USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 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 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 32 CYS SG : rot 11:sc= -1.88 USER MOD Set 2.2: A 35 CYS SG : rot 99:sc= -0.103 USER MOD Set 3.1: A 18 CYS SG : rot 170:sc= 0.276 USER MOD Set 3.2: A 21 CYS SG : rot 73:sc= -0.675! USER MOD Set 3.3: A 40 HIS : no HD1:sc= -0.224 X(o=-2.4,f=-2.3) USER MOD Set 3.4: A 43 CYS SG : rot -80:sc= -1.76! USER MOD Single : A 17 MET CE :methyl 158:sc= -1.03 (180deg=-2.11) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 17:sc= 0.111! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -8.305 -6.448 0.911 1.00 0.00 N ATOM 192 CA GLU A 16 -7.161 -5.889 1.621 1.00 0.00 C ATOM 193 C GLU A 16 -7.595 -4.753 2.544 1.00 0.00 C ATOM 194 O GLU A 16 -7.842 -3.635 2.094 1.00 0.00 O ATOM 195 CB GLU A 16 -6.115 -5.382 0.627 1.00 0.00 C ATOM 196 CG GLU A 16 -5.423 -6.491 -0.148 1.00 0.00 C ATOM 197 CD GLU A 16 -4.460 -5.961 -1.192 1.00 0.00 C ATOM 198 OE1 GLU A 16 -4.928 -5.539 -2.270 1.00 0.00 O ATOM 199 OE2 GLU A 16 -3.239 -5.968 -0.932 1.00 0.00 O ATOM 0 HA GLU A 16 -6.721 -6.680 2.229 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.595 -4.703 -0.078 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.364 -4.804 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.882 -7.132 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.175 -7.112 -0.635 1.00 0.00 H new ATOM 206 N MET A 17 -7.685 -5.051 3.836 1.00 0.00 N ATOM 207 CA MET A 17 -8.088 -4.054 4.822 1.00 0.00 C ATOM 208 C MET A 17 -6.900 -3.622 5.675 1.00 0.00 C ATOM 209 O MET A 17 -6.246 -4.448 6.312 1.00 0.00 O ATOM 210 CB MET A 17 -9.198 -4.611 5.716 1.00 0.00 C ATOM 211 CG MET A 17 -10.334 -5.259 4.944 1.00 0.00 C ATOM 212 SD MET A 17 -11.589 -4.071 4.429 1.00 0.00 S ATOM 213 CE MET A 17 -10.916 -3.524 2.862 1.00 0.00 C ATOM 0 H MET A 17 -7.485 -5.973 4.224 1.00 0.00 H new ATOM 0 HA MET A 17 -8.465 -3.182 4.288 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.769 -5.345 6.399 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.600 -3.803 6.328 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.931 -5.760 4.064 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.798 -6.026 5.564 1.00 0.00 H new ATOM 0 HE1 MET A 17 -11.715 -3.111 2.247 1.00 0.00 H new ATOM 0 HE2 MET A 17 -10.161 -2.758 3.038 1.00 0.00 H new ATOM 0 HE3 MET A 17 -10.462 -4.370 2.346 1.00 0.00 H new ATOM 223 N CYS A 18 -6.625 -2.321 5.682 1.00 0.00 N ATOM 224 CA CYS A 18 -5.516 -1.778 6.456 1.00 0.00 C ATOM 225 C CYS A 18 -5.497 -2.363 7.865 1.00 0.00 C ATOM 226 O CYS A 18 -6.546 -2.659 8.439 1.00 0.00 O ATOM 227 CB CYS A 18 -5.613 -0.253 6.525 1.00 0.00 C ATOM 228 SG CYS A 18 -4.182 0.548 7.318 1.00 0.00 S ATOM 0 H CYS A 18 -7.156 -1.624 5.160 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.588 -2.054 5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.721 0.140 5.514 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.516 0.019 7.071 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.251 1.834 7.141 1.00 0.00 H new ATOM 233 N ASP A 19 -4.299 -2.525 8.416 1.00 0.00 N ATOM 234 CA ASP A 19 -4.144 -3.072 9.759 1.00 0.00 C ATOM 235 C ASP A 19 -4.404 -2.003 10.816 1.00 0.00 C ATOM 236 O ASP A 19 -4.334 -2.270 12.015 1.00 0.00 O ATOM 237 CB ASP A 19 -2.740 -3.652 9.937 1.00 0.00 C ATOM 238 CG ASP A 19 -2.664 -4.641 11.084 1.00 0.00 C ATOM 239 OD1 ASP A 19 -2.728 -4.202 12.252 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.540 -5.854 10.814 1.00 0.00 O ATOM 0 H ASP A 19 -3.422 -2.286 7.954 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.877 -3.868 9.887 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.434 -4.146 9.015 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.034 -2.840 10.113 1.00 0.00 H new ATOM 245 N VAL A 20 -4.704 -0.790 10.361 1.00 0.00 N ATOM 246 CA VAL A 20 -4.974 0.320 11.267 1.00 0.00 C ATOM 247 C VAL A 20 -6.302 0.990 10.933 1.00 0.00 C ATOM 248 O VAL A 20 -6.902 1.657 11.777 1.00 0.00 O ATOM 249 CB VAL A 20 -3.852 1.374 11.213 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.169 2.538 12.139 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.514 0.746 11.571 1.00 0.00 C ATOM 0 H VAL A 20 -4.766 -0.552 9.371 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.023 -0.096 12.273 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.786 1.758 10.195 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.366 3.273 12.088 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.106 3.003 11.832 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.263 2.174 13.162 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.733 1.505 11.528 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.564 0.333 12.579 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.285 -0.051 10.863 1.00 0.00 H new ATOM 261 N CYS A 21 -6.757 0.808 9.699 1.00 0.00 N ATOM 262 CA CYS A 21 -8.014 1.394 9.252 1.00 0.00 C ATOM 263 C CYS A 21 -8.977 0.313 8.769 1.00 0.00 C ATOM 264 O CYS A 21 -10.191 0.514 8.750 1.00 0.00 O ATOM 265 CB CYS A 21 -7.761 2.405 8.131 1.00 0.00 C ATOM 266 SG CYS A 21 -6.463 3.625 8.511 1.00 0.00 S ATOM 0 H CYS A 21 -6.273 0.258 8.989 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.467 1.908 10.100 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.484 1.866 7.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.690 2.933 7.916 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.299 3.047 8.471 1.00 0.00 H new ATOM 271 N GLU A 22 -8.426 -0.832 8.379 1.00 0.00 N ATOM 272 CA GLU A 22 -9.236 -1.943 7.896 1.00 0.00 C ATOM 273 C GLU A 22 -10.058 -1.529 6.679 1.00 0.00 C ATOM 274 O GLU A 22 -11.203 -1.950 6.517 1.00 0.00 O ATOM 275 CB GLU A 22 -10.164 -2.447 9.003 1.00 0.00 C ATOM 276 CG GLU A 22 -9.425 -2.969 10.225 1.00 0.00 C ATOM 277 CD GLU A 22 -10.326 -3.103 11.438 1.00 0.00 C ATOM 278 OE1 GLU A 22 -11.447 -3.635 11.289 1.00 0.00 O ATOM 279 OE2 GLU A 22 -9.911 -2.676 12.536 1.00 0.00 O ATOM 0 H GLU A 22 -7.422 -1.014 8.388 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.562 -2.748 7.602 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.826 -1.637 9.308 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.795 -3.241 8.603 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.987 -3.940 9.993 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.601 -2.296 10.462 1.00 0.00 H new ATOM 286 N VAL A 23 -9.465 -0.700 5.826 1.00 0.00 N ATOM 287 CA VAL A 23 -10.140 -0.228 4.623 1.00 0.00 C ATOM 288 C VAL A 23 -9.190 -0.211 3.431 1.00 0.00 C ATOM 289 O VAL A 23 -7.976 -0.089 3.593 1.00 0.00 O ATOM 290 CB VAL A 23 -10.721 1.185 4.823 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.368 1.683 3.540 1.00 0.00 C ATOM 292 CG2 VAL A 23 -11.719 1.191 5.971 1.00 0.00 C ATOM 0 H VAL A 23 -8.518 -0.341 5.946 1.00 0.00 H new ATOM 0 HA VAL A 23 -10.956 -0.923 4.424 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.906 1.863 5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.773 2.682 3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.622 1.717 2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.174 1.007 3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.120 2.196 6.099 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -12.533 0.501 5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.220 0.880 6.889 1.00 0.00 H new ATOM 302 N TRP A 24 -9.751 -0.333 2.233 1.00 0.00 N ATOM 303 CA TRP A 24 -8.955 -0.331 1.012 1.00 0.00 C ATOM 304 C TRP A 24 -9.342 0.837 0.110 1.00 0.00 C ATOM 305 O TRP A 24 -10.198 1.649 0.463 1.00 0.00 O ATOM 306 CB TRP A 24 -9.131 -1.651 0.260 1.00 0.00 C ATOM 307 CG TRP A 24 -10.280 -1.637 -0.702 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.603 -1.796 -0.402 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.208 -1.458 -2.121 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.357 -1.725 -1.549 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.525 -1.517 -2.616 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.159 -1.249 -3.020 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -11.818 -1.378 -3.970 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -9.451 -1.111 -4.363 1.00 0.00 C ATOM 315 CH2 TRP A 24 -10.771 -1.175 -4.829 1.00 0.00 C ATOM 0 H TRP A 24 -10.755 -0.435 2.082 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.908 -0.218 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.214 -1.876 -0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.280 -2.455 0.981 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.998 -1.954 0.590 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.372 -1.813 -1.597 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.138 -1.196 -2.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.835 -1.428 -4.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -8.647 -0.951 -5.067 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -10.966 -1.062 -5.885 1.00 0.00 H new ATOM 326 N THR A 25 -8.706 0.917 -1.054 1.00 0.00 N ATOM 327 CA THR A 25 -8.984 1.985 -2.005 1.00 0.00 C ATOM 328 C THR A 25 -8.672 1.547 -3.431 1.00 0.00 C ATOM 329 O THR A 25 -7.746 0.770 -3.664 1.00 0.00 O ATOM 330 CB THR A 25 -8.170 3.253 -1.680 1.00 0.00 C ATOM 331 OG1 THR A 25 -6.817 2.900 -1.370 1.00 0.00 O ATOM 332 CG2 THR A 25 -8.785 4.003 -0.508 1.00 0.00 C ATOM 0 H THR A 25 -7.994 0.254 -1.361 1.00 0.00 H new ATOM 0 HA THR A 25 -10.047 2.213 -1.922 1.00 0.00 H new ATOM 0 HB THR A 25 -8.184 3.903 -2.555 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.306 3.711 -1.166 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.194 4.894 -0.296 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.805 4.295 -0.758 1.00 0.00 H new ATOM 0 HG23 THR A 25 -8.797 3.358 0.371 1.00 0.00 H new ATOM 340 N ALA A 26 -9.449 2.052 -4.384 1.00 0.00 N ATOM 341 CA ALA A 26 -9.253 1.714 -5.789 1.00 0.00 C ATOM 342 C ALA A 26 -7.809 1.956 -6.215 1.00 0.00 C ATOM 343 O ALA A 26 -7.222 1.150 -6.937 1.00 0.00 O ATOM 344 CB ALA A 26 -10.205 2.517 -6.662 1.00 0.00 C ATOM 0 H ALA A 26 -10.220 2.697 -4.209 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.469 0.653 -5.916 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.048 2.255 -7.708 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.234 2.291 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.016 3.581 -6.522 1.00 0.00 H new ATOM 350 N GLU A 27 -7.242 3.071 -5.764 1.00 0.00 N ATOM 351 CA GLU A 27 -5.867 3.419 -6.101 1.00 0.00 C ATOM 352 C GLU A 27 -4.883 2.487 -5.400 1.00 0.00 C ATOM 353 O GLU A 27 -5.278 1.632 -4.607 1.00 0.00 O ATOM 354 CB GLU A 27 -5.575 4.870 -5.716 1.00 0.00 C ATOM 355 CG GLU A 27 -6.333 5.887 -6.553 1.00 0.00 C ATOM 356 CD GLU A 27 -7.740 6.131 -6.042 1.00 0.00 C ATOM 357 OE1 GLU A 27 -7.937 6.098 -4.809 1.00 0.00 O ATOM 358 OE2 GLU A 27 -8.642 6.356 -6.876 1.00 0.00 O ATOM 0 H GLU A 27 -7.714 3.748 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.744 3.306 -7.178 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.827 5.016 -4.666 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.505 5.055 -5.815 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.784 6.829 -6.559 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.380 5.540 -7.585 1.00 0.00 H new ATOM 365 N SER A 28 -3.599 2.658 -5.699 1.00 0.00 N ATOM 366 CA SER A 28 -2.558 1.830 -5.102 1.00 0.00 C ATOM 367 C SER A 28 -2.565 1.962 -3.581 1.00 0.00 C ATOM 368 O SER A 28 -2.565 3.068 -3.042 1.00 0.00 O ATOM 369 CB SER A 28 -1.186 2.224 -5.652 1.00 0.00 C ATOM 370 OG SER A 28 -0.733 3.437 -5.076 1.00 0.00 O ATOM 0 H SER A 28 -3.255 3.363 -6.351 1.00 0.00 H new ATOM 0 HA SER A 28 -2.761 0.791 -5.361 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.467 1.430 -5.447 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.242 2.331 -6.735 1.00 0.00 H new ATOM 0 HG SER A 28 -1.245 3.624 -4.262 1.00 0.00 H new ATOM 376 N LEU A 29 -2.571 0.824 -2.896 1.00 0.00 N ATOM 377 CA LEU A 29 -2.578 0.809 -1.437 1.00 0.00 C ATOM 378 C LEU A 29 -1.174 0.582 -0.888 1.00 0.00 C ATOM 379 O LEU A 29 -0.487 -0.362 -1.282 1.00 0.00 O ATOM 380 CB LEU A 29 -3.522 -0.279 -0.923 1.00 0.00 C ATOM 381 CG LEU A 29 -4.092 -0.067 0.480 1.00 0.00 C ATOM 382 CD1 LEU A 29 -5.195 -1.073 0.767 1.00 0.00 C ATOM 383 CD2 LEU A 29 -2.989 -0.168 1.524 1.00 0.00 C ATOM 0 H LEU A 29 -2.571 -0.100 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.931 1.780 -1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.354 -0.369 -1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.989 -1.230 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.521 0.934 0.529 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.588 -0.906 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.997 -0.952 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.792 -2.084 0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.412 -0.015 2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.530 -1.155 1.474 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.234 0.594 1.330 1.00 0.00 H new ATOM 395 N PHE A 30 -0.753 1.449 0.026 1.00 0.00 N ATOM 396 CA PHE A 30 0.569 1.342 0.631 1.00 0.00 C ATOM 397 C PHE A 30 0.564 0.330 1.773 1.00 0.00 C ATOM 398 O PHE A 30 -0.458 0.083 2.413 1.00 0.00 O ATOM 399 CB PHE A 30 1.029 2.708 1.147 1.00 0.00 C ATOM 400 CG PHE A 30 0.590 3.854 0.282 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.792 3.823 -1.088 1.00 0.00 C ATOM 402 CD2 PHE A 30 -0.025 4.963 0.840 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.387 4.877 -1.887 1.00 0.00 C ATOM 404 CE2 PHE A 30 -0.432 6.019 0.046 1.00 0.00 C ATOM 405 CZ PHE A 30 -0.223 5.976 -1.318 1.00 0.00 C ATOM 0 H PHE A 30 -1.309 2.234 0.364 1.00 0.00 H new ATOM 0 HA PHE A 30 1.265 0.997 -0.134 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.643 2.856 2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.117 2.713 1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.271 2.966 -1.538 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.188 5.003 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.548 4.840 -2.954 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.913 6.877 0.492 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.537 6.802 -1.939 1.00 0.00 H new ATOM 415 N PRO A 31 1.734 -0.271 2.035 1.00 0.00 N ATOM 416 CA PRO A 31 2.957 0.014 1.279 1.00 0.00 C ATOM 417 C PRO A 31 2.893 -0.516 -0.149 1.00 0.00 C ATOM 418 O PRO A 31 3.149 0.217 -1.106 1.00 0.00 O ATOM 419 CB PRO A 31 4.044 -0.718 2.072 1.00 0.00 C ATOM 420 CG PRO A 31 3.323 -1.814 2.778 1.00 0.00 C ATOM 421 CD PRO A 31 1.953 -1.277 3.088 1.00 0.00 C ATOM 0 HA PRO A 31 3.132 1.085 1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.817 -1.113 1.413 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.537 -0.050 2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.261 -2.705 2.154 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.846 -2.100 3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.197 -2.062 3.057 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.911 -0.833 4.083 1.00 0.00 H new ATOM 429 N CYS A 32 2.549 -1.792 -0.288 1.00 0.00 N ATOM 430 CA CYS A 32 2.451 -2.420 -1.600 1.00 0.00 C ATOM 431 C CYS A 32 1.183 -3.263 -1.705 1.00 0.00 C ATOM 432 O CYS A 32 0.354 -3.272 -0.796 1.00 0.00 O ATOM 433 CB CYS A 32 3.680 -3.291 -1.865 1.00 0.00 C ATOM 434 SG CYS A 32 3.616 -4.928 -1.069 1.00 0.00 S ATOM 0 H CYS A 32 2.333 -2.412 0.493 1.00 0.00 H new ATOM 0 HA CYS A 32 2.405 -1.631 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.791 -3.426 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.568 -2.764 -1.516 1.00 0.00 H new ATOM 0 HG CYS A 32 2.420 -5.138 -0.605 1.00 0.00 H new ATOM 439 N ARG A 33 1.041 -3.970 -2.822 1.00 0.00 N ATOM 440 CA ARG A 33 -0.125 -4.816 -3.047 1.00 0.00 C ATOM 441 C ARG A 33 0.242 -6.292 -2.921 1.00 0.00 C ATOM 442 O ARG A 33 -0.363 -7.028 -2.141 1.00 0.00 O ATOM 443 CB ARG A 33 -0.720 -4.544 -4.430 1.00 0.00 C ATOM 444 CG ARG A 33 -1.738 -5.583 -4.871 1.00 0.00 C ATOM 445 CD ARG A 33 -2.939 -5.615 -3.939 1.00 0.00 C ATOM 446 NE ARG A 33 -3.994 -4.704 -4.374 1.00 0.00 N ATOM 447 CZ ARG A 33 -4.904 -5.015 -5.290 1.00 0.00 C ATOM 448 NH1 ARG A 33 -4.888 -6.211 -5.863 1.00 0.00 N ATOM 449 NH2 ARG A 33 -5.832 -4.131 -5.633 1.00 0.00 N ATOM 0 H ARG A 33 1.718 -3.974 -3.584 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.868 -4.577 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.194 -3.563 -4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.087 -4.505 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.069 -5.362 -5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.269 -6.566 -4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.334 -6.630 -3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.623 -5.348 -2.931 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.034 -3.777 -3.951 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.176 -6.893 -5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.587 -6.449 -6.566 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.847 -3.211 -5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.530 -4.371 -6.337 1.00 0.00 H new ATOM 463 N VAL A 34 1.236 -6.717 -3.693 1.00 0.00 N ATOM 464 CA VAL A 34 1.684 -8.105 -3.668 1.00 0.00 C ATOM 465 C VAL A 34 1.597 -8.685 -2.261 1.00 0.00 C ATOM 466 O VAL A 34 1.210 -9.839 -2.076 1.00 0.00 O ATOM 467 CB VAL A 34 3.132 -8.236 -4.177 1.00 0.00 C ATOM 468 CG1 VAL A 34 3.198 -7.976 -5.674 1.00 0.00 C ATOM 469 CG2 VAL A 34 4.050 -7.287 -3.422 1.00 0.00 C ATOM 0 H VAL A 34 1.747 -6.121 -4.344 1.00 0.00 H new ATOM 0 HA VAL A 34 1.022 -8.664 -4.330 1.00 0.00 H new ATOM 0 HB VAL A 34 3.472 -9.256 -3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.229 -8.073 -6.015 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.573 -8.700 -6.197 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.840 -6.968 -5.884 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.069 -7.393 -3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.714 -6.261 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.026 -7.526 -2.359 1.00 0.00 H new ATOM 479 N CYS A 35 1.959 -7.877 -1.271 1.00 0.00 N ATOM 480 CA CYS A 35 1.923 -8.309 0.122 1.00 0.00 C ATOM 481 C CYS A 35 0.499 -8.259 0.669 1.00 0.00 C ATOM 482 O CYS A 35 -0.062 -7.182 0.875 1.00 0.00 O ATOM 483 CB CYS A 35 2.839 -7.429 0.974 1.00 0.00 C ATOM 484 SG CYS A 35 4.613 -7.640 0.617 1.00 0.00 S ATOM 0 H CYS A 35 2.281 -6.919 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 35 2.276 -9.339 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.570 -6.384 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.662 -7.650 2.027 1.00 0.00 H new ATOM 0 HG CYS A 35 5.014 -6.685 -0.169 1.00 0.00 H new ATOM 489 N THR A 36 -0.081 -9.433 0.903 1.00 0.00 N ATOM 490 CA THR A 36 -1.438 -9.525 1.425 1.00 0.00 C ATOM 491 C THR A 36 -1.678 -8.489 2.517 1.00 0.00 C ATOM 492 O THR A 36 -2.707 -7.814 2.531 1.00 0.00 O ATOM 493 CB THR A 36 -1.729 -10.927 1.991 1.00 0.00 C ATOM 494 OG1 THR A 36 -1.662 -11.901 0.943 1.00 0.00 O ATOM 495 CG2 THR A 36 -3.102 -10.972 2.645 1.00 0.00 C ATOM 0 H THR A 36 0.369 -10.333 0.739 1.00 0.00 H new ATOM 0 HA THR A 36 -2.111 -9.332 0.590 1.00 0.00 H new ATOM 0 HB THR A 36 -0.977 -11.154 2.746 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.846 -12.790 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.285 -11.972 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.141 -10.250 3.460 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.865 -10.727 1.906 1.00 0.00 H new ATOM 503 N ARG A 37 -0.721 -8.368 3.432 1.00 0.00 N ATOM 504 CA ARG A 37 -0.830 -7.413 4.529 1.00 0.00 C ATOM 505 C ARG A 37 -0.669 -5.983 4.024 1.00 0.00 C ATOM 506 O ARG A 37 0.435 -5.554 3.682 1.00 0.00 O ATOM 507 CB ARG A 37 0.225 -7.710 5.597 1.00 0.00 C ATOM 508 CG ARG A 37 0.025 -6.927 6.884 1.00 0.00 C ATOM 509 CD ARG A 37 1.074 -7.291 7.925 1.00 0.00 C ATOM 510 NE ARG A 37 0.790 -8.572 8.564 1.00 0.00 N ATOM 511 CZ ARG A 37 1.243 -8.911 9.766 1.00 0.00 C ATOM 512 NH1 ARG A 37 1.996 -8.066 10.457 1.00 0.00 N ATOM 513 NH2 ARG A 37 0.941 -10.096 10.280 1.00 0.00 N ATOM 0 H ARG A 37 0.138 -8.919 3.435 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.822 -7.514 4.969 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.210 -8.776 5.824 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.212 -7.484 5.194 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.075 -5.859 6.673 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.970 -7.127 7.282 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.055 -7.332 7.452 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.118 -6.510 8.684 1.00 0.00 H new ATOM 0 HE ARG A 37 0.212 -9.244 8.060 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.229 -7.153 10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.342 -8.329 11.380 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.361 -10.748 9.752 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.289 -10.355 11.203 1.00 0.00 H new ATOM 527 N VAL A 38 -1.776 -5.248 3.978 1.00 0.00 N ATOM 528 CA VAL A 38 -1.758 -3.867 3.515 1.00 0.00 C ATOM 529 C VAL A 38 -1.893 -2.894 4.682 1.00 0.00 C ATOM 530 O VAL A 38 -2.719 -3.090 5.574 1.00 0.00 O ATOM 531 CB VAL A 38 -2.888 -3.598 2.504 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.660 -4.392 1.225 1.00 0.00 C ATOM 533 CG2 VAL A 38 -4.240 -3.934 3.116 1.00 0.00 C ATOM 0 H VAL A 38 -2.697 -5.587 4.256 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.797 -3.711 3.024 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.882 -2.538 2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.468 -4.190 0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.709 -4.099 0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.639 -5.457 1.457 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.028 -3.738 2.388 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.260 -4.987 3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.402 -3.318 4.001 1.00 0.00 H new ATOM 543 N PHE A 39 -1.077 -1.845 4.668 1.00 0.00 N ATOM 544 CA PHE A 39 -1.105 -0.842 5.726 1.00 0.00 C ATOM 545 C PHE A 39 -0.663 0.519 5.195 1.00 0.00 C ATOM 546 O PHE A 39 0.437 0.662 4.661 1.00 0.00 O ATOM 547 CB PHE A 39 -0.203 -1.267 6.886 1.00 0.00 C ATOM 548 CG PHE A 39 1.003 -2.049 6.451 1.00 0.00 C ATOM 549 CD1 PHE A 39 0.893 -3.388 6.112 1.00 0.00 C ATOM 550 CD2 PHE A 39 2.249 -1.445 6.382 1.00 0.00 C ATOM 551 CE1 PHE A 39 2.001 -4.110 5.711 1.00 0.00 C ATOM 552 CE2 PHE A 39 3.361 -2.161 5.982 1.00 0.00 C ATOM 553 CZ PHE A 39 3.237 -3.496 5.648 1.00 0.00 C ATOM 0 H PHE A 39 -0.389 -1.668 3.936 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.130 -0.758 6.086 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.125 -0.378 7.425 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.783 -1.868 7.586 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.070 -3.873 6.162 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.352 -0.402 6.644 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.901 -5.153 5.447 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.326 -1.678 5.930 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.105 -4.059 5.338 1.00 0.00 H new ATOM 563 N HIS A 40 -1.530 1.516 5.346 1.00 0.00 N ATOM 564 CA HIS A 40 -1.230 2.866 4.883 1.00 0.00 C ATOM 565 C HIS A 40 0.041 3.396 5.539 1.00 0.00 C ATOM 566 O HIS A 40 0.289 3.154 6.721 1.00 0.00 O ATOM 567 CB HIS A 40 -2.401 3.803 5.183 1.00 0.00 C ATOM 568 CG HIS A 40 -3.718 3.295 4.682 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.923 3.630 5.260 1.00 0.00 N ATOM 570 CD2 HIS A 40 -4.014 2.473 3.648 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.904 3.035 4.606 1.00 0.00 C ATOM 572 NE2 HIS A 40 -5.378 2.327 3.622 1.00 0.00 N ATOM 0 H HIS A 40 -2.445 1.414 5.785 1.00 0.00 H new ATOM 0 HA HIS A 40 -1.072 2.827 3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.466 3.957 6.260 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.201 4.776 4.734 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.308 2.017 2.970 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.956 3.114 4.836 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.901 1.763 2.952 1.00 0.00 H new ATOM 580 N ASP A 41 0.845 4.119 4.766 1.00 0.00 N ATOM 581 CA ASP A 41 2.090 4.683 5.272 1.00 0.00 C ATOM 582 C ASP A 41 1.824 5.627 6.441 1.00 0.00 C ATOM 583 O ASP A 41 2.445 5.514 7.497 1.00 0.00 O ATOM 584 CB ASP A 41 2.828 5.426 4.157 1.00 0.00 C ATOM 585 CG ASP A 41 3.784 4.528 3.397 1.00 0.00 C ATOM 586 OD1 ASP A 41 4.617 3.863 4.046 1.00 0.00 O ATOM 587 OD2 ASP A 41 3.697 4.490 2.151 1.00 0.00 O ATOM 0 H ASP A 41 0.656 4.328 3.786 1.00 0.00 H new ATOM 0 HA ASP A 41 2.714 3.863 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.101 5.848 3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.382 6.261 4.586 1.00 0.00 H new ATOM 592 N GLY A 42 0.896 6.558 6.243 1.00 0.00 N ATOM 593 CA GLY A 42 0.565 7.509 7.289 1.00 0.00 C ATOM 594 C GLY A 42 0.152 6.830 8.580 1.00 0.00 C ATOM 595 O GLY A 42 0.221 7.428 9.654 1.00 0.00 O ATOM 0 H GLY A 42 0.368 6.671 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.426 8.150 7.479 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.244 8.154 6.946 1.00 0.00 H new ATOM 599 N CYS A 43 -0.278 5.577 8.476 1.00 0.00 N ATOM 600 CA CYS A 43 -0.707 4.816 9.644 1.00 0.00 C ATOM 601 C CYS A 43 0.497 4.283 10.416 1.00 0.00 C ATOM 602 O CYS A 43 0.497 4.257 11.648 1.00 0.00 O ATOM 603 CB CYS A 43 -1.609 3.656 9.221 1.00 0.00 C ATOM 604 SG CYS A 43 -3.337 4.138 8.902 1.00 0.00 S ATOM 0 H CYS A 43 -0.339 5.067 7.595 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.269 5.484 10.296 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.198 3.199 8.321 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.593 2.894 10.000 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.974 4.243 10.031 1.00 0.00 H new ATOM 609 N LEU A 44 1.521 3.859 9.685 1.00 0.00 N ATOM 610 CA LEU A 44 2.732 3.326 10.300 1.00 0.00 C ATOM 611 C LEU A 44 3.500 4.423 11.030 1.00 0.00 C ATOM 612 O LEU A 44 3.968 4.225 12.152 1.00 0.00 O ATOM 613 CB LEU A 44 3.626 2.682 9.238 1.00 0.00 C ATOM 614 CG LEU A 44 2.962 1.628 8.351 1.00 0.00 C ATOM 615 CD1 LEU A 44 3.617 1.599 6.978 1.00 0.00 C ATOM 616 CD2 LEU A 44 3.032 0.257 9.007 1.00 0.00 C ATOM 0 H LEU A 44 1.538 3.874 8.665 1.00 0.00 H new ATOM 0 HA LEU A 44 2.438 2.569 11.027 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.021 3.471 8.597 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.478 2.222 9.739 1.00 0.00 H new ATOM 0 HG LEU A 44 1.912 1.894 8.226 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.132 0.843 6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.514 2.576 6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.674 1.357 7.084 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.555 -0.480 8.361 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.075 -0.019 9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.517 0.286 9.967 1.00 0.00 H new ATOM 628 N ARG A 45 3.622 5.580 10.389 1.00 0.00 N ATOM 629 CA ARG A 45 4.332 6.709 10.979 1.00 0.00 C ATOM 630 C ARG A 45 3.586 7.244 12.198 1.00 0.00 C ATOM 631 O ARG A 45 4.200 7.676 13.173 1.00 0.00 O ATOM 632 CB ARG A 45 4.508 7.824 9.946 1.00 0.00 C ATOM 633 CG ARG A 45 3.254 8.654 9.727 1.00 0.00 C ATOM 634 CD ARG A 45 3.513 9.815 8.780 1.00 0.00 C ATOM 635 NE ARG A 45 3.664 9.371 7.397 1.00 0.00 N ATOM 636 CZ ARG A 45 3.486 10.164 6.346 1.00 0.00 C ATOM 637 NH1 ARG A 45 3.152 11.435 6.521 1.00 0.00 N ATOM 638 NH2 ARG A 45 3.640 9.686 5.119 1.00 0.00 N ATOM 0 H ARG A 45 3.239 5.761 9.461 1.00 0.00 H new ATOM 0 HA ARG A 45 5.314 6.361 11.299 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.317 8.481 10.267 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.812 7.384 8.997 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.464 8.022 9.322 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.897 9.036 10.684 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.689 10.526 8.844 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.414 10.343 9.092 1.00 0.00 H new ATOM 0 HE ARG A 45 3.920 8.398 7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.031 11.805 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.016 12.042 5.713 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.895 8.708 4.981 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.503 10.296 4.313 1.00 0.00 H new ATOM 652 N ARG A 46 2.259 7.209 12.134 1.00 0.00 N ATOM 653 CA ARG A 46 1.430 7.692 13.232 1.00 0.00 C ATOM 654 C ARG A 46 1.564 6.788 14.454 1.00 0.00 C ATOM 655 O ARG A 46 1.899 7.248 15.545 1.00 0.00 O ATOM 656 CB ARG A 46 -0.035 7.766 12.797 1.00 0.00 C ATOM 657 CG ARG A 46 -0.935 8.466 13.804 1.00 0.00 C ATOM 658 CD ARG A 46 -1.241 7.570 14.995 1.00 0.00 C ATOM 659 NE ARG A 46 -2.510 7.918 15.629 1.00 0.00 N ATOM 660 CZ ARG A 46 -2.657 8.935 16.470 1.00 0.00 C ATOM 661 NH1 ARG A 46 -1.619 9.702 16.776 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.843 9.187 17.006 1.00 0.00 N ATOM 0 H ARG A 46 1.736 6.852 11.335 1.00 0.00 H new ATOM 0 HA ARG A 46 1.774 8.691 13.502 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.096 8.289 11.843 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.407 6.755 12.631 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.454 9.381 14.150 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.866 8.759 13.319 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.272 6.531 14.668 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.436 7.651 15.726 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.328 7.348 15.414 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.705 9.511 16.365 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.735 10.483 17.422 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.643 8.599 16.772 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.955 9.968 17.652 1.00 0.00 H new ATOM 676 N MET A 47 1.301 5.499 14.261 1.00 0.00 N ATOM 677 CA MET A 47 1.393 4.531 15.347 1.00 0.00 C ATOM 678 C MET A 47 2.838 4.367 15.808 1.00 0.00 C ATOM 679 O MET A 47 3.109 4.247 17.002 1.00 0.00 O ATOM 680 CB MET A 47 0.831 3.179 14.902 1.00 0.00 C ATOM 681 CG MET A 47 -0.681 3.080 15.023 1.00 0.00 C ATOM 682 SD MET A 47 -1.210 2.451 16.627 1.00 0.00 S ATOM 683 CE MET A 47 -1.039 0.686 16.373 1.00 0.00 C ATOM 0 H MET A 47 1.023 5.102 13.364 1.00 0.00 H new ATOM 0 HA MET A 47 0.803 4.904 16.184 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.117 2.999 13.866 1.00 0.00 H new ATOM 0 HB3 MET A 47 1.288 2.390 15.500 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.120 4.065 14.861 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.062 2.428 14.238 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.330 0.158 17.281 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.681 0.373 15.549 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.002 0.452 16.134 1.00 0.00 H new ATOM 693 N GLY A 48 3.763 4.363 14.852 1.00 0.00 N ATOM 694 CA GLY A 48 5.169 4.213 15.181 1.00 0.00 C ATOM 695 C GLY A 48 5.710 2.850 14.800 1.00 0.00 C ATOM 696 O GLY A 48 6.210 2.112 15.651 1.00 0.00 O ATOM 0 H GLY A 48 3.564 4.461 13.856 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.743 4.985 14.669 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.308 4.370 16.251 1.00 0.00 H new ATOM 700 N TYR A 49 5.612 2.513 13.520 1.00 0.00 N ATOM 701 CA TYR A 49 6.093 1.226 13.029 1.00 0.00 C ATOM 702 C TYR A 49 7.351 1.402 12.184 1.00 0.00 C ATOM 703 O TYR A 49 8.129 0.464 12.007 1.00 0.00 O ATOM 704 CB TYR A 49 5.006 0.532 12.206 1.00 0.00 C ATOM 705 CG TYR A 49 3.943 -0.135 13.050 1.00 0.00 C ATOM 706 CD1 TYR A 49 4.249 -1.226 13.853 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.632 0.326 13.043 1.00 0.00 C ATOM 708 CE1 TYR A 49 3.281 -1.839 14.626 1.00 0.00 C ATOM 709 CE2 TYR A 49 1.657 -0.281 13.812 1.00 0.00 C ATOM 710 CZ TYR A 49 1.987 -1.362 14.602 1.00 0.00 C ATOM 711 OH TYR A 49 1.019 -1.969 15.368 1.00 0.00 O ATOM 0 H TYR A 49 5.204 3.112 12.803 1.00 0.00 H new ATOM 0 HA TYR A 49 6.339 0.606 13.891 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.533 1.265 11.553 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.470 -0.216 11.563 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.261 -1.602 13.874 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.371 1.173 12.426 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.536 -2.686 15.245 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.643 0.089 13.794 1.00 0.00 H new ATOM 0 HH TYR A 49 0.163 -1.510 15.237 1.00 0.00 H new ATOM 721 N ILE A 50 7.544 2.610 11.664 1.00 0.00 N ATOM 722 CA ILE A 50 8.706 2.910 10.839 1.00 0.00 C ATOM 723 C ILE A 50 9.408 4.176 11.318 1.00 0.00 C ATOM 724 O ILE A 50 10.632 4.282 11.251 1.00 0.00 O ATOM 725 CB ILE A 50 8.318 3.081 9.359 1.00 0.00 C ATOM 726 CG1 ILE A 50 6.888 3.613 9.242 1.00 0.00 C ATOM 727 CG2 ILE A 50 8.460 1.760 8.618 1.00 0.00 C ATOM 728 CD1 ILE A 50 6.804 5.123 9.230 1.00 0.00 C ATOM 0 H ILE A 50 6.909 3.397 11.800 1.00 0.00 H new ATOM 0 HA ILE A 50 9.385 2.063 10.932 1.00 0.00 H new ATOM 0 HB ILE A 50 8.993 3.805 8.903 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.438 3.225 8.328 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.298 3.231 10.075 1.00 0.00 H new ATOM 0 HG21 ILE A 50 8.182 1.897 7.573 1.00 0.00 H new ATOM 0 HG22 ILE A 50 9.494 1.419 8.677 1.00 0.00 H new ATOM 0 HG23 ILE A 50 7.806 1.016 9.073 1.00 0.00 H new ATOM 0 HD11 ILE A 50 5.761 5.429 9.145 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.224 5.518 10.155 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.366 5.512 8.381 1.00 0.00 H new