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 18 CYS SG : rot 0:sc= 0.954 USER MOD Set 1.2: A 21 CYS SG : rot 65:sc= -0.208 USER MOD Set 1.3: A 40 HIS : no HE2:sc= -4.71! C(o=-5.1!,f=-6.4!) USER MOD Set 1.4: A 43 CYS SG : rot -70:sc= -1.13 USER MOD Set 2.1: A 32 CYS SG : rot 140:sc= -0.212 USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= 0.413 USER MOD Single : A 17 MET CE :methyl 148:sc= -1.09 (180deg=-3.73!) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.515 USER MOD Single : A 28 SER OG : rot -5:sc= 0.337! USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0668 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 -7.176 -7.154 1.729 1.00 0.00 N ATOM 192 CA GLU A 16 -6.411 -5.922 1.582 1.00 0.00 C ATOM 193 C GLU A 16 -6.943 -4.838 2.515 1.00 0.00 C ATOM 194 O GLU A 16 -7.105 -3.685 2.115 1.00 0.00 O ATOM 195 CB GLU A 16 -6.463 -5.433 0.132 1.00 0.00 C ATOM 196 CG GLU A 16 -5.217 -4.679 -0.300 1.00 0.00 C ATOM 197 CD GLU A 16 -5.435 -3.865 -1.561 1.00 0.00 C ATOM 198 OE1 GLU A 16 -5.300 -4.436 -2.665 1.00 0.00 O ATOM 199 OE2 GLU A 16 -5.741 -2.661 -1.445 1.00 0.00 O ATOM 0 HA GLU A 16 -5.376 -6.133 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.606 -6.290 -0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.331 -4.786 0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.900 -4.016 0.505 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.407 -5.389 -0.466 1.00 0.00 H new ATOM 206 N MET A 17 -7.213 -5.217 3.760 1.00 0.00 N ATOM 207 CA MET A 17 -7.725 -4.277 4.751 1.00 0.00 C ATOM 208 C MET A 17 -6.610 -3.801 5.676 1.00 0.00 C ATOM 209 O MET A 17 -6.006 -4.595 6.397 1.00 0.00 O ATOM 210 CB MET A 17 -8.842 -4.926 5.570 1.00 0.00 C ATOM 211 CG MET A 17 -9.941 -5.542 4.720 1.00 0.00 C ATOM 212 SD MET A 17 -11.034 -4.304 3.996 1.00 0.00 S ATOM 213 CE MET A 17 -10.211 -3.997 2.435 1.00 0.00 C ATOM 0 H MET A 17 -7.086 -6.168 4.107 1.00 0.00 H new ATOM 0 HA MET A 17 -8.127 -3.413 4.222 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.412 -5.698 6.208 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.281 -4.176 6.229 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.490 -6.134 3.923 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.528 -6.226 5.332 1.00 0.00 H new ATOM 0 HE1 MET A 17 -10.952 -3.749 1.675 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.515 -3.165 2.548 1.00 0.00 H new ATOM 0 HE3 MET A 17 -9.664 -4.889 2.131 1.00 0.00 H new ATOM 223 N CYS A 18 -6.341 -2.500 5.649 1.00 0.00 N ATOM 224 CA CYS A 18 -5.298 -1.917 6.485 1.00 0.00 C ATOM 225 C CYS A 18 -5.387 -2.446 7.914 1.00 0.00 C ATOM 226 O CYS A 18 -6.477 -2.573 8.473 1.00 0.00 O ATOM 227 CB CYS A 18 -5.410 -0.391 6.487 1.00 0.00 C ATOM 228 SG CYS A 18 -4.082 0.451 7.406 1.00 0.00 S ATOM 0 H CYS A 18 -6.831 -1.829 5.057 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.332 -2.203 6.069 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.406 -0.036 5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.371 -0.108 6.918 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.269 -0.434 7.902 1.00 0.00 H new ATOM 233 N ASP A 19 -4.234 -2.751 8.498 1.00 0.00 N ATOM 234 CA ASP A 19 -4.181 -3.265 9.862 1.00 0.00 C ATOM 235 C ASP A 19 -4.460 -2.156 10.872 1.00 0.00 C ATOM 236 O ASP A 19 -4.387 -2.371 12.082 1.00 0.00 O ATOM 237 CB ASP A 19 -2.814 -3.892 10.141 1.00 0.00 C ATOM 238 CG ASP A 19 -2.585 -5.160 9.341 1.00 0.00 C ATOM 239 OD1 ASP A 19 -2.599 -5.085 8.094 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.393 -6.227 9.962 1.00 0.00 O ATOM 0 H ASP A 19 -3.324 -2.651 8.049 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.951 -4.029 9.966 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.032 -3.171 9.905 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.731 -4.117 11.204 1.00 0.00 H new ATOM 245 N VAL A 20 -4.780 -0.969 10.366 1.00 0.00 N ATOM 246 CA VAL A 20 -5.070 0.174 11.223 1.00 0.00 C ATOM 247 C VAL A 20 -6.389 0.832 10.835 1.00 0.00 C ATOM 248 O VAL A 20 -7.081 1.405 11.676 1.00 0.00 O ATOM 249 CB VAL A 20 -3.945 1.225 11.158 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.266 2.408 12.060 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.611 0.602 11.535 1.00 0.00 C ATOM 0 H VAL A 20 -4.845 -0.774 9.367 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.143 -0.206 12.242 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.872 1.590 10.134 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.460 3.140 12.001 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.199 2.869 11.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.369 2.064 13.089 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.828 1.359 11.483 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.668 0.207 12.549 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.379 -0.207 10.843 1.00 0.00 H new ATOM 261 N CYS A 21 -6.732 0.745 9.554 1.00 0.00 N ATOM 262 CA CYS A 21 -7.968 1.331 9.051 1.00 0.00 C ATOM 263 C CYS A 21 -8.945 0.245 8.612 1.00 0.00 C ATOM 264 O CYS A 21 -10.158 0.459 8.591 1.00 0.00 O ATOM 265 CB CYS A 21 -7.673 2.271 7.880 1.00 0.00 C ATOM 266 SG CYS A 21 -6.445 3.562 8.256 1.00 0.00 S ATOM 0 H CYS A 21 -6.170 0.274 8.845 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.425 1.902 9.859 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.318 1.681 7.035 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.602 2.748 7.568 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.295 3.008 8.502 1.00 0.00 H new ATOM 271 N GLU A 22 -8.409 -0.919 8.262 1.00 0.00 N ATOM 272 CA GLU A 22 -9.235 -2.039 7.822 1.00 0.00 C ATOM 273 C GLU A 22 -10.095 -1.643 6.625 1.00 0.00 C ATOM 274 O GLU A 22 -11.255 -2.042 6.523 1.00 0.00 O ATOM 275 CB GLU A 22 -10.126 -2.525 8.968 1.00 0.00 C ATOM 276 CG GLU A 22 -9.475 -3.587 9.837 1.00 0.00 C ATOM 277 CD GLU A 22 -10.489 -4.442 10.570 1.00 0.00 C ATOM 278 OE1 GLU A 22 -11.279 -3.881 11.358 1.00 0.00 O ATOM 279 OE2 GLU A 22 -10.492 -5.673 10.358 1.00 0.00 O ATOM 0 H GLU A 22 -7.408 -1.112 8.274 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.573 -2.850 7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.398 -1.674 9.592 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.051 -2.924 8.553 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.848 -4.226 9.215 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.819 -3.106 10.562 1.00 0.00 H new ATOM 286 N VAL A 23 -9.518 -0.856 5.723 1.00 0.00 N ATOM 287 CA VAL A 23 -10.231 -0.405 4.534 1.00 0.00 C ATOM 288 C VAL A 23 -9.270 -0.171 3.374 1.00 0.00 C ATOM 289 O VAL A 23 -8.092 0.123 3.581 1.00 0.00 O ATOM 290 CB VAL A 23 -11.016 0.890 4.807 1.00 0.00 C ATOM 291 CG1 VAL A 23 -12.170 0.625 5.762 1.00 0.00 C ATOM 292 CG2 VAL A 23 -10.093 1.967 5.359 1.00 0.00 C ATOM 0 H VAL A 23 -8.558 -0.517 5.793 1.00 0.00 H new ATOM 0 HA VAL A 23 -10.933 -1.195 4.267 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.431 1.247 3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.713 1.553 5.943 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.844 -0.110 5.323 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.781 0.243 6.706 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.665 2.876 5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.647 1.621 6.291 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.305 2.177 4.635 1.00 0.00 H new ATOM 302 N TRP A 24 -9.780 -0.300 2.154 1.00 0.00 N ATOM 303 CA TRP A 24 -8.967 -0.101 0.960 1.00 0.00 C ATOM 304 C TRP A 24 -9.480 1.078 0.143 1.00 0.00 C ATOM 305 O TRP A 24 -10.414 1.770 0.550 1.00 0.00 O ATOM 306 CB TRP A 24 -8.963 -1.369 0.104 1.00 0.00 C ATOM 307 CG TRP A 24 -10.123 -1.450 -0.843 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.400 -1.828 -0.544 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.109 -1.146 -2.241 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.182 -1.778 -1.672 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.414 -1.362 -2.727 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.123 -0.710 -3.131 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -11.754 -1.158 -4.061 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -9.463 -0.508 -4.455 1.00 0.00 C ATOM 315 CH2 TRP A 24 -10.769 -0.732 -4.910 1.00 0.00 C ATOM 0 H TRP A 24 -10.753 -0.542 1.966 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.947 0.118 1.277 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.035 -1.411 -0.465 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.976 -2.241 0.758 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.745 -2.123 0.436 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.174 -2.013 -1.717 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.114 -0.534 -2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.760 -1.330 -4.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -8.709 -0.172 -5.151 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.003 -0.565 -5.951 1.00 0.00 H new ATOM 326 N THR A 25 -8.865 1.304 -1.013 1.00 0.00 N ATOM 327 CA THR A 25 -9.260 2.401 -1.888 1.00 0.00 C ATOM 328 C THR A 25 -8.825 2.142 -3.326 1.00 0.00 C ATOM 329 O THR A 25 -7.777 1.544 -3.570 1.00 0.00 O ATOM 330 CB THR A 25 -8.659 3.739 -1.416 1.00 0.00 C ATOM 331 OG1 THR A 25 -8.774 3.853 0.007 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.362 4.912 -2.083 1.00 0.00 C ATOM 0 H THR A 25 -8.091 0.742 -1.366 1.00 0.00 H new ATOM 0 HA THR A 25 -10.347 2.463 -1.846 1.00 0.00 H new ATOM 0 HB THR A 25 -7.606 3.759 -1.697 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.388 4.705 0.299 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.921 5.846 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.248 4.838 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.422 4.894 -1.828 1.00 0.00 H new ATOM 340 N ALA A 26 -9.636 2.595 -4.275 1.00 0.00 N ATOM 341 CA ALA A 26 -9.334 2.413 -5.691 1.00 0.00 C ATOM 342 C ALA A 26 -7.838 2.548 -5.953 1.00 0.00 C ATOM 343 O ALA A 26 -7.197 1.612 -6.430 1.00 0.00 O ATOM 344 CB ALA A 26 -10.113 3.417 -6.529 1.00 0.00 C ATOM 0 H ALA A 26 -10.508 3.091 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.637 1.406 -5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.879 3.270 -7.583 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.182 3.271 -6.371 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.837 4.429 -6.233 1.00 0.00 H new ATOM 350 N GLU A 27 -7.290 3.718 -5.640 1.00 0.00 N ATOM 351 CA GLU A 27 -5.869 3.974 -5.845 1.00 0.00 C ATOM 352 C GLU A 27 -5.024 2.833 -5.283 1.00 0.00 C ATOM 353 O GLU A 27 -5.543 1.921 -4.641 1.00 0.00 O ATOM 354 CB GLU A 27 -5.466 5.294 -5.186 1.00 0.00 C ATOM 355 CG GLU A 27 -6.068 6.517 -5.857 1.00 0.00 C ATOM 356 CD GLU A 27 -6.222 7.688 -4.906 1.00 0.00 C ATOM 357 OE1 GLU A 27 -6.983 7.558 -3.924 1.00 0.00 O ATOM 358 OE2 GLU A 27 -5.582 8.734 -5.142 1.00 0.00 O ATOM 0 H GLU A 27 -7.808 4.503 -5.244 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.689 4.042 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.772 5.276 -4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.380 5.380 -5.199 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.437 6.815 -6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.043 6.258 -6.269 1.00 0.00 H new ATOM 365 N SER A 28 -3.721 2.894 -5.531 1.00 0.00 N ATOM 366 CA SER A 28 -2.803 1.865 -5.054 1.00 0.00 C ATOM 367 C SER A 28 -2.569 2.000 -3.553 1.00 0.00 C ATOM 368 O SER A 28 -2.188 3.064 -3.065 1.00 0.00 O ATOM 369 CB SER A 28 -1.470 1.955 -5.800 1.00 0.00 C ATOM 370 OG SER A 28 -0.649 2.973 -5.255 1.00 0.00 O ATOM 0 H SER A 28 -3.276 3.644 -6.059 1.00 0.00 H new ATOM 0 HA SER A 28 -3.254 0.892 -5.248 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.953 0.997 -5.744 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.653 2.157 -6.855 1.00 0.00 H new ATOM 0 HG SER A 28 -1.143 3.454 -4.559 1.00 0.00 H new ATOM 376 N LEU A 29 -2.800 0.913 -2.825 1.00 0.00 N ATOM 377 CA LEU A 29 -2.614 0.908 -1.378 1.00 0.00 C ATOM 378 C LEU A 29 -1.139 0.753 -1.018 1.00 0.00 C ATOM 379 O LEU A 29 -0.388 0.070 -1.715 1.00 0.00 O ATOM 380 CB LEU A 29 -3.425 -0.224 -0.744 1.00 0.00 C ATOM 381 CG LEU A 29 -3.671 -0.112 0.761 1.00 0.00 C ATOM 382 CD1 LEU A 29 -4.683 0.984 1.057 1.00 0.00 C ATOM 383 CD2 LEU A 29 -4.143 -1.444 1.325 1.00 0.00 C ATOM 0 H LEU A 29 -3.116 0.024 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.966 1.863 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.391 -0.278 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.911 -1.165 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.730 0.151 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.845 1.049 2.133 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.305 1.938 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.626 0.752 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.313 -1.345 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.072 -1.738 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.383 -2.205 1.147 1.00 0.00 H new ATOM 395 N PHE A 30 -0.732 1.392 0.074 1.00 0.00 N ATOM 396 CA PHE A 30 0.652 1.325 0.527 1.00 0.00 C ATOM 397 C PHE A 30 0.791 0.374 1.713 1.00 0.00 C ATOM 398 O PHE A 30 -0.154 0.137 2.464 1.00 0.00 O ATOM 399 CB PHE A 30 1.152 2.719 0.916 1.00 0.00 C ATOM 400 CG PHE A 30 1.451 3.599 -0.264 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.554 3.698 -1.316 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.629 4.326 -0.321 1.00 0.00 C ATOM 403 CE1 PHE A 30 0.829 4.506 -2.403 1.00 0.00 C ATOM 404 CE2 PHE A 30 2.908 5.137 -1.405 1.00 0.00 C ATOM 405 CZ PHE A 30 2.006 5.227 -2.448 1.00 0.00 C ATOM 0 H PHE A 30 -1.341 1.962 0.661 1.00 0.00 H new ATOM 0 HA PHE A 30 1.259 0.945 -0.295 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.402 3.204 1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.053 2.617 1.521 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.369 3.138 -1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.338 4.258 0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.123 4.574 -3.218 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.829 5.699 -1.437 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.221 5.860 -3.296 1.00 0.00 H new ATOM 415 N PRO A 31 1.999 -0.184 1.883 1.00 0.00 N ATOM 416 CA PRO A 31 3.131 0.091 0.994 1.00 0.00 C ATOM 417 C PRO A 31 2.938 -0.514 -0.393 1.00 0.00 C ATOM 418 O PRO A 31 3.091 0.169 -1.406 1.00 0.00 O ATOM 419 CB PRO A 31 4.312 -0.572 1.707 1.00 0.00 C ATOM 420 CG PRO A 31 3.697 -1.647 2.536 1.00 0.00 C ATOM 421 CD PRO A 31 2.351 -1.128 2.957 1.00 0.00 C ATOM 0 HA PRO A 31 3.265 1.159 0.823 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.026 -0.982 0.993 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.854 0.144 2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.598 -2.571 1.966 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.317 -1.873 3.404 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.619 -1.931 3.042 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.396 -0.634 3.928 1.00 0.00 H new ATOM 429 N CYS A 32 2.603 -1.799 -0.432 1.00 0.00 N ATOM 430 CA CYS A 32 2.390 -2.497 -1.694 1.00 0.00 C ATOM 431 C CYS A 32 0.992 -3.106 -1.749 1.00 0.00 C ATOM 432 O CYS A 32 0.230 -3.025 -0.786 1.00 0.00 O ATOM 433 CB CYS A 32 3.443 -3.591 -1.880 1.00 0.00 C ATOM 434 SG CYS A 32 3.990 -4.369 -0.327 1.00 0.00 S ATOM 0 H CYS A 32 2.473 -2.379 0.397 1.00 0.00 H new ATOM 0 HA CYS A 32 2.483 -1.772 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.039 -4.361 -2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.310 -3.164 -2.385 1.00 0.00 H new ATOM 0 HG CYS A 32 4.119 -5.650 -0.506 1.00 0.00 H new ATOM 439 N ARG A 33 0.664 -3.717 -2.883 1.00 0.00 N ATOM 440 CA ARG A 33 -0.643 -4.339 -3.064 1.00 0.00 C ATOM 441 C ARG A 33 -0.515 -5.857 -3.143 1.00 0.00 C ATOM 442 O ARG A 33 -1.475 -6.586 -2.891 1.00 0.00 O ATOM 443 CB ARG A 33 -1.313 -3.808 -4.333 1.00 0.00 C ATOM 444 CG ARG A 33 -0.751 -4.402 -5.614 1.00 0.00 C ATOM 445 CD ARG A 33 0.387 -3.559 -6.167 1.00 0.00 C ATOM 446 NE ARG A 33 -0.099 -2.469 -7.010 1.00 0.00 N ATOM 447 CZ ARG A 33 0.614 -1.920 -7.986 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.839 -2.358 -8.243 1.00 0.00 N ATOM 449 NH2 ARG A 33 0.102 -0.931 -8.709 1.00 0.00 N ATOM 0 H ARG A 33 1.284 -3.795 -3.689 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.260 -4.087 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.382 -4.017 -4.284 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.202 -2.724 -4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.395 -5.414 -5.421 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.543 -4.479 -6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.968 -3.148 -5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.060 -4.192 -6.745 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.038 -2.110 -6.839 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.235 -3.118 -7.690 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.385 -1.935 -8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.840 -0.592 -8.515 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.651 -0.510 -9.459 1.00 0.00 H new ATOM 463 N VAL A 34 0.677 -6.329 -3.493 1.00 0.00 N ATOM 464 CA VAL A 34 0.931 -7.760 -3.603 1.00 0.00 C ATOM 465 C VAL A 34 0.962 -8.421 -2.230 1.00 0.00 C ATOM 466 O VAL A 34 0.285 -9.423 -1.994 1.00 0.00 O ATOM 467 CB VAL A 34 2.263 -8.040 -4.325 1.00 0.00 C ATOM 468 CG1 VAL A 34 2.562 -9.532 -4.335 1.00 0.00 C ATOM 469 CG2 VAL A 34 2.228 -7.486 -5.742 1.00 0.00 C ATOM 0 H VAL A 34 1.483 -5.740 -3.705 1.00 0.00 H new ATOM 0 HA VAL A 34 0.113 -8.182 -4.187 1.00 0.00 H new ATOM 0 HB VAL A 34 3.063 -7.537 -3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.506 -9.710 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.632 -9.896 -3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.762 -10.060 -4.853 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.177 -7.693 -6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.418 -7.959 -6.298 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.064 -6.409 -5.708 1.00 0.00 H new ATOM 479 N CYS A 35 1.752 -7.854 -1.324 1.00 0.00 N ATOM 480 CA CYS A 35 1.872 -8.386 0.028 1.00 0.00 C ATOM 481 C CYS A 35 0.501 -8.520 0.684 1.00 0.00 C ATOM 482 O CYS A 35 -0.148 -7.522 1.003 1.00 0.00 O ATOM 483 CB CYS A 35 2.770 -7.484 0.877 1.00 0.00 C ATOM 484 SG CYS A 35 4.553 -7.772 0.637 1.00 0.00 S ATOM 0 H CYS A 35 2.319 -7.025 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 35 2.322 -9.376 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.546 -6.443 0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.527 -7.634 1.929 1.00 0.00 H new ATOM 0 HG CYS A 35 5.229 -6.961 1.395 1.00 0.00 H new ATOM 489 N THR A 36 0.063 -9.759 0.883 1.00 0.00 N ATOM 490 CA THR A 36 -1.230 -10.024 1.501 1.00 0.00 C ATOM 491 C THR A 36 -1.574 -8.958 2.535 1.00 0.00 C ATOM 492 O THR A 36 -2.606 -8.292 2.434 1.00 0.00 O ATOM 493 CB THR A 36 -1.258 -11.407 2.176 1.00 0.00 C ATOM 494 OG1 THR A 36 -0.132 -11.547 3.052 1.00 0.00 O ATOM 495 CG2 THR A 36 -1.238 -12.518 1.138 1.00 0.00 C ATOM 0 H THR A 36 0.586 -10.596 0.625 1.00 0.00 H new ATOM 0 HA THR A 36 -1.972 -10.004 0.702 1.00 0.00 H new ATOM 0 HB THR A 36 -2.180 -11.486 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.157 -12.429 3.479 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.258 -13.485 1.640 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.110 -12.427 0.491 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.331 -12.439 0.538 1.00 0.00 H new ATOM 503 N ARG A 37 -0.705 -8.801 3.527 1.00 0.00 N ATOM 504 CA ARG A 37 -0.918 -7.816 4.580 1.00 0.00 C ATOM 505 C ARG A 37 -0.644 -6.405 4.068 1.00 0.00 C ATOM 506 O ARG A 37 0.448 -6.110 3.582 1.00 0.00 O ATOM 507 CB ARG A 37 -0.019 -8.118 5.780 1.00 0.00 C ATOM 508 CG ARG A 37 1.442 -8.317 5.412 1.00 0.00 C ATOM 509 CD ARG A 37 2.358 -8.029 6.591 1.00 0.00 C ATOM 510 NE ARG A 37 2.593 -9.219 7.405 1.00 0.00 N ATOM 511 CZ ARG A 37 3.100 -9.181 8.632 1.00 0.00 C ATOM 512 NH1 ARG A 37 3.424 -8.019 9.184 1.00 0.00 N ATOM 513 NH2 ARG A 37 3.283 -10.307 9.310 1.00 0.00 N ATOM 0 H ARG A 37 0.153 -9.343 3.624 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.961 -7.875 4.892 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.096 -7.300 6.496 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.384 -9.015 6.280 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.596 -9.341 5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.701 -7.662 4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.311 -7.646 6.225 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.917 -7.248 7.210 1.00 0.00 H new ATOM 0 HE ARG A 37 2.355 -10.129 7.010 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.284 -7.152 8.666 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.813 -7.993 10.126 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.034 -11.202 8.889 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.672 -10.277 10.252 1.00 0.00 H new ATOM 527 N VAL A 38 -1.644 -5.536 4.179 1.00 0.00 N ATOM 528 CA VAL A 38 -1.511 -4.156 3.729 1.00 0.00 C ATOM 529 C VAL A 38 -1.609 -3.183 4.900 1.00 0.00 C ATOM 530 O VAL A 38 -2.405 -3.379 5.818 1.00 0.00 O ATOM 531 CB VAL A 38 -2.588 -3.798 2.688 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.431 -4.656 1.441 1.00 0.00 C ATOM 533 CG2 VAL A 38 -3.979 -3.960 3.284 1.00 0.00 C ATOM 0 H VAL A 38 -2.555 -5.764 4.577 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.527 -4.068 3.268 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.459 -2.754 2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.200 -4.389 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.447 -4.486 1.004 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.533 -5.708 1.708 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.728 -3.703 2.535 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.121 -4.993 3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.085 -3.300 4.145 1.00 0.00 H new ATOM 543 N PHE A 39 -0.794 -2.134 4.859 1.00 0.00 N ATOM 544 CA PHE A 39 -0.789 -1.130 5.917 1.00 0.00 C ATOM 545 C PHE A 39 -0.380 0.235 5.370 1.00 0.00 C ATOM 546 O PHE A 39 0.744 0.418 4.901 1.00 0.00 O ATOM 547 CB PHE A 39 0.162 -1.547 7.040 1.00 0.00 C ATOM 548 CG PHE A 39 1.321 -2.379 6.567 1.00 0.00 C ATOM 549 CD1 PHE A 39 1.145 -3.716 6.248 1.00 0.00 C ATOM 550 CD2 PHE A 39 2.584 -1.824 6.441 1.00 0.00 C ATOM 551 CE1 PHE A 39 2.207 -4.485 5.812 1.00 0.00 C ATOM 552 CE2 PHE A 39 3.650 -2.588 6.005 1.00 0.00 C ATOM 553 CZ PHE A 39 3.462 -3.920 5.692 1.00 0.00 C ATOM 0 H PHE A 39 -0.129 -1.957 4.106 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.801 -1.054 6.316 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.544 -0.653 7.532 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.397 -2.109 7.788 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.166 -4.162 6.341 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.737 -0.783 6.686 1.00 0.00 H new ATOM 0 HE1 PHE A 39 2.056 -5.526 5.566 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.630 -2.144 5.909 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.295 -4.519 5.354 1.00 0.00 H new ATOM 563 N HIS A 40 -1.301 1.192 5.432 1.00 0.00 N ATOM 564 CA HIS A 40 -1.038 2.540 4.943 1.00 0.00 C ATOM 565 C HIS A 40 0.291 3.062 5.480 1.00 0.00 C ATOM 566 O HIS A 40 0.460 3.232 6.687 1.00 0.00 O ATOM 567 CB HIS A 40 -2.172 3.483 5.347 1.00 0.00 C ATOM 568 CG HIS A 40 -3.528 3.003 4.929 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.694 3.650 5.278 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.898 1.934 4.187 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.725 2.999 4.767 1.00 0.00 C ATOM 572 NE2 HIS A 40 -5.269 1.954 4.101 1.00 0.00 N ATOM 0 H HIS A 40 -2.236 1.058 5.816 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.980 2.501 3.855 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.159 3.611 6.429 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.992 4.464 4.908 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.752 4.498 5.842 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.239 1.202 3.745 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.763 3.275 4.876 1.00 0.00 H new ATOM 580 N ASP A 41 1.231 3.316 4.576 1.00 0.00 N ATOM 581 CA ASP A 41 2.544 3.818 4.959 1.00 0.00 C ATOM 582 C ASP A 41 2.424 4.875 6.053 1.00 0.00 C ATOM 583 O ASP A 41 3.261 4.949 6.952 1.00 0.00 O ATOM 584 CB ASP A 41 3.264 4.406 3.743 1.00 0.00 C ATOM 585 CG ASP A 41 4.691 4.811 4.053 1.00 0.00 C ATOM 586 OD1 ASP A 41 5.576 3.931 4.025 1.00 0.00 O ATOM 587 OD2 ASP A 41 4.923 6.007 4.327 1.00 0.00 O ATOM 0 H ASP A 41 1.107 3.182 3.572 1.00 0.00 H new ATOM 0 HA ASP A 41 3.126 2.982 5.348 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.265 3.673 2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.713 5.275 3.384 1.00 0.00 H new ATOM 592 N GLY A 42 1.376 5.690 5.970 1.00 0.00 N ATOM 593 CA GLY A 42 1.166 6.730 6.958 1.00 0.00 C ATOM 594 C GLY A 42 0.805 6.172 8.321 1.00 0.00 C ATOM 595 O GLY A 42 1.477 6.451 9.313 1.00 0.00 O ATOM 0 H GLY A 42 0.669 5.648 5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.070 7.333 7.044 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.371 7.394 6.619 1.00 0.00 H new ATOM 599 N CYS A 43 -0.263 5.383 8.370 1.00 0.00 N ATOM 600 CA CYS A 43 -0.716 4.785 9.619 1.00 0.00 C ATOM 601 C CYS A 43 0.470 4.341 10.472 1.00 0.00 C ATOM 602 O CYS A 43 0.438 4.442 11.699 1.00 0.00 O ATOM 603 CB CYS A 43 -1.631 3.591 9.337 1.00 0.00 C ATOM 604 SG CYS A 43 -3.368 4.042 9.028 1.00 0.00 S ATOM 0 H CYS A 43 -0.831 5.143 7.558 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.276 5.540 10.171 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.248 3.050 8.472 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.590 2.907 10.185 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.911 4.458 10.133 1.00 0.00 H new ATOM 609 N LEU A 44 1.513 3.851 9.812 1.00 0.00 N ATOM 610 CA LEU A 44 2.710 3.391 10.508 1.00 0.00 C ATOM 611 C LEU A 44 3.421 4.553 11.194 1.00 0.00 C ATOM 612 O LEU A 44 3.699 4.503 12.392 1.00 0.00 O ATOM 613 CB LEU A 44 3.661 2.703 9.527 1.00 0.00 C ATOM 614 CG LEU A 44 3.054 1.591 8.672 1.00 0.00 C ATOM 615 CD1 LEU A 44 3.959 1.271 7.492 1.00 0.00 C ATOM 616 CD2 LEU A 44 2.809 0.346 9.511 1.00 0.00 C ATOM 0 H LEU A 44 1.555 3.762 8.797 1.00 0.00 H new ATOM 0 HA LEU A 44 2.405 2.675 11.271 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.075 3.461 8.862 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.494 2.286 10.092 1.00 0.00 H new ATOM 0 HG LEU A 44 2.096 1.938 8.286 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.511 0.477 6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.083 2.162 6.877 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.932 0.944 7.858 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.377 -0.435 8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.754 -0.004 9.927 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.121 0.584 10.322 1.00 0.00 H new ATOM 628 N ARG A 45 3.711 5.599 10.426 1.00 0.00 N ATOM 629 CA ARG A 45 4.389 6.774 10.959 1.00 0.00 C ATOM 630 C ARG A 45 3.520 7.479 11.997 1.00 0.00 C ATOM 631 O ARG A 45 4.027 8.052 12.961 1.00 0.00 O ATOM 632 CB ARG A 45 4.740 7.743 9.830 1.00 0.00 C ATOM 633 CG ARG A 45 3.570 8.602 9.379 1.00 0.00 C ATOM 634 CD ARG A 45 4.040 9.813 8.589 1.00 0.00 C ATOM 635 NE ARG A 45 2.970 10.384 7.774 1.00 0.00 N ATOM 636 CZ ARG A 45 2.989 11.626 7.301 1.00 0.00 C ATOM 637 NH1 ARG A 45 4.019 12.421 7.560 1.00 0.00 N ATOM 638 NH2 ARG A 45 1.978 12.073 6.568 1.00 0.00 N ATOM 0 H ARG A 45 3.487 5.656 9.433 1.00 0.00 H new ATOM 0 HA ARG A 45 5.308 6.443 11.443 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.551 8.393 10.159 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.113 7.175 8.978 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.895 8.006 8.765 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.003 8.932 10.249 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.416 10.571 9.277 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.872 9.526 7.946 1.00 0.00 H new ATOM 0 HE ARG A 45 2.164 9.797 7.556 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.798 12.079 8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.032 13.374 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.185 11.464 6.367 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.993 13.026 6.205 1.00 0.00 H new ATOM 652 N ARG A 46 2.207 7.432 11.792 1.00 0.00 N ATOM 653 CA ARG A 46 1.267 8.067 12.708 1.00 0.00 C ATOM 654 C ARG A 46 1.244 7.343 14.051 1.00 0.00 C ATOM 655 O ARG A 46 1.632 7.902 15.076 1.00 0.00 O ATOM 656 CB ARG A 46 -0.137 8.085 12.101 1.00 0.00 C ATOM 657 CG ARG A 46 -1.079 9.069 12.775 1.00 0.00 C ATOM 658 CD ARG A 46 -1.669 8.489 14.051 1.00 0.00 C ATOM 659 NE ARG A 46 -2.586 9.422 14.703 1.00 0.00 N ATOM 660 CZ ARG A 46 -2.976 9.305 15.967 1.00 0.00 C ATOM 661 NH1 ARG A 46 -2.532 8.301 16.712 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.812 10.193 16.489 1.00 0.00 N ATOM 0 H ARG A 46 1.771 6.961 11.000 1.00 0.00 H new ATOM 0 HA ARG A 46 1.596 9.093 12.874 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.063 8.333 11.042 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.564 7.084 12.165 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.542 9.989 13.006 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.883 9.334 12.088 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.197 7.564 13.819 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.863 8.232 14.739 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.946 10.205 14.158 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.889 7.616 16.314 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.833 8.214 17.683 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.156 10.966 15.919 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.111 10.103 17.460 1.00 0.00 H new ATOM 676 N MET A 47 0.784 6.095 14.036 1.00 0.00 N ATOM 677 CA MET A 47 0.711 5.295 15.253 1.00 0.00 C ATOM 678 C MET A 47 2.070 5.225 15.942 1.00 0.00 C ATOM 679 O MET A 47 2.172 5.411 17.153 1.00 0.00 O ATOM 680 CB MET A 47 0.216 3.882 14.930 1.00 0.00 C ATOM 681 CG MET A 47 -1.288 3.796 14.728 1.00 0.00 C ATOM 682 SD MET A 47 -2.177 3.460 16.262 1.00 0.00 S ATOM 683 CE MET A 47 -2.148 1.669 16.283 1.00 0.00 C ATOM 0 H MET A 47 0.457 5.617 13.196 1.00 0.00 H new ATOM 0 HA MET A 47 0.005 5.775 15.931 1.00 0.00 H new ATOM 0 HB2 MET A 47 0.716 3.528 14.029 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.505 3.211 15.739 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.648 4.733 14.302 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.509 3.011 14.005 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.661 1.307 17.174 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.651 1.287 15.395 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.115 1.322 16.293 1.00 0.00 H new ATOM 693 N GLY A 48 3.111 4.955 15.160 1.00 0.00 N ATOM 694 CA GLY A 48 4.449 4.865 15.713 1.00 0.00 C ATOM 695 C GLY A 48 5.086 3.509 15.476 1.00 0.00 C ATOM 696 O GLY A 48 5.389 2.784 16.423 1.00 0.00 O ATOM 0 H GLY A 48 3.051 4.797 14.154 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.075 5.639 15.269 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.410 5.062 16.784 1.00 0.00 H new ATOM 700 N TYR A 49 5.286 3.166 14.209 1.00 0.00 N ATOM 701 CA TYR A 49 5.886 1.886 13.850 1.00 0.00 C ATOM 702 C TYR A 49 7.233 2.090 13.163 1.00 0.00 C ATOM 703 O TYR A 49 8.268 1.644 13.659 1.00 0.00 O ATOM 704 CB TYR A 49 4.948 1.099 12.935 1.00 0.00 C ATOM 705 CG TYR A 49 3.876 0.334 13.678 1.00 0.00 C ATOM 706 CD1 TYR A 49 4.210 -0.677 14.571 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.530 0.623 13.489 1.00 0.00 C ATOM 708 CE1 TYR A 49 3.234 -1.379 15.252 1.00 0.00 C ATOM 709 CE2 TYR A 49 1.548 -0.072 14.168 1.00 0.00 C ATOM 710 CZ TYR A 49 1.905 -1.072 15.047 1.00 0.00 C ATOM 711 OH TYR A 49 0.930 -1.768 15.724 1.00 0.00 O ATOM 0 H TYR A 49 5.042 3.756 13.413 1.00 0.00 H new ATOM 0 HA TYR A 49 6.048 1.319 14.767 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.473 1.788 12.237 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.536 0.399 12.341 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.250 -0.918 14.735 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.247 1.404 12.799 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.510 -2.164 15.941 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.506 0.167 14.011 1.00 0.00 H new ATOM 0 HH TYR A 49 0.047 -1.428 15.467 1.00 0.00 H new ATOM 721 N ILE A 50 7.210 2.767 12.019 1.00 0.00 N ATOM 722 CA ILE A 50 8.429 3.030 11.264 1.00 0.00 C ATOM 723 C ILE A 50 9.012 4.394 11.622 1.00 0.00 C ATOM 724 O ILE A 50 10.192 4.654 11.389 1.00 0.00 O ATOM 725 CB ILE A 50 8.173 2.977 9.746 1.00 0.00 C ATOM 726 CG1 ILE A 50 6.969 3.846 9.379 1.00 0.00 C ATOM 727 CG2 ILE A 50 7.952 1.541 9.296 1.00 0.00 C ATOM 728 CD1 ILE A 50 7.091 4.504 8.022 1.00 0.00 C ATOM 0 H ILE A 50 6.362 3.143 11.595 1.00 0.00 H new ATOM 0 HA ILE A 50 9.142 2.250 11.532 1.00 0.00 H new ATOM 0 HB ILE A 50 9.050 3.368 9.231 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.069 3.232 9.397 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.843 4.618 10.138 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.772 1.520 8.221 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.836 0.947 9.528 1.00 0.00 H new ATOM 0 HG23 ILE A 50 7.089 1.125 9.816 1.00 0.00 H new ATOM 0 HD11 ILE A 50 6.202 5.104 7.828 1.00 0.00 H new ATOM 0 HD12 ILE A 50 7.973 5.145 8.006 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.186 3.737 7.253 1.00 0.00 H new