 0.458 19.328 6.087 1.00 0.00 N ATOM 397 CA GLY A 38 1.133 19.734 7.348 1.00 0.00 C ATOM 398 C GLY A 38 2.183 18.679 7.690 1.00 0.00 C ATOM 399 O GLY A 38 3.127 18.935 8.411 1.00 0.00 O ATOM 0 H GLY A 38 1.039 19.377 5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.601 20.711 7.231 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.407 19.823 8.156 1.00 0.00 H new ATOM 403 N CYS A 39 2.023 17.491 7.169 1.00 0.00 N ATOM 404 CA CYS A 39 3.010 16.413 7.452 1.00 0.00 C ATOM 405 C CYS A 39 4.367 16.792 6.859 1.00 0.00 C ATOM 406 O CYS A 39 4.474 17.691 6.050 1.00 0.00 O ATOM 407 CB CYS A 39 2.530 15.110 6.813 1.00 0.00 C ATOM 408 SG CYS A 39 3.481 13.723 7.480 1.00 0.00 S ATOM 0 H CYS A 39 1.250 17.222 6.560 1.00 0.00 H new ATOM 0 HA CYS A 39 3.107 16.284 8.530 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.468 14.965 7.011 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.648 15.158 5.731 1.00 0.00 H new ATOM 0 HG CYS A 39 2.742 13.049 8.310 1.00 0.00 H new ATOM 413 N THR A 40 5.406 16.108 7.252 1.00 0.00 N ATOM 414 CA THR A 40 6.755 16.422 6.710 1.00 0.00 C ATOM 415 C THR A 40 7.668 15.209 6.893 1.00 0.00 C ATOM 416 O THR A 40 8.853 15.342 7.125 1.00 0.00 O ATOM 417 CB THR A 40 7.338 17.623 7.461 1.00 0.00 C ATOM 418 OG1 THR A 40 8.665 17.860 7.011 1.00 0.00 O ATOM 419 CG2 THR A 40 7.350 17.330 8.962 1.00 0.00 C ATOM 0 H THR A 40 5.377 15.344 7.927 1.00 0.00 H new ATOM 0 HA THR A 40 6.678 16.662 5.649 1.00 0.00 H new ATOM 0 HB THR A 40 6.726 18.505 7.271 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.201 17.048 7.129 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.765 18.185 9.496 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.332 17.147 9.305 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.962 16.449 9.156 1.00 0.00 H new ATOM 427 N LYS A 41 7.126 14.023 6.795 1.00 0.00 N ATOM 428 CA LYS A 41 7.968 12.806 6.970 1.00 0.00 C ATOM 429 C LYS A 41 7.708 11.819 5.828 1.00 0.00 C ATOM 430 O LYS A 41 6.591 11.653 5.378 1.00 0.00 O ATOM 431 CB LYS A 41 7.621 12.139 8.303 1.00 0.00 C ATOM 432 CG LYS A 41 8.797 11.277 8.764 1.00 0.00 C ATOM 433 CD LYS A 41 9.644 12.063 9.765 1.00 0.00 C ATOM 434 CE LYS A 41 9.037 11.930 11.164 1.00 0.00 C ATOM 435 NZ LYS A 41 9.819 12.757 12.125 1.00 0.00 N ATOM 0 H LYS A 41 6.140 13.846 6.602 1.00 0.00 H new ATOM 0 HA LYS A 41 9.019 13.094 6.961 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.396 12.897 9.053 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.727 11.525 8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.431 10.359 9.223 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.405 10.984 7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.668 11.689 9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.688 13.113 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.996 12.253 11.153 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.043 10.886 11.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.407 12.667 13.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.806 12.429 12.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.791 13.753 11.828 1.00 0.00 H new ATOM 449 N THR A 42 8.734 11.158 5.361 1.00 0.00 N ATOM 450 CA THR A 42 8.555 10.173 4.256 1.00 0.00 C ATOM 451 C THR A 42 9.163 8.835 4.676 1.00 0.00 C ATOM 452 O THR A 42 9.990 8.772 5.564 1.00 0.00 O ATOM 453 CB THR A 42 9.258 10.676 2.995 1.00 0.00 C ATOM 454 OG1 THR A 42 10.643 10.370 3.072 1.00 0.00 O ATOM 455 CG2 THR A 42 9.073 12.188 2.870 1.00 0.00 C ATOM 0 H THR A 42 9.691 11.259 5.699 1.00 0.00 H new ATOM 0 HA THR A 42 7.492 10.049 4.048 1.00 0.00 H new ATOM 0 HB THR A 42 8.826 10.188 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.094 10.691 2.263 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.575 12.543 1.970 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.010 12.421 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.502 12.680 3.743 1.00 0.00 H new ATOM 463 N PHE A 43 8.762 7.761 4.052 1.00 0.00 N ATOM 464 CA PHE A 43 9.324 6.433 4.431 1.00 0.00 C ATOM 465 C PHE A 43 9.603 5.611 3.170 1.00 0.00 C ATOM 466 O PHE A 43 9.427 6.075 2.061 1.00 0.00 O ATOM 467 CB PHE A 43 8.316 5.690 5.310 1.00 0.00 C ATOM 468 CG PHE A 43 7.554 6.685 6.154 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.575 7.497 5.566 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.829 6.801 7.522 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.872 8.423 6.345 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.126 7.727 8.302 1.00 0.00 C ATOM 473 CZ PHE A 43 6.148 8.539 7.713 1.00 0.00 C ATOM 0 H PHE A 43 8.073 7.745 3.300 1.00 0.00 H new ATOM 0 HA PHE A 43 10.255 6.577 4.980 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.625 5.120 4.688 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.833 4.975 5.950 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.363 7.408 4.511 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.584 6.176 7.976 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.117 9.048 5.891 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.338 7.815 9.357 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.607 9.255 8.314 1.00 0.00 H new ATOM 483 N LYS A 44 10.037 4.389 3.334 1.00 0.00 N ATOM 484 CA LYS A 44 10.327 3.535 2.148 1.00 0.00 C ATOM 485 C LYS A 44 9.855 2.106 2.420 1.00 0.00 C ATOM 486 O LYS A 44 10.404 1.409 3.250 1.00 0.00 O ATOM 487 CB LYS A 44 11.835 3.530 1.877 1.00 0.00 C ATOM 488 CG LYS A 44 12.280 4.926 1.436 1.00 0.00 C ATOM 489 CD LYS A 44 13.519 5.342 2.233 1.00 0.00 C ATOM 490 CE LYS A 44 14.701 5.530 1.279 1.00 0.00 C ATOM 491 NZ LYS A 44 15.607 6.588 1.810 1.00 0.00 N ATOM 0 H LYS A 44 10.203 3.947 4.238 1.00 0.00 H new ATOM 0 HA LYS A 44 9.803 3.932 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.375 3.231 2.775 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.074 2.800 1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.503 4.928 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.475 5.643 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.323 6.268 2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.757 4.583 2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.245 4.592 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.341 5.808 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.410 6.715 1.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.084 7.483 1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.960 6.305 2.746 1.00 0.00 H new ATOM 505 N ARG A 45 8.841 1.665 1.723 1.00 0.00 N ATOM 506 CA ARG A 45 8.331 0.280 1.938 1.00 0.00 C ATOM 507 C ARG A 45 8.296 -0.030 3.437 1.00 0.00 C ATOM 508 O ARG A 45 9.229 -0.581 3.987 1.00 0.00 O ATOM 509 CB ARG A 45 9.251 -0.718 1.232 1.00 0.00 C ATOM 510 CG ARG A 45 8.456 -1.484 0.172 1.00 0.00 C ATOM 511 CD ARG A 45 7.336 -2.277 0.848 1.00 0.00 C ATOM 512 NE ARG A 45 6.050 -2.026 0.139 1.00 0.00 N ATOM 513 CZ ARG A 45 5.903 -2.406 -1.102 1.00 0.00 C ATOM 514 NH1 ARG A 45 6.017 -3.668 -1.416 1.00 0.00 N ATOM 515 NH2 ARG A 45 5.642 -1.524 -2.028 1.00 0.00 N ATOM 0 H ARG A 45 8.344 2.205 1.014 1.00 0.00 H new ATOM 0 HA ARG A 45 7.324 0.199 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.086 -0.193 0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.675 -1.413 1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.036 -0.789 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.115 -2.159 -0.375 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.570 -3.342 0.833 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.250 -1.984 1.894 1.00 0.00 H new ATOM 0 HE ARG A 45 5.284 -1.557 0.623 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.221 -4.357 -0.692 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.902 -3.965 -2.385 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.553 -0.538 -1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.527 -1.821 -2.997 1.00 0.00 H new ATOM 529 N ARG A 46 7.230 0.323 4.102 1.00 0.00 N ATOM 530 CA ARG A 46 7.142 0.049 5.564 1.00 0.00 C ATOM 531 C ARG A 46 5.687 0.164 6.021 1.00 0.00 C ATOM 532 O ARG A 46 4.923 0.955 5.503 1.00 0.00 O ATOM 533 CB ARG A 46 7.996 1.064 6.325 1.00 0.00 C ATOM 534 CG ARG A 46 9.110 0.333 7.077 1.00 0.00 C ATOM 535 CD ARG A 46 8.494 -0.607 8.115 1.00 0.00 C ATOM 536 NE ARG A 46 9.580 -1.312 8.855 1.00 0.00 N ATOM 537 CZ ARG A 46 9.287 -2.078 9.869 1.00 0.00 C ATOM 538 NH1 ARG A 46 8.094 -2.596 9.974 1.00 0.00 N ATOM 539 NH2 ARG A 46 10.188 -2.327 10.779 1.00 0.00 N ATOM 0 H ARG A 46 6.418 0.788 3.697 1.00 0.00 H new ATOM 0 HA ARG A 46 7.506 -0.958 5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.425 1.787 5.631 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.376 1.624 7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.725 -0.233 6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.766 1.053 7.567 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.874 -0.042 8.810 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.844 -1.332 7.625 1.00 0.00 H new ATOM 0 HE ARG A 46 10.552 -1.195 8.568 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.389 -2.402 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.866 -3.195 10.768 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.121 -1.923 10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.960 -2.926 11.572 1.00 0.00 H new ATOM 553 N TYR A 47 5.297 -0.617 6.991 1.00 0.00 N ATOM 554 CA TYR A 47 3.894 -0.551 7.489 1.00 0.00 C ATOM 555 C TYR A 47 3.890 0.187 8.817 1.00 0.00 C ATOM 556 O TYR A 47 3.037 -0.028 9.655 1.00 0.00 O ATOM 557 CB TYR A 47 3.332 -1.960 7.726 1.00 0.00 C ATOM 558 CG TYR A 47 4.388 -2.998 7.447 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.585 -3.459 6.145 1.00 0.00 C ATOM 560 CD2 TYR A 47 5.171 -3.495 8.497 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.566 -4.423 5.884 1.00 0.00 C ATOM 562 CE2 TYR A 47 6.152 -4.460 8.239 1.00 0.00 C ATOM 563 CZ TYR A 47 6.350 -4.925 6.932 1.00 0.00 C ATOM 564 OH TYR A 47 7.317 -5.875 6.676 1.00 0.00 O ATOM 0 H TYR A 47 5.891 -1.300 7.461 1.00 0.00 H new ATOM 0 HA TYR A 47 3.281 -0.041 6.746 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.985 -2.052 8.755 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.469 -2.128 7.082 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.980 -3.072 5.338 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.018 -3.134 9.504 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.719 -4.780 4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.756 -4.846 9.047 1.00 0.00 H new ATOM 0 HH TYR A 47 7.770 -6.114 7.512 1.00 0.00 H new ATOM 574 N ASN A 48 4.837 1.050 9.025 1.00 0.00 N ATOM 575 CA ASN A 48 4.879 1.786 10.305 1.00 0.00 C ATOM 576 C ASN A 48 4.484 3.237 10.048 1.00 0.00 C ATOM 577 O ASN A 48 4.094 3.963 10.942 1.00 0.00 O ATOM 578 CB ASN A 48 6.293 1.729 10.890 1.00 0.00 C ATOM 579 CG ASN A 48 6.363 0.632 11.953 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.830 0.783 13.034 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.003 -0.474 11.690 1.00 0.00 N ATOM 0 H ASN A 48 5.581 1.275 8.364 1.00 0.00 H new ATOM 0 HA ASN A 48 4.187 1.334 11.015 1.00 0.00 H new ATOM 0 HB2 ASN A 48 7.017 1.531 10.100 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.555 2.692 11.328 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.056 -1.212 12.392 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.451 -0.601 10.782 1.00 0.00 H new ATOM 588 N ILE A 49 4.575 3.656 8.819 1.00 0.00 N ATOM 589 CA ILE A 49 4.200 5.055 8.483 1.00 0.00 C ATOM 590 C ILE A 49 2.672 5.143 8.439 1.00 0.00 C ATOM 591 O ILE A 49 2.085 6.134 8.824 1.00 0.00 O ATOM 592 CB ILE A 49 4.839 5.496 7.133 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.766 5.929 6.123 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.665 4.361 6.519 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.076 4.695 5.538 1.00 0.00 C ATOM 0 H ILE A 49 4.893 3.090 8.032 1.00 0.00 H new ATOM 0 HA ILE A 49 4.581 5.737 9.243 1.00 0.00 H new ATOM 0 HB ILE A 49 5.489 6.343 7.352 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.032 6.570 6.611 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.221 6.515 5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.100 4.696 5.577 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.462 4.078 7.206 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.021 3.501 6.336 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.316 5.008 4.822 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.814 4.070 5.034 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.606 4.126 6.340 1.00 0.00 H new ATOM 607 N ARG A 50 2.022 4.105 7.985 1.00 0.00 N ATOM 608 CA ARG A 50 0.536 4.135 7.937 1.00 0.00 C ATOM 609 C ARG A 50 0.013 4.412 9.344 1.00 0.00 C ATOM 610 O ARG A 50 -0.898 5.191 9.538 1.00 0.00 O ATOM 611 CB ARG A 50 0.008 2.786 7.443 1.00 0.00 C ATOM 612 CG ARG A 50 -0.059 2.794 5.914 1.00 0.00 C ATOM 613 CD ARG A 50 -1.503 3.037 5.469 1.00 0.00 C ATOM 614 NE ARG A 50 -2.224 1.736 5.391 1.00 0.00 N ATOM 615 CZ ARG A 50 -2.736 1.208 6.468 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.966 0.595 7.325 1.00 0.00 N ATOM 617 NH2 ARG A 50 -4.019 1.293 6.689 1.00 0.00 N ATOM 0 H ARG A 50 2.454 3.245 7.648 1.00 0.00 H new ATOM 0 HA ARG A 50 0.199 4.914 7.254 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.659 1.981 7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.981 2.595 7.860 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.592 3.572 5.515 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.300 1.844 5.518 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.005 3.701 6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.517 3.532 4.498 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.317 1.258 4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.963 0.529 7.153 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.367 0.182 8.167 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.621 1.772 6.020 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.420 0.880 7.531 1.00 0.00 H new ATOM 631 N SER A 51 0.601 3.795 10.332 1.00 0.00 N ATOM 632 CA SER A 51 0.155 4.045 11.727 1.00 0.00 C ATOM 633 C SER A 51 0.556 5.469 12.107 1.00 0.00 C ATOM 634 O SER A 51 -0.131 6.146 12.847 1.00 0.00 O ATOM 635 CB SER A 51 0.832 3.049 12.670 1.00 0.00 C ATOM 636 OG SER A 51 0.204 3.109 13.944 1.00 0.00 O ATOM 0 H SER A 51 1.369 3.131 10.232 1.00 0.00 H new ATOM 0 HA SER A 51 -0.925 3.924 11.806 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.761 2.040 12.264 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.893 3.282 12.763 1.00 0.00 H new ATOM 0 HG SER A 51 0.634 2.471 14.551 1.00 0.00 H new ATOM 642 N HIS A 52 1.663 5.929 11.592 1.00 0.00 N ATOM 643 CA HIS A 52 2.116 7.311 11.904 1.00 0.00 C ATOM 644 C HIS A 52 1.001 8.291 11.545 1.00 0.00 C ATOM 645 O HIS A 52 0.778 9.270 12.229 1.00 0.00 O ATOM 646 CB HIS A 52 3.411 7.610 11.105 1.00 0.00 C ATOM 647 CG HIS A 52 3.370 8.985 10.474 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.307 9.963 10.767 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.495 9.562 9.583 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.971 11.067 10.072 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.872 10.876 9.336 1.00 0.00 N ATOM 0 H HIS A 52 2.274 5.404 10.967 1.00 0.00 H new ATOM 0 HA HIS A 52 2.337 7.416 12.966 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.273 7.539 11.768 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.543 6.856 10.329 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.105 9.865 11.394 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.642 9.067 9.142 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.523 11.995 10.106 1.00 0.00 H new ATOM 659 N ILE A 53 0.292 8.041 10.486 1.00 0.00 N ATOM 660 CA ILE A 53 -0.804 8.977 10.126 1.00 0.00 C ATOM 661 C ILE A 53 -1.939 8.777 11.117 1.00 0.00 C ATOM 662 O ILE A 53 -2.428 9.706 11.709 1.00 0.00 O ATOM 663 CB ILE A 53 -1.335 8.718 8.704 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.382 7.816 7.909 1.00 0.00 C ATOM 665 CG2 ILE A 53 -1.483 10.049 7.969 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.877 7.703 6.466 1.00 0.00 C ATOM 0 H ILE A 53 0.419 7.244 9.863 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.417 9.995 10.158 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.299 8.217 8.788 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.627 8.228 7.928 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.332 6.828 8.367 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.859 9.869 6.962 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.183 10.687 8.509 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.513 10.543 7.911 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.202 7.063 5.899 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.878 7.272 6.457 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.904 8.694 6.012 1.00 0.00 H new ATOM 678 N GLN A 54 -2.359 7.564 11.301 1.00 0.00 N ATOM 679 CA GLN A 54 -3.472 7.299 12.249 1.00 0.00 C ATOM 680 C GLN A 54 -3.264 8.073 13.547 1.00 0.00 C ATOM 681 O GLN A 54 -4.216 8.443 14.204 1.00 0.00 O ATOM 682 CB GLN A 54 -3.551 5.802 12.550 1.00 0.00 C ATOM 683 CG GLN A 54 -4.916 5.265 12.114 1.00 0.00 C ATOM 684 CD GLN A 54 -4.764 4.476 10.813 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.455 3.501 10.597 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.881 4.859 9.932 1.00 0.00 N ATOM 0 H GLN A 54 -1.980 6.740 10.835 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.405 7.627 11.791 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.756 5.272 12.026 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.403 5.626 13.615 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.332 4.626 12.893 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.614 6.090 11.972 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.301 5.678 10.114 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.771 4.339 9.061 1.00 0.00 H new ATOM 695 N THR A 55 -2.049 8.334 13.936 1.00 0.00 N ATOM 696 CA THR A 55 -1.869 9.096 15.201 1.00 0.00 C ATOM 697 C THR A 55 -2.018 10.585 14.911 1.00 0.00 C ATOM 698 O THR A 55 -2.675 11.304 15.640 1.00 0.00 O ATOM 699 CB THR A 55 -0.496 8.804 15.818 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.262 9.706 16.890 1.00 0.00 O ATOM 701 CG2 THR A 55 0.598 8.968 14.765 1.00 0.00 C ATOM 0 H THR A 55 -1.195 8.062 13.449 1.00 0.00 H new ATOM 0 HA THR A 55 -2.630 8.788 15.918 1.00 0.00 H new ATOM 0 HB THR A 55 -0.480 7.779 16.188 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.614 9.521 17.288 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.569 8.758 15.214 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.420 8.273 13.944 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.587 9.989 14.385 1.00 0.00 H new ATOM 709 N HIS A 56 -1.438 11.056 13.848 1.00 0.00 N ATOM 710 CA HIS A 56 -1.575 12.489 13.513 1.00 0.00 C ATOM 711 C HIS A 56 -2.635 12.625 12.424 1.00 0.00 C ATOM 712 O HIS A 56 -2.652 13.560 11.649 1.00 0.00 O ATOM 713 CB HIS A 56 -0.203 13.032 13.097 1.00 0.00 C ATOM 714 CG HIS A 56 -0.029 13.185 11.606 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.479 14.297 10.909 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.709 12.461 10.713 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.022 14.216 9.657 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.757 13.113 9.487 1.00 0.00 N ATOM 0 H HIS A 56 -0.875 10.508 13.198 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.905 13.081 14.367 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.048 14.001 13.572 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.571 12.364 13.476 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.077 15.038 11.274 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.187 11.517 10.929 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.151 14.953 8.887 1.00 0.00 H new ATOM 726 N LEU A 57 -3.529 11.673 12.383 1.00 0.00 N ATOM 727 CA LEU A 57 -4.617 11.688 11.379 1.00 0.00 C ATOM 728 C LEU A 57 -5.938 11.304 12.060 1.00 0.00 C ATOM 729 O LEU A 57 -7.003 11.694 11.620 1.00 0.00 O ATOM 730 CB LEU A 57 -4.291 10.674 10.277 1.00 0.00 C ATOM 731 CG LEU A 57 -5.107 10.966 9.018 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.083 12.464 8.720 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.492 10.207 7.841 1.00 0.00 C ATOM 0 H LEU A 57 -3.546 10.874 13.017 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.711 12.683 10.944 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.227 10.712 10.044 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.505 9.665 10.629 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.138 10.648 9.171 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.666 12.666 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.512 13.009 9.561 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.054 12.788 8.565 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.067 10.409 6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.462 10.533 7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.508 9.137 8.050 1.00 0.00 H new