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 10:sc= 0.771 USER MOD Set 1.2: A 21 CYS SG : rot 69:sc= -0.615 USER MOD Set 1.3: A 40 HIS :FLIP no HD1:sc= -3.5! C(o=-6.3!,f=-5.3!) USER MOD Set 1.4: A 43 CYS SG : rot -99:sc= -1.97 USER MOD Set 2.1: A 32 CYS SG : rot 172:sc= -1.21 USER MOD Set 2.2: A 35 CYS SG : rot 100:sc= -0.0756 USER MOD Single : A 17 MET CE :methyl 163:sc= -1.88 (180deg=-3.09!) USER MOD Single : A 25 THR OG1 : rot -33:sc= 0.361 USER MOD Single : A 28 SER OG : rot 160:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 191 N GLU A 16 -7.615 -6.926 1.472 1.00 0.00 N ATOM 192 CA GLU A 16 -6.688 -5.835 1.750 1.00 0.00 C ATOM 193 C GLU A 16 -7.307 -4.827 2.713 1.00 0.00 C ATOM 194 O GLU A 16 -8.209 -4.075 2.346 1.00 0.00 O ATOM 195 CB GLU A 16 -6.286 -5.135 0.449 1.00 0.00 C ATOM 196 CG GLU A 16 -5.673 -6.068 -0.581 1.00 0.00 C ATOM 197 CD GLU A 16 -6.711 -6.695 -1.491 1.00 0.00 C ATOM 198 OE1 GLU A 16 -7.386 -5.945 -2.226 1.00 0.00 O ATOM 199 OE2 GLU A 16 -6.847 -7.936 -1.469 1.00 0.00 O ATOM 0 HA GLU A 16 -5.798 -6.258 2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.165 -4.658 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.574 -4.342 0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.953 -5.515 -1.184 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.121 -6.856 -0.069 1.00 0.00 H new ATOM 206 N MET A 17 -6.816 -4.819 3.949 1.00 0.00 N ATOM 207 CA MET A 17 -7.320 -3.903 4.965 1.00 0.00 C ATOM 208 C MET A 17 -6.193 -3.432 5.879 1.00 0.00 C ATOM 209 O MET A 17 -5.494 -4.243 6.488 1.00 0.00 O ATOM 210 CB MET A 17 -8.415 -4.579 5.792 1.00 0.00 C ATOM 211 CG MET A 17 -9.643 -4.958 4.981 1.00 0.00 C ATOM 212 SD MET A 17 -10.877 -3.644 4.932 1.00 0.00 S ATOM 213 CE MET A 17 -10.800 -3.172 3.207 1.00 0.00 C ATOM 0 H MET A 17 -6.070 -5.436 4.270 1.00 0.00 H new ATOM 0 HA MET A 17 -7.741 -3.034 4.460 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.006 -5.476 6.257 1.00 0.00 H new ATOM 0 HB3 MET A 17 -8.715 -3.910 6.599 1.00 0.00 H new ATOM 0 HG2 MET A 17 -9.340 -5.204 3.963 1.00 0.00 H new ATOM 0 HG3 MET A 17 -10.091 -5.856 5.406 1.00 0.00 H new ATOM 0 HE1 MET A 17 -11.690 -2.599 2.947 1.00 0.00 H new ATOM 0 HE2 MET A 17 -9.913 -2.562 3.036 1.00 0.00 H new ATOM 0 HE3 MET A 17 -10.750 -4.067 2.587 1.00 0.00 H new ATOM 223 N CYS A 18 -6.022 -2.118 5.971 1.00 0.00 N ATOM 224 CA CYS A 18 -4.981 -1.538 6.810 1.00 0.00 C ATOM 225 C CYS A 18 -5.146 -1.975 8.262 1.00 0.00 C ATOM 226 O CYS A 18 -6.265 -2.152 8.744 1.00 0.00 O ATOM 227 CB CYS A 18 -5.012 -0.012 6.718 1.00 0.00 C ATOM 228 SG CYS A 18 -3.629 0.814 7.569 1.00 0.00 S ATOM 0 H CYS A 18 -6.592 -1.434 5.474 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.017 -1.897 6.448 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.003 0.278 5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.951 0.348 7.140 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.748 -0.073 7.927 1.00 0.00 H new ATOM 233 N ASP A 19 -4.026 -2.145 8.955 1.00 0.00 N ATOM 234 CA ASP A 19 -4.046 -2.559 10.353 1.00 0.00 C ATOM 235 C ASP A 19 -4.392 -1.385 11.263 1.00 0.00 C ATOM 236 O ASP A 19 -4.476 -1.534 12.482 1.00 0.00 O ATOM 237 CB ASP A 19 -2.692 -3.149 10.752 1.00 0.00 C ATOM 238 CG ASP A 19 -2.811 -4.173 11.863 1.00 0.00 C ATOM 239 OD1 ASP A 19 -3.688 -5.057 11.762 1.00 0.00 O ATOM 240 OD2 ASP A 19 -2.028 -4.092 12.833 1.00 0.00 O ATOM 0 H ASP A 19 -3.092 -2.002 8.571 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.815 -3.323 10.469 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.231 -3.614 9.881 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.029 -2.345 11.072 1.00 0.00 H new ATOM 245 N VAL A 20 -4.590 -0.216 10.662 1.00 0.00 N ATOM 246 CA VAL A 20 -4.927 0.985 11.418 1.00 0.00 C ATOM 247 C VAL A 20 -6.195 1.637 10.877 1.00 0.00 C ATOM 248 O VAL A 20 -6.901 2.340 11.600 1.00 0.00 O ATOM 249 CB VAL A 20 -3.779 2.012 11.380 1.00 0.00 C ATOM 250 CG1 VAL A 20 -4.067 3.170 12.323 1.00 0.00 C ATOM 251 CG2 VAL A 20 -2.456 1.346 11.729 1.00 0.00 C ATOM 0 H VAL A 20 -4.523 -0.075 9.654 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.093 0.674 12.449 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.704 2.409 10.368 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.245 3.885 12.283 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.992 3.663 12.023 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.171 2.793 13.341 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.656 2.086 11.697 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.516 0.920 12.730 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.246 0.554 11.010 1.00 0.00 H new ATOM 261 N CYS A 21 -6.479 1.398 9.601 1.00 0.00 N ATOM 262 CA CYS A 21 -7.662 1.961 8.963 1.00 0.00 C ATOM 263 C CYS A 21 -8.617 0.857 8.519 1.00 0.00 C ATOM 264 O CYS A 21 -9.808 1.095 8.326 1.00 0.00 O ATOM 265 CB CYS A 21 -7.260 2.817 7.760 1.00 0.00 C ATOM 266 SG CYS A 21 -5.942 4.024 8.114 1.00 0.00 S ATOM 0 H CYS A 21 -5.905 0.818 8.989 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.174 2.589 9.692 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.930 2.161 6.955 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.139 3.350 7.397 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.825 3.395 8.332 1.00 0.00 H new ATOM 271 N GLU A 22 -8.084 -0.350 8.358 1.00 0.00 N ATOM 272 CA GLU A 22 -8.889 -1.490 7.936 1.00 0.00 C ATOM 273 C GLU A 22 -9.827 -1.102 6.796 1.00 0.00 C ATOM 274 O GLU A 22 -10.994 -1.492 6.776 1.00 0.00 O ATOM 275 CB GLU A 22 -9.700 -2.035 9.114 1.00 0.00 C ATOM 276 CG GLU A 22 -10.709 -1.044 9.668 1.00 0.00 C ATOM 277 CD GLU A 22 -11.735 -1.699 10.573 1.00 0.00 C ATOM 278 OE1 GLU A 22 -11.387 -2.019 11.729 1.00 0.00 O ATOM 279 OE2 GLU A 22 -12.884 -1.895 10.125 1.00 0.00 O ATOM 0 H GLU A 22 -7.099 -0.563 8.513 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.213 -2.267 7.579 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.225 -2.936 8.797 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.016 -2.328 9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.183 -0.268 10.224 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.221 -0.552 8.841 1.00 0.00 H new ATOM 286 N VAL A 23 -9.307 -0.330 5.847 1.00 0.00 N ATOM 287 CA VAL A 23 -10.096 0.112 4.703 1.00 0.00 C ATOM 288 C VAL A 23 -9.251 0.149 3.434 1.00 0.00 C ATOM 289 O VAL A 23 -8.050 0.414 3.484 1.00 0.00 O ATOM 290 CB VAL A 23 -10.701 1.507 4.944 1.00 0.00 C ATOM 291 CG1 VAL A 23 -11.884 1.419 5.895 1.00 0.00 C ATOM 292 CG2 VAL A 23 -9.644 2.461 5.482 1.00 0.00 C ATOM 0 H VAL A 23 -8.343 0.002 5.848 1.00 0.00 H new ATOM 0 HA VAL A 23 -10.903 -0.609 4.578 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.059 1.898 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.298 2.415 6.053 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -12.649 0.772 5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.554 1.007 6.849 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.089 3.442 5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.253 2.077 6.424 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.831 2.548 4.761 1.00 0.00 H new ATOM 302 N TRP A 24 -9.886 -0.120 2.300 1.00 0.00 N ATOM 303 CA TRP A 24 -9.193 -0.117 1.016 1.00 0.00 C ATOM 304 C TRP A 24 -9.752 0.964 0.098 1.00 0.00 C ATOM 305 O TRP A 24 -10.622 1.741 0.494 1.00 0.00 O ATOM 306 CB TRP A 24 -9.314 -1.486 0.346 1.00 0.00 C ATOM 307 CG TRP A 24 -10.540 -1.625 -0.505 1.00 0.00 C ATOM 308 CD1 TRP A 24 -11.805 -1.914 -0.079 1.00 0.00 C ATOM 309 CD2 TRP A 24 -10.617 -1.483 -1.927 1.00 0.00 C ATOM 310 NE1 TRP A 24 -12.663 -1.959 -1.151 1.00 0.00 N ATOM 311 CE2 TRP A 24 -11.959 -1.697 -2.296 1.00 0.00 C ATOM 312 CE3 TRP A 24 -9.683 -1.193 -2.926 1.00 0.00 C ATOM 313 CZ2 TRP A 24 -12.387 -1.631 -3.619 1.00 0.00 C ATOM 314 CZ3 TRP A 24 -10.108 -1.129 -4.239 1.00 0.00 C ATOM 315 CH2 TRP A 24 -11.451 -1.346 -4.576 1.00 0.00 C ATOM 0 H TRP A 24 -10.880 -0.343 2.242 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.140 0.098 1.199 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.432 -1.660 -0.270 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.324 -2.259 1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -12.089 -2.082 0.949 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.663 -2.156 -1.102 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -8.646 -1.022 -2.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.421 -1.799 -3.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -9.394 -0.908 -5.018 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -11.753 -1.287 -5.611 1.00 0.00 H new ATOM 326 N THR A 25 -9.246 1.010 -1.130 1.00 0.00 N ATOM 327 CA THR A 25 -9.695 1.997 -2.105 1.00 0.00 C ATOM 328 C THR A 25 -9.367 1.554 -3.526 1.00 0.00 C ATOM 329 O THR A 25 -8.370 0.872 -3.760 1.00 0.00 O ATOM 330 CB THR A 25 -9.052 3.373 -1.847 1.00 0.00 C ATOM 331 OG1 THR A 25 -9.070 3.667 -0.446 1.00 0.00 O ATOM 332 CG2 THR A 25 -9.789 4.464 -2.608 1.00 0.00 C ATOM 0 H THR A 25 -8.525 0.375 -1.473 1.00 0.00 H new ATOM 0 HA THR A 25 -10.776 2.082 -1.994 1.00 0.00 H new ATOM 0 HB THR A 25 -8.020 3.340 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.872 3.276 -0.040 1.00 0.00 H new ATOM 0 HG21 THR A 25 -9.318 5.427 -2.411 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.749 4.253 -3.677 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.829 4.496 -2.283 1.00 0.00 H new ATOM 340 N ALA A 26 -10.213 1.948 -4.474 1.00 0.00 N ATOM 341 CA ALA A 26 -10.011 1.593 -5.873 1.00 0.00 C ATOM 342 C ALA A 26 -8.539 1.691 -6.257 1.00 0.00 C ATOM 343 O ALA A 26 -7.954 0.731 -6.757 1.00 0.00 O ATOM 344 CB ALA A 26 -10.853 2.488 -6.770 1.00 0.00 C ATOM 0 H ALA A 26 -11.044 2.513 -4.298 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.327 0.559 -6.010 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.693 2.212 -7.812 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.907 2.366 -6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.563 3.528 -6.621 1.00 0.00 H new ATOM 350 N GLU A 27 -7.946 2.858 -6.021 1.00 0.00 N ATOM 351 CA GLU A 27 -6.542 3.079 -6.345 1.00 0.00 C ATOM 352 C GLU A 27 -5.651 2.072 -5.621 1.00 0.00 C ATOM 353 O GLU A 27 -6.129 1.265 -4.826 1.00 0.00 O ATOM 354 CB GLU A 27 -6.128 4.504 -5.969 1.00 0.00 C ATOM 355 CG GLU A 27 -6.189 4.783 -4.477 1.00 0.00 C ATOM 356 CD GLU A 27 -5.842 6.219 -4.137 1.00 0.00 C ATOM 357 OE1 GLU A 27 -6.725 7.092 -4.275 1.00 0.00 O ATOM 358 OE2 GLU A 27 -4.687 6.471 -3.733 1.00 0.00 O ATOM 0 H GLU A 27 -8.416 3.663 -5.607 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.417 2.942 -7.419 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.112 4.683 -6.322 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.775 5.210 -6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.191 4.559 -4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.502 4.115 -3.958 1.00 0.00 H new ATOM 365 N SER A 28 -4.354 2.128 -5.906 1.00 0.00 N ATOM 366 CA SER A 28 -3.396 1.218 -5.288 1.00 0.00 C ATOM 367 C SER A 28 -3.258 1.508 -3.796 1.00 0.00 C ATOM 368 O SER A 28 -3.364 2.655 -3.362 1.00 0.00 O ATOM 369 CB SER A 28 -2.033 1.337 -5.971 1.00 0.00 C ATOM 370 OG SER A 28 -1.976 0.537 -7.139 1.00 0.00 O ATOM 0 H SER A 28 -3.942 2.793 -6.560 1.00 0.00 H new ATOM 0 HA SER A 28 -3.767 0.200 -5.410 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.842 2.378 -6.230 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.248 1.032 -5.279 1.00 0.00 H new ATOM 0 HG SER A 28 -1.255 0.858 -7.720 1.00 0.00 H new ATOM 376 N LEU A 29 -3.020 0.459 -3.017 1.00 0.00 N ATOM 377 CA LEU A 29 -2.866 0.598 -1.573 1.00 0.00 C ATOM 378 C LEU A 29 -1.405 0.441 -1.163 1.00 0.00 C ATOM 379 O LEU A 29 -0.651 -0.305 -1.788 1.00 0.00 O ATOM 380 CB LEU A 29 -3.726 -0.436 -0.845 1.00 0.00 C ATOM 381 CG LEU A 29 -4.298 -0.004 0.505 1.00 0.00 C ATOM 382 CD1 LEU A 29 -5.545 -0.809 0.838 1.00 0.00 C ATOM 383 CD2 LEU A 29 -3.253 -0.159 1.600 1.00 0.00 C ATOM 0 H LEU A 29 -2.929 -0.497 -3.361 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.197 1.598 -1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.555 -0.712 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.127 -1.334 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.576 1.048 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.939 -0.488 1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.298 -0.648 0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.293 -1.868 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.677 0.153 2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.945 -1.203 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.387 0.461 1.367 1.00 0.00 H new ATOM 395 N PHE A 30 -1.013 1.146 -0.107 1.00 0.00 N ATOM 396 CA PHE A 30 0.358 1.084 0.388 1.00 0.00 C ATOM 397 C PHE A 30 0.510 -0.021 1.429 1.00 0.00 C ATOM 398 O PHE A 30 -0.446 -0.418 2.094 1.00 0.00 O ATOM 399 CB PHE A 30 0.766 2.429 0.992 1.00 0.00 C ATOM 400 CG PHE A 30 1.353 3.383 -0.009 1.00 0.00 C ATOM 401 CD1 PHE A 30 0.732 3.594 -1.230 1.00 0.00 C ATOM 402 CD2 PHE A 30 2.523 4.069 0.271 1.00 0.00 C ATOM 403 CE1 PHE A 30 1.270 4.471 -2.153 1.00 0.00 C ATOM 404 CE2 PHE A 30 3.066 4.947 -0.648 1.00 0.00 C ATOM 405 CZ PHE A 30 2.438 5.149 -1.862 1.00 0.00 C ATOM 0 H PHE A 30 -1.625 1.767 0.423 1.00 0.00 H new ATOM 0 HA PHE A 30 1.012 0.859 -0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.107 2.891 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.492 2.256 1.786 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.182 3.068 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.017 3.916 1.219 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.777 4.626 -3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.980 5.474 -0.417 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.859 5.835 -2.582 1.00 0.00 H new ATOM 415 N PRO A 31 1.742 -0.530 1.573 1.00 0.00 N ATOM 416 CA PRO A 31 2.889 -0.066 0.787 1.00 0.00 C ATOM 417 C PRO A 31 2.787 -0.471 -0.680 1.00 0.00 C ATOM 418 O PRO A 31 2.924 0.364 -1.576 1.00 0.00 O ATOM 419 CB PRO A 31 4.080 -0.760 1.451 1.00 0.00 C ATOM 420 CG PRO A 31 3.503 -1.977 2.088 1.00 0.00 C ATOM 421 CD PRO A 31 2.112 -1.600 2.515 1.00 0.00 C ATOM 0 HA PRO A 31 2.963 1.021 0.778 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.844 -1.021 0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.554 -0.113 2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.484 -2.812 1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.102 -2.292 2.943 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.429 -2.447 2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.090 -1.251 3.548 1.00 0.00 H new ATOM 429 N CYS A 32 2.546 -1.755 -0.920 1.00 0.00 N ATOM 430 CA CYS A 32 2.426 -2.271 -2.277 1.00 0.00 C ATOM 431 C CYS A 32 1.072 -2.943 -2.487 1.00 0.00 C ATOM 432 O CYS A 32 0.198 -2.883 -1.622 1.00 0.00 O ATOM 433 CB CYS A 32 3.552 -3.265 -2.569 1.00 0.00 C ATOM 434 SG CYS A 32 3.465 -4.797 -1.586 1.00 0.00 S ATOM 0 H CYS A 32 2.430 -2.458 -0.190 1.00 0.00 H new ATOM 0 HA CYS A 32 2.505 -1.430 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.529 -3.523 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.509 -2.779 -2.381 1.00 0.00 H new ATOM 0 HG CYS A 32 4.352 -5.642 -2.021 1.00 0.00 H new ATOM 439 N ARG A 33 0.907 -3.581 -3.640 1.00 0.00 N ATOM 440 CA ARG A 33 -0.340 -4.265 -3.964 1.00 0.00 C ATOM 441 C ARG A 33 -0.155 -5.778 -3.932 1.00 0.00 C ATOM 442 O ARG A 33 -1.113 -6.528 -3.738 1.00 0.00 O ATOM 443 CB ARG A 33 -0.841 -3.831 -5.342 1.00 0.00 C ATOM 444 CG ARG A 33 -0.186 -4.579 -6.492 1.00 0.00 C ATOM 445 CD ARG A 33 1.082 -3.883 -6.959 1.00 0.00 C ATOM 446 NE ARG A 33 0.817 -2.531 -7.447 1.00 0.00 N ATOM 447 CZ ARG A 33 1.763 -1.616 -7.625 1.00 0.00 C ATOM 448 NH1 ARG A 33 3.029 -1.905 -7.356 1.00 0.00 N ATOM 449 NH2 ARG A 33 1.444 -0.409 -8.073 1.00 0.00 N ATOM 0 H ARG A 33 1.621 -3.639 -4.366 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.081 -3.991 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.920 -3.980 -5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.661 -2.763 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.050 -5.596 -6.178 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.887 -4.657 -7.323 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.795 -3.838 -6.136 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.547 -4.470 -7.751 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.147 -2.276 -7.663 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.278 -2.832 -7.011 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.753 -1.200 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.471 -0.183 -8.281 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.171 0.293 -8.209 1.00 0.00 H new ATOM 463 N VAL A 34 1.083 -6.223 -4.125 1.00 0.00 N ATOM 464 CA VAL A 34 1.394 -7.648 -4.118 1.00 0.00 C ATOM 465 C VAL A 34 1.248 -8.235 -2.719 1.00 0.00 C ATOM 466 O VAL A 34 0.367 -9.057 -2.467 1.00 0.00 O ATOM 467 CB VAL A 34 2.822 -7.913 -4.627 1.00 0.00 C ATOM 468 CG1 VAL A 34 3.180 -9.383 -4.477 1.00 0.00 C ATOM 469 CG2 VAL A 34 2.962 -7.468 -6.076 1.00 0.00 C ATOM 0 H VAL A 34 1.887 -5.617 -4.288 1.00 0.00 H new ATOM 0 HA VAL A 34 0.682 -8.131 -4.788 1.00 0.00 H new ATOM 0 HB VAL A 34 3.517 -7.331 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.193 -9.550 -4.842 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.122 -9.666 -3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.482 -9.988 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.978 -7.663 -6.420 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.257 -8.021 -6.696 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.752 -6.401 -6.151 1.00 0.00 H new ATOM 479 N CYS A 35 2.119 -7.807 -1.810 1.00 0.00 N ATOM 480 CA CYS A 35 2.089 -8.290 -0.435 1.00 0.00 C ATOM 481 C CYS A 35 0.670 -8.670 -0.023 1.00 0.00 C ATOM 482 O CYS A 35 -0.283 -7.936 -0.282 1.00 0.00 O ATOM 483 CB CYS A 35 2.638 -7.223 0.515 1.00 0.00 C ATOM 484 SG CYS A 35 4.457 -7.159 0.589 1.00 0.00 S ATOM 0 H CYS A 35 2.854 -7.126 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 35 2.717 -9.179 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.263 -6.248 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.251 -7.409 1.517 1.00 0.00 H new ATOM 0 HG CYS A 35 4.888 -6.189 -0.161 1.00 0.00 H new ATOM 489 N THR A 36 0.537 -9.826 0.622 1.00 0.00 N ATOM 490 CA THR A 36 -0.765 -10.305 1.069 1.00 0.00 C ATOM 491 C THR A 36 -1.448 -9.283 1.971 1.00 0.00 C ATOM 492 O THR A 36 -2.626 -8.972 1.792 1.00 0.00 O ATOM 493 CB THR A 36 -0.641 -11.640 1.828 1.00 0.00 C ATOM 494 OG1 THR A 36 0.042 -12.603 1.018 1.00 0.00 O ATOM 495 CG2 THR A 36 -2.013 -12.174 2.212 1.00 0.00 C ATOM 0 H THR A 36 1.315 -10.447 0.846 1.00 0.00 H new ATOM 0 HA THR A 36 -1.370 -10.457 0.175 1.00 0.00 H new ATOM 0 HB THR A 36 -0.070 -11.462 2.739 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.118 -13.448 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.900 -13.117 2.747 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.518 -11.452 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.605 -12.336 1.312 1.00 0.00 H new ATOM 503 N ARG A 37 -0.701 -8.763 2.939 1.00 0.00 N ATOM 504 CA ARG A 37 -1.236 -7.775 3.868 1.00 0.00 C ATOM 505 C ARG A 37 -0.949 -6.359 3.381 1.00 0.00 C ATOM 506 O ARG A 37 -0.017 -6.132 2.610 1.00 0.00 O ATOM 507 CB ARG A 37 -0.636 -7.977 5.262 1.00 0.00 C ATOM 508 CG ARG A 37 -1.530 -7.483 6.387 1.00 0.00 C ATOM 509 CD ARG A 37 -0.714 -7.028 7.588 1.00 0.00 C ATOM 510 NE ARG A 37 -0.083 -8.149 8.278 1.00 0.00 N ATOM 511 CZ ARG A 37 -0.716 -8.927 9.148 1.00 0.00 C ATOM 512 NH1 ARG A 37 -1.992 -8.707 9.433 1.00 0.00 N ATOM 513 NH2 ARG A 37 -0.074 -9.929 9.735 1.00 0.00 N ATOM 0 H ARG A 37 0.276 -9.009 3.100 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.316 -7.911 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.432 -9.037 5.410 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.321 -7.458 5.315 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.144 -6.657 6.029 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.211 -8.279 6.689 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.053 -6.326 7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.360 -6.492 8.283 1.00 0.00 H new ATOM 0 HE ARG A 37 0.898 -8.345 8.081 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.490 -7.939 8.984 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.476 -9.306 10.102 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.907 -10.103 9.518 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.562 -10.526 10.403 1.00 0.00 H new ATOM 527 N VAL A 38 -1.758 -5.406 3.836 1.00 0.00 N ATOM 528 CA VAL A 38 -1.592 -4.011 3.446 1.00 0.00 C ATOM 529 C VAL A 38 -1.624 -3.093 4.663 1.00 0.00 C ATOM 530 O VAL A 38 -2.473 -3.240 5.542 1.00 0.00 O ATOM 531 CB VAL A 38 -2.685 -3.570 2.455 1.00 0.00 C ATOM 532 CG1 VAL A 38 -2.594 -4.375 1.167 1.00 0.00 C ATOM 533 CG2 VAL A 38 -4.062 -3.711 3.084 1.00 0.00 C ATOM 0 H VAL A 38 -2.535 -5.575 4.475 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.620 -3.932 2.960 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.528 -2.519 2.211 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.374 -4.050 0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.617 -4.219 0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.725 -5.434 1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.822 -3.395 2.370 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.232 -4.752 3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.120 -3.087 3.976 1.00 0.00 H new ATOM 543 N PHE A 39 -0.693 -2.145 4.706 1.00 0.00 N ATOM 544 CA PHE A 39 -0.615 -1.202 5.816 1.00 0.00 C ATOM 545 C PHE A 39 -0.041 0.134 5.355 1.00 0.00 C ATOM 546 O PHE A 39 1.074 0.198 4.834 1.00 0.00 O ATOM 547 CB PHE A 39 0.246 -1.779 6.942 1.00 0.00 C ATOM 548 CG PHE A 39 1.395 -2.611 6.453 1.00 0.00 C ATOM 549 CD1 PHE A 39 2.598 -2.017 6.103 1.00 0.00 C ATOM 550 CD2 PHE A 39 1.274 -3.987 6.343 1.00 0.00 C ATOM 551 CE1 PHE A 39 3.658 -2.782 5.650 1.00 0.00 C ATOM 552 CE2 PHE A 39 2.331 -4.756 5.891 1.00 0.00 C ATOM 553 CZ PHE A 39 3.524 -4.153 5.546 1.00 0.00 C ATOM 0 H PHE A 39 0.017 -2.010 3.986 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.625 -1.033 6.190 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.633 -0.960 7.548 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.382 -2.388 7.593 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.709 -0.946 6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.344 -4.464 6.613 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.589 -2.308 5.378 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.223 -5.827 5.808 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.351 -4.752 5.195 1.00 0.00 H new ATOM 563 N HIS A 40 -0.810 1.201 5.550 1.00 0.00 N ATOM 564 CA HIS A 40 -0.379 2.536 5.153 1.00 0.00 C ATOM 565 C HIS A 40 0.903 2.932 5.882 1.00 0.00 C ATOM 566 O HIS A 40 0.867 3.341 7.042 1.00 0.00 O ATOM 567 CB HIS A 40 -1.479 3.558 5.442 1.00 0.00 C ATOM 568 CG HIS A 40 -2.840 3.113 5.002 1.00 0.00 C ATOM 569 ND1 HIS A 40 -3.249 1.963 4.416 1.00 0.00 N flip ATOM 570 CD2 HIS A 40 -3.969 3.891 5.144 1.00 0.00 C flip ATOM 571 CE1 HIS A 40 -4.604 2.065 4.218 1.00 0.00 C flip ATOM 572 NE2 HIS A 40 -5.014 3.238 4.667 1.00 0.00 N flip ATOM 0 H HIS A 40 -1.734 1.167 5.980 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.179 2.522 4.082 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.501 3.763 6.512 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.233 4.495 4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.995 4.880 5.577 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.232 1.310 3.769 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -5.974 3.581 4.649 1.00 0.00 H new ATOM 580 N ASP A 41 2.031 2.806 5.194 1.00 0.00 N ATOM 581 CA ASP A 41 3.324 3.151 5.774 1.00 0.00 C ATOM 582 C ASP A 41 3.186 4.309 6.758 1.00 0.00 C ATOM 583 O ASP A 41 3.782 4.297 7.835 1.00 0.00 O ATOM 584 CB ASP A 41 4.321 3.515 4.674 1.00 0.00 C ATOM 585 CG ASP A 41 4.630 2.345 3.761 1.00 0.00 C ATOM 586 OD1 ASP A 41 5.005 1.272 4.280 1.00 0.00 O ATOM 587 OD2 ASP A 41 4.497 2.502 2.530 1.00 0.00 O ATOM 0 H ASP A 41 2.077 2.467 4.233 1.00 0.00 H new ATOM 0 HA ASP A 41 3.696 2.281 6.315 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.920 4.338 4.082 1.00 0.00 H new ATOM 0 HB3 ASP A 41 5.245 3.871 5.129 1.00 0.00 H new ATOM 592 N GLY A 42 2.397 5.310 6.378 1.00 0.00 N ATOM 593 CA GLY A 42 2.196 6.463 7.237 1.00 0.00 C ATOM 594 C GLY A 42 1.589 6.090 8.575 1.00 0.00 C ATOM 595 O GLY A 42 2.143 6.407 9.627 1.00 0.00 O ATOM 0 H GLY A 42 1.894 5.343 5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.152 6.961 7.401 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.546 7.179 6.733 1.00 0.00 H new ATOM 599 N CYS A 43 0.444 5.416 8.536 1.00 0.00 N ATOM 600 CA CYS A 43 -0.241 5.002 9.754 1.00 0.00 C ATOM 601 C CYS A 43 0.757 4.526 10.805 1.00 0.00 C ATOM 602 O CYS A 43 0.620 4.831 11.991 1.00 0.00 O ATOM 603 CB CYS A 43 -1.244 3.888 9.445 1.00 0.00 C ATOM 604 SG CYS A 43 -2.870 4.486 8.882 1.00 0.00 S ATOM 0 H CYS A 43 -0.029 5.145 7.674 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.776 5.864 10.152 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.823 3.237 8.679 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.382 3.280 10.339 1.00 0.00 H new ATOM 0 HG CYS A 43 -3.705 4.475 9.878 1.00 0.00 H new ATOM 609 N LEU A 44 1.761 3.778 10.363 1.00 0.00 N ATOM 610 CA LEU A 44 2.784 3.260 11.265 1.00 0.00 C ATOM 611 C LEU A 44 3.377 4.377 12.117 1.00 0.00 C ATOM 612 O LEU A 44 3.523 4.235 13.331 1.00 0.00 O ATOM 613 CB LEU A 44 3.892 2.568 10.468 1.00 0.00 C ATOM 614 CG LEU A 44 3.441 1.465 9.511 1.00 0.00 C ATOM 615 CD1 LEU A 44 4.599 1.013 8.635 1.00 0.00 C ATOM 616 CD2 LEU A 44 2.864 0.289 10.285 1.00 0.00 C ATOM 0 H LEU A 44 1.889 3.516 9.386 1.00 0.00 H new ATOM 0 HA LEU A 44 2.314 2.534 11.928 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.425 3.325 9.893 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.606 2.141 11.172 1.00 0.00 H new ATOM 0 HG LEU A 44 2.660 1.867 8.866 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.260 0.227 7.960 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.966 1.858 8.053 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.402 0.629 9.264 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.548 -0.486 9.587 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.624 -0.113 10.955 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.006 0.623 10.868 1.00 0.00 H new ATOM 628 N ARG A 45 3.713 5.490 11.472 1.00 0.00 N ATOM 629 CA ARG A 45 4.288 6.633 12.171 1.00 0.00 C ATOM 630 C ARG A 45 3.198 7.466 12.841 1.00 0.00 C ATOM 631 O ARG A 45 3.408 8.032 13.914 1.00 0.00 O ATOM 632 CB ARG A 45 5.084 7.504 11.198 1.00 0.00 C ATOM 633 CG ARG A 45 4.250 8.578 10.518 1.00 0.00 C ATOM 634 CD ARG A 45 4.855 8.994 9.187 1.00 0.00 C ATOM 635 NE ARG A 45 5.282 7.843 8.396 1.00 0.00 N ATOM 636 CZ ARG A 45 6.178 7.915 7.419 1.00 0.00 C ATOM 637 NH1 ARG A 45 6.738 9.077 7.112 1.00 0.00 N ATOM 638 NH2 ARG A 45 6.516 6.823 6.744 1.00 0.00 N ATOM 0 H ARG A 45 3.597 5.624 10.468 1.00 0.00 H new ATOM 0 HA ARG A 45 4.958 6.255 12.943 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.904 7.979 11.737 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.531 6.866 10.435 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.237 8.207 10.359 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.172 9.447 11.171 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.124 9.571 8.621 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.709 9.648 9.365 1.00 0.00 H new ATOM 0 HE ARG A 45 4.869 6.934 8.606 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.481 9.919 7.627 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.426 9.129 6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.087 5.927 6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.205 6.880 5.994 1.00 0.00 H new ATOM 652 N ARG A 46 2.036 7.535 12.200 1.00 0.00 N ATOM 653 CA ARG A 46 0.915 8.299 12.734 1.00 0.00 C ATOM 654 C ARG A 46 0.459 7.734 14.076 1.00 0.00 C ATOM 655 O ARG A 46 0.090 8.480 14.981 1.00 0.00 O ATOM 656 CB ARG A 46 -0.251 8.293 11.743 1.00 0.00 C ATOM 657 CG ARG A 46 -1.346 9.291 12.084 1.00 0.00 C ATOM 658 CD ARG A 46 -2.440 8.653 12.925 1.00 0.00 C ATOM 659 NE ARG A 46 -3.642 9.480 12.978 1.00 0.00 N ATOM 660 CZ ARG A 46 -3.800 10.493 13.823 1.00 0.00 C ATOM 661 NH1 ARG A 46 -2.837 10.802 14.681 1.00 0.00 N ATOM 662 NH2 ARG A 46 -4.923 11.199 13.812 1.00 0.00 N ATOM 0 H ARG A 46 1.846 7.072 11.311 1.00 0.00 H new ATOM 0 HA ARG A 46 1.249 9.325 12.888 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.130 8.511 10.745 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.681 7.292 11.708 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.916 10.134 12.624 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.777 9.688 11.165 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.690 7.675 12.513 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.069 8.487 13.937 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.402 9.269 12.331 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.972 10.261 14.693 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.961 11.580 15.328 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.666 10.964 13.154 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.043 11.976 14.461 1.00 0.00 H new ATOM 676 N MET A 47 0.489 6.410 14.193 1.00 0.00 N ATOM 677 CA MET A 47 0.081 5.745 15.426 1.00 0.00 C ATOM 678 C MET A 47 1.295 5.373 16.271 1.00 0.00 C ATOM 679 O MET A 47 1.318 5.612 17.478 1.00 0.00 O ATOM 680 CB MET A 47 -0.736 4.491 15.106 1.00 0.00 C ATOM 681 CG MET A 47 -0.584 3.387 16.140 1.00 0.00 C ATOM 682 SD MET A 47 -1.395 3.783 17.701 1.00 0.00 S ATOM 683 CE MET A 47 -3.019 3.077 17.428 1.00 0.00 C ATOM 0 H MET A 47 0.791 5.778 13.451 1.00 0.00 H new ATOM 0 HA MET A 47 -0.537 6.438 15.997 1.00 0.00 H new ATOM 0 HB2 MET A 47 -1.789 4.763 15.029 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.433 4.109 14.131 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.001 2.462 15.742 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.476 3.207 16.321 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.640 3.241 18.309 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.482 3.553 16.564 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.924 2.007 17.246 1.00 0.00 H new ATOM 693 N GLY A 48 2.301 4.788 15.629 1.00 0.00 N ATOM 694 CA GLY A 48 3.504 4.394 16.339 1.00 0.00 C ATOM 695 C GLY A 48 3.742 2.896 16.290 1.00 0.00 C ATOM 696 O GLY A 48 3.481 2.188 17.263 1.00 0.00 O ATOM 0 H GLY A 48 2.305 4.580 14.630 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.362 4.909 15.908 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.430 4.713 17.379 1.00 0.00 H new ATOM 700 N TYR A 49 4.234 2.415 15.155 1.00 0.00 N ATOM 701 CA TYR A 49 4.502 0.992 14.981 1.00 0.00 C ATOM 702 C TYR A 49 5.968 0.753 14.632 1.00 0.00 C ATOM 703 O TYR A 49 6.619 -0.123 15.202 1.00 0.00 O ATOM 704 CB TYR A 49 3.605 0.413 13.888 1.00 0.00 C ATOM 705 CG TYR A 49 2.304 -0.156 14.410 1.00 0.00 C ATOM 706 CD1 TYR A 49 2.240 -1.450 14.912 1.00 0.00 C ATOM 707 CD2 TYR A 49 1.139 0.601 14.401 1.00 0.00 C ATOM 708 CE1 TYR A 49 1.054 -1.974 15.389 1.00 0.00 C ATOM 709 CE2 TYR A 49 -0.051 0.086 14.878 1.00 0.00 C ATOM 710 CZ TYR A 49 -0.088 -1.201 15.371 1.00 0.00 C ATOM 711 OH TYR A 49 -1.272 -1.718 15.846 1.00 0.00 O ATOM 0 H TYR A 49 4.456 2.989 14.341 1.00 0.00 H new ATOM 0 HA TYR A 49 4.285 0.489 15.923 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.384 1.193 13.160 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.149 -0.371 13.361 1.00 0.00 H new ATOM 0 HD1 TYR A 49 3.133 -2.057 14.930 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.164 1.609 14.015 1.00 0.00 H new ATOM 0 HE1 TYR A 49 1.021 -2.983 15.774 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -0.947 0.688 14.865 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.979 -1.045 15.763 1.00 0.00 H new ATOM 721 N ILE A 50 6.480 1.539 13.691 1.00 0.00 N ATOM 722 CA ILE A 50 7.869 1.414 13.265 1.00 0.00 C ATOM 723 C ILE A 50 8.790 2.260 14.138 1.00 0.00 C ATOM 724 O ILE A 50 10.005 2.065 14.146 1.00 0.00 O ATOM 725 CB ILE A 50 8.047 1.834 11.794 1.00 0.00 C ATOM 726 CG1 ILE A 50 7.432 3.214 11.557 1.00 0.00 C ATOM 727 CG2 ILE A 50 7.420 0.802 10.869 1.00 0.00 C ATOM 728 CD1 ILE A 50 7.985 3.921 10.340 1.00 0.00 C ATOM 0 H ILE A 50 5.955 2.269 13.209 1.00 0.00 H new ATOM 0 HA ILE A 50 8.137 0.363 13.369 1.00 0.00 H new ATOM 0 HB ILE A 50 9.113 1.890 11.574 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.353 3.108 11.446 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.603 3.835 12.437 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.554 1.113 9.833 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.901 -0.164 11.023 1.00 0.00 H new ATOM 0 HG23 ILE A 50 6.356 0.717 11.087 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.504 4.893 10.234 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.060 4.059 10.457 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.791 3.321 9.451 1.00 0.00 H new