USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 266 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 32 CYS SG : rot 180:sc= 0.0015 USER MOD Set 1.2: A 35 CYS SG : rot 81:sc= 0 USER MOD Set 2.1: A 18 CYS SG : rot 160:sc= 0.669 USER MOD Set 2.2: A 21 CYS SG : rot 128:sc= -0.803 USER MOD Set 2.3: A 40 HIS : no HE2:sc= -3.85! C(o=-4.9!,f=-5.9!) USER MOD Set 2.4: A 43 CYS SG : rot -151:sc= -0.882 USER MOD Single : A 17 MET CE :methyl -133:sc= -0.73 (180deg=-3.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -8.100 -6.652 0.812 1.00 0.00 N ATOM 192 CA GLU A 16 -7.039 -6.116 1.657 1.00 0.00 C ATOM 193 C GLU A 16 -7.454 -4.786 2.276 1.00 0.00 C ATOM 194 O GLU A 16 -7.912 -3.881 1.579 1.00 0.00 O ATOM 195 CB GLU A 16 -5.755 -5.934 0.844 1.00 0.00 C ATOM 196 CG GLU A 16 -5.893 -4.944 -0.299 1.00 0.00 C ATOM 197 CD GLU A 16 -4.670 -4.910 -1.195 1.00 0.00 C ATOM 198 OE1 GLU A 16 -4.141 -5.994 -1.517 1.00 0.00 O ATOM 199 OE2 GLU A 16 -4.242 -3.799 -1.571 1.00 0.00 O ATOM 0 HA GLU A 16 -6.855 -6.828 2.461 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.959 -5.600 1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.450 -6.900 0.442 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.768 -5.203 -0.895 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.068 -3.948 0.108 1.00 0.00 H new ATOM 206 N MET A 17 -7.293 -4.675 3.591 1.00 0.00 N ATOM 207 CA MET A 17 -7.651 -3.454 4.305 1.00 0.00 C ATOM 208 C MET A 17 -6.542 -3.043 5.268 1.00 0.00 C ATOM 209 O MET A 17 -5.856 -3.891 5.840 1.00 0.00 O ATOM 210 CB MET A 17 -8.960 -3.653 5.072 1.00 0.00 C ATOM 211 CG MET A 17 -10.098 -4.172 4.207 1.00 0.00 C ATOM 212 SD MET A 17 -11.689 -4.129 5.055 1.00 0.00 S ATOM 213 CE MET A 17 -12.494 -2.779 4.197 1.00 0.00 C ATOM 0 H MET A 17 -6.917 -5.415 4.184 1.00 0.00 H new ATOM 0 HA MET A 17 -7.784 -2.659 3.572 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.789 -4.352 5.891 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.258 -2.704 5.519 1.00 0.00 H new ATOM 0 HG2 MET A 17 -10.159 -3.575 3.297 1.00 0.00 H new ATOM 0 HG3 MET A 17 -9.880 -5.196 3.903 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.946 -2.104 4.924 1.00 0.00 H new ATOM 0 HE2 MET A 17 -11.759 -2.234 3.605 1.00 0.00 H new ATOM 0 HE3 MET A 17 -13.268 -3.176 3.540 1.00 0.00 H new ATOM 223 N CYS A 18 -6.370 -1.737 5.442 1.00 0.00 N ATOM 224 CA CYS A 18 -5.343 -1.212 6.334 1.00 0.00 C ATOM 225 C CYS A 18 -5.442 -1.855 7.714 1.00 0.00 C ATOM 226 O CYS A 18 -6.525 -2.242 8.154 1.00 0.00 O ATOM 227 CB CYS A 18 -5.474 0.307 6.457 1.00 0.00 C ATOM 228 SG CYS A 18 -4.105 1.100 7.361 1.00 0.00 S ATOM 0 H CYS A 18 -6.929 -1.022 4.977 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.369 -1.453 5.909 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.533 0.738 5.458 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.412 0.541 6.961 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.062 2.364 7.061 1.00 0.00 H new ATOM 233 N ASP A 19 -4.306 -1.966 8.392 1.00 0.00 N ATOM 234 CA ASP A 19 -4.263 -2.561 9.723 1.00 0.00 C ATOM 235 C ASP A 19 -4.586 -1.522 10.793 1.00 0.00 C ATOM 236 O ASP A 19 -4.586 -1.825 11.987 1.00 0.00 O ATOM 237 CB ASP A 19 -2.887 -3.174 9.988 1.00 0.00 C ATOM 238 CG ASP A 19 -2.913 -4.195 11.108 1.00 0.00 C ATOM 239 OD1 ASP A 19 -3.426 -5.310 10.880 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.422 -3.878 12.212 1.00 0.00 O ATOM 0 H ASP A 19 -3.401 -1.652 8.042 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.016 -3.348 9.767 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.522 -3.648 9.077 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.182 -2.382 10.239 1.00 0.00 H new ATOM 245 N VAL A 20 -4.860 -0.297 10.357 1.00 0.00 N ATOM 246 CA VAL A 20 -5.184 0.787 11.277 1.00 0.00 C ATOM 247 C VAL A 20 -6.493 1.465 10.887 1.00 0.00 C ATOM 248 O VAL A 20 -7.191 2.024 11.735 1.00 0.00 O ATOM 249 CB VAL A 20 -4.064 1.843 11.318 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.358 2.893 12.377 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.717 1.182 11.569 1.00 0.00 C ATOM 0 H VAL A 20 -4.864 -0.030 9.373 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.289 0.342 12.266 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.023 2.341 10.349 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.555 3.630 12.391 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.302 3.388 12.147 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.428 2.415 13.354 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.937 1.943 11.595 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.742 0.656 12.523 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.505 0.473 10.769 1.00 0.00 H new ATOM 261 N CYS A 21 -6.821 1.411 9.601 1.00 0.00 N ATOM 262 CA CYS A 21 -8.046 2.019 9.098 1.00 0.00 C ATOM 263 C CYS A 21 -9.041 0.951 8.653 1.00 0.00 C ATOM 264 O CYS A 21 -10.248 1.191 8.614 1.00 0.00 O ATOM 265 CB CYS A 21 -7.733 2.957 7.931 1.00 0.00 C ATOM 266 SG CYS A 21 -6.454 4.202 8.299 1.00 0.00 S ATOM 0 H CYS A 21 -6.255 0.952 8.888 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.495 2.594 9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.410 2.362 7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.649 3.469 7.635 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.536 4.165 7.380 1.00 0.00 H new ATOM 271 N GLU A 22 -8.526 -0.228 8.320 1.00 0.00 N ATOM 272 CA GLU A 22 -9.370 -1.332 7.878 1.00 0.00 C ATOM 273 C GLU A 22 -10.218 -0.922 6.678 1.00 0.00 C ATOM 274 O GLU A 22 -11.399 -1.259 6.594 1.00 0.00 O ATOM 275 CB GLU A 22 -10.274 -1.801 9.019 1.00 0.00 C ATOM 276 CG GLU A 22 -9.587 -2.746 9.991 1.00 0.00 C ATOM 277 CD GLU A 22 -10.475 -3.127 11.160 1.00 0.00 C ATOM 278 OE1 GLU A 22 -11.454 -3.870 10.942 1.00 0.00 O ATOM 279 OE2 GLU A 22 -10.190 -2.682 12.291 1.00 0.00 O ATOM 0 H GLU A 22 -7.529 -0.443 8.348 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.720 -2.154 7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.636 -0.930 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.148 -2.298 8.598 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.283 -3.649 9.461 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.678 -2.276 10.368 1.00 0.00 H new ATOM 286 N VAL A 23 -9.607 -0.192 5.750 1.00 0.00 N ATOM 287 CA VAL A 23 -10.304 0.264 4.554 1.00 0.00 C ATOM 288 C VAL A 23 -9.438 0.089 3.312 1.00 0.00 C ATOM 289 O VAL A 23 -8.213 0.189 3.377 1.00 0.00 O ATOM 290 CB VAL A 23 -10.716 1.744 4.674 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.644 1.946 5.862 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.485 2.630 4.792 1.00 0.00 C ATOM 0 H VAL A 23 -8.630 0.096 5.804 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.200 -0.349 4.458 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.256 2.028 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.924 2.997 5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.540 1.340 5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.134 1.646 6.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.793 3.672 4.876 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.917 2.347 5.678 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.861 2.506 3.907 1.00 0.00 H new ATOM 302 N TRP A 24 -10.083 -0.175 2.181 1.00 0.00 N ATOM 303 CA TRP A 24 -9.371 -0.365 0.922 1.00 0.00 C ATOM 304 C TRP A 24 -9.817 0.660 -0.115 1.00 0.00 C ATOM 305 O TRP A 24 -10.715 1.464 0.136 1.00 0.00 O ATOM 306 CB TRP A 24 -9.602 -1.779 0.390 1.00 0.00 C ATOM 307 CG TRP A 24 -10.816 -1.897 -0.480 1.00 0.00 C ATOM 308 CD1 TRP A 24 -12.112 -2.015 -0.066 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.847 -1.908 -1.912 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.947 -2.101 -1.154 1.00 0.00 N ATOM 311 CE2 TRP A 24 -12.195 -2.036 -2.298 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.868 -1.821 -2.904 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.586 -2.080 -3.633 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -10.257 -1.865 -4.230 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.605 -1.992 -4.585 1.00 0.00 C ATOM 0 H TRP A 24 -11.097 -0.262 2.110 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.307 -0.225 1.111 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.726 -2.093 -0.177 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.700 -2.464 1.232 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.433 -2.037 0.965 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.962 -2.198 -1.116 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.826 -1.721 -2.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.625 -2.180 -3.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.508 -1.800 -5.005 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.877 -2.021 -5.630 1.00 0.00 H new ATOM 326 N THR A 25 -9.183 0.628 -1.284 1.00 0.00 N ATOM 327 CA THR A 25 -9.513 1.554 -2.359 1.00 0.00 C ATOM 328 C THR A 25 -9.249 0.930 -3.724 1.00 0.00 C ATOM 329 O THR A 25 -8.380 0.069 -3.866 1.00 0.00 O ATOM 330 CB THR A 25 -8.709 2.863 -2.240 1.00 0.00 C ATOM 331 OG1 THR A 25 -7.332 2.569 -1.981 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.264 3.741 -1.129 1.00 0.00 C ATOM 0 H THR A 25 -8.437 -0.031 -1.509 1.00 0.00 H new ATOM 0 HA THR A 25 -10.575 1.779 -2.266 1.00 0.00 H new ATOM 0 HB THR A 25 -8.794 3.403 -3.183 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.827 3.406 -1.908 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.680 4.659 -1.065 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.304 3.987 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 25 -9.207 3.207 -0.180 1.00 0.00 H new ATOM 340 N ALA A 26 -10.002 1.370 -4.726 1.00 0.00 N ATOM 341 CA ALA A 26 -9.847 0.855 -6.081 1.00 0.00 C ATOM 342 C ALA A 26 -8.418 1.045 -6.580 1.00 0.00 C ATOM 343 O ALA A 26 -7.878 0.190 -7.281 1.00 0.00 O ATOM 344 CB ALA A 26 -10.831 1.538 -7.021 1.00 0.00 C ATOM 0 H ALA A 26 -10.726 2.082 -4.625 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.060 -0.214 -6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.704 1.144 -8.029 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.849 1.348 -6.682 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.645 2.612 -7.025 1.00 0.00 H new ATOM 350 N GLU A 27 -7.812 2.171 -6.213 1.00 0.00 N ATOM 351 CA GLU A 27 -6.447 2.471 -6.626 1.00 0.00 C ATOM 352 C GLU A 27 -5.445 1.622 -5.850 1.00 0.00 C ATOM 353 O GLU A 27 -5.820 0.847 -4.970 1.00 0.00 O ATOM 354 CB GLU A 27 -6.143 3.956 -6.417 1.00 0.00 C ATOM 355 CG GLU A 27 -6.490 4.823 -7.617 1.00 0.00 C ATOM 356 CD GLU A 27 -5.652 4.494 -8.836 1.00 0.00 C ATOM 357 OE1 GLU A 27 -4.485 4.083 -8.660 1.00 0.00 O ATOM 358 OE2 GLU A 27 -6.161 4.647 -9.966 1.00 0.00 O ATOM 0 H GLU A 27 -8.245 2.889 -5.632 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.354 2.234 -7.686 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.697 4.313 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.084 4.073 -6.189 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.545 4.695 -7.860 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.349 5.872 -7.356 1.00 0.00 H new ATOM 365 N SER A 28 -4.167 1.774 -6.181 1.00 0.00 N ATOM 366 CA SER A 28 -3.110 1.018 -5.520 1.00 0.00 C ATOM 367 C SER A 28 -2.990 1.423 -4.053 1.00 0.00 C ATOM 368 O SER A 28 -2.825 2.601 -3.733 1.00 0.00 O ATOM 369 CB SER A 28 -1.773 1.238 -6.232 1.00 0.00 C ATOM 370 OG SER A 28 -1.700 0.478 -7.425 1.00 0.00 O ATOM 0 H SER A 28 -3.838 2.414 -6.904 1.00 0.00 H new ATOM 0 HA SER A 28 -3.369 -0.040 -5.568 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.650 2.296 -6.463 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.954 0.959 -5.569 1.00 0.00 H new ATOM 0 HG SER A 28 -0.837 0.637 -7.862 1.00 0.00 H new ATOM 376 N LEU A 29 -3.073 0.437 -3.166 1.00 0.00 N ATOM 377 CA LEU A 29 -2.976 0.688 -1.732 1.00 0.00 C ATOM 378 C LEU A 29 -1.535 0.542 -1.252 1.00 0.00 C ATOM 379 O LEU A 29 -0.813 -0.357 -1.684 1.00 0.00 O ATOM 380 CB LEU A 29 -3.882 -0.274 -0.962 1.00 0.00 C ATOM 381 CG LEU A 29 -4.545 0.290 0.294 1.00 0.00 C ATOM 382 CD1 LEU A 29 -5.648 -0.639 0.778 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.512 0.508 1.390 1.00 0.00 C ATOM 0 H LEU A 29 -3.207 -0.543 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.302 1.711 -1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.664 -0.623 -1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.294 -1.146 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.991 1.253 0.045 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.109 -0.221 1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.402 -0.746 -0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.225 -1.616 1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.002 0.910 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.037 -0.442 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.756 1.212 1.043 1.00 0.00 H new ATOM 395 N PHE A 30 -1.123 1.430 -0.353 1.00 0.00 N ATOM 396 CA PHE A 30 0.231 1.399 0.187 1.00 0.00 C ATOM 397 C PHE A 30 0.338 0.392 1.329 1.00 0.00 C ATOM 398 O PHE A 30 -0.634 0.103 2.028 1.00 0.00 O ATOM 399 CB PHE A 30 0.637 2.790 0.679 1.00 0.00 C ATOM 400 CG PHE A 30 1.032 3.725 -0.428 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.264 3.821 -1.578 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.168 4.509 -0.318 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.626 4.681 -2.597 1.00 0.00 C ATOM 404 CE2 PHE A 30 2.535 5.372 -1.335 1.00 0.00 C ATOM 405 CZ PHE A 30 1.760 5.457 -2.476 1.00 0.00 C ATOM 0 H PHE A 30 -1.707 2.180 0.017 1.00 0.00 H new ATOM 0 HA PHE A 30 0.907 1.091 -0.610 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.193 3.227 1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.470 2.692 1.375 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.626 3.218 -1.678 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.775 4.446 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.021 4.746 -3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.424 5.977 -1.238 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.042 6.130 -3.272 1.00 0.00 H new ATOM 415 N PRO A 31 1.547 -0.154 1.524 1.00 0.00 N ATOM 416 CA PRO A 31 2.711 0.184 0.699 1.00 0.00 C ATOM 417 C PRO A 31 2.588 -0.355 -0.723 1.00 0.00 C ATOM 418 O PRO A 31 2.773 0.381 -1.694 1.00 0.00 O ATOM 419 CB PRO A 31 3.872 -0.495 1.429 1.00 0.00 C ATOM 420 CG PRO A 31 3.244 -1.620 2.176 1.00 0.00 C ATOM 421 CD PRO A 31 1.872 -1.144 2.564 1.00 0.00 C ATOM 0 HA PRO A 31 2.832 1.261 0.586 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.624 -0.857 0.727 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.374 0.198 2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.186 -2.515 1.557 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.831 -1.879 3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.152 -1.962 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.868 -0.698 3.559 1.00 0.00 H new ATOM 429 N CYS A 32 2.275 -1.641 -0.840 1.00 0.00 N ATOM 430 CA CYS A 32 2.129 -2.277 -2.143 1.00 0.00 C ATOM 431 C CYS A 32 0.963 -3.262 -2.139 1.00 0.00 C ATOM 432 O CYS A 32 0.247 -3.387 -1.145 1.00 0.00 O ATOM 433 CB CYS A 32 3.421 -3.001 -2.529 1.00 0.00 C ATOM 434 SG CYS A 32 3.508 -4.726 -1.950 1.00 0.00 S ATOM 0 H CYS A 32 2.118 -2.263 -0.047 1.00 0.00 H new ATOM 0 HA CYS A 32 1.923 -1.499 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.522 -2.988 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.269 -2.450 -2.123 1.00 0.00 H new ATOM 0 HG CYS A 32 4.635 -5.254 -2.326 1.00 0.00 H new ATOM 439 N ARG A 33 0.780 -3.958 -3.256 1.00 0.00 N ATOM 440 CA ARG A 33 -0.299 -4.931 -3.381 1.00 0.00 C ATOM 441 C ARG A 33 0.239 -6.356 -3.271 1.00 0.00 C ATOM 442 O ARG A 33 -0.433 -7.244 -2.747 1.00 0.00 O ATOM 443 CB ARG A 33 -1.024 -4.750 -4.715 1.00 0.00 C ATOM 444 CG ARG A 33 -0.134 -4.968 -5.928 1.00 0.00 C ATOM 445 CD ARG A 33 -0.917 -5.541 -7.099 1.00 0.00 C ATOM 446 NE ARG A 33 -1.729 -6.688 -6.706 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.261 -7.929 -6.630 1.00 0.00 C ATOM 448 NH1 ARG A 33 0.009 -8.181 -6.919 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.062 -8.921 -6.264 1.00 0.00 N ATOM 0 H ARG A 33 1.364 -3.867 -4.087 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.003 -4.763 -2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.862 -5.446 -4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.442 -3.744 -4.758 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.321 -4.022 -6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.679 -5.645 -5.667 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.561 -4.768 -7.517 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.225 -5.840 -7.886 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.710 -6.528 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.629 -7.421 -7.200 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.366 -9.135 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.039 -8.732 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.701 -9.873 -6.206 1.00 0.00 H new ATOM 463 N VAL A 34 1.454 -6.565 -3.769 1.00 0.00 N ATOM 464 CA VAL A 34 2.081 -7.879 -3.726 1.00 0.00 C ATOM 465 C VAL A 34 1.919 -8.521 -2.352 1.00 0.00 C ATOM 466 O VAL A 34 1.192 -9.502 -2.194 1.00 0.00 O ATOM 467 CB VAL A 34 3.579 -7.799 -4.070 1.00 0.00 C ATOM 468 CG1 VAL A 34 4.233 -9.165 -3.940 1.00 0.00 C ATOM 469 CG2 VAL A 34 3.774 -7.236 -5.470 1.00 0.00 C ATOM 0 H VAL A 34 2.023 -5.840 -4.207 1.00 0.00 H new ATOM 0 HA VAL A 34 1.578 -8.493 -4.473 1.00 0.00 H new ATOM 0 HB VAL A 34 4.060 -7.125 -3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.292 -9.087 -4.188 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.125 -9.524 -2.916 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.752 -9.865 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.839 -7.186 -5.697 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.278 -7.882 -6.194 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.345 -6.236 -5.523 1.00 0.00 H new ATOM 479 N CYS A 35 2.603 -7.960 -1.360 1.00 0.00 N ATOM 480 CA CYS A 35 2.536 -8.476 0.001 1.00 0.00 C ATOM 481 C CYS A 35 1.115 -8.909 0.351 1.00 0.00 C ATOM 482 O CYS A 35 0.147 -8.451 -0.257 1.00 0.00 O ATOM 483 CB CYS A 35 3.017 -7.416 0.995 1.00 0.00 C ATOM 484 SG CYS A 35 4.795 -7.035 0.873 1.00 0.00 S ATOM 0 H CYS A 35 3.210 -7.148 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 35 3.188 -9.347 0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.448 -6.500 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.798 -7.756 2.007 1.00 0.00 H new ATOM 0 HG CYS A 35 4.994 -6.199 -0.103 1.00 0.00 H new ATOM 489 N THR A 36 0.998 -9.795 1.336 1.00 0.00 N ATOM 490 CA THR A 36 -0.303 -10.290 1.766 1.00 0.00 C ATOM 491 C THR A 36 -0.876 -9.430 2.886 1.00 0.00 C ATOM 492 O THR A 36 -1.397 -9.947 3.874 1.00 0.00 O ATOM 493 CB THR A 36 -0.217 -11.750 2.250 1.00 0.00 C ATOM 494 OG1 THR A 36 0.661 -11.841 3.377 1.00 0.00 O ATOM 495 CG2 THR A 36 0.282 -12.660 1.136 1.00 0.00 C ATOM 0 H THR A 36 1.789 -10.184 1.850 1.00 0.00 H new ATOM 0 HA THR A 36 -0.962 -10.240 0.899 1.00 0.00 H new ATOM 0 HB THR A 36 -1.216 -12.073 2.542 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.709 -12.772 3.680 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.335 -13.686 1.500 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.404 -12.610 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.273 -12.336 0.818 1.00 0.00 H new ATOM 503 N ARG A 37 -0.778 -8.114 2.724 1.00 0.00 N ATOM 504 CA ARG A 37 -1.286 -7.181 3.723 1.00 0.00 C ATOM 505 C ARG A 37 -1.161 -5.741 3.235 1.00 0.00 C ATOM 506 O ARG A 37 -0.386 -5.448 2.324 1.00 0.00 O ATOM 507 CB ARG A 37 -0.532 -7.352 5.043 1.00 0.00 C ATOM 508 CG ARG A 37 -1.342 -6.951 6.264 1.00 0.00 C ATOM 509 CD ARG A 37 -0.636 -7.338 7.554 1.00 0.00 C ATOM 510 NE ARG A 37 0.491 -6.457 7.848 1.00 0.00 N ATOM 511 CZ ARG A 37 1.317 -6.635 8.873 1.00 0.00 C ATOM 512 NH1 ARG A 37 1.142 -7.658 9.698 1.00 0.00 N ATOM 513 NH2 ARG A 37 2.319 -5.790 9.073 1.00 0.00 N ATOM 0 H ARG A 37 -0.352 -7.670 1.911 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.341 -7.401 3.885 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.228 -8.394 5.145 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.380 -6.756 5.011 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.513 -5.875 6.251 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.320 -7.430 6.226 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.347 -7.305 8.380 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.282 -8.366 7.479 1.00 0.00 H new ATOM 0 HE ARG A 37 0.653 -5.660 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.372 -8.310 9.546 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.777 -7.793 10.485 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.456 -5.002 8.440 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.953 -5.928 9.860 1.00 0.00 H new ATOM 527 N VAL A 38 -1.929 -4.845 3.848 1.00 0.00 N ATOM 528 CA VAL A 38 -1.904 -3.435 3.478 1.00 0.00 C ATOM 529 C VAL A 38 -1.864 -2.543 4.713 1.00 0.00 C ATOM 530 O VAL A 38 -2.631 -2.735 5.656 1.00 0.00 O ATOM 531 CB VAL A 38 -3.129 -3.057 2.624 1.00 0.00 C ATOM 532 CG1 VAL A 38 -3.042 -3.704 1.250 1.00 0.00 C ATOM 533 CG2 VAL A 38 -4.414 -3.459 3.331 1.00 0.00 C ATOM 0 H VAL A 38 -2.576 -5.071 4.603 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.999 -3.278 2.891 1.00 0.00 H new ATOM 0 HB VAL A 38 -3.138 -1.975 2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.916 -3.426 0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.139 -3.363 0.744 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.009 -4.788 1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.270 -3.185 2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.416 -4.536 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.478 -2.944 4.290 1.00 0.00 H new ATOM 543 N PHE A 39 -0.965 -1.565 4.701 1.00 0.00 N ATOM 544 CA PHE A 39 -0.824 -0.642 5.821 1.00 0.00 C ATOM 545 C PHE A 39 -0.309 0.714 5.346 1.00 0.00 C ATOM 546 O PHE A 39 0.754 0.807 4.732 1.00 0.00 O ATOM 547 CB PHE A 39 0.127 -1.222 6.870 1.00 0.00 C ATOM 548 CG PHE A 39 1.254 -2.022 6.283 1.00 0.00 C ATOM 549 CD1 PHE A 39 2.433 -1.403 5.898 1.00 0.00 C ATOM 550 CD2 PHE A 39 1.136 -3.392 6.116 1.00 0.00 C ATOM 551 CE1 PHE A 39 3.471 -2.136 5.356 1.00 0.00 C ATOM 552 CE2 PHE A 39 2.170 -4.131 5.575 1.00 0.00 C ATOM 553 CZ PHE A 39 3.341 -3.502 5.195 1.00 0.00 C ATOM 0 H PHE A 39 -0.323 -1.391 3.928 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.807 -0.501 6.270 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.542 -0.407 7.463 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.440 -1.855 7.552 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.541 -0.336 6.023 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.224 -3.889 6.413 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.384 -1.641 5.058 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.064 -5.198 5.449 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.152 -4.077 4.773 1.00 0.00 H new ATOM 563 N HIS A 40 -1.071 1.764 5.636 1.00 0.00 N ATOM 564 CA HIS A 40 -0.693 3.115 5.239 1.00 0.00 C ATOM 565 C HIS A 40 0.484 3.617 6.070 1.00 0.00 C ATOM 566 O HIS A 40 0.414 3.662 7.299 1.00 0.00 O ATOM 567 CB HIS A 40 -1.882 4.066 5.393 1.00 0.00 C ATOM 568 CG HIS A 40 -3.149 3.543 4.788 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.389 4.080 5.060 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.362 2.527 3.920 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.310 3.415 4.386 1.00 0.00 C ATOM 572 NE2 HIS A 40 -4.713 2.468 3.686 1.00 0.00 N ATOM 0 H HIS A 40 -1.953 1.705 6.144 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.391 3.088 4.192 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.048 4.259 6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.635 5.021 4.930 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.567 4.867 5.684 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.609 1.882 3.491 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.372 3.612 4.404 1.00 0.00 H new ATOM 580 N ASP A 41 1.563 3.989 5.393 1.00 0.00 N ATOM 581 CA ASP A 41 2.757 4.488 6.068 1.00 0.00 C ATOM 582 C ASP A 41 2.389 5.519 7.130 1.00 0.00 C ATOM 583 O ASP A 41 2.878 5.466 8.258 1.00 0.00 O ATOM 584 CB ASP A 41 3.723 5.101 5.055 1.00 0.00 C ATOM 585 CG ASP A 41 5.117 5.287 5.623 1.00 0.00 C ATOM 586 OD1 ASP A 41 5.811 4.271 5.835 1.00 0.00 O ATOM 587 OD2 ASP A 41 5.513 6.449 5.857 1.00 0.00 O ATOM 0 H ASP A 41 1.637 3.955 4.376 1.00 0.00 H new ATOM 0 HA ASP A 41 3.246 3.647 6.559 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.775 4.461 4.174 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.336 6.066 4.726 1.00 0.00 H new ATOM 592 N GLY A 42 1.524 6.459 6.761 1.00 0.00 N ATOM 593 CA GLY A 42 1.107 7.492 7.692 1.00 0.00 C ATOM 594 C GLY A 42 0.456 6.919 8.936 1.00 0.00 C ATOM 595 O GLY A 42 0.464 7.549 9.995 1.00 0.00 O ATOM 0 H GLY A 42 1.104 6.524 5.834 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.972 8.089 7.980 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.407 8.164 7.195 1.00 0.00 H new ATOM 599 N CYS A 43 -0.111 5.724 8.809 1.00 0.00 N ATOM 600 CA CYS A 43 -0.773 5.069 9.931 1.00 0.00 C ATOM 601 C CYS A 43 0.247 4.399 10.848 1.00 0.00 C ATOM 602 O CYS A 43 0.062 4.343 12.065 1.00 0.00 O ATOM 603 CB CYS A 43 -1.776 4.032 9.423 1.00 0.00 C ATOM 604 SG CYS A 43 -3.342 4.743 8.823 1.00 0.00 S ATOM 0 H CYS A 43 -0.125 5.189 7.940 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.305 5.830 10.502 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.316 3.462 8.616 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.993 3.328 10.227 1.00 0.00 H new ATOM 0 HG CYS A 43 -4.302 3.882 8.989 1.00 0.00 H new ATOM 609 N LEU A 44 1.324 3.895 10.256 1.00 0.00 N ATOM 610 CA LEU A 44 2.375 3.229 11.019 1.00 0.00 C ATOM 611 C LEU A 44 3.272 4.248 11.714 1.00 0.00 C ATOM 612 O LEU A 44 3.624 4.085 12.883 1.00 0.00 O ATOM 613 CB LEU A 44 3.213 2.338 10.100 1.00 0.00 C ATOM 614 CG LEU A 44 2.446 1.275 9.313 1.00 0.00 C ATOM 615 CD1 LEU A 44 3.386 0.503 8.402 1.00 0.00 C ATOM 616 CD2 LEU A 44 1.722 0.330 10.260 1.00 0.00 C ATOM 0 H LEU A 44 1.493 3.934 9.251 1.00 0.00 H new ATOM 0 HA LEU A 44 1.901 2.611 11.781 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.740 2.976 9.391 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.970 1.838 10.704 1.00 0.00 H new ATOM 0 HG LEU A 44 1.703 1.776 8.693 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.822 -0.249 7.850 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.858 1.190 7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.153 0.013 9.002 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.181 -0.420 9.683 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.448 -0.163 10.907 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.018 0.895 10.870 1.00 0.00 H new ATOM 628 N ARG A 45 3.637 5.300 10.988 1.00 0.00 N ATOM 629 CA ARG A 45 4.493 6.347 11.536 1.00 0.00 C ATOM 630 C ARG A 45 3.858 6.976 12.773 1.00 0.00 C ATOM 631 O ARG A 45 4.557 7.423 13.681 1.00 0.00 O ATOM 632 CB ARG A 45 4.755 7.423 10.482 1.00 0.00 C ATOM 633 CG ARG A 45 3.503 8.162 10.039 1.00 0.00 C ATOM 634 CD ARG A 45 3.243 9.385 10.904 1.00 0.00 C ATOM 635 NE ARG A 45 4.137 10.491 10.571 1.00 0.00 N ATOM 636 CZ ARG A 45 4.539 11.401 11.451 1.00 0.00 C ATOM 637 NH1 ARG A 45 4.129 11.337 12.710 1.00 0.00 N ATOM 638 NH2 ARG A 45 5.354 12.377 11.072 1.00 0.00 N ATOM 0 H ARG A 45 3.354 5.450 10.020 1.00 0.00 H new ATOM 0 HA ARG A 45 5.441 5.893 11.826 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.469 8.143 10.881 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.220 6.961 9.612 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.608 8.467 8.998 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.646 7.491 10.089 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.209 9.705 10.778 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.369 9.120 11.954 1.00 0.00 H new ATOM 0 HE ARG A 45 4.471 10.569 9.610 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.503 10.588 13.005 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.439 12.037 13.384 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.672 12.429 10.104 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.662 13.076 11.748 1.00 0.00 H new ATOM 652 N ARG A 46 2.529 7.006 12.800 1.00 0.00 N ATOM 653 CA ARG A 46 1.800 7.581 13.923 1.00 0.00 C ATOM 654 C ARG A 46 2.011 6.754 15.188 1.00 0.00 C ATOM 655 O ARG A 46 2.590 7.232 16.164 1.00 0.00 O ATOM 656 CB ARG A 46 0.307 7.667 13.600 1.00 0.00 C ATOM 657 CG ARG A 46 -0.577 7.767 14.832 1.00 0.00 C ATOM 658 CD ARG A 46 -0.287 9.031 15.626 1.00 0.00 C ATOM 659 NE ARG A 46 -0.869 10.215 15.002 1.00 0.00 N ATOM 660 CZ ARG A 46 -0.874 11.418 15.568 1.00 0.00 C ATOM 661 NH1 ARG A 46 -0.329 11.592 16.765 1.00 0.00 N ATOM 662 NH2 ARG A 46 -1.424 12.447 14.938 1.00 0.00 N ATOM 0 H ARG A 46 1.936 6.638 12.056 1.00 0.00 H new ATOM 0 HA ARG A 46 2.185 8.586 14.097 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.131 8.535 12.965 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.017 6.787 13.025 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.625 7.758 14.531 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.420 6.894 15.466 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.682 8.923 16.636 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.791 9.162 15.717 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.295 10.114 14.081 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.095 10.802 17.252 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.334 12.515 17.198 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.844 12.316 14.018 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.427 13.369 15.374 1.00 0.00 H new ATOM 676 N MET A 47 1.537 5.513 15.164 1.00 0.00 N ATOM 677 CA MET A 47 1.674 4.620 16.308 1.00 0.00 C ATOM 678 C MET A 47 3.144 4.370 16.629 1.00 0.00 C ATOM 679 O MET A 47 3.586 4.574 17.759 1.00 0.00 O ATOM 680 CB MET A 47 0.967 3.292 16.033 1.00 0.00 C ATOM 681 CG MET A 47 -0.506 3.447 15.692 1.00 0.00 C ATOM 682 SD MET A 47 -1.562 3.435 17.154 1.00 0.00 S ATOM 683 CE MET A 47 -2.345 1.832 16.993 1.00 0.00 C ATOM 0 H MET A 47 1.054 5.103 14.364 1.00 0.00 H new ATOM 0 HA MET A 47 1.209 5.099 17.169 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.471 2.785 15.210 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.063 2.650 16.909 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.653 4.381 15.150 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.807 2.640 15.024 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.030 1.676 17.826 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.899 1.790 16.055 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.583 1.053 17.000 1.00 0.00 H new ATOM 693 N GLY A 48 3.897 3.925 15.627 1.00 0.00 N ATOM 694 CA GLY A 48 5.309 3.654 15.824 1.00 0.00 C ATOM 695 C GLY A 48 5.685 2.234 15.449 1.00 0.00 C ATOM 696 O GLY A 48 6.353 1.539 16.214 1.00 0.00 O ATOM 0 H GLY A 48 3.554 3.748 14.683 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.896 4.352 15.227 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.568 3.831 16.868 1.00 0.00 H new ATOM 700 N TYR A 49 5.253 1.803 14.269 1.00 0.00 N ATOM 701 CA TYR A 49 5.545 0.455 13.795 1.00 0.00 C ATOM 702 C TYR A 49 6.798 0.442 12.924 1.00 0.00 C ATOM 703 O TYR A 49 7.598 -0.491 12.982 1.00 0.00 O ATOM 704 CB TYR A 49 4.357 -0.100 13.008 1.00 0.00 C ATOM 705 CG TYR A 49 3.252 -0.647 13.884 1.00 0.00 C ATOM 706 CD1 TYR A 49 3.460 -1.770 14.676 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.002 -0.043 13.918 1.00 0.00 C ATOM 708 CE1 TYR A 49 2.454 -2.274 15.477 1.00 0.00 C ATOM 709 CE2 TYR A 49 0.990 -0.540 14.718 1.00 0.00 C ATOM 710 CZ TYR A 49 1.222 -1.656 15.495 1.00 0.00 C ATOM 711 OH TYR A 49 0.216 -2.154 16.292 1.00 0.00 O ATOM 0 H TYR A 49 4.700 2.367 13.624 1.00 0.00 H new ATOM 0 HA TYR A 49 5.723 -0.177 14.665 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.951 0.689 12.375 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.709 -0.891 12.345 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.424 -2.257 14.665 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.817 0.830 13.309 1.00 0.00 H new ATOM 0 HE1 TYR A 49 2.632 -3.148 16.086 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.024 -0.058 14.735 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.587 -1.602 16.189 1.00 0.00 H new ATOM 721 N ILE A 50 6.959 1.486 12.118 1.00 0.00 N ATOM 722 CA ILE A 50 8.114 1.597 11.235 1.00 0.00 C ATOM 723 C ILE A 50 9.096 2.646 11.745 1.00 0.00 C ATOM 724 O ILE A 50 10.302 2.539 11.524 1.00 0.00 O ATOM 725 CB ILE A 50 7.692 1.960 9.799 1.00 0.00 C ATOM 726 CG1 ILE A 50 6.734 3.153 9.812 1.00 0.00 C ATOM 727 CG2 ILE A 50 7.047 0.762 9.117 1.00 0.00 C ATOM 728 CD1 ILE A 50 6.580 3.818 8.461 1.00 0.00 C ATOM 0 H ILE A 50 6.305 2.266 12.058 1.00 0.00 H new ATOM 0 HA ILE A 50 8.600 0.621 11.226 1.00 0.00 H new ATOM 0 HB ILE A 50 8.582 2.239 9.234 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.756 2.819 10.158 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.092 3.889 10.532 1.00 0.00 H new ATOM 0 HG21 ILE A 50 6.754 1.035 8.103 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.759 -0.062 9.080 1.00 0.00 H new ATOM 0 HG23 ILE A 50 6.165 0.455 9.679 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.887 4.655 8.544 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.550 4.182 8.122 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.192 3.096 7.742 1.00 0.00 H new