USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 378 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 18 CYS SG : rot 146:sc= 0.841 USER MOD Set 1.2: A 21 CYS SG : rot -70:sc= -0.26 USER MOD Set 1.3: A 45 HIS : no HE2:sc= -4.87! K(o=-5.4!,f=-5.9) USER MOD Set 1.4: A 48 CYS SG : rot 180:sc= -1.07 USER MOD Set 2.1: A 35 CYS SG : rot 119:sc= -0.802 USER MOD Set 2.2: A 37 CYS SG : rot 139:sc= 0.222 USER MOD Set 2.3: A 42 HIS : no HD1:sc= -2.54! C(o=-3.6!,f=-19!) USER MOD Set 2.4: A 61 CYS SG : rot 128:sc= 0.813 USER MOD Set 2.5: A 64 CYS SG : rot -65:sc= -1.24 USER MOD Single : A 22 HIS : no HD1:sc= -2.7! C(o=-2.7!,f=-3.7!) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 46:sc= 0.0744 USER MOD Single : A 36 HIS : no HD1:sc= -0.165 X(o=-0.16,f=0) USER MOD Single : A 46 GLN : amide:sc= -2.91! C(o=-2.9!,f=-3.2!) USER MOD Single : A 50 GLN : amide:sc= -0.678 K(o=-0.68,f=-2.4!) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 85:sc= 0.258 USER MOD Single : A 56 SER OG : rot -72:sc= 0.788 USER MOD Single : A 58 THR OG1 : rot 84:sc= 1.23 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.457) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 177 N ASP A 16 -9.406 -9.214 -6.627 1.00 0.00 N ATOM 178 CA ASP A 16 -8.305 -8.261 -6.693 1.00 0.00 C ATOM 179 C ASP A 16 -8.828 -6.835 -6.833 1.00 0.00 C ATOM 180 O ASP A 16 -9.165 -6.391 -7.931 1.00 0.00 O ATOM 181 CB ASP A 16 -7.382 -8.596 -7.866 1.00 0.00 C ATOM 182 CG ASP A 16 -7.210 -10.089 -8.059 1.00 0.00 C ATOM 183 OD1 ASP A 16 -6.402 -10.694 -7.324 1.00 0.00 O ATOM 184 OD2 ASP A 16 -7.885 -10.654 -8.945 1.00 0.00 O ATOM 0 HA ASP A 16 -7.740 -8.332 -5.764 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.786 -8.159 -8.779 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.406 -8.139 -7.699 1.00 0.00 H new ATOM 189 N ILE A 17 -8.893 -6.122 -5.713 1.00 0.00 N ATOM 190 CA ILE A 17 -9.375 -4.746 -5.711 1.00 0.00 C ATOM 191 C ILE A 17 -8.543 -3.873 -4.778 1.00 0.00 C ATOM 192 O ILE A 17 -7.887 -4.373 -3.864 1.00 0.00 O ATOM 193 CB ILE A 17 -10.853 -4.668 -5.286 1.00 0.00 C ATOM 194 CG1 ILE A 17 -11.103 -5.556 -4.065 1.00 0.00 C ATOM 195 CG2 ILE A 17 -11.758 -5.077 -6.439 1.00 0.00 C ATOM 196 CD1 ILE A 17 -10.926 -4.834 -2.747 1.00 0.00 C ATOM 0 H ILE A 17 -8.618 -6.474 -4.796 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.279 -4.377 -6.732 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.084 -3.638 -5.016 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.116 -5.956 -4.118 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.422 -6.406 -4.099 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.799 -5.017 -6.123 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.596 -4.408 -7.284 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -11.528 -6.100 -6.737 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.119 -5.524 -1.925 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.906 -4.457 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.626 -4.000 -2.692 1.00 0.00 H new ATOM 208 N CYS A 18 -8.575 -2.566 -5.014 1.00 0.00 N ATOM 209 CA CYS A 18 -7.826 -1.622 -4.194 1.00 0.00 C ATOM 210 C CYS A 18 -7.974 -1.951 -2.712 1.00 0.00 C ATOM 211 O CYS A 18 -8.902 -2.654 -2.311 1.00 0.00 O ATOM 212 CB CYS A 18 -8.302 -0.193 -4.461 1.00 0.00 C ATOM 213 SG CYS A 18 -7.171 1.096 -3.845 1.00 0.00 S ATOM 0 H CYS A 18 -9.112 -2.136 -5.767 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.773 -1.703 -4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.436 -0.061 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.279 -0.055 -3.999 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.193 2.115 -4.652 1.00 0.00 H new ATOM 218 N ARG A 19 -7.054 -1.437 -1.902 1.00 0.00 N ATOM 219 CA ARG A 19 -7.081 -1.677 -0.464 1.00 0.00 C ATOM 220 C ARG A 19 -7.315 -0.376 0.299 1.00 0.00 C ATOM 221 O ARG A 19 -7.902 -0.378 1.382 1.00 0.00 O ATOM 222 CB ARG A 19 -5.770 -2.320 -0.008 1.00 0.00 C ATOM 223 CG ARG A 19 -4.618 -1.336 0.110 1.00 0.00 C ATOM 224 CD ARG A 19 -3.298 -2.051 0.351 1.00 0.00 C ATOM 225 NE ARG A 19 -2.371 -1.239 1.135 1.00 0.00 N ATOM 226 CZ ARG A 19 -2.371 -1.198 2.463 1.00 0.00 C ATOM 227 NH1 ARG A 19 -3.245 -1.919 3.151 1.00 0.00 N ATOM 228 NH2 ARG A 19 -1.496 -0.434 3.104 1.00 0.00 N ATOM 0 H ARG A 19 -6.281 -0.852 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.905 -2.358 -0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.927 -2.800 0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.496 -3.105 -0.713 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.550 -0.742 -0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.812 -0.643 0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.484 -2.991 0.870 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.841 -2.301 -0.606 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.686 -0.672 0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.919 -2.507 2.661 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.243 -1.886 4.170 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.823 0.122 2.577 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.497 -0.403 4.124 1.00 0.00 H new ATOM 242 N ILE A 20 -6.852 0.730 -0.271 1.00 0.00 N ATOM 243 CA ILE A 20 -7.011 2.037 0.355 1.00 0.00 C ATOM 244 C ILE A 20 -8.441 2.547 0.207 1.00 0.00 C ATOM 245 O ILE A 20 -8.977 3.193 1.107 1.00 0.00 O ATOM 246 CB ILE A 20 -6.043 3.072 -0.248 1.00 0.00 C ATOM 247 CG1 ILE A 20 -4.595 2.607 -0.080 1.00 0.00 C ATOM 248 CG2 ILE A 20 -6.248 4.431 0.405 1.00 0.00 C ATOM 249 CD1 ILE A 20 -3.597 3.456 -0.834 1.00 0.00 C ATOM 0 H ILE A 20 -6.363 0.748 -1.166 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.781 1.910 1.413 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.253 3.167 -1.313 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.340 2.615 0.980 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.512 1.575 -0.420 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.557 5.152 -0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.273 4.764 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.061 4.352 1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.592 3.068 -0.669 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.827 3.428 -1.899 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.652 4.485 -0.478 1.00 0.00 H new ATOM 261 N CYS A 21 -9.053 2.251 -0.935 1.00 0.00 N ATOM 262 CA CYS A 21 -10.421 2.677 -1.202 1.00 0.00 C ATOM 263 C CYS A 21 -11.346 1.474 -1.356 1.00 0.00 C ATOM 264 O CYS A 21 -12.547 1.563 -1.098 1.00 0.00 O ATOM 265 CB CYS A 21 -10.471 3.538 -2.466 1.00 0.00 C ATOM 266 SG CYS A 21 -10.313 2.593 -4.016 1.00 0.00 S ATOM 0 H CYS A 21 -8.623 1.718 -1.690 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.763 3.269 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.413 4.087 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.672 4.278 -2.421 1.00 0.00 H new ATOM 0 HG CYS A 21 -9.101 2.135 -4.123 1.00 0.00 H new ATOM 271 N HIS A 22 -10.778 0.348 -1.777 1.00 0.00 N ATOM 272 CA HIS A 22 -11.552 -0.875 -1.965 1.00 0.00 C ATOM 273 C HIS A 22 -12.561 -0.711 -3.096 1.00 0.00 C ATOM 274 O HIS A 22 -13.759 -0.926 -2.908 1.00 0.00 O ATOM 275 CB HIS A 22 -12.275 -1.249 -0.671 1.00 0.00 C ATOM 276 CG HIS A 22 -11.369 -1.331 0.519 1.00 0.00 C ATOM 277 ND1 HIS A 22 -11.472 -0.484 1.603 1.00 0.00 N ATOM 278 CD2 HIS A 22 -10.340 -2.167 0.794 1.00 0.00 C ATOM 279 CE1 HIS A 22 -10.544 -0.794 2.491 1.00 0.00 C ATOM 280 NE2 HIS A 22 -9.845 -1.812 2.024 1.00 0.00 N ATOM 0 H HIS A 22 -9.786 0.257 -1.994 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.862 -1.675 -2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.054 -0.513 -0.474 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.771 -2.210 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.976 -2.965 0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.384 -0.299 3.438 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.063 -2.262 2.500 1.00 0.00 H new ATOM 288 N CYS A 23 -12.071 -0.328 -4.270 1.00 0.00 N ATOM 289 CA CYS A 23 -12.931 -0.134 -5.432 1.00 0.00 C ATOM 290 C CYS A 23 -12.326 -0.786 -6.671 1.00 0.00 C ATOM 291 O CYS A 23 -11.125 -1.050 -6.721 1.00 0.00 O ATOM 292 CB CYS A 23 -13.154 1.358 -5.683 1.00 0.00 C ATOM 293 SG CYS A 23 -14.168 2.174 -4.428 1.00 0.00 S ATOM 0 H CYS A 23 -11.082 -0.146 -4.442 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.891 -0.608 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.186 1.856 -5.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.628 1.485 -6.656 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.298 3.433 -4.726 1.00 0.00 H new ATOM 299 N GLU A 24 -13.166 -1.043 -7.668 1.00 0.00 N ATOM 300 CA GLU A 24 -12.714 -1.667 -8.906 1.00 0.00 C ATOM 301 C GLU A 24 -11.568 -0.874 -9.528 1.00 0.00 C ATOM 302 O GLU A 24 -11.504 0.349 -9.402 1.00 0.00 O ATOM 303 CB GLU A 24 -13.871 -1.776 -9.901 1.00 0.00 C ATOM 304 CG GLU A 24 -14.646 -3.078 -9.793 1.00 0.00 C ATOM 305 CD GLU A 24 -15.723 -3.206 -10.853 1.00 0.00 C ATOM 306 OE1 GLU A 24 -15.371 -3.308 -12.047 1.00 0.00 O ATOM 307 OE2 GLU A 24 -16.918 -3.204 -10.489 1.00 0.00 O ATOM 0 H GLU A 24 -14.163 -0.829 -7.643 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.354 -2.668 -8.667 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.555 -0.942 -9.743 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.479 -1.679 -10.913 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.955 -3.916 -9.880 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -15.104 -3.143 -8.806 1.00 0.00 H new ATOM 314 N GLY A 25 -10.663 -1.579 -10.199 1.00 0.00 N ATOM 315 CA GLY A 25 -9.531 -0.926 -10.829 1.00 0.00 C ATOM 316 C GLY A 25 -9.945 -0.036 -11.984 1.00 0.00 C ATOM 317 O GLY A 25 -10.630 -0.481 -12.905 1.00 0.00 O ATOM 0 H GLY A 25 -10.694 -2.592 -10.318 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.000 -0.330 -10.087 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.833 -1.682 -11.189 1.00 0.00 H new ATOM 321 N ASP A 26 -9.529 1.225 -11.936 1.00 0.00 N ATOM 322 CA ASP A 26 -9.861 2.181 -12.986 1.00 0.00 C ATOM 323 C ASP A 26 -8.770 2.219 -14.051 1.00 0.00 C ATOM 324 O ASP A 26 -7.651 1.758 -13.824 1.00 0.00 O ATOM 325 CB ASP A 26 -10.060 3.576 -12.392 1.00 0.00 C ATOM 326 CG ASP A 26 -11.239 3.637 -11.441 1.00 0.00 C ATOM 327 OD1 ASP A 26 -12.247 2.945 -11.699 1.00 0.00 O ATOM 328 OD2 ASP A 26 -11.155 4.377 -10.439 1.00 0.00 O ATOM 0 H ASP A 26 -8.961 1.609 -11.181 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.791 1.859 -13.455 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.155 3.875 -11.864 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.210 4.293 -13.199 1.00 0.00 H new ATOM 333 N ASP A 27 -9.103 2.769 -15.213 1.00 0.00 N ATOM 334 CA ASP A 27 -8.152 2.867 -16.314 1.00 0.00 C ATOM 335 C ASP A 27 -6.922 3.669 -15.899 1.00 0.00 C ATOM 336 O ASP A 27 -5.793 3.300 -16.220 1.00 0.00 O ATOM 337 CB ASP A 27 -8.813 3.517 -17.531 1.00 0.00 C ATOM 338 CG ASP A 27 -9.708 2.554 -18.286 1.00 0.00 C ATOM 339 OD1 ASP A 27 -9.207 1.497 -18.724 1.00 0.00 O ATOM 340 OD2 ASP A 27 -10.909 2.857 -18.439 1.00 0.00 O ATOM 0 H ASP A 27 -10.025 3.154 -15.417 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.834 1.858 -16.578 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.400 4.376 -17.206 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.041 3.894 -18.202 1.00 0.00 H new ATOM 345 N GLU A 28 -7.151 4.767 -15.186 1.00 0.00 N ATOM 346 CA GLU A 28 -6.060 5.621 -14.729 1.00 0.00 C ATOM 347 C GLU A 28 -5.599 5.215 -13.333 1.00 0.00 C ATOM 348 O GLU A 28 -4.449 5.441 -12.957 1.00 0.00 O ATOM 349 CB GLU A 28 -6.498 7.088 -14.728 1.00 0.00 C ATOM 350 CG GLU A 28 -6.552 7.708 -16.114 1.00 0.00 C ATOM 351 CD GLU A 28 -7.546 8.850 -16.203 1.00 0.00 C ATOM 352 OE1 GLU A 28 -8.681 8.688 -15.708 1.00 0.00 O ATOM 353 OE2 GLU A 28 -7.190 9.904 -16.769 1.00 0.00 O ATOM 0 H GLU A 28 -8.080 5.086 -14.912 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.224 5.499 -15.418 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.483 7.164 -14.267 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.810 7.663 -14.108 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.561 8.072 -16.384 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.819 6.941 -16.841 1.00 0.00 H new ATOM 360 N SER A 29 -6.506 4.616 -12.568 1.00 0.00 N ATOM 361 CA SER A 29 -6.194 4.182 -11.211 1.00 0.00 C ATOM 362 C SER A 29 -6.400 2.677 -11.061 1.00 0.00 C ATOM 363 O SER A 29 -7.110 2.207 -10.171 1.00 0.00 O ATOM 364 CB SER A 29 -7.066 4.930 -10.201 1.00 0.00 C ATOM 365 OG SER A 29 -6.590 6.248 -9.993 1.00 0.00 O ATOM 0 H SER A 29 -7.462 4.420 -12.864 1.00 0.00 H new ATOM 0 HA SER A 29 -5.146 4.409 -11.015 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.095 4.964 -10.559 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.076 4.390 -9.254 1.00 0.00 H new ATOM 0 HG SER A 29 -7.166 6.705 -9.345 1.00 0.00 H new ATOM 371 N PRO A 30 -5.763 1.903 -11.952 1.00 0.00 N ATOM 372 CA PRO A 30 -5.860 0.440 -11.940 1.00 0.00 C ATOM 373 C PRO A 30 -5.144 -0.179 -10.744 1.00 0.00 C ATOM 374 O PRO A 30 -4.540 0.528 -9.936 1.00 0.00 O ATOM 375 CB PRO A 30 -5.173 0.029 -13.245 1.00 0.00 C ATOM 376 CG PRO A 30 -4.235 1.146 -13.548 1.00 0.00 C ATOM 377 CD PRO A 30 -4.901 2.395 -13.039 1.00 0.00 C ATOM 0 HA PRO A 30 -6.893 0.101 -11.860 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.640 -0.915 -13.132 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.898 -0.108 -14.048 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.272 0.991 -13.061 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.043 1.215 -14.619 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.172 3.120 -12.677 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -5.480 2.888 -13.820 1.00 0.00 H new ATOM 385 N LEU A 31 -5.214 -1.501 -10.638 1.00 0.00 N ATOM 386 CA LEU A 31 -4.572 -2.215 -9.540 1.00 0.00 C ATOM 387 C LEU A 31 -3.160 -2.647 -9.923 1.00 0.00 C ATOM 388 O LEU A 31 -2.975 -3.629 -10.642 1.00 0.00 O ATOM 389 CB LEU A 31 -5.402 -3.438 -9.146 1.00 0.00 C ATOM 390 CG LEU A 31 -6.872 -3.174 -8.816 1.00 0.00 C ATOM 391 CD1 LEU A 31 -7.664 -4.472 -8.832 1.00 0.00 C ATOM 392 CD2 LEU A 31 -6.999 -2.485 -7.465 1.00 0.00 C ATOM 0 H LEU A 31 -5.709 -2.100 -11.299 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.507 -1.538 -8.688 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.357 -4.160 -9.961 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.934 -3.906 -8.280 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.283 -2.513 -9.579 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.707 -4.264 -8.595 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.600 -4.925 -9.821 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.253 -5.158 -8.091 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.051 -2.305 -7.246 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.571 -3.121 -6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.466 -1.535 -7.490 1.00 0.00 H new ATOM 404 N ILE A 32 -2.169 -1.908 -9.437 1.00 0.00 N ATOM 405 CA ILE A 32 -0.774 -2.217 -9.726 1.00 0.00 C ATOM 406 C ILE A 32 -0.030 -2.634 -8.462 1.00 0.00 C ATOM 407 O ILE A 32 -0.514 -2.434 -7.348 1.00 0.00 O ATOM 408 CB ILE A 32 -0.051 -1.014 -10.360 1.00 0.00 C ATOM 409 CG1 ILE A 32 -0.269 0.243 -9.516 1.00 0.00 C ATOM 410 CG2 ILE A 32 -0.539 -0.793 -11.784 1.00 0.00 C ATOM 411 CD1 ILE A 32 0.797 1.298 -9.716 1.00 0.00 C ATOM 0 H ILE A 32 -2.306 -1.091 -8.841 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.774 -3.045 -10.435 1.00 0.00 H new ATOM 0 HB ILE A 32 1.018 -1.227 -10.391 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.242 0.670 -9.760 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.299 -0.037 -8.463 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.019 0.061 -12.219 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.337 -1.683 -12.380 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.611 -0.598 -11.775 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.578 2.160 -9.086 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.770 0.888 -9.445 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.812 1.606 -10.761 1.00 0.00 H new ATOM 423 N THR A 33 1.153 -3.215 -8.642 1.00 0.00 N ATOM 424 CA THR A 33 1.965 -3.661 -7.517 1.00 0.00 C ATOM 425 C THR A 33 2.936 -2.572 -7.075 1.00 0.00 C ATOM 426 O THR A 33 3.871 -2.213 -7.791 1.00 0.00 O ATOM 427 CB THR A 33 2.761 -4.932 -7.867 1.00 0.00 C ATOM 428 OG1 THR A 33 3.322 -4.812 -9.180 1.00 0.00 O ATOM 429 CG2 THR A 33 1.871 -6.164 -7.801 1.00 0.00 C ATOM 0 H THR A 33 1.570 -3.387 -9.557 1.00 0.00 H new ATOM 0 HA THR A 33 1.278 -3.885 -6.701 1.00 0.00 H new ATOM 0 HB THR A 33 3.563 -5.044 -7.138 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.730 -3.927 -9.282 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.456 -7.049 -8.052 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.469 -6.269 -6.793 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.050 -6.058 -8.510 1.00 0.00 H new ATOM 437 N PRO A 34 2.712 -2.033 -5.867 1.00 0.00 N ATOM 438 CA PRO A 34 3.558 -0.978 -5.302 1.00 0.00 C ATOM 439 C PRO A 34 4.946 -1.486 -4.926 1.00 0.00 C ATOM 440 O PRO A 34 5.948 -0.807 -5.149 1.00 0.00 O ATOM 441 CB PRO A 34 2.792 -0.541 -4.051 1.00 0.00 C ATOM 442 CG PRO A 34 1.978 -1.729 -3.671 1.00 0.00 C ATOM 443 CD PRO A 34 1.616 -2.413 -4.960 1.00 0.00 C ATOM 0 HA PRO A 34 3.734 -0.172 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 34 3.473 -0.255 -3.250 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.160 0.323 -4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.543 -2.397 -3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.084 -1.430 -3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.553 -3.494 -4.837 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.649 -2.078 -5.335 1.00 0.00 H new ATOM 451 N CYS A 35 4.997 -2.686 -4.356 1.00 0.00 N ATOM 452 CA CYS A 35 6.262 -3.286 -3.950 1.00 0.00 C ATOM 453 C CYS A 35 6.196 -4.808 -4.042 1.00 0.00 C ATOM 454 O CYS A 35 5.203 -5.370 -4.506 1.00 0.00 O ATOM 455 CB CYS A 35 6.613 -2.866 -2.521 1.00 0.00 C ATOM 456 SG CYS A 35 5.406 -3.405 -1.268 1.00 0.00 S ATOM 0 H CYS A 35 4.177 -3.261 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 35 7.038 -2.932 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.592 -3.272 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.698 -1.780 -2.484 1.00 0.00 H new ATOM 0 HG CYS A 35 5.991 -4.188 -0.410 1.00 0.00 H new ATOM 461 N HIS A 36 7.260 -5.469 -3.597 1.00 0.00 N ATOM 462 CA HIS A 36 7.323 -6.926 -3.629 1.00 0.00 C ATOM 463 C HIS A 36 6.236 -7.536 -2.750 1.00 0.00 C ATOM 464 O HIS A 36 5.551 -8.476 -3.155 1.00 0.00 O ATOM 465 CB HIS A 36 8.699 -7.407 -3.166 1.00 0.00 C ATOM 466 CG HIS A 36 9.807 -7.051 -4.109 1.00 0.00 C ATOM 467 ND1 HIS A 36 10.652 -7.988 -4.666 1.00 0.00 N ATOM 468 CD2 HIS A 36 10.204 -5.852 -4.595 1.00 0.00 C ATOM 469 CE1 HIS A 36 11.523 -7.380 -5.451 1.00 0.00 C ATOM 470 NE2 HIS A 36 11.273 -6.084 -5.426 1.00 0.00 N ATOM 0 H HIS A 36 8.090 -5.019 -3.210 1.00 0.00 H new ATOM 0 HA HIS A 36 7.159 -7.250 -4.657 1.00 0.00 H new ATOM 0 HB2 HIS A 36 8.914 -6.978 -2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.673 -8.490 -3.041 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.763 -4.892 -4.371 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.307 -7.861 -6.017 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.790 -5.371 -5.940 1.00 0.00 H new ATOM 478 N CYS A 37 6.082 -6.996 -1.546 1.00 0.00 N ATOM 479 CA CYS A 37 5.079 -7.487 -0.609 1.00 0.00 C ATOM 480 C CYS A 37 3.827 -7.953 -1.347 1.00 0.00 C ATOM 481 O CYS A 37 3.059 -7.142 -1.864 1.00 0.00 O ATOM 482 CB CYS A 37 4.714 -6.396 0.398 1.00 0.00 C ATOM 483 SG CYS A 37 6.081 -5.914 1.502 1.00 0.00 S ATOM 0 H CYS A 37 6.640 -6.217 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 37 5.503 -8.338 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.372 -5.515 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.877 -6.742 1.004 1.00 0.00 H new ATOM 0 HG CYS A 37 6.079 -4.623 1.657 1.00 0.00 H new ATOM 520 N LEU A 41 -4.869 -7.642 -0.712 1.00 0.00 N ATOM 521 CA LEU A 41 -5.356 -6.517 -1.502 1.00 0.00 C ATOM 522 C LEU A 41 -4.236 -5.518 -1.775 1.00 0.00 C ATOM 523 O LEU A 41 -4.488 -4.381 -2.176 1.00 0.00 O ATOM 524 CB LEU A 41 -6.510 -5.821 -0.778 1.00 0.00 C ATOM 525 CG LEU A 41 -7.703 -6.705 -0.413 1.00 0.00 C ATOM 526 CD1 LEU A 41 -8.233 -7.421 -1.645 1.00 0.00 C ATOM 527 CD2 LEU A 41 -7.315 -7.708 0.664 1.00 0.00 C ATOM 0 HA LEU A 41 -5.714 -6.903 -2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.122 -5.373 0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.867 -5.004 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.495 -6.068 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -9.082 -8.045 -1.366 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.551 -6.686 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.447 -8.046 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.177 -8.328 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.506 -8.340 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.984 -7.175 1.555 1.00 0.00 H new ATOM 539 N HIS A 42 -2.998 -5.951 -1.559 1.00 0.00 N ATOM 540 CA HIS A 42 -1.839 -5.095 -1.784 1.00 0.00 C ATOM 541 C HIS A 42 -2.011 -4.271 -3.057 1.00 0.00 C ATOM 542 O HIS A 42 -1.486 -3.163 -3.167 1.00 0.00 O ATOM 543 CB HIS A 42 -0.566 -5.938 -1.877 1.00 0.00 C ATOM 544 CG HIS A 42 0.669 -5.208 -1.446 1.00 0.00 C ATOM 545 ND1 HIS A 42 0.881 -4.787 -0.151 1.00 0.00 N ATOM 546 CD2 HIS A 42 1.761 -4.826 -2.148 1.00 0.00 C ATOM 547 CE1 HIS A 42 2.050 -4.176 -0.074 1.00 0.00 C ATOM 548 NE2 HIS A 42 2.604 -4.187 -1.273 1.00 0.00 N ATOM 0 H HIS A 42 -2.772 -6.889 -1.229 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.753 -4.412 -0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.685 -6.829 -1.261 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.438 -6.276 -2.905 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.937 -4.993 -3.200 1.00 0.00 H new ATOM 0 HE1 HIS A 42 2.479 -3.742 0.817 1.00 0.00 H new ATOM 0 HE2 HIS A 42 3.511 -3.786 -1.510 1.00 0.00 H new ATOM 556 N PHE A 43 -2.749 -4.820 -4.016 1.00 0.00 N ATOM 557 CA PHE A 43 -2.989 -4.137 -5.282 1.00 0.00 C ATOM 558 C PHE A 43 -3.726 -2.820 -5.058 1.00 0.00 C ATOM 559 O PHE A 43 -4.956 -2.781 -5.030 1.00 0.00 O ATOM 560 CB PHE A 43 -3.796 -5.032 -6.224 1.00 0.00 C ATOM 561 CG PHE A 43 -3.588 -6.500 -5.981 1.00 0.00 C ATOM 562 CD1 PHE A 43 -2.330 -7.066 -6.114 1.00 0.00 C ATOM 563 CD2 PHE A 43 -4.650 -7.313 -5.619 1.00 0.00 C ATOM 564 CE1 PHE A 43 -2.137 -8.416 -5.891 1.00 0.00 C ATOM 565 CE2 PHE A 43 -4.462 -8.664 -5.395 1.00 0.00 C ATOM 566 CZ PHE A 43 -3.203 -9.216 -5.530 1.00 0.00 C ATOM 0 H PHE A 43 -3.191 -5.736 -3.941 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.023 -3.920 -5.738 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.855 -4.800 -6.114 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.524 -4.800 -7.254 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.492 -6.446 -6.395 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.636 -6.886 -5.511 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.152 -8.846 -5.999 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.298 -9.287 -5.115 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.053 -10.271 -5.354 1.00 0.00 H new ATOM 576 N VAL A 44 -2.964 -1.742 -4.897 1.00 0.00 N ATOM 577 CA VAL A 44 -3.544 -0.423 -4.676 1.00 0.00 C ATOM 578 C VAL A 44 -3.645 0.359 -5.980 1.00 0.00 C ATOM 579 O VAL A 44 -3.127 -0.067 -7.014 1.00 0.00 O ATOM 580 CB VAL A 44 -2.715 0.392 -3.664 1.00 0.00 C ATOM 581 CG1 VAL A 44 -2.356 -0.462 -2.458 1.00 0.00 C ATOM 582 CG2 VAL A 44 -1.464 0.947 -4.327 1.00 0.00 C ATOM 0 H VAL A 44 -1.944 -1.757 -4.916 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.544 -0.581 -4.273 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.318 1.231 -3.317 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.771 0.130 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.269 -0.806 -1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.771 -1.322 -2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.890 1.520 -3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.856 0.124 -4.702 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.749 1.595 -5.156 1.00 0.00 H new ATOM 592 N HIS A 45 -4.314 1.506 -5.926 1.00 0.00 N ATOM 593 CA HIS A 45 -4.482 2.350 -7.105 1.00 0.00 C ATOM 594 C HIS A 45 -3.330 3.342 -7.231 1.00 0.00 C ATOM 595 O HIS A 45 -2.984 4.030 -6.272 1.00 0.00 O ATOM 596 CB HIS A 45 -5.812 3.101 -7.035 1.00 0.00 C ATOM 597 CG HIS A 45 -7.002 2.242 -7.334 1.00 0.00 C ATOM 598 ND1 HIS A 45 -8.299 2.642 -7.092 1.00 0.00 N ATOM 599 CD2 HIS A 45 -7.085 0.997 -7.860 1.00 0.00 C ATOM 600 CE1 HIS A 45 -9.129 1.680 -7.455 1.00 0.00 C ATOM 601 NE2 HIS A 45 -8.417 0.671 -7.924 1.00 0.00 N ATOM 0 H HIS A 45 -4.749 1.873 -5.079 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.482 1.707 -7.985 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -5.925 3.530 -6.040 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -5.788 3.932 -7.740 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -8.575 3.540 -6.695 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -6.258 0.376 -8.171 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.206 1.713 -7.381 1.00 0.00 H new ATOM 609 N GLN A 46 -2.741 3.408 -8.421 1.00 0.00 N ATOM 610 CA GLN A 46 -1.627 4.315 -8.671 1.00 0.00 C ATOM 611 C GLN A 46 -1.858 5.662 -7.993 1.00 0.00 C ATOM 612 O GLN A 46 -0.940 6.240 -7.412 1.00 0.00 O ATOM 613 CB GLN A 46 -1.433 4.516 -10.175 1.00 0.00 C ATOM 614 CG GLN A 46 -0.390 5.567 -10.520 1.00 0.00 C ATOM 615 CD GLN A 46 1.020 5.120 -10.189 1.00 0.00 C ATOM 616 OE1 GLN A 46 1.317 4.756 -9.051 1.00 0.00 O ATOM 617 NE2 GLN A 46 1.899 5.146 -11.184 1.00 0.00 N ATOM 0 H GLN A 46 -3.016 2.845 -9.226 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.726 3.867 -8.251 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.143 3.567 -10.625 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.386 4.802 -10.621 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.453 5.801 -11.583 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.613 6.486 -9.978 1.00 0.00 H new ATOM 0 HE21 GLN A 46 1.610 5.455 -12.112 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.863 4.857 -11.020 1.00 0.00 H new ATOM 626 N ALA A 47 -3.089 6.154 -8.070 1.00 0.00 N ATOM 627 CA ALA A 47 -3.441 7.431 -7.462 1.00 0.00 C ATOM 628 C ALA A 47 -3.538 7.309 -5.945 1.00 0.00 C ATOM 629 O ALA A 47 -2.801 7.969 -5.211 1.00 0.00 O ATOM 630 CB ALA A 47 -4.753 7.946 -8.036 1.00 0.00 C ATOM 0 H ALA A 47 -3.860 5.688 -8.548 1.00 0.00 H new ATOM 0 HA ALA A 47 -2.650 8.145 -7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.003 8.900 -7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.651 8.081 -9.113 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.546 7.226 -7.834 1.00 0.00 H new ATOM 636 N CYS A 48 -4.450 6.462 -5.481 1.00 0.00 N ATOM 637 CA CYS A 48 -4.644 6.253 -4.052 1.00 0.00 C ATOM 638 C CYS A 48 -3.304 6.176 -3.326 1.00 0.00 C ATOM 639 O CYS A 48 -3.118 6.788 -2.274 1.00 0.00 O ATOM 640 CB CYS A 48 -5.445 4.973 -3.806 1.00 0.00 C ATOM 641 SG CYS A 48 -7.188 5.075 -4.324 1.00 0.00 S ATOM 0 H CYS A 48 -5.067 5.908 -6.075 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.201 7.103 -3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.967 4.150 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.406 4.732 -2.744 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.781 3.945 -4.078 1.00 0.00 H new ATOM 646 N LEU A 49 -2.373 5.419 -3.896 1.00 0.00 N ATOM 647 CA LEU A 49 -1.048 5.261 -3.305 1.00 0.00 C ATOM 648 C LEU A 49 -0.472 6.611 -2.891 1.00 0.00 C ATOM 649 O LEU A 49 0.029 6.767 -1.777 1.00 0.00 O ATOM 650 CB LEU A 49 -0.106 4.572 -4.293 1.00 0.00 C ATOM 651 CG LEU A 49 1.337 4.382 -3.824 1.00 0.00 C ATOM 652 CD1 LEU A 49 1.389 3.446 -2.626 1.00 0.00 C ATOM 653 CD2 LEU A 49 2.201 3.849 -4.957 1.00 0.00 C ATOM 0 H LEU A 49 -2.511 4.905 -4.766 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.146 4.641 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.520 3.593 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.093 5.151 -5.216 1.00 0.00 H new ATOM 0 HG LEU A 49 1.731 5.352 -3.520 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.423 3.322 -2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.804 3.868 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.977 2.476 -2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.224 3.720 -4.605 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.809 2.889 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 49 2.189 4.556 -5.787 1.00 0.00 H new ATOM 665 N GLN A 50 -0.548 7.583 -3.794 1.00 0.00 N ATOM 666 CA GLN A 50 -0.035 8.920 -3.521 1.00 0.00 C ATOM 667 C GLN A 50 -0.582 9.455 -2.202 1.00 0.00 C ATOM 668 O GLN A 50 0.179 9.844 -1.316 1.00 0.00 O ATOM 669 CB GLN A 50 -0.401 9.872 -4.661 1.00 0.00 C ATOM 670 CG GLN A 50 0.038 9.378 -6.030 1.00 0.00 C ATOM 671 CD GLN A 50 -0.813 9.939 -7.153 1.00 0.00 C ATOM 672 OE1 GLN A 50 -1.759 10.690 -6.915 1.00 0.00 O ATOM 673 NE2 GLN A 50 -0.479 9.577 -8.386 1.00 0.00 N ATOM 0 H GLN A 50 -0.960 7.470 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 50 1.050 8.856 -3.444 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.481 10.021 -4.667 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.054 10.844 -4.472 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.079 9.655 -6.195 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.010 8.289 -6.052 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.313 8.952 -8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.014 9.924 -9.182 1.00 0.00 H new ATOM 682 N GLN A 51 -1.905 9.470 -2.078 1.00 0.00 N ATOM 683 CA GLN A 51 -2.553 9.958 -0.867 1.00 0.00 C ATOM 684 C GLN A 51 -1.971 9.284 0.371 1.00 0.00 C ATOM 685 O GLN A 51 -1.726 9.936 1.387 1.00 0.00 O ATOM 686 CB GLN A 51 -4.061 9.711 -0.935 1.00 0.00 C ATOM 687 CG GLN A 51 -4.792 10.659 -1.872 1.00 0.00 C ATOM 688 CD GLN A 51 -6.294 10.456 -1.854 1.00 0.00 C ATOM 689 OE1 GLN A 51 -6.786 9.417 -1.412 1.00 0.00 O ATOM 690 NE2 GLN A 51 -7.032 11.450 -2.334 1.00 0.00 N ATOM 0 H GLN A 51 -2.549 9.150 -2.801 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.371 11.030 -0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.238 8.685 -1.259 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.482 9.807 0.066 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.565 11.688 -1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.422 10.517 -2.887 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.582 12.293 -2.690 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.049 11.370 -2.346 1.00 0.00 H new ATOM 699 N TRP A 52 -1.752 7.978 0.280 1.00 0.00 N ATOM 700 CA TRP A 52 -1.199 7.215 1.393 1.00 0.00 C ATOM 701 C TRP A 52 0.252 7.606 1.652 1.00 0.00 C ATOM 702 O TRP A 52 0.686 7.690 2.802 1.00 0.00 O ATOM 703 CB TRP A 52 -1.293 5.716 1.108 1.00 0.00 C ATOM 704 CG TRP A 52 -0.585 4.872 2.125 1.00 0.00 C ATOM 705 CD1 TRP A 52 -1.145 4.236 3.195 1.00 0.00 C ATOM 706 CD2 TRP A 52 0.815 4.576 2.166 1.00 0.00 C ATOM 707 NE1 TRP A 52 -0.177 3.561 3.900 1.00 0.00 N ATOM 708 CE2 TRP A 52 1.033 3.753 3.289 1.00 0.00 C ATOM 709 CE3 TRP A 52 1.905 4.923 1.364 1.00 0.00 C ATOM 710 CZ2 TRP A 52 2.297 3.276 3.627 1.00 0.00 C ATOM 711 CZ3 TRP A 52 3.158 4.448 1.701 1.00 0.00 C ATOM 712 CH2 TRP A 52 3.346 3.632 2.824 1.00 0.00 C ATOM 0 H TRP A 52 -1.949 7.424 -0.554 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.783 7.445 2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.343 5.425 1.073 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.873 5.514 0.123 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.194 4.260 3.450 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.335 3.007 4.742 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.771 5.551 0.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.444 2.647 4.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.007 4.710 1.088 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.338 3.277 3.061 1.00 0.00 H new ATOM 723 N ILE A 53 0.997 7.843 0.578 1.00 0.00 N ATOM 724 CA ILE A 53 2.399 8.226 0.691 1.00 0.00 C ATOM 725 C ILE A 53 2.554 9.518 1.485 1.00 0.00 C ATOM 726 O ILE A 53 3.314 9.579 2.452 1.00 0.00 O ATOM 727 CB ILE A 53 3.046 8.408 -0.695 1.00 0.00 C ATOM 728 CG1 ILE A 53 3.298 7.047 -1.347 1.00 0.00 C ATOM 729 CG2 ILE A 53 4.344 9.192 -0.574 1.00 0.00 C ATOM 730 CD1 ILE A 53 3.652 7.136 -2.815 1.00 0.00 C ATOM 0 H ILE A 53 0.653 7.777 -0.380 1.00 0.00 H new ATOM 0 HA ILE A 53 2.906 7.417 1.217 1.00 0.00 H new ATOM 0 HB ILE A 53 2.361 8.972 -1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.106 6.543 -0.817 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.408 6.428 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.790 9.313 -1.561 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.138 10.173 -0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.036 8.653 0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.817 6.134 -3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.835 7.611 -3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.560 7.727 -2.935 1.00 0.00 H new ATOM 742 N LYS A 54 1.826 10.551 1.073 1.00 0.00 N ATOM 743 CA LYS A 54 1.879 11.842 1.747 1.00 0.00 C ATOM 744 C LYS A 54 1.374 11.728 3.182 1.00 0.00 C ATOM 745 O LYS A 54 2.019 12.203 4.117 1.00 0.00 O ATOM 746 CB LYS A 54 1.047 12.874 0.983 1.00 0.00 C ATOM 747 CG LYS A 54 1.435 13.006 -0.480 1.00 0.00 C ATOM 748 CD LYS A 54 0.666 14.124 -1.163 1.00 0.00 C ATOM 749 CE LYS A 54 1.263 15.486 -0.846 1.00 0.00 C ATOM 750 NZ LYS A 54 0.584 16.578 -1.597 1.00 0.00 N ATOM 0 H LYS A 54 1.192 10.518 0.275 1.00 0.00 H new ATOM 0 HA LYS A 54 2.919 12.168 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.006 12.599 1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.153 13.845 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.505 13.199 -0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.243 12.064 -0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.672 13.965 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.376 14.099 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.183 15.677 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.325 15.483 -1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.020 17.490 -1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.682 16.410 -2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.425 16.598 -1.344 1.00 0.00 H new ATOM 764 N SER A 55 0.217 11.095 3.348 1.00 0.00 N ATOM 765 CA SER A 55 -0.376 10.921 4.669 1.00 0.00 C ATOM 766 C SER A 55 0.658 10.405 5.665 1.00 0.00 C ATOM 767 O SER A 55 0.964 11.066 6.658 1.00 0.00 O ATOM 768 CB SER A 55 -1.558 9.953 4.597 1.00 0.00 C ATOM 769 OG SER A 55 -2.722 10.605 4.119 1.00 0.00 O ATOM 0 H SER A 55 -0.328 10.694 2.585 1.00 0.00 H new ATOM 0 HA SER A 55 -0.731 11.893 5.011 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.309 9.119 3.941 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.751 9.535 5.585 1.00 0.00 H new ATOM 0 HG SER A 55 -2.717 10.607 3.139 1.00 0.00 H new ATOM 775 N SER A 56 1.193 9.219 5.392 1.00 0.00 N ATOM 776 CA SER A 56 2.191 8.611 6.265 1.00 0.00 C ATOM 777 C SER A 56 3.582 9.162 5.967 1.00 0.00 C ATOM 778 O SER A 56 4.591 8.567 6.345 1.00 0.00 O ATOM 779 CB SER A 56 2.186 7.090 6.098 1.00 0.00 C ATOM 780 OG SER A 56 2.215 6.727 4.729 1.00 0.00 O ATOM 0 H SER A 56 0.952 8.660 4.573 1.00 0.00 H new ATOM 0 HA SER A 56 1.935 8.858 7.295 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.048 6.662 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.296 6.672 6.569 1.00 0.00 H new ATOM 0 HG SER A 56 1.345 6.919 4.321 1.00 0.00 H new ATOM 786 N ASP A 57 3.626 10.301 5.285 1.00 0.00 N ATOM 787 CA ASP A 57 4.893 10.935 4.936 1.00 0.00 C ATOM 788 C ASP A 57 5.964 9.886 4.650 1.00 0.00 C ATOM 789 O ASP A 57 7.120 10.040 5.045 1.00 0.00 O ATOM 790 CB ASP A 57 5.354 11.858 6.065 1.00 0.00 C ATOM 791 CG ASP A 57 4.734 13.239 5.973 1.00 0.00 C ATOM 792 OD1 ASP A 57 3.491 13.326 5.880 1.00 0.00 O ATOM 793 OD2 ASP A 57 5.491 14.231 5.994 1.00 0.00 O ATOM 0 H ASP A 57 2.800 10.804 4.963 1.00 0.00 H new ATOM 0 HA ASP A 57 4.739 11.527 4.034 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.096 11.410 7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.440 11.948 6.037 1.00 0.00 H new ATOM 798 N THR A 58 5.571 8.819 3.962 1.00 0.00 N ATOM 799 CA THR A 58 6.496 7.744 3.625 1.00 0.00 C ATOM 800 C THR A 58 6.392 7.370 2.151 1.00 0.00 C ATOM 801 O THR A 58 5.325 6.985 1.673 1.00 0.00 O ATOM 802 CB THR A 58 6.236 6.490 4.481 1.00 0.00 C ATOM 803 OG1 THR A 58 6.342 6.815 5.871 1.00 0.00 O ATOM 804 CG2 THR A 58 7.222 5.385 4.136 1.00 0.00 C ATOM 0 H THR A 58 4.618 8.676 3.627 1.00 0.00 H new ATOM 0 HA THR A 58 7.500 8.115 3.832 1.00 0.00 H new ATOM 0 HB THR A 58 5.228 6.134 4.268 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.493 7.190 6.185 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.019 4.510 4.753 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.117 5.119 3.084 1.00 0.00 H new ATOM 0 HG23 THR A 58 8.238 5.733 4.323 1.00 0.00 H new ATOM 812 N ARG A 59 7.506 7.487 1.436 1.00 0.00 N ATOM 813 CA ARG A 59 7.539 7.161 0.015 1.00 0.00 C ATOM 814 C ARG A 59 7.775 5.668 -0.195 1.00 0.00 C ATOM 815 O ARG A 59 7.157 5.048 -1.062 1.00 0.00 O ATOM 816 CB ARG A 59 8.633 7.966 -0.689 1.00 0.00 C ATOM 817 CG ARG A 59 8.495 9.469 -0.509 1.00 0.00 C ATOM 818 CD ARG A 59 8.980 10.223 -1.737 1.00 0.00 C ATOM 819 NE ARG A 59 9.053 11.663 -1.501 1.00 0.00 N ATOM 820 CZ ARG A 59 10.146 12.281 -1.069 1.00 0.00 C ATOM 821 NH1 ARG A 59 11.252 11.590 -0.827 1.00 0.00 N ATOM 822 NH2 ARG A 59 10.135 13.594 -0.878 1.00 0.00 N ATOM 0 H ARG A 59 8.397 7.805 1.817 1.00 0.00 H new ATOM 0 HA ARG A 59 6.572 7.422 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.605 7.651 -0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.616 7.733 -1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.452 9.719 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.066 9.786 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.964 9.852 -2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.308 10.026 -2.572 1.00 0.00 H new ATOM 0 HE ARG A 59 8.219 12.224 -1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.265 10.581 -0.973 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.090 12.068 -0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.287 14.129 -1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.975 14.068 -0.546 1.00 0.00 H new ATOM 836 N CYS A 60 8.672 5.099 0.601 1.00 0.00 N ATOM 837 CA CYS A 60 8.991 3.679 0.502 1.00 0.00 C ATOM 838 C CYS A 60 8.037 2.846 1.352 1.00 0.00 C ATOM 839 O CYS A 60 7.177 3.386 2.049 1.00 0.00 O ATOM 840 CB CYS A 60 10.434 3.427 0.939 1.00 0.00 C ATOM 841 SG CYS A 60 11.644 4.515 0.150 1.00 0.00 S ATOM 0 H CYS A 60 9.192 5.599 1.323 1.00 0.00 H new ATOM 0 HA CYS A 60 8.877 3.379 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.502 3.549 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 60 10.694 2.392 0.718 1.00 0.00 H new ATOM 0 HG CYS A 60 12.835 4.227 0.585 1.00 0.00 H new ATOM 847 N CYS A 61 8.193 1.528 1.289 1.00 0.00 N ATOM 848 CA CYS A 61 7.345 0.620 2.052 1.00 0.00 C ATOM 849 C CYS A 61 7.644 0.721 3.545 1.00 0.00 C ATOM 850 O CYS A 61 8.631 1.334 3.950 1.00 0.00 O ATOM 851 CB CYS A 61 7.548 -0.820 1.576 1.00 0.00 C ATOM 852 SG CYS A 61 6.240 -1.971 2.110 1.00 0.00 S ATOM 0 H CYS A 61 8.899 1.065 0.717 1.00 0.00 H new ATOM 0 HA CYS A 61 6.307 0.908 1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.601 -0.827 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.508 -1.181 1.945 1.00 0.00 H new ATOM 0 HG CYS A 61 5.774 -2.608 1.077 1.00 0.00 H new ATOM 857 N GLU A 62 6.784 0.114 4.357 1.00 0.00 N ATOM 858 CA GLU A 62 6.956 0.136 5.805 1.00 0.00 C ATOM 859 C GLU A 62 7.849 -1.013 6.265 1.00 0.00 C ATOM 860 O GLU A 62 8.558 -0.902 7.265 1.00 0.00 O ATOM 861 CB GLU A 62 5.598 0.052 6.504 1.00 0.00 C ATOM 862 CG GLU A 62 4.694 -1.036 5.948 1.00 0.00 C ATOM 863 CD GLU A 62 3.883 -0.568 4.755 1.00 0.00 C ATOM 864 OE1 GLU A 62 3.470 0.611 4.745 1.00 0.00 O ATOM 865 OE2 GLU A 62 3.661 -1.380 3.833 1.00 0.00 O ATOM 0 H GLU A 62 5.962 -0.398 4.037 1.00 0.00 H new ATOM 0 HA GLU A 62 7.437 1.077 6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.757 -0.127 7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.093 1.014 6.415 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.301 -1.893 5.656 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.017 -1.376 6.732 1.00 0.00 H new ATOM 872 N LEU A 63 7.807 -2.118 5.527 1.00 0.00 N ATOM 873 CA LEU A 63 8.611 -3.289 5.859 1.00 0.00 C ATOM 874 C LEU A 63 9.802 -3.417 4.914 1.00 0.00 C ATOM 875 O LEU A 63 10.945 -3.174 5.302 1.00 0.00 O ATOM 876 CB LEU A 63 7.755 -4.555 5.792 1.00 0.00 C ATOM 877 CG LEU A 63 6.505 -4.567 6.673 1.00 0.00 C ATOM 878 CD1 LEU A 63 5.462 -5.518 6.107 1.00 0.00 C ATOM 879 CD2 LEU A 63 6.863 -4.954 8.101 1.00 0.00 C ATOM 0 H LEU A 63 7.225 -2.227 4.696 1.00 0.00 H new ATOM 0 HA LEU A 63 8.987 -3.165 6.874 1.00 0.00 H new ATOM 0 HB2 LEU A 63 7.448 -4.707 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.378 -5.406 6.068 1.00 0.00 H new ATOM 0 HG LEU A 63 6.082 -3.562 6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.580 -5.513 6.747 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.184 -5.197 5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.874 -6.526 6.064 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.962 -4.957 8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.310 -5.948 8.107 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.574 -4.234 8.506 1.00 0.00 H new ATOM 891 N CYS A 64 9.527 -3.798 3.671 1.00 0.00 N ATOM 892 CA CYS A 64 10.574 -3.956 2.670 1.00 0.00 C ATOM 893 C CYS A 64 11.202 -2.610 2.321 1.00 0.00 C ATOM 894 O CYS A 64 12.192 -2.543 1.592 1.00 0.00 O ATOM 895 CB CYS A 64 10.007 -4.609 1.407 1.00 0.00 C ATOM 896 SG CYS A 64 8.985 -3.497 0.390 1.00 0.00 S ATOM 0 H CYS A 64 8.587 -4.003 3.333 1.00 0.00 H new ATOM 0 HA CYS A 64 11.347 -4.600 3.089 1.00 0.00 H new ATOM 0 HB2 CYS A 64 10.833 -4.981 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 64 9.408 -5.473 1.695 1.00 0.00 H new ATOM 0 HG CYS A 64 7.921 -3.156 1.055 1.00 0.00 H new ATOM 901 N LYS A 65 10.619 -1.538 2.847 1.00 0.00 N ATOM 902 CA LYS A 65 11.120 -0.192 2.594 1.00 0.00 C ATOM 903 C LYS A 65 11.468 -0.009 1.120 1.00 0.00 C ATOM 904 O LYS A 65 12.556 0.457 0.783 1.00 0.00 O ATOM 905 CB LYS A 65 12.352 0.086 3.458 1.00 0.00 C ATOM 906 CG LYS A 65 12.100 -0.080 4.947 1.00 0.00 C ATOM 907 CD LYS A 65 11.509 1.179 5.557 1.00 0.00 C ATOM 908 CE LYS A 65 12.593 2.101 6.095 1.00 0.00 C ATOM 909 NZ LYS A 65 13.030 3.096 5.076 1.00 0.00 N ATOM 0 H LYS A 65 9.798 -1.575 3.452 1.00 0.00 H new ATOM 0 HA LYS A 65 10.334 0.517 2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 65 13.156 -0.586 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.697 1.102 3.267 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.422 -0.917 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 65 13.036 -0.324 5.450 1.00 0.00 H new ATOM 0 HD2 LYS A 65 10.921 1.707 4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.827 0.908 6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.221 2.623 6.977 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.450 1.507 6.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.496 3.896 5.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.698 2.647 4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.202 3.440 4.549 1.00 0.00 H new ATOM 923 N TYR A 66 10.537 -0.378 0.247 1.00 0.00 N ATOM 924 CA TYR A 66 10.746 -0.255 -1.190 1.00 0.00 C ATOM 925 C TYR A 66 10.067 0.998 -1.735 1.00 0.00 C ATOM 926 O TYR A 66 8.886 1.235 -1.485 1.00 0.00 O ATOM 927 CB TYR A 66 10.211 -1.493 -1.912 1.00 0.00 C ATOM 928 CG TYR A 66 10.362 -1.429 -3.415 1.00 0.00 C ATOM 929 CD1 TYR A 66 11.602 -1.610 -4.017 1.00 0.00 C ATOM 930 CD2 TYR A 66 9.266 -1.188 -4.234 1.00 0.00 C ATOM 931 CE1 TYR A 66 11.745 -1.552 -5.390 1.00 0.00 C ATOM 932 CE2 TYR A 66 9.399 -1.130 -5.608 1.00 0.00 C ATOM 933 CZ TYR A 66 10.641 -1.313 -6.181 1.00 0.00 C ATOM 934 OH TYR A 66 10.778 -1.255 -7.549 1.00 0.00 O ATOM 0 H TYR A 66 9.630 -0.765 0.510 1.00 0.00 H new ATOM 0 HA TYR A 66 11.818 -0.172 -1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 66 10.733 -2.374 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 66 9.157 -1.620 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 66 12.469 -1.799 -3.401 1.00 0.00 H new ATOM 0 HD2 TYR A 66 8.293 -1.043 -3.789 1.00 0.00 H new ATOM 0 HE1 TYR A 66 12.716 -1.693 -5.841 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.536 -0.943 -6.230 1.00 0.00 H new ATOM 0 HH TYR A 66 9.905 -1.080 -7.958 1.00 0.00 H new ATOM 944 N GLU A 67 10.824 1.797 -2.480 1.00 0.00 N ATOM 945 CA GLU A 67 10.296 3.026 -3.060 1.00 0.00 C ATOM 946 C GLU A 67 9.143 2.727 -4.014 1.00 0.00 C ATOM 947 O GLU A 67 9.334 2.105 -5.060 1.00 0.00 O ATOM 948 CB GLU A 67 11.401 3.783 -3.800 1.00 0.00 C ATOM 949 CG GLU A 67 11.231 5.293 -3.770 1.00 0.00 C ATOM 950 CD GLU A 67 12.487 6.031 -4.191 1.00 0.00 C ATOM 951 OE1 GLU A 67 13.508 5.914 -3.482 1.00 0.00 O ATOM 952 OE2 GLU A 67 12.448 6.724 -5.229 1.00 0.00 O ATOM 0 H GLU A 67 11.804 1.615 -2.696 1.00 0.00 H new ATOM 0 HA GLU A 67 9.920 3.648 -2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 67 12.364 3.526 -3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 67 11.426 3.449 -4.837 1.00 0.00 H new ATOM 0 HG2 GLU A 67 10.410 5.575 -4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.952 5.603 -2.763 1.00 0.00 H new ATOM 959 N PHE A 68 7.947 3.172 -3.646 1.00 0.00 N ATOM 960 CA PHE A 68 6.762 2.951 -4.467 1.00 0.00 C ATOM 961 C PHE A 68 6.812 3.800 -5.733 1.00 0.00 C ATOM 962 O PHE A 68 7.560 4.776 -5.810 1.00 0.00 O ATOM 963 CB PHE A 68 5.496 3.276 -3.671 1.00 0.00 C ATOM 964 CG PHE A 68 5.319 2.419 -2.450 1.00 0.00 C ATOM 965 CD1 PHE A 68 5.300 1.038 -2.553 1.00 0.00 C ATOM 966 CD2 PHE A 68 5.171 2.996 -1.199 1.00 0.00 C ATOM 967 CE1 PHE A 68 5.138 0.247 -1.432 1.00 0.00 C ATOM 968 CE2 PHE A 68 5.009 2.210 -0.074 1.00 0.00 C ATOM 969 CZ PHE A 68 4.991 0.833 -0.190 1.00 0.00 C ATOM 0 H PHE A 68 7.772 3.688 -2.784 1.00 0.00 H new ATOM 0 HA PHE A 68 6.741 1.900 -4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 68 5.525 4.323 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.628 3.155 -4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 68 5.413 0.574 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.182 4.072 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 68 5.126 -0.829 -1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 68 4.896 2.672 0.896 1.00 0.00 H new ATOM 0 HZ PHE A 68 4.862 0.217 0.688 1.00 0.00 H new ATOM 979 N ILE A 69 6.012 3.421 -6.724 1.00 0.00 N ATOM 980 CA ILE A 69 5.964 4.147 -7.987 1.00 0.00 C ATOM 981 C ILE A 69 5.540 5.596 -7.773 1.00 0.00 C ATOM 982 O ILE A 69 4.349 5.904 -7.726 1.00 0.00 O ATOM 983 CB ILE A 69 4.996 3.482 -8.983 1.00 0.00 C ATOM 984 CG1 ILE A 69 5.434 2.045 -9.272 1.00 0.00 C ATOM 985 CG2 ILE A 69 4.923 4.289 -10.271 1.00 0.00 C ATOM 986 CD1 ILE A 69 4.830 1.028 -8.330 1.00 0.00 C ATOM 0 H ILE A 69 5.388 2.615 -6.677 1.00 0.00 H new ATOM 0 HA ILE A 69 6.972 4.124 -8.402 1.00 0.00 H new ATOM 0 HB ILE A 69 4.002 3.456 -8.537 1.00 0.00 H new ATOM 0 HG12 ILE A 69 5.159 1.789 -10.295 1.00 0.00 H new ATOM 0 HG13 ILE A 69 6.521 1.986 -9.210 1.00 0.00 H new ATOM 0 HG21 ILE A 69 4.235 3.806 -10.965 1.00 0.00 H new ATOM 0 HG22 ILE A 69 4.568 5.296 -10.050 1.00 0.00 H new ATOM 0 HG23 ILE A 69 5.914 4.344 -10.722 1.00 0.00 H new ATOM 0 HD11 ILE A 69 5.185 0.032 -8.594 1.00 0.00 H new ATOM 0 HD12 ILE A 69 5.126 1.259 -7.307 1.00 0.00 H new ATOM 0 HD13 ILE A 69 3.743 1.059 -8.409 1.00 0.00 H new