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= 0.874 USER MOD Set 1.2: A 21 CYS SG : rot 75:sc= -0.483 USER MOD Set 1.3: A 40 HIS : no HD1:sc= -5.49! C(o=-6.1!,f=-6.9!) USER MOD Set 1.4: A 43 CYS SG : rot 123:sc= -0.953 USER MOD Set 2.1: A 32 CYS SG : rot 141:sc= 0.0111 USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= 0.602 USER MOD Single : A 17 MET CE :methyl 155:sc= -0.497 (180deg=-1.65!) 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 136:sc= -2.04 (180deg=-4.38!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -7.246 -6.778 0.944 1.00 0.00 N ATOM 192 CA GLU A 16 -6.203 -5.851 1.367 1.00 0.00 C ATOM 193 C GLU A 16 -6.786 -4.725 2.216 1.00 0.00 C ATOM 194 O GLU A 16 -7.355 -3.768 1.689 1.00 0.00 O ATOM 195 CB GLU A 16 -5.482 -5.268 0.150 1.00 0.00 C ATOM 196 CG GLU A 16 -6.405 -4.980 -1.023 1.00 0.00 C ATOM 197 CD GLU A 16 -5.648 -4.616 -2.285 1.00 0.00 C ATOM 198 OE1 GLU A 16 -4.544 -4.044 -2.170 1.00 0.00 O ATOM 199 OE2 GLU A 16 -6.160 -4.902 -3.388 1.00 0.00 O ATOM 0 HA GLU A 16 -5.486 -6.404 1.973 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.981 -4.345 0.442 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.707 -5.964 -0.171 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.025 -5.855 -1.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.078 -4.164 -0.759 1.00 0.00 H new ATOM 206 N MET A 17 -6.641 -4.846 3.530 1.00 0.00 N ATOM 207 CA MET A 17 -7.152 -3.837 4.452 1.00 0.00 C ATOM 208 C MET A 17 -6.060 -3.371 5.408 1.00 0.00 C ATOM 209 O MET A 17 -5.380 -4.184 6.035 1.00 0.00 O ATOM 210 CB MET A 17 -8.337 -4.394 5.244 1.00 0.00 C ATOM 211 CG MET A 17 -9.470 -4.901 4.366 1.00 0.00 C ATOM 212 SD MET A 17 -10.178 -3.607 3.330 1.00 0.00 S ATOM 213 CE MET A 17 -11.769 -3.374 4.119 1.00 0.00 C ATOM 0 H MET A 17 -6.174 -5.632 3.982 1.00 0.00 H new ATOM 0 HA MET A 17 -7.486 -2.981 3.866 1.00 0.00 H new ATOM 0 HB2 MET A 17 -7.988 -5.208 5.879 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.720 -3.616 5.904 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.100 -5.707 3.732 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.252 -5.324 4.997 1.00 0.00 H new ATOM 0 HE1 MET A 17 -12.132 -2.367 3.915 1.00 0.00 H new ATOM 0 HE2 MET A 17 -12.479 -4.102 3.728 1.00 0.00 H new ATOM 0 HE3 MET A 17 -11.665 -3.511 5.195 1.00 0.00 H new ATOM 223 N CYS A 18 -5.895 -2.056 5.517 1.00 0.00 N ATOM 224 CA CYS A 18 -4.886 -1.481 6.396 1.00 0.00 C ATOM 225 C CYS A 18 -4.949 -2.113 7.784 1.00 0.00 C ATOM 226 O CYS A 18 -6.031 -2.356 8.317 1.00 0.00 O ATOM 227 CB CYS A 18 -5.075 0.033 6.503 1.00 0.00 C ATOM 228 SG CYS A 18 -3.754 0.885 7.424 1.00 0.00 S ATOM 0 H CYS A 18 -6.449 -1.369 5.006 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.906 -1.688 5.967 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.132 0.453 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.030 0.236 6.988 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.877 0.015 7.829 1.00 0.00 H new ATOM 233 N ASP A 19 -3.783 -2.375 8.362 1.00 0.00 N ATOM 234 CA ASP A 19 -3.705 -2.976 9.688 1.00 0.00 C ATOM 235 C ASP A 19 -3.990 -1.941 10.772 1.00 0.00 C ATOM 236 O ASP A 19 -3.944 -2.247 11.964 1.00 0.00 O ATOM 237 CB ASP A 19 -2.324 -3.597 9.910 1.00 0.00 C ATOM 238 CG ASP A 19 -2.159 -4.915 9.181 1.00 0.00 C ATOM 239 OD1 ASP A 19 -3.007 -5.811 9.374 1.00 0.00 O ATOM 240 OD2 ASP A 19 -1.180 -5.052 8.417 1.00 0.00 O ATOM 0 H ASP A 19 -2.878 -2.181 7.933 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.461 -3.758 9.750 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.557 -2.900 9.573 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.166 -3.753 10.977 1.00 0.00 H new ATOM 245 N VAL A 20 -4.285 -0.716 10.350 1.00 0.00 N ATOM 246 CA VAL A 20 -4.580 0.364 11.285 1.00 0.00 C ATOM 247 C VAL A 20 -5.925 1.011 10.972 1.00 0.00 C ATOM 248 O VAL A 20 -6.552 1.615 11.841 1.00 0.00 O ATOM 249 CB VAL A 20 -3.483 1.446 11.256 1.00 0.00 C ATOM 250 CG1 VAL A 20 -3.835 2.588 12.195 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.133 0.844 11.615 1.00 0.00 C ATOM 0 H VAL A 20 -4.326 -0.446 9.367 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.617 -0.080 12.280 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.418 1.847 10.245 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.049 3.342 12.161 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.780 3.035 11.886 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.929 2.207 13.212 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.370 1.622 11.590 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.181 0.415 12.616 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.880 0.064 10.897 1.00 0.00 H new ATOM 261 N CYS A 21 -6.362 0.880 9.724 1.00 0.00 N ATOM 262 CA CYS A 21 -7.632 1.451 9.294 1.00 0.00 C ATOM 263 C CYS A 21 -8.573 0.362 8.784 1.00 0.00 C ATOM 264 O CYS A 21 -9.789 0.550 8.742 1.00 0.00 O ATOM 265 CB CYS A 21 -7.403 2.495 8.200 1.00 0.00 C ATOM 266 SG CYS A 21 -6.188 3.779 8.642 1.00 0.00 S ATOM 0 H CYS A 21 -5.854 0.383 8.992 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.094 1.933 10.155 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.068 1.989 7.294 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.353 2.974 7.965 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.988 3.282 8.576 1.00 0.00 H new ATOM 271 N GLU A 22 -8.001 -0.774 8.399 1.00 0.00 N ATOM 272 CA GLU A 22 -8.788 -1.891 7.892 1.00 0.00 C ATOM 273 C GLU A 22 -9.710 -1.439 6.762 1.00 0.00 C ATOM 274 O GLU A 22 -10.885 -1.801 6.722 1.00 0.00 O ATOM 275 CB GLU A 22 -9.614 -2.516 9.018 1.00 0.00 C ATOM 276 CG GLU A 22 -8.881 -3.612 9.773 1.00 0.00 C ATOM 277 CD GLU A 22 -9.758 -4.295 10.806 1.00 0.00 C ATOM 278 OE1 GLU A 22 -10.740 -4.955 10.407 1.00 0.00 O ATOM 279 OE2 GLU A 22 -9.461 -4.168 12.012 1.00 0.00 O ATOM 0 H GLU A 22 -6.996 -0.945 8.429 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.098 -2.638 7.499 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.906 -1.735 9.720 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.532 -2.927 8.599 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -8.515 -4.355 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.008 -3.186 10.267 1.00 0.00 H new ATOM 286 N VAL A 23 -9.166 -0.644 5.845 1.00 0.00 N ATOM 287 CA VAL A 23 -9.937 -0.143 4.715 1.00 0.00 C ATOM 288 C VAL A 23 -9.110 -0.159 3.434 1.00 0.00 C ATOM 289 O VAL A 23 -7.880 -0.116 3.477 1.00 0.00 O ATOM 290 CB VAL A 23 -10.439 1.292 4.970 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.423 1.315 6.130 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.268 2.226 5.235 1.00 0.00 C ATOM 0 H VAL A 23 -8.194 -0.334 5.864 1.00 0.00 H new ATOM 0 HA VAL A 23 -10.795 -0.806 4.599 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.958 1.641 4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.767 2.336 6.295 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.276 0.678 5.896 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.932 0.947 7.031 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.640 3.235 5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.719 1.882 6.112 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.604 2.232 4.371 1.00 0.00 H new ATOM 302 N TRP A 24 -9.792 -0.221 2.296 1.00 0.00 N ATOM 303 CA TRP A 24 -9.120 -0.243 1.003 1.00 0.00 C ATOM 304 C TRP A 24 -9.599 0.905 0.121 1.00 0.00 C ATOM 305 O TRP A 24 -10.535 1.623 0.473 1.00 0.00 O ATOM 306 CB TRP A 24 -9.365 -1.579 0.300 1.00 0.00 C ATOM 307 CG TRP A 24 -10.596 -1.583 -0.555 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.883 -1.766 -0.137 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.655 -1.399 -1.974 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.738 -1.705 -1.211 1.00 0.00 N ATOM 311 CE2 TRP A 24 -12.010 -1.481 -2.349 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.694 -1.171 -2.964 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.426 -1.343 -3.670 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -10.109 -1.035 -4.275 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.465 -1.120 -4.619 1.00 0.00 C ATOM 0 H TRP A 24 -10.810 -0.257 2.243 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.051 -0.122 1.175 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.501 -1.820 -0.319 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.449 -2.366 1.050 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.184 -1.934 0.886 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.752 -1.810 -1.168 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.647 -1.102 -2.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.470 -1.410 -3.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.376 -0.860 -5.048 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.757 -1.007 -5.653 1.00 0.00 H new ATOM 326 N THR A 25 -8.952 1.074 -1.029 1.00 0.00 N ATOM 327 CA THR A 25 -9.312 2.135 -1.960 1.00 0.00 C ATOM 328 C THR A 25 -9.111 1.690 -3.404 1.00 0.00 C ATOM 329 O THR A 25 -8.229 0.884 -3.700 1.00 0.00 O ATOM 330 CB THR A 25 -8.482 3.408 -1.708 1.00 0.00 C ATOM 331 OG1 THR A 25 -7.097 3.072 -1.572 1.00 0.00 O ATOM 332 CG2 THR A 25 -8.961 4.127 -0.456 1.00 0.00 C ATOM 0 H THR A 25 -8.176 0.489 -1.337 1.00 0.00 H new ATOM 0 HA THR A 25 -10.366 2.358 -1.794 1.00 0.00 H new ATOM 0 HB THR A 25 -8.611 4.074 -2.561 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.577 3.887 -1.414 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.360 5.023 -0.298 1.00 0.00 H new ATOM 0 HG22 THR A 25 -10.007 4.408 -0.576 1.00 0.00 H new ATOM 0 HG23 THR A 25 -8.859 3.466 0.405 1.00 0.00 H new ATOM 340 N ALA A 26 -9.936 2.220 -4.301 1.00 0.00 N ATOM 341 CA ALA A 26 -9.848 1.878 -5.716 1.00 0.00 C ATOM 342 C ALA A 26 -8.436 2.101 -6.247 1.00 0.00 C ATOM 343 O ALA A 26 -7.936 1.316 -7.053 1.00 0.00 O ATOM 344 CB ALA A 26 -10.851 2.695 -6.519 1.00 0.00 C ATOM 0 H ALA A 26 -10.673 2.888 -4.073 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.087 0.820 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.775 2.430 -7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.860 2.484 -6.164 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.637 3.757 -6.395 1.00 0.00 H new ATOM 350 N GLU A 27 -7.800 3.175 -5.791 1.00 0.00 N ATOM 351 CA GLU A 27 -6.445 3.500 -6.223 1.00 0.00 C ATOM 352 C GLU A 27 -5.432 2.542 -5.604 1.00 0.00 C ATOM 353 O GLU A 27 -5.791 1.664 -4.819 1.00 0.00 O ATOM 354 CB GLU A 27 -6.097 4.942 -5.845 1.00 0.00 C ATOM 355 CG GLU A 27 -6.706 5.978 -6.775 1.00 0.00 C ATOM 356 CD GLU A 27 -8.168 5.711 -7.070 1.00 0.00 C ATOM 357 OE1 GLU A 27 -9.023 6.122 -6.259 1.00 0.00 O ATOM 358 OE2 GLU A 27 -8.458 5.090 -8.115 1.00 0.00 O ATOM 0 H GLU A 27 -8.200 3.834 -5.123 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.402 3.396 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.437 5.134 -4.828 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.013 5.058 -5.846 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.605 6.967 -6.327 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.148 5.993 -7.711 1.00 0.00 H new ATOM 365 N SER A 28 -4.164 2.718 -5.963 1.00 0.00 N ATOM 366 CA SER A 28 -3.098 1.868 -5.445 1.00 0.00 C ATOM 367 C SER A 28 -2.876 2.118 -3.957 1.00 0.00 C ATOM 368 O SER A 28 -2.916 3.259 -3.496 1.00 0.00 O ATOM 369 CB SER A 28 -1.800 2.115 -6.216 1.00 0.00 C ATOM 370 OG SER A 28 -1.121 3.255 -5.717 1.00 0.00 O ATOM 0 H SER A 28 -3.850 3.441 -6.610 1.00 0.00 H new ATOM 0 HA SER A 28 -3.399 0.829 -5.578 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.155 1.240 -6.138 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.022 2.254 -7.274 1.00 0.00 H new ATOM 0 HG SER A 28 -0.294 3.391 -6.225 1.00 0.00 H new ATOM 376 N LEU A 29 -2.641 1.044 -3.211 1.00 0.00 N ATOM 377 CA LEU A 29 -2.413 1.145 -1.774 1.00 0.00 C ATOM 378 C LEU A 29 -0.948 0.882 -1.436 1.00 0.00 C ATOM 379 O LEU A 29 -0.224 0.258 -2.211 1.00 0.00 O ATOM 380 CB LEU A 29 -3.307 0.158 -1.024 1.00 0.00 C ATOM 381 CG LEU A 29 -3.348 0.311 0.497 1.00 0.00 C ATOM 382 CD1 LEU A 29 -4.114 1.565 0.888 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.972 -0.919 1.139 1.00 0.00 C ATOM 0 H LEU A 29 -2.603 0.093 -3.578 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.663 2.159 -1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.323 0.256 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.974 -0.853 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.325 0.408 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.132 1.656 1.974 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.625 2.439 0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.135 1.500 0.512 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.993 -0.793 2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.989 -1.046 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.381 -1.800 0.888 1.00 0.00 H new ATOM 395 N PHE A 30 -0.520 1.359 -0.272 1.00 0.00 N ATOM 396 CA PHE A 30 0.857 1.173 0.170 1.00 0.00 C ATOM 397 C PHE A 30 0.914 0.309 1.426 1.00 0.00 C ATOM 398 O PHE A 30 -0.046 0.221 2.193 1.00 0.00 O ATOM 399 CB PHE A 30 1.515 2.528 0.440 1.00 0.00 C ATOM 400 CG PHE A 30 1.978 3.228 -0.806 1.00 0.00 C ATOM 401 CD1 PHE A 30 1.139 3.346 -1.903 1.00 0.00 C ATOM 402 CD2 PHE A 30 3.251 3.769 -0.881 1.00 0.00 C ATOM 403 CE1 PHE A 30 1.563 3.989 -3.050 1.00 0.00 C ATOM 404 CE2 PHE A 30 3.681 4.414 -2.026 1.00 0.00 C ATOM 405 CZ PHE A 30 2.834 4.525 -3.111 1.00 0.00 C ATOM 0 H PHE A 30 -1.107 1.877 0.382 1.00 0.00 H new ATOM 0 HA PHE A 30 1.401 0.663 -0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.807 3.169 0.965 1.00 0.00 H new ATOM 0 HB3 PHE A 30 2.367 2.383 1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.143 2.931 -1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.916 3.686 -0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.900 4.072 -3.899 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.677 4.830 -2.072 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.165 5.030 -4.006 1.00 0.00 H new ATOM 415 N PRO A 31 2.064 -0.347 1.641 1.00 0.00 N ATOM 416 CA PRO A 31 3.212 -0.250 0.734 1.00 0.00 C ATOM 417 C PRO A 31 2.956 -0.940 -0.601 1.00 0.00 C ATOM 418 O PRO A 31 3.150 -0.350 -1.664 1.00 0.00 O ATOM 419 CB PRO A 31 4.329 -0.964 1.500 1.00 0.00 C ATOM 420 CG PRO A 31 3.622 -1.908 2.409 1.00 0.00 C ATOM 421 CD PRO A 31 2.332 -1.232 2.787 1.00 0.00 C ATOM 0 HA PRO A 31 3.444 0.784 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.998 -1.494 0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.939 -0.256 2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.433 -2.860 1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.223 -2.123 3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.528 -1.953 2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.430 -0.669 3.715 1.00 0.00 H new ATOM 429 N CYS A 32 2.518 -2.194 -0.539 1.00 0.00 N ATOM 430 CA CYS A 32 2.235 -2.965 -1.744 1.00 0.00 C ATOM 431 C CYS A 32 0.826 -3.549 -1.696 1.00 0.00 C ATOM 432 O CYS A 32 0.154 -3.494 -0.666 1.00 0.00 O ATOM 433 CB CYS A 32 3.259 -4.089 -1.907 1.00 0.00 C ATOM 434 SG CYS A 32 3.751 -4.880 -0.341 1.00 0.00 S ATOM 0 H CYS A 32 2.352 -2.697 0.333 1.00 0.00 H new ATOM 0 HA CYS A 32 2.303 -2.294 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.846 -4.848 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.148 -3.688 -2.394 1.00 0.00 H new ATOM 0 HG CYS A 32 3.876 -6.161 -0.523 1.00 0.00 H new ATOM 439 N ARG A 33 0.386 -4.109 -2.818 1.00 0.00 N ATOM 440 CA ARG A 33 -0.943 -4.703 -2.906 1.00 0.00 C ATOM 441 C ARG A 33 -0.851 -6.213 -3.106 1.00 0.00 C ATOM 442 O ARG A 33 -1.785 -6.949 -2.787 1.00 0.00 O ATOM 443 CB ARG A 33 -1.732 -4.072 -4.054 1.00 0.00 C ATOM 444 CG ARG A 33 -1.319 -4.578 -5.427 1.00 0.00 C ATOM 445 CD ARG A 33 -0.100 -3.835 -5.950 1.00 0.00 C ATOM 446 NE ARG A 33 -0.082 -3.770 -7.409 1.00 0.00 N ATOM 447 CZ ARG A 33 -0.832 -2.933 -8.117 1.00 0.00 C ATOM 448 NH1 ARG A 33 -1.655 -2.094 -7.502 1.00 0.00 N ATOM 449 NH2 ARG A 33 -0.760 -2.934 -9.441 1.00 0.00 N ATOM 0 H ARG A 33 0.930 -4.164 -3.679 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.463 -4.509 -1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.793 -4.271 -3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.603 -2.990 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.101 -5.645 -5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.147 -4.457 -6.125 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.089 -2.824 -5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.805 -4.330 -5.598 1.00 0.00 H new ATOM 0 HE ARG A 33 0.541 -4.402 -7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.713 -2.091 -6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.230 -1.452 -8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.128 -3.578 -9.917 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.336 -2.291 -9.984 1.00 0.00 H new ATOM 463 N VAL A 34 0.279 -6.667 -3.636 1.00 0.00 N ATOM 464 CA VAL A 34 0.493 -8.089 -3.877 1.00 0.00 C ATOM 465 C VAL A 34 0.613 -8.857 -2.567 1.00 0.00 C ATOM 466 O VAL A 34 0.088 -9.963 -2.433 1.00 0.00 O ATOM 467 CB VAL A 34 1.761 -8.330 -4.719 1.00 0.00 C ATOM 468 CG1 VAL A 34 1.582 -7.777 -6.124 1.00 0.00 C ATOM 469 CG2 VAL A 34 2.975 -7.710 -4.043 1.00 0.00 C ATOM 0 H VAL A 34 1.061 -6.071 -3.907 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.375 -8.451 -4.428 1.00 0.00 H new ATOM 0 HB VAL A 34 1.926 -9.405 -4.796 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.487 -7.956 -6.704 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.739 -8.272 -6.605 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.391 -6.705 -6.072 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.861 -7.890 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.822 -6.636 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.113 -8.159 -3.059 1.00 0.00 H new ATOM 479 N CYS A 35 1.306 -8.264 -1.600 1.00 0.00 N ATOM 480 CA CYS A 35 1.495 -8.892 -0.298 1.00 0.00 C ATOM 481 C CYS A 35 0.153 -9.152 0.380 1.00 0.00 C ATOM 482 O CYS A 35 -0.815 -8.423 0.168 1.00 0.00 O ATOM 483 CB CYS A 35 2.367 -8.009 0.596 1.00 0.00 C ATOM 484 SG CYS A 35 4.155 -8.314 0.425 1.00 0.00 S ATOM 0 H CYS A 35 1.746 -7.349 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 35 1.996 -9.848 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.164 -6.963 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.080 -8.167 1.636 1.00 0.00 H new ATOM 0 HG CYS A 35 4.809 -7.518 1.219 1.00 0.00 H new ATOM 489 N THR A 36 0.103 -10.200 1.197 1.00 0.00 N ATOM 490 CA THR A 36 -1.119 -10.559 1.906 1.00 0.00 C ATOM 491 C THR A 36 -1.290 -9.719 3.166 1.00 0.00 C ATOM 492 O THR A 36 -1.754 -10.212 4.195 1.00 0.00 O ATOM 493 CB THR A 36 -1.128 -12.050 2.292 1.00 0.00 C ATOM 494 OG1 THR A 36 0.030 -12.360 3.076 1.00 0.00 O ATOM 495 CG2 THR A 36 -1.156 -12.930 1.052 1.00 0.00 C ATOM 0 H THR A 36 0.895 -10.815 1.384 1.00 0.00 H new ATOM 0 HA THR A 36 -1.948 -10.363 1.226 1.00 0.00 H new ATOM 0 HB THR A 36 -2.026 -12.245 2.877 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.016 -13.309 3.319 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.162 -13.978 1.350 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.053 -12.713 0.472 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.273 -12.731 0.444 1.00 0.00 H new ATOM 503 N ARG A 37 -0.916 -8.447 3.079 1.00 0.00 N ATOM 504 CA ARG A 37 -1.027 -7.537 4.214 1.00 0.00 C ATOM 505 C ARG A 37 -0.678 -6.111 3.803 1.00 0.00 C ATOM 506 O ARG A 37 0.473 -5.807 3.489 1.00 0.00 O ATOM 507 CB ARG A 37 -0.109 -7.991 5.350 1.00 0.00 C ATOM 508 CG ARG A 37 -0.407 -7.316 6.679 1.00 0.00 C ATOM 509 CD ARG A 37 0.388 -7.944 7.814 1.00 0.00 C ATOM 510 NE ARG A 37 0.034 -9.347 8.018 1.00 0.00 N ATOM 511 CZ ARG A 37 0.306 -10.018 9.130 1.00 0.00 C ATOM 512 NH1 ARG A 37 0.932 -9.420 10.135 1.00 0.00 N ATOM 513 NH2 ARG A 37 -0.048 -11.292 9.242 1.00 0.00 N ATOM 0 H ARG A 37 -0.533 -8.022 2.234 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.060 -7.554 4.562 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.201 -9.070 5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.926 -7.789 5.073 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.169 -6.255 6.611 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -1.473 -7.390 6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.453 -7.867 7.597 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.209 -7.387 8.734 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.448 -9.837 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.206 -8.441 10.055 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.139 -9.939 10.988 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.530 -11.757 8.473 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.162 -11.806 10.097 1.00 0.00 H new ATOM 527 N VAL A 38 -1.680 -5.237 3.806 1.00 0.00 N ATOM 528 CA VAL A 38 -1.480 -3.841 3.436 1.00 0.00 C ATOM 529 C VAL A 38 -1.528 -2.935 4.660 1.00 0.00 C ATOM 530 O VAL A 38 -2.331 -3.144 5.569 1.00 0.00 O ATOM 531 CB VAL A 38 -2.540 -3.372 2.421 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.432 -4.170 1.130 1.00 0.00 C ATOM 533 CG2 VAL A 38 -3.934 -3.491 3.015 1.00 0.00 C ATOM 0 H VAL A 38 -2.639 -5.472 4.061 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.494 -3.774 2.977 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.357 -2.323 2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.188 -3.825 0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.441 -4.030 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.589 -5.228 1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.670 -3.156 2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.130 -4.531 3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.002 -2.872 3.910 1.00 0.00 H new ATOM 543 N PHE A 39 -0.664 -1.925 4.676 1.00 0.00 N ATOM 544 CA PHE A 39 -0.607 -0.986 5.790 1.00 0.00 C ATOM 545 C PHE A 39 -0.131 0.386 5.320 1.00 0.00 C ATOM 546 O PHE A 39 1.016 0.548 4.902 1.00 0.00 O ATOM 547 CB PHE A 39 0.323 -1.513 6.884 1.00 0.00 C ATOM 548 CG PHE A 39 1.444 -2.364 6.359 1.00 0.00 C ATOM 549 CD1 PHE A 39 1.220 -3.683 5.998 1.00 0.00 C ATOM 550 CD2 PHE A 39 2.722 -1.846 6.227 1.00 0.00 C ATOM 551 CE1 PHE A 39 2.248 -4.469 5.514 1.00 0.00 C ATOM 552 CE2 PHE A 39 3.754 -2.627 5.743 1.00 0.00 C ATOM 553 CZ PHE A 39 3.517 -3.941 5.388 1.00 0.00 C ATOM 0 H PHE A 39 0.006 -1.736 3.930 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.613 -0.884 6.197 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.744 -0.669 7.430 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.261 -2.095 7.597 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.229 -4.102 6.096 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.914 -0.820 6.505 1.00 0.00 H new ATOM 0 HE1 PHE A 39 2.059 -5.495 5.235 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.745 -2.211 5.642 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.323 -4.554 5.013 1.00 0.00 H new ATOM 563 N HIS A 40 -1.020 1.371 5.391 1.00 0.00 N ATOM 564 CA HIS A 40 -0.693 2.730 4.974 1.00 0.00 C ATOM 565 C HIS A 40 0.629 3.182 5.588 1.00 0.00 C ATOM 566 O HIS A 40 0.984 2.773 6.693 1.00 0.00 O ATOM 567 CB HIS A 40 -1.811 3.693 5.375 1.00 0.00 C ATOM 568 CG HIS A 40 -3.166 3.267 4.902 1.00 0.00 C ATOM 569 ND1 HIS A 40 -4.329 3.906 5.277 1.00 0.00 N ATOM 570 CD2 HIS A 40 -3.540 2.261 4.078 1.00 0.00 C ATOM 571 CE1 HIS A 40 -5.360 3.310 4.706 1.00 0.00 C ATOM 572 NE2 HIS A 40 -4.909 2.309 3.972 1.00 0.00 N ATOM 0 H HIS A 40 -1.973 1.254 5.734 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.591 2.737 3.889 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.827 3.786 6.461 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.589 4.682 4.973 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.884 1.552 3.594 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.396 3.593 4.820 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.483 1.675 3.417 1.00 0.00 H new ATOM 580 N ASP A 41 1.353 4.028 4.863 1.00 0.00 N ATOM 581 CA ASP A 41 2.636 4.537 5.336 1.00 0.00 C ATOM 582 C ASP A 41 2.434 5.638 6.372 1.00 0.00 C ATOM 583 O ASP A 41 3.201 5.752 7.327 1.00 0.00 O ATOM 584 CB ASP A 41 3.461 5.067 4.163 1.00 0.00 C ATOM 585 CG ASP A 41 4.587 5.977 4.613 1.00 0.00 C ATOM 586 OD1 ASP A 41 5.032 5.842 5.772 1.00 0.00 O ATOM 587 OD2 ASP A 41 5.024 6.825 3.805 1.00 0.00 O ATOM 0 H ASP A 41 1.074 4.376 3.946 1.00 0.00 H new ATOM 0 HA ASP A 41 3.175 3.715 5.807 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.877 4.227 3.606 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.809 5.611 3.480 1.00 0.00 H new ATOM 592 N GLY A 42 1.398 6.447 6.175 1.00 0.00 N ATOM 593 CA GLY A 42 1.116 7.529 7.100 1.00 0.00 C ATOM 594 C GLY A 42 0.526 7.037 8.406 1.00 0.00 C ATOM 595 O GLY A 42 0.409 7.795 9.370 1.00 0.00 O ATOM 0 H GLY A 42 0.749 6.373 5.392 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.036 8.077 7.304 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.424 8.230 6.634 1.00 0.00 H new ATOM 599 N CYS A 43 0.153 5.762 8.442 1.00 0.00 N ATOM 600 CA CYS A 43 -0.430 5.168 9.639 1.00 0.00 C ATOM 601 C CYS A 43 0.659 4.682 10.591 1.00 0.00 C ATOM 602 O CYS A 43 0.634 4.982 11.785 1.00 0.00 O ATOM 603 CB CYS A 43 -1.348 4.004 9.262 1.00 0.00 C ATOM 604 SG CYS A 43 -3.086 4.484 9.002 1.00 0.00 S ATOM 0 H CYS A 43 0.244 5.120 7.655 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.016 5.935 10.145 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.971 3.537 8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.304 3.251 10.048 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.459 4.134 7.807 1.00 0.00 H new ATOM 609 N LEU A 44 1.615 3.931 10.054 1.00 0.00 N ATOM 610 CA LEU A 44 2.715 3.404 10.854 1.00 0.00 C ATOM 611 C LEU A 44 3.435 4.525 11.595 1.00 0.00 C ATOM 612 O LEU A 44 3.839 4.363 12.747 1.00 0.00 O ATOM 613 CB LEU A 44 3.702 2.648 9.964 1.00 0.00 C ATOM 614 CG LEU A 44 3.135 1.453 9.197 1.00 0.00 C ATOM 615 CD1 LEU A 44 4.091 1.025 8.094 1.00 0.00 C ATOM 616 CD2 LEU A 44 2.859 0.294 10.144 1.00 0.00 C ATOM 0 H LEU A 44 1.650 3.673 9.068 1.00 0.00 H new ATOM 0 HA LEU A 44 2.299 2.716 11.590 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.122 3.350 9.244 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.526 2.297 10.586 1.00 0.00 H new ATOM 0 HG LEU A 44 2.193 1.754 8.738 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.671 0.173 7.559 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.240 1.852 7.400 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.048 0.742 8.532 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.456 -0.548 9.581 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.786 -0.006 10.631 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.137 0.605 10.899 1.00 0.00 H new ATOM 628 N ARG A 45 3.592 5.664 10.928 1.00 0.00 N ATOM 629 CA ARG A 45 4.263 6.813 11.524 1.00 0.00 C ATOM 630 C ARG A 45 3.424 7.409 12.650 1.00 0.00 C ATOM 631 O ARG A 45 3.957 7.854 13.666 1.00 0.00 O ATOM 632 CB ARG A 45 4.538 7.878 10.460 1.00 0.00 C ATOM 633 CG ARG A 45 3.294 8.628 10.014 1.00 0.00 C ATOM 634 CD ARG A 45 3.647 9.826 9.147 1.00 0.00 C ATOM 635 NE ARG A 45 3.893 9.444 7.758 1.00 0.00 N ATOM 636 CZ ARG A 45 3.921 10.311 6.752 1.00 0.00 C ATOM 637 NH1 ARG A 45 3.719 11.602 6.979 1.00 0.00 N ATOM 638 NH2 ARG A 45 4.151 9.886 5.516 1.00 0.00 N ATOM 0 H ARG A 45 3.263 5.816 9.974 1.00 0.00 H new ATOM 0 HA ARG A 45 5.211 6.472 11.941 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.262 8.593 10.852 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.996 7.403 9.593 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.642 7.955 9.458 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.736 8.962 10.889 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.835 10.552 9.185 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.533 10.317 9.550 1.00 0.00 H new ATOM 0 HE ARG A 45 4.052 8.458 7.550 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.542 11.931 7.928 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.741 12.266 6.205 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.306 8.894 5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.172 10.552 4.744 1.00 0.00 H new ATOM 652 N ARG A 46 2.109 7.414 12.462 1.00 0.00 N ATOM 653 CA ARG A 46 1.195 7.957 13.462 1.00 0.00 C ATOM 654 C ARG A 46 0.994 6.969 14.608 1.00 0.00 C ATOM 655 O ARG A 46 1.431 7.210 15.732 1.00 0.00 O ATOM 656 CB ARG A 46 -0.153 8.294 12.822 1.00 0.00 C ATOM 657 CG ARG A 46 -0.942 9.345 13.585 1.00 0.00 C ATOM 658 CD ARG A 46 -1.737 8.726 14.724 1.00 0.00 C ATOM 659 NE ARG A 46 -2.403 9.739 15.540 1.00 0.00 N ATOM 660 CZ ARG A 46 -2.819 9.524 16.782 1.00 0.00 C ATOM 661 NH1 ARG A 46 -2.637 8.340 17.350 1.00 0.00 N ATOM 662 NH2 ARG A 46 -3.416 10.495 17.461 1.00 0.00 N ATOM 0 H ARG A 46 1.651 7.048 11.627 1.00 0.00 H new ATOM 0 HA ARG A 46 1.636 8.869 13.865 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.015 8.646 11.804 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.750 7.385 12.751 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.260 10.097 13.982 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.620 9.859 12.903 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.481 8.042 14.317 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.070 8.135 15.352 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.557 10.662 15.133 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.176 7.591 16.832 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.958 8.178 18.305 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.556 11.408 17.029 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.735 10.328 18.415 1.00 0.00 H new ATOM 676 N MET A 47 0.328 5.857 14.313 1.00 0.00 N ATOM 677 CA MET A 47 0.070 4.832 15.318 1.00 0.00 C ATOM 678 C MET A 47 1.243 4.712 16.287 1.00 0.00 C ATOM 679 O MET A 47 1.076 4.848 17.498 1.00 0.00 O ATOM 680 CB MET A 47 -0.191 3.483 14.647 1.00 0.00 C ATOM 681 CG MET A 47 -1.234 2.640 15.363 1.00 0.00 C ATOM 682 SD MET A 47 -0.533 1.668 16.711 1.00 0.00 S ATOM 683 CE MET A 47 -0.065 0.173 15.843 1.00 0.00 C ATOM 0 H MET A 47 -0.042 5.643 13.387 1.00 0.00 H new ATOM 0 HA MET A 47 -0.815 5.127 15.881 1.00 0.00 H new ATOM 0 HB2 MET A 47 -0.516 3.654 13.621 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.744 2.924 14.597 1.00 0.00 H new ATOM 0 HG2 MET A 47 -2.014 3.291 15.757 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.709 1.971 14.646 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.929 -0.139 16.165 1.00 0.00 H new ATOM 0 HE2 MET A 47 -0.783 -0.617 16.065 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.056 0.363 14.770 1.00 0.00 H new ATOM 693 N GLY A 48 2.429 4.458 15.744 1.00 0.00 N ATOM 694 CA GLY A 48 3.612 4.323 16.575 1.00 0.00 C ATOM 695 C GLY A 48 4.507 3.185 16.129 1.00 0.00 C ATOM 696 O GLY A 48 4.758 2.249 16.889 1.00 0.00 O ATOM 0 H GLY A 48 2.592 4.343 14.744 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.176 5.255 16.552 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.309 4.159 17.609 1.00 0.00 H new ATOM 700 N TYR A 49 4.989 3.262 14.893 1.00 0.00 N ATOM 701 CA TYR A 49 5.858 2.227 14.346 1.00 0.00 C ATOM 702 C TYR A 49 7.183 2.821 13.877 1.00 0.00 C ATOM 703 O TYR A 49 8.229 2.592 14.486 1.00 0.00 O ATOM 704 CB TYR A 49 5.167 1.513 13.184 1.00 0.00 C ATOM 705 CG TYR A 49 4.371 0.300 13.606 1.00 0.00 C ATOM 706 CD1 TYR A 49 5.007 -0.854 14.048 1.00 0.00 C ATOM 707 CD2 TYR A 49 2.982 0.305 13.564 1.00 0.00 C ATOM 708 CE1 TYR A 49 4.283 -1.966 14.435 1.00 0.00 C ATOM 709 CE2 TYR A 49 2.250 -0.800 13.950 1.00 0.00 C ATOM 710 CZ TYR A 49 2.906 -1.934 14.385 1.00 0.00 C ATOM 711 OH TYR A 49 2.181 -3.038 14.769 1.00 0.00 O ATOM 0 H TYR A 49 4.792 4.030 14.251 1.00 0.00 H new ATOM 0 HA TYR A 49 6.063 1.505 15.136 1.00 0.00 H new ATOM 0 HB2 TYR A 49 4.503 2.215 12.680 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.920 1.208 12.457 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.086 -0.882 14.090 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.465 1.190 13.223 1.00 0.00 H new ATOM 0 HE1 TYR A 49 4.793 -2.855 14.775 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.171 -0.777 13.912 1.00 0.00 H new ATOM 0 HH TYR A 49 1.224 -2.850 14.675 1.00 0.00 H new ATOM 721 N ILE A 50 7.130 3.585 12.792 1.00 0.00 N ATOM 722 CA ILE A 50 8.324 4.214 12.240 1.00 0.00 C ATOM 723 C ILE A 50 8.879 5.268 13.192 1.00 0.00 C ATOM 724 O ILE A 50 10.038 5.199 13.603 1.00 0.00 O ATOM 725 CB ILE A 50 8.038 4.870 10.877 1.00 0.00 C ATOM 726 CG1 ILE A 50 7.263 3.906 9.976 1.00 0.00 C ATOM 727 CG2 ILE A 50 9.337 5.297 10.211 1.00 0.00 C ATOM 728 CD1 ILE A 50 7.318 4.273 8.510 1.00 0.00 C ATOM 0 H ILE A 50 6.272 3.784 12.277 1.00 0.00 H new ATOM 0 HA ILE A 50 9.062 3.424 12.105 1.00 0.00 H new ATOM 0 HB ILE A 50 7.427 5.758 11.039 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.662 2.900 10.106 1.00 0.00 H new ATOM 0 HG13 ILE A 50 6.222 3.879 10.297 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.118 5.759 9.248 1.00 0.00 H new ATOM 0 HG22 ILE A 50 9.854 6.014 10.848 1.00 0.00 H new ATOM 0 HG23 ILE A 50 9.972 4.424 10.058 1.00 0.00 H new ATOM 0 HD11 ILE A 50 6.747 3.547 7.931 1.00 0.00 H new ATOM 0 HD12 ILE A 50 6.892 5.266 8.367 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.355 4.271 8.173 1.00 0.00 H new