USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 418 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 40 CYS SG : rot -156:sc= 1.21 USER MOD Set 1.2: A 43 CYS SG : rot -97:sc= -1.58 USER MOD Set 1.3: A 70 CYS SG : rot -82:sc= 0.857 USER MOD Set 1.4: A 73 CYS SG : rot -30:sc= 0.00629 USER MOD Set 2.1: A 24 CYS SG : rot -137:sc= -1.9 USER MOD Set 2.2: A 27 CYS SG : rot 180:sc= -0.702 USER MOD Set 2.3: A 29 CYS SG : rot -99:sc= -0.81! USER MOD Set 2.4: A 48 CYS SG : rot -155:sc= 1.09 USER MOD Set 2.5: A 51 CYS SG : rot 106:sc= 1.54 USER MOD Single : A 25 ASN : amide:sc= -1.82! C(o=-1.8!,f=-5.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 39 HIS : no HD1:sc= -2.3! K(o=-2.3!,f=-1.3) USER MOD Single : A 42 ASN : amide:sc= -18.2! C(o=-18!,f=-18!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -61:sc= 1.09 USER MOD Single : A 54 HIS : no HD1:sc= -0.594 K(o=-0.59,f=0.15) USER MOD Single : A 60 MET CE :methyl -134:sc= -0.625 (180deg=-2.84!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.591 -12.456 -13.539 1.00 0.00 N ATOM 296 CA ALA A 21 3.561 -12.726 -12.484 1.00 0.00 C ATOM 297 C ALA A 21 3.489 -14.186 -12.050 1.00 0.00 C ATOM 298 O ALA A 21 2.998 -14.502 -10.966 1.00 0.00 O ATOM 299 CB ALA A 21 3.322 -11.805 -11.297 1.00 0.00 C ATOM 0 HA ALA A 21 4.560 -12.534 -12.876 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.054 -12.018 -10.518 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.423 -10.767 -11.615 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.318 -11.968 -10.906 1.00 0.00 H new ATOM 305 N PRO A 22 3.981 -15.095 -12.904 1.00 0.00 N ATOM 306 CA PRO A 22 3.981 -16.537 -12.629 1.00 0.00 C ATOM 307 C PRO A 22 5.039 -16.939 -11.612 1.00 0.00 C ATOM 308 O PRO A 22 5.056 -18.068 -11.120 1.00 0.00 O ATOM 309 CB PRO A 22 4.303 -17.145 -13.992 1.00 0.00 C ATOM 310 CG PRO A 22 5.131 -16.110 -14.669 1.00 0.00 C ATOM 311 CD PRO A 22 4.583 -14.784 -14.214 1.00 0.00 C ATOM 0 HA PRO A 22 3.036 -16.871 -12.200 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.846 -18.085 -13.890 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.396 -17.360 -14.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.182 -16.212 -14.399 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.069 -16.207 -15.753 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.368 -14.033 -14.127 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.844 -14.393 -14.913 1.00 0.00 H new ATOM 319 N ALA A 23 5.911 -15.995 -11.300 1.00 0.00 N ATOM 320 CA ALA A 23 6.975 -16.222 -10.334 1.00 0.00 C ATOM 321 C ALA A 23 7.097 -15.032 -9.390 1.00 0.00 C ATOM 322 O ALA A 23 6.657 -13.929 -9.714 1.00 0.00 O ATOM 323 CB ALA A 23 8.295 -16.477 -11.044 1.00 0.00 C ATOM 0 H ALA A 23 5.903 -15.058 -11.704 1.00 0.00 H new ATOM 0 HA ALA A 23 6.726 -17.106 -9.746 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.079 -16.645 -10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.202 -17.357 -11.680 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.552 -15.612 -11.656 1.00 0.00 H new ATOM 329 N CYS A 24 7.679 -15.261 -8.219 1.00 0.00 N ATOM 330 CA CYS A 24 7.838 -14.208 -7.225 1.00 0.00 C ATOM 331 C CYS A 24 8.734 -13.087 -7.733 1.00 0.00 C ATOM 332 O CYS A 24 9.874 -13.315 -8.140 1.00 0.00 O ATOM 333 CB CYS A 24 8.420 -14.785 -5.937 1.00 0.00 C ATOM 334 SG CYS A 24 8.150 -13.747 -4.487 1.00 0.00 S ATOM 0 H CYS A 24 8.049 -16.168 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 24 6.851 -13.790 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.979 -15.766 -5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.491 -14.937 -6.069 1.00 0.00 H new ATOM 0 HG CYS A 24 9.236 -13.706 -3.774 1.00 0.00 H new ATOM 340 N ASN A 25 8.203 -11.873 -7.690 1.00 0.00 N ATOM 341 CA ASN A 25 8.930 -10.688 -8.125 1.00 0.00 C ATOM 342 C ASN A 25 10.162 -10.440 -7.255 1.00 0.00 C ATOM 343 O ASN A 25 11.116 -9.794 -7.689 1.00 0.00 O ATOM 344 CB ASN A 25 8.004 -9.471 -8.088 1.00 0.00 C ATOM 345 CG ASN A 25 6.882 -9.575 -9.103 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.703 -9.504 -8.756 1.00 0.00 O ATOM 347 ND2 ASN A 25 7.246 -9.745 -10.369 1.00 0.00 N ATOM 0 H ASN A 25 7.259 -11.682 -7.354 1.00 0.00 H new ATOM 0 HA ASN A 25 9.272 -10.853 -9.147 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.580 -9.369 -7.089 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.584 -8.569 -8.281 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.536 -9.822 -11.098 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.235 -9.798 -10.613 1.00 0.00 H new ATOM 354 N GLY A 26 10.123 -10.925 -6.017 1.00 0.00 N ATOM 355 CA GLY A 26 11.229 -10.707 -5.100 1.00 0.00 C ATOM 356 C GLY A 26 12.359 -11.717 -5.217 1.00 0.00 C ATOM 357 O GLY A 26 13.512 -11.334 -5.410 1.00 0.00 O ATOM 0 H GLY A 26 9.347 -11.464 -5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.633 -9.709 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.846 -10.727 -4.080 1.00 0.00 H new ATOM 361 N CYS A 27 12.046 -13.002 -5.067 1.00 0.00 N ATOM 362 CA CYS A 27 13.077 -14.038 -5.125 1.00 0.00 C ATOM 363 C CYS A 27 13.053 -14.826 -6.433 1.00 0.00 C ATOM 364 O CYS A 27 13.895 -15.697 -6.648 1.00 0.00 O ATOM 365 CB CYS A 27 12.934 -14.995 -3.942 1.00 0.00 C ATOM 366 SG CYS A 27 11.418 -15.980 -3.970 1.00 0.00 S ATOM 0 H CYS A 27 11.100 -13.349 -4.906 1.00 0.00 H new ATOM 0 HA CYS A 27 14.038 -13.526 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.792 -15.668 -3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.964 -14.419 -3.017 1.00 0.00 H new ATOM 0 HG CYS A 27 11.388 -16.760 -2.930 1.00 0.00 H new ATOM 372 N GLY A 28 12.110 -14.514 -7.311 1.00 0.00 N ATOM 373 CA GLY A 28 12.039 -15.211 -8.584 1.00 0.00 C ATOM 374 C GLY A 28 11.476 -16.616 -8.472 1.00 0.00 C ATOM 375 O GLY A 28 11.383 -17.327 -9.472 1.00 0.00 O ATOM 0 H GLY A 28 11.398 -13.798 -7.169 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.421 -14.634 -9.272 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.037 -15.261 -9.018 1.00 0.00 H new ATOM 379 N CYS A 29 11.084 -17.021 -7.267 1.00 0.00 N ATOM 380 CA CYS A 29 10.519 -18.353 -7.075 1.00 0.00 C ATOM 381 C CYS A 29 9.174 -18.446 -7.785 1.00 0.00 C ATOM 382 O CYS A 29 8.431 -17.471 -7.841 1.00 0.00 O ATOM 383 CB CYS A 29 10.367 -18.677 -5.589 1.00 0.00 C ATOM 384 SG CYS A 29 8.916 -17.932 -4.810 1.00 0.00 S ATOM 0 H CYS A 29 11.146 -16.455 -6.420 1.00 0.00 H new ATOM 0 HA CYS A 29 11.201 -19.086 -7.505 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.314 -19.759 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.260 -18.341 -5.063 1.00 0.00 H new ATOM 0 HG CYS A 29 9.270 -16.854 -4.175 1.00 0.00 H new ATOM 390 N VAL A 30 8.873 -19.607 -8.351 1.00 0.00 N ATOM 391 CA VAL A 30 7.620 -19.781 -9.085 1.00 0.00 C ATOM 392 C VAL A 30 6.446 -20.127 -8.183 1.00 0.00 C ATOM 393 O VAL A 30 6.586 -20.864 -7.207 1.00 0.00 O ATOM 394 CB VAL A 30 7.723 -20.857 -10.175 1.00 0.00 C ATOM 395 CG1 VAL A 30 8.579 -22.026 -9.711 1.00 0.00 C ATOM 396 CG2 VAL A 30 6.333 -21.326 -10.574 1.00 0.00 C ATOM 0 H VAL A 30 9.468 -20.435 -8.319 1.00 0.00 H new ATOM 0 HA VAL A 30 7.438 -18.810 -9.547 1.00 0.00 H new ATOM 0 HB VAL A 30 8.209 -20.421 -11.048 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.635 -22.773 -10.503 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.582 -21.671 -9.476 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.134 -22.472 -8.822 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.415 -22.089 -11.348 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.826 -21.744 -9.704 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.760 -20.481 -10.957 1.00 0.00 H new ATOM 406 N PHE A 31 5.285 -19.592 -8.535 1.00 0.00 N ATOM 407 CA PHE A 31 4.062 -19.842 -7.778 1.00 0.00 C ATOM 408 C PHE A 31 3.411 -21.146 -8.224 1.00 0.00 C ATOM 409 O PHE A 31 3.291 -21.428 -9.417 1.00 0.00 O ATOM 410 CB PHE A 31 3.081 -18.680 -7.946 1.00 0.00 C ATOM 411 CG PHE A 31 3.601 -17.385 -7.393 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.590 -17.149 -6.029 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.105 -16.408 -8.236 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.077 -15.963 -5.514 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.591 -15.219 -7.726 1.00 0.00 C ATOM 416 CZ PHE A 31 4.578 -14.997 -6.364 1.00 0.00 C ATOM 0 H PHE A 31 5.162 -18.980 -9.342 1.00 0.00 H new ATOM 0 HA PHE A 31 4.326 -19.928 -6.724 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.857 -18.552 -9.005 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.143 -18.930 -7.450 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.196 -17.900 -5.360 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.118 -16.577 -9.303 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.066 -15.792 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.981 -14.464 -8.393 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.959 -14.069 -5.964 1.00 0.00 H new ATOM 426 N THR A 32 2.998 -21.935 -7.240 1.00 0.00 N ATOM 427 CA THR A 32 2.358 -23.219 -7.495 1.00 0.00 C ATOM 428 C THR A 32 1.016 -23.315 -6.776 1.00 0.00 C ATOM 429 O THR A 32 0.690 -22.481 -5.931 1.00 0.00 O ATOM 430 CB THR A 32 3.271 -24.366 -7.055 1.00 0.00 C ATOM 431 OG1 THR A 32 3.348 -24.435 -5.643 1.00 0.00 O ATOM 432 CG2 THR A 32 4.682 -24.246 -7.588 1.00 0.00 C ATOM 0 H THR A 32 3.096 -21.706 -6.251 1.00 0.00 H new ATOM 0 HA THR A 32 2.179 -23.298 -8.567 1.00 0.00 H new ATOM 0 HB THR A 32 2.820 -25.268 -7.468 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.935 -25.176 -5.383 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.276 -25.091 -7.239 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.660 -24.244 -8.678 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.128 -23.317 -7.232 1.00 0.00 H new ATOM 440 N THR A 33 0.242 -24.338 -7.119 1.00 0.00 N ATOM 441 CA THR A 33 -1.065 -24.547 -6.510 1.00 0.00 C ATOM 442 C THR A 33 -0.993 -24.441 -4.991 1.00 0.00 C ATOM 443 O THR A 33 -1.845 -23.803 -4.371 1.00 0.00 O ATOM 444 CB THR A 33 -1.623 -25.915 -6.905 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.634 -26.064 -8.313 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.034 -26.145 -6.408 1.00 0.00 C ATOM 0 H THR A 33 0.498 -25.036 -7.817 1.00 0.00 H new ATOM 0 HA THR A 33 -1.730 -23.765 -6.877 1.00 0.00 H new ATOM 0 HB THR A 33 -0.963 -26.646 -6.437 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.993 -26.946 -8.546 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.373 -27.133 -6.720 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.051 -26.083 -5.320 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.695 -25.385 -6.825 1.00 0.00 H new ATOM 454 N THR A 34 0.014 -25.062 -4.385 1.00 0.00 N ATOM 455 CA THR A 34 0.153 -25.011 -2.934 1.00 0.00 C ATOM 456 C THR A 34 0.433 -23.583 -2.472 1.00 0.00 C ATOM 457 O THR A 34 -0.045 -23.164 -1.418 1.00 0.00 O ATOM 458 CB THR A 34 1.254 -25.958 -2.452 1.00 0.00 C ATOM 459 OG1 THR A 34 1.040 -27.266 -2.951 1.00 0.00 O ATOM 460 CG2 THR A 34 1.343 -26.053 -0.945 1.00 0.00 C ATOM 0 H THR A 34 0.735 -25.598 -4.867 1.00 0.00 H new ATOM 0 HA THR A 34 -0.789 -25.339 -2.494 1.00 0.00 H new ATOM 0 HB THR A 34 2.186 -25.536 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.754 -27.858 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.143 -26.740 -0.670 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.553 -25.067 -0.530 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.397 -26.420 -0.547 1.00 0.00 H new ATOM 468 N VAL A 35 1.204 -22.837 -3.255 1.00 0.00 N ATOM 469 CA VAL A 35 1.525 -21.464 -2.896 1.00 0.00 C ATOM 470 C VAL A 35 0.477 -20.492 -3.414 1.00 0.00 C ATOM 471 O VAL A 35 0.337 -20.283 -4.619 1.00 0.00 O ATOM 472 CB VAL A 35 2.893 -21.030 -3.450 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.172 -19.575 -3.108 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.001 -21.927 -2.923 1.00 0.00 C ATOM 0 H VAL A 35 1.614 -23.157 -4.133 1.00 0.00 H new ATOM 0 HA VAL A 35 1.549 -21.438 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 35 2.866 -21.129 -4.535 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.144 -19.287 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.398 -18.944 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.174 -19.450 -2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.958 -21.600 -3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.030 -21.869 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.811 -22.956 -3.227 1.00 0.00 H new ATOM 484 N ARG A 36 -0.236 -19.891 -2.481 1.00 0.00 N ATOM 485 CA ARG A 36 -1.264 -18.912 -2.801 1.00 0.00 C ATOM 486 C ARG A 36 -0.622 -17.601 -3.236 1.00 0.00 C ATOM 487 O ARG A 36 0.471 -17.255 -2.788 1.00 0.00 O ATOM 488 CB ARG A 36 -2.170 -18.681 -1.589 1.00 0.00 C ATOM 489 CG ARG A 36 -2.900 -19.934 -1.134 1.00 0.00 C ATOM 490 CD ARG A 36 -3.893 -20.412 -2.183 1.00 0.00 C ATOM 491 NE ARG A 36 -4.979 -19.456 -2.384 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.981 -19.293 -1.527 1.00 0.00 C ATOM 493 NH1 ARG A 36 -6.033 -20.023 -0.422 1.00 0.00 N ATOM 494 NH2 ARG A 36 -6.931 -18.401 -1.774 1.00 0.00 N ATOM 0 H ARG A 36 -0.122 -20.065 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.870 -19.295 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.570 -18.299 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.902 -17.911 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.177 -20.724 -0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.425 -19.732 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.373 -20.574 -3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.308 -21.373 -1.879 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.967 -18.883 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.304 -20.710 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.802 -19.898 0.236 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.893 -17.838 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.699 -18.278 -1.114 1.00 0.00 H new ATOM 508 N ARG A 37 -1.306 -16.877 -4.114 1.00 0.00 N ATOM 509 CA ARG A 37 -0.800 -15.605 -4.611 1.00 0.00 C ATOM 510 C ARG A 37 -1.092 -14.484 -3.623 1.00 0.00 C ATOM 511 O ARG A 37 -2.160 -14.443 -3.012 1.00 0.00 O ATOM 512 CB ARG A 37 -1.418 -15.277 -5.970 1.00 0.00 C ATOM 513 CG ARG A 37 -0.849 -14.020 -6.608 1.00 0.00 C ATOM 514 CD ARG A 37 -1.481 -13.743 -7.961 1.00 0.00 C ATOM 515 NE ARG A 37 -2.918 -13.505 -7.854 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.590 -12.646 -8.615 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.961 -11.923 -9.530 1.00 0.00 N ATOM 518 NH2 ARG A 37 -4.899 -12.511 -8.457 1.00 0.00 N ATOM 0 H ARG A 37 -2.212 -17.149 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 37 0.280 -15.694 -4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.262 -16.119 -6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.495 -15.159 -5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.015 -13.169 -5.947 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.229 -14.127 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.002 -12.875 -8.414 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.302 -14.589 -8.625 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.439 -14.030 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.954 -12.023 -9.655 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.484 -11.267 -10.109 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.388 -13.065 -7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.418 -11.853 -9.039 1.00 0.00 H new ATOM 532 N HIS A 38 -0.135 -13.578 -3.470 1.00 0.00 N ATOM 533 CA HIS A 38 -0.288 -12.457 -2.553 1.00 0.00 C ATOM 534 C HIS A 38 0.329 -11.187 -3.129 1.00 0.00 C ATOM 535 O HIS A 38 1.079 -11.236 -4.105 1.00 0.00 O ATOM 536 CB HIS A 38 0.359 -12.783 -1.206 1.00 0.00 C ATOM 537 CG HIS A 38 -0.267 -13.948 -0.503 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.560 -13.931 -0.022 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.232 -15.169 -0.194 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.828 -15.090 0.553 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.758 -15.859 0.461 1.00 0.00 N ATOM 0 H HIS A 38 0.755 -13.598 -3.969 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.355 -12.285 -2.408 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.418 -12.991 -1.362 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.298 -11.906 -0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.224 -15.532 -0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.763 -15.362 1.019 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.680 -16.811 0.819 1.00 0.00 H new ATOM 550 N HIS A 39 0.003 -10.052 -2.528 1.00 0.00 N ATOM 551 CA HIS A 39 0.520 -8.770 -2.994 1.00 0.00 C ATOM 552 C HIS A 39 1.084 -7.943 -1.845 1.00 0.00 C ATOM 553 O HIS A 39 0.573 -7.988 -0.726 1.00 0.00 O ATOM 554 CB HIS A 39 -0.588 -7.979 -3.693 1.00 0.00 C ATOM 555 CG HIS A 39 -1.191 -8.688 -4.866 1.00 0.00 C ATOM 556 ND1 HIS A 39 -0.543 -8.831 -6.076 1.00 0.00 N ATOM 557 CD2 HIS A 39 -2.394 -9.294 -5.013 1.00 0.00 C ATOM 558 CE1 HIS A 39 -1.323 -9.491 -6.916 1.00 0.00 C ATOM 559 NE2 HIS A 39 -2.449 -9.783 -6.294 1.00 0.00 N ATOM 0 H HIS A 39 -0.615 -9.991 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 39 1.327 -8.976 -3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.374 -7.758 -2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.184 -7.023 -4.027 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.166 -9.377 -4.262 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.080 -9.747 -7.937 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.235 -10.291 -6.700 1.00 0.00 H new ATOM 568 N CYS A 40 2.113 -7.153 -2.143 1.00 0.00 N ATOM 569 CA CYS A 40 2.727 -6.267 -1.163 1.00 0.00 C ATOM 570 C CYS A 40 2.021 -4.914 -1.233 1.00 0.00 C ATOM 571 O CYS A 40 1.705 -4.426 -2.318 1.00 0.00 O ATOM 572 CB CYS A 40 4.223 -6.117 -1.461 1.00 0.00 C ATOM 573 SG CYS A 40 5.052 -4.856 -0.469 1.00 0.00 S ATOM 0 H CYS A 40 2.542 -7.111 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 40 2.625 -6.680 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.713 -7.076 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.349 -5.875 -2.516 1.00 0.00 H new ATOM 0 HG CYS A 40 6.112 -4.439 -1.095 1.00 0.00 H new ATOM 579 N ARG A 41 1.727 -4.337 -0.070 1.00 0.00 N ATOM 580 CA ARG A 41 1.002 -3.069 0.000 1.00 0.00 C ATOM 581 C ARG A 41 1.848 -1.870 -0.432 1.00 0.00 C ATOM 582 O ARG A 41 1.339 -0.752 -0.526 1.00 0.00 O ATOM 583 CB ARG A 41 0.469 -2.857 1.418 1.00 0.00 C ATOM 584 CG ARG A 41 -0.517 -3.931 1.858 1.00 0.00 C ATOM 585 CD ARG A 41 -1.191 -3.569 3.172 1.00 0.00 C ATOM 586 NE ARG A 41 -2.150 -2.480 3.009 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.412 -2.658 2.629 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.865 -3.879 2.376 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.223 -1.616 2.503 1.00 0.00 N ATOM 0 H ARG A 41 1.980 -4.727 0.838 1.00 0.00 H new ATOM 0 HA ARG A 41 0.174 -3.134 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.307 -2.836 2.114 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.017 -1.883 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.274 -4.069 1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.005 -4.882 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.701 -4.445 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.434 -3.280 3.901 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.834 -1.529 3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.245 -4.683 2.473 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.833 -4.014 2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.879 -0.676 2.698 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.190 -1.755 2.211 1.00 0.00 H new ATOM 603 N ASN A 42 3.127 -2.095 -0.700 1.00 0.00 N ATOM 604 CA ASN A 42 4.018 -1.017 -1.126 1.00 0.00 C ATOM 605 C ASN A 42 4.259 -1.041 -2.634 1.00 0.00 C ATOM 606 O ASN A 42 3.802 -0.155 -3.357 1.00 0.00 O ATOM 607 CB ASN A 42 5.355 -1.104 -0.387 1.00 0.00 C ATOM 608 CG ASN A 42 5.359 -0.302 0.894 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.385 0.929 0.871 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.340 -0.998 2.019 1.00 0.00 N ATOM 0 H ASN A 42 3.573 -3.010 -0.631 1.00 0.00 H new ATOM 0 HA ASN A 42 3.527 -0.076 -0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.574 -2.147 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.151 -0.746 -1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.347 -0.515 2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 42 5.319 -2.017 1.988 1.00 0.00 H new ATOM 617 N CYS A 43 4.998 -2.040 -3.100 1.00 0.00 N ATOM 618 CA CYS A 43 5.319 -2.152 -4.520 1.00 0.00 C ATOM 619 C CYS A 43 4.126 -2.634 -5.342 1.00 0.00 C ATOM 620 O CYS A 43 4.034 -2.360 -6.539 1.00 0.00 O ATOM 621 CB CYS A 43 6.509 -3.091 -4.721 1.00 0.00 C ATOM 622 SG CYS A 43 6.222 -4.790 -4.167 1.00 0.00 S ATOM 0 H CYS A 43 5.386 -2.783 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 43 5.580 -1.155 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.770 -3.106 -5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.369 -2.688 -4.186 1.00 0.00 H new ATOM 0 HG CYS A 43 6.705 -4.944 -2.970 1.00 0.00 H new ATOM 628 N GLY A 44 3.212 -3.342 -4.691 1.00 0.00 N ATOM 629 CA GLY A 44 2.033 -3.837 -5.381 1.00 0.00 C ATOM 630 C GLY A 44 2.340 -5.007 -6.295 1.00 0.00 C ATOM 631 O GLY A 44 1.592 -5.287 -7.230 1.00 0.00 O ATOM 0 H GLY A 44 3.264 -3.583 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.287 -4.141 -4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.593 -3.029 -5.966 1.00 0.00 H new ATOM 635 N TYR A 45 3.440 -5.695 -6.017 1.00 0.00 N ATOM 636 CA TYR A 45 3.847 -6.845 -6.813 1.00 0.00 C ATOM 637 C TYR A 45 3.430 -8.141 -6.131 1.00 0.00 C ATOM 638 O TYR A 45 3.110 -8.155 -4.943 1.00 0.00 O ATOM 639 CB TYR A 45 5.359 -6.843 -7.040 1.00 0.00 C ATOM 640 CG TYR A 45 5.868 -5.619 -7.768 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.220 -5.137 -8.899 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.002 -4.950 -7.326 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.689 -4.022 -9.567 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.477 -3.834 -7.989 1.00 0.00 C ATOM 645 CZ TYR A 45 6.816 -3.374 -9.109 1.00 0.00 C ATOM 646 OH TYR A 45 7.287 -2.267 -9.772 1.00 0.00 O ATOM 0 H TYR A 45 4.068 -5.475 -5.244 1.00 0.00 H new ATOM 0 HA TYR A 45 3.349 -6.776 -7.780 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.861 -6.915 -6.075 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.632 -7.732 -7.609 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.336 -5.642 -9.261 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.522 -5.308 -6.449 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.174 -3.660 -10.445 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.360 -3.325 -7.632 1.00 0.00 H new ATOM 0 HH TYR A 45 8.088 -1.930 -9.318 1.00 0.00 H new ATOM 656 N VAL A 46 3.427 -9.224 -6.895 1.00 0.00 N ATOM 657 CA VAL A 46 3.039 -10.520 -6.358 1.00 0.00 C ATOM 658 C VAL A 46 4.185 -11.150 -5.578 1.00 0.00 C ATOM 659 O VAL A 46 5.306 -11.255 -6.074 1.00 0.00 O ATOM 660 CB VAL A 46 2.587 -11.491 -7.460 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.244 -12.845 -6.861 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.402 -10.920 -8.223 1.00 0.00 C ATOM 0 H VAL A 46 3.687 -9.232 -7.881 1.00 0.00 H new ATOM 0 HA VAL A 46 2.196 -10.340 -5.691 1.00 0.00 H new ATOM 0 HB VAL A 46 3.408 -11.626 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.925 -13.523 -7.653 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.122 -13.256 -6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.438 -12.729 -6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.097 -11.622 -8.999 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.572 -10.755 -7.536 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.687 -9.973 -8.682 1.00 0.00 H new ATOM 672 N LEU A 47 3.891 -11.573 -4.356 1.00 0.00 N ATOM 673 CA LEU A 47 4.893 -12.201 -3.504 1.00 0.00 C ATOM 674 C LEU A 47 4.347 -13.473 -2.871 1.00 0.00 C ATOM 675 O LEU A 47 3.197 -13.516 -2.435 1.00 0.00 O ATOM 676 CB LEU A 47 5.331 -11.251 -2.384 1.00 0.00 C ATOM 677 CG LEU A 47 6.158 -10.035 -2.806 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.526 -10.463 -3.307 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.435 -9.219 -3.861 1.00 0.00 C ATOM 0 H LEU A 47 2.967 -11.493 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 47 5.748 -12.443 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.438 -10.895 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.910 -11.823 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 47 6.294 -9.404 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.097 -9.583 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.056 -10.990 -2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.409 -11.124 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.047 -8.362 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.255 -9.838 -4.740 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.483 -8.870 -3.462 1.00 0.00 H new ATOM 691 N CYS A 48 5.189 -14.492 -2.787 1.00 0.00 N ATOM 692 CA CYS A 48 4.798 -15.747 -2.163 1.00 0.00 C ATOM 693 C CYS A 48 4.957 -15.615 -0.657 1.00 0.00 C ATOM 694 O CYS A 48 5.441 -14.590 -0.178 1.00 0.00 O ATOM 695 CB CYS A 48 5.648 -16.907 -2.687 1.00 0.00 C ATOM 696 SG CYS A 48 7.329 -16.952 -2.021 1.00 0.00 S ATOM 0 H CYS A 48 6.145 -14.475 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 48 3.758 -15.961 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.149 -17.846 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.701 -16.842 -3.774 1.00 0.00 H new ATOM 0 HG CYS A 48 8.109 -17.576 -2.853 1.00 0.00 H new ATOM 702 N GLY A 49 4.556 -16.625 0.101 1.00 0.00 N ATOM 703 CA GLY A 49 4.685 -16.532 1.539 1.00 0.00 C ATOM 704 C GLY A 49 6.091 -16.157 1.963 1.00 0.00 C ATOM 705 O GLY A 49 6.288 -15.205 2.717 1.00 0.00 O ATOM 0 H GLY A 49 4.150 -17.494 -0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.983 -15.790 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.414 -17.487 1.989 1.00 0.00 H new ATOM 709 N ASP A 50 7.071 -16.908 1.471 1.00 0.00 N ATOM 710 CA ASP A 50 8.473 -16.666 1.799 1.00 0.00 C ATOM 711 C ASP A 50 8.900 -15.229 1.518 1.00 0.00 C ATOM 712 O ASP A 50 9.706 -14.657 2.253 1.00 0.00 O ATOM 713 CB ASP A 50 9.377 -17.634 1.037 1.00 0.00 C ATOM 714 CG ASP A 50 9.317 -19.042 1.590 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.672 -19.240 2.641 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.917 -19.948 0.974 1.00 0.00 O ATOM 0 H ASP A 50 6.919 -17.694 0.840 1.00 0.00 H new ATOM 0 HA ASP A 50 8.578 -16.835 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.086 -17.647 -0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.405 -17.275 1.078 1.00 0.00 H new ATOM 721 N CYS A 51 8.365 -14.653 0.449 1.00 0.00 N ATOM 722 CA CYS A 51 8.704 -13.285 0.072 1.00 0.00 C ATOM 723 C CYS A 51 7.732 -12.276 0.676 1.00 0.00 C ATOM 724 O CYS A 51 7.891 -11.069 0.496 1.00 0.00 O ATOM 725 CB CYS A 51 8.730 -13.143 -1.451 1.00 0.00 C ATOM 726 SG CYS A 51 10.354 -13.463 -2.182 1.00 0.00 S ATOM 0 H CYS A 51 7.696 -15.110 -0.171 1.00 0.00 H new ATOM 0 HA CYS A 51 9.696 -13.071 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.004 -13.831 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.413 -12.135 -1.719 1.00 0.00 H new ATOM 0 HG CYS A 51 10.341 -14.618 -2.779 1.00 0.00 H new ATOM 732 N SER A 52 6.738 -12.771 1.409 1.00 0.00 N ATOM 733 CA SER A 52 5.755 -11.909 2.054 1.00 0.00 C ATOM 734 C SER A 52 5.566 -12.327 3.509 1.00 0.00 C ATOM 735 O SER A 52 4.514 -12.093 4.103 1.00 0.00 O ATOM 736 CB SER A 52 4.417 -11.973 1.313 1.00 0.00 C ATOM 737 OG SER A 52 3.819 -13.250 1.449 1.00 0.00 O ATOM 0 H SER A 52 6.593 -13.768 1.571 1.00 0.00 H new ATOM 0 HA SER A 52 6.121 -10.883 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.744 -11.210 1.704 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.572 -11.751 0.257 1.00 0.00 H new ATOM 0 HG SER A 52 4.406 -13.930 1.057 1.00 0.00 H new ATOM 743 N ARG A 53 6.598 -12.945 4.079 1.00 0.00 N ATOM 744 CA ARG A 53 6.554 -13.389 5.468 1.00 0.00 C ATOM 745 C ARG A 53 6.802 -12.230 6.429 1.00 0.00 C ATOM 746 O ARG A 53 6.417 -12.295 7.596 1.00 0.00 O ATOM 747 CB ARG A 53 7.586 -14.496 5.718 1.00 0.00 C ATOM 748 CG ARG A 53 7.062 -15.900 5.461 1.00 0.00 C ATOM 749 CD ARG A 53 5.957 -16.268 6.437 1.00 0.00 C ATOM 750 NE ARG A 53 5.556 -17.666 6.308 1.00 0.00 N ATOM 751 CZ ARG A 53 4.739 -18.278 7.159 1.00 0.00 C ATOM 752 NH1 ARG A 53 4.235 -17.615 8.190 1.00 0.00 N ATOM 753 NH2 ARG A 53 4.424 -19.553 6.979 1.00 0.00 N ATOM 0 H ARG A 53 7.475 -13.149 3.599 1.00 0.00 H new ATOM 0 HA ARG A 53 5.555 -13.784 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.453 -14.321 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.930 -14.431 6.750 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.685 -15.968 4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.879 -16.616 5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.296 -16.081 7.456 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.093 -15.626 6.265 1.00 0.00 H new ATOM 0 HE ARG A 53 5.923 -18.202 5.522 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.474 -16.634 8.331 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.608 -18.086 8.842 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.809 -20.066 6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.797 -20.021 7.633 1.00 0.00 H new ATOM 767 N HIS A 54 7.459 -11.179 5.948 1.00 0.00 N ATOM 768 CA HIS A 54 7.762 -10.030 6.796 1.00 0.00 C ATOM 769 C HIS A 54 6.540 -9.156 7.022 1.00 0.00 C ATOM 770 O HIS A 54 5.538 -9.256 6.312 1.00 0.00 O ATOM 771 CB HIS A 54 8.871 -9.176 6.183 1.00 0.00 C ATOM 772 CG HIS A 54 10.235 -9.784 6.281 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.886 -9.983 7.480 1.00 0.00 N ATOM 774 CD2 HIS A 54 11.081 -10.222 5.318 1.00 0.00 C ATOM 775 CE1 HIS A 54 12.075 -10.514 7.250 1.00 0.00 C ATOM 776 NE2 HIS A 54 12.216 -10.670 5.947 1.00 0.00 N ATOM 0 H HIS A 54 7.789 -11.098 4.986 1.00 0.00 H new ATOM 0 HA HIS A 54 8.091 -10.430 7.755 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.639 -8.997 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.882 -8.204 6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.897 -10.219 4.254 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.806 -10.776 8.001 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.036 -11.060 5.482 1.00 0.00 H new ATOM 785 N ARG A 55 6.651 -8.285 8.012 1.00 0.00 N ATOM 786 CA ARG A 55 5.584 -7.360 8.351 1.00 0.00 C ATOM 787 C ARG A 55 6.168 -5.990 8.691 1.00 0.00 C ATOM 788 O ARG A 55 7.147 -5.891 9.431 1.00 0.00 O ATOM 789 CB ARG A 55 4.762 -7.905 9.520 1.00 0.00 C ATOM 790 CG ARG A 55 4.126 -9.254 9.229 1.00 0.00 C ATOM 791 CD ARG A 55 3.259 -9.724 10.383 1.00 0.00 C ATOM 792 NE ARG A 55 2.863 -11.122 10.238 1.00 0.00 N ATOM 793 CZ ARG A 55 1.899 -11.692 10.954 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.235 -10.983 11.855 1.00 0.00 N ATOM 795 NH2 ARG A 55 1.599 -12.969 10.769 1.00 0.00 N ATOM 0 H ARG A 55 7.480 -8.200 8.600 1.00 0.00 H new ATOM 0 HA ARG A 55 4.923 -7.250 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.404 -7.995 10.396 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.980 -7.189 9.771 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.522 -9.184 8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.906 -9.990 9.036 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.802 -9.597 11.319 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.368 -9.100 10.444 1.00 0.00 H new ATOM 0 HE ARG A 55 3.353 -11.693 9.549 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.463 -9.999 11.999 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.495 -11.421 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.108 -13.517 10.076 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.859 -13.404 11.320 1.00 0.00 H new ATOM 809 N ALA A 56 5.573 -4.944 8.142 1.00 0.00 N ATOM 810 CA ALA A 56 6.056 -3.590 8.389 1.00 0.00 C ATOM 811 C ALA A 56 4.989 -2.544 8.106 1.00 0.00 C ATOM 812 O ALA A 56 4.088 -2.766 7.298 1.00 0.00 O ATOM 813 CB ALA A 56 7.298 -3.316 7.554 1.00 0.00 C ATOM 0 H ALA A 56 4.761 -5.002 7.527 1.00 0.00 H new ATOM 0 HA ALA A 56 6.309 -3.519 9.447 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.650 -2.302 7.747 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.079 -4.028 7.820 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.056 -3.421 6.496 1.00 0.00 H new ATOM 819 N ALA A 57 5.111 -1.387 8.749 1.00 0.00 N ATOM 820 CA ALA A 57 4.172 -0.296 8.536 1.00 0.00 C ATOM 821 C ALA A 57 4.597 0.507 7.317 1.00 0.00 C ATOM 822 O ALA A 57 5.756 0.453 6.906 1.00 0.00 O ATOM 823 CB ALA A 57 4.088 0.594 9.768 1.00 0.00 C ATOM 0 H ALA A 57 5.851 -1.183 9.421 1.00 0.00 H new ATOM 0 HA ALA A 57 3.179 -0.710 8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.380 1.402 9.585 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.753 0.004 10.621 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.071 1.014 9.981 1.00 0.00 H new ATOM 829 N ILE A 58 3.666 1.250 6.738 1.00 0.00 N ATOM 830 CA ILE A 58 3.956 2.058 5.567 1.00 0.00 C ATOM 831 C ILE A 58 3.391 3.464 5.740 1.00 0.00 C ATOM 832 O ILE A 58 2.359 3.810 5.164 1.00 0.00 O ATOM 833 CB ILE A 58 3.373 1.406 4.303 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.300 -0.114 4.484 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.219 1.760 3.097 1.00 0.00 C ATOM 836 CD1 ILE A 58 2.891 -0.862 3.234 1.00 0.00 C ATOM 0 H ILE A 58 2.701 1.309 7.062 1.00 0.00 H new ATOM 0 HA ILE A 58 5.038 2.125 5.456 1.00 0.00 H new ATOM 0 HB ILE A 58 2.364 1.785 4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.274 -0.478 4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.591 -0.342 5.280 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.797 1.293 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.233 2.842 2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.237 1.400 3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.862 -1.931 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.903 -0.528 2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.612 -0.667 2.441 1.00 0.00 H new ATOM 848 N PRO A 59 4.057 4.281 6.572 1.00 0.00 N ATOM 849 CA PRO A 59 3.626 5.651 6.877 1.00 0.00 C ATOM 850 C PRO A 59 3.612 6.591 5.677 1.00 0.00 C ATOM 851 O PRO A 59 3.009 7.663 5.740 1.00 0.00 O ATOM 852 CB PRO A 59 4.635 6.129 7.923 1.00 0.00 C ATOM 853 CG PRO A 59 5.820 5.243 7.748 1.00 0.00 C ATOM 854 CD PRO A 59 5.275 3.913 7.310 1.00 0.00 C ATOM 0 HA PRO A 59 2.591 5.655 7.218 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.898 7.175 7.768 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.227 6.048 8.931 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.505 5.649 7.004 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.379 5.149 8.679 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.982 3.375 6.679 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.052 3.268 8.160 1.00 0.00 H new ATOM 862 N MET A 60 4.241 6.196 4.579 1.00 0.00 N ATOM 863 CA MET A 60 4.240 7.030 3.385 1.00 0.00 C ATOM 864 C MET A 60 2.995 6.725 2.567 1.00 0.00 C ATOM 865 O MET A 60 2.387 7.612 1.966 1.00 0.00 O ATOM 866 CB MET A 60 5.495 6.769 2.549 1.00 0.00 C ATOM 867 CG MET A 60 6.787 7.137 3.261 1.00 0.00 C ATOM 868 SD MET A 60 8.234 6.999 2.192 1.00 0.00 S ATOM 869 CE MET A 60 8.161 5.266 1.745 1.00 0.00 C ATOM 0 H MET A 60 4.751 5.317 4.489 1.00 0.00 H new ATOM 0 HA MET A 60 4.238 8.080 3.679 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.527 5.714 2.277 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.427 7.336 1.620 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.713 8.158 3.635 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.917 6.489 4.127 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.152 4.823 1.844 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.464 4.749 2.405 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.822 5.170 0.713 1.00 0.00 H new ATOM 879 N ARG A 61 2.633 5.451 2.556 1.00 0.00 N ATOM 880 CA ARG A 61 1.468 4.981 1.820 1.00 0.00 C ATOM 881 C ARG A 61 0.191 5.188 2.633 1.00 0.00 C ATOM 882 O ARG A 61 -0.899 4.794 2.215 1.00 0.00 O ATOM 883 CB ARG A 61 1.640 3.501 1.484 1.00 0.00 C ATOM 884 CG ARG A 61 2.984 3.185 0.848 1.00 0.00 C ATOM 885 CD ARG A 61 3.141 3.861 -0.501 1.00 0.00 C ATOM 886 NE ARG A 61 2.238 3.299 -1.498 1.00 0.00 N ATOM 887 CZ ARG A 61 2.365 3.505 -2.804 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.352 4.261 -3.266 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.504 2.954 -3.648 1.00 0.00 N ATOM 0 H ARG A 61 3.136 4.716 3.054 1.00 0.00 H new ATOM 0 HA ARG A 61 1.381 5.557 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.529 2.913 2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.843 3.194 0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.786 3.508 1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.085 2.106 0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.948 4.929 -0.397 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.171 3.755 -0.843 1.00 0.00 H new ATOM 0 HE ARG A 61 1.466 2.716 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.015 4.686 -2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.448 4.418 -4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.744 2.372 -3.294 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.601 3.112 -4.651 1.00 0.00 H new ATOM 903 N GLY A 62 0.342 5.810 3.797 1.00 0.00 N ATOM 904 CA GLY A 62 -0.795 6.069 4.659 1.00 0.00 C ATOM 905 C GLY A 62 -1.011 4.968 5.676 1.00 0.00 C ATOM 906 O GLY A 62 -2.025 4.948 6.374 1.00 0.00 O ATOM 0 H GLY A 62 1.236 6.141 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.645 7.016 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.692 6.178 4.050 1.00 0.00 H new ATOM 910 N ILE A 63 -0.056 4.051 5.762 1.00 0.00 N ATOM 911 CA ILE A 63 -0.143 2.943 6.700 1.00 0.00 C ATOM 912 C ILE A 63 0.726 3.218 7.924 1.00 0.00 C ATOM 913 O ILE A 63 1.946 3.059 7.882 1.00 0.00 O ATOM 914 CB ILE A 63 0.304 1.631 6.024 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.570 1.354 4.798 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.247 0.465 7.002 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.010 0.321 3.860 1.00 0.00 C ATOM 0 H ILE A 63 0.789 4.054 5.191 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.181 2.840 7.018 1.00 0.00 H new ATOM 0 HB ILE A 63 1.339 1.741 5.702 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.552 1.019 5.131 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.720 2.285 4.251 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.567 -0.448 6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.907 0.665 7.846 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.774 0.342 7.362 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.664 0.177 3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.979 0.663 3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.134 -0.623 4.390 1.00 0.00 H new ATOM 929 N THR A 64 0.090 3.637 9.013 1.00 0.00 N ATOM 930 CA THR A 64 0.807 3.942 10.246 1.00 0.00 C ATOM 931 C THR A 64 0.971 2.702 11.116 1.00 0.00 C ATOM 932 O THR A 64 1.801 2.679 12.025 1.00 0.00 O ATOM 933 CB THR A 64 0.091 5.048 11.022 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.215 4.643 11.387 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.024 6.342 10.241 1.00 0.00 C ATOM 0 H THR A 64 -0.919 3.773 9.067 1.00 0.00 H new ATOM 0 HA THR A 64 1.803 4.292 9.974 1.00 0.00 H new ATOM 0 HB THR A 64 0.704 5.228 11.905 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.654 5.365 11.884 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.541 7.087 10.845 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.973 6.706 9.991 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.586 6.165 9.324 1.00 0.00 H new ATOM 943 N GLU A 65 0.196 1.664 10.823 1.00 0.00 N ATOM 944 CA GLU A 65 0.280 0.416 11.570 1.00 0.00 C ATOM 945 C GLU A 65 1.041 -0.612 10.744 1.00 0.00 C ATOM 946 O GLU A 65 0.943 -0.622 9.518 1.00 0.00 O ATOM 947 CB GLU A 65 -1.117 -0.109 11.907 1.00 0.00 C ATOM 948 CG GLU A 65 -2.048 0.952 12.474 1.00 0.00 C ATOM 949 CD GLU A 65 -3.047 1.457 11.452 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.300 0.737 10.463 1.00 0.00 O ATOM 951 OE2 GLU A 65 -3.576 2.572 11.640 1.00 0.00 O ATOM 0 H GLU A 65 -0.497 1.662 10.074 1.00 0.00 H new ATOM 0 HA GLU A 65 0.808 0.597 12.506 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.565 -0.529 11.006 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.026 -0.922 12.627 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.585 0.540 13.329 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.456 1.790 12.843 1.00 0.00 H new ATOM 958 N PRO A 66 1.826 -1.485 11.388 1.00 0.00 N ATOM 959 CA PRO A 66 2.602 -2.492 10.669 1.00 0.00 C ATOM 960 C PRO A 66 1.715 -3.405 9.830 1.00 0.00 C ATOM 961 O PRO A 66 0.813 -4.066 10.345 1.00 0.00 O ATOM 962 CB PRO A 66 3.321 -3.272 11.776 1.00 0.00 C ATOM 963 CG PRO A 66 2.582 -2.942 13.032 1.00 0.00 C ATOM 964 CD PRO A 66 2.029 -1.556 12.840 1.00 0.00 C ATOM 0 HA PRO A 66 3.294 -2.043 9.956 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.302 -4.344 11.578 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.369 -2.979 11.847 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.781 -3.659 13.213 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.246 -2.980 13.896 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.097 -1.413 13.386 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.723 -0.792 13.189 1.00 0.00 H new ATOM 972 N GLU A 67 1.987 -3.429 8.531 1.00 0.00 N ATOM 973 CA GLU A 67 1.232 -4.246 7.592 1.00 0.00 C ATOM 974 C GLU A 67 2.166 -5.153 6.793 1.00 0.00 C ATOM 975 O GLU A 67 3.387 -5.005 6.847 1.00 0.00 O ATOM 976 CB GLU A 67 0.416 -3.354 6.653 1.00 0.00 C ATOM 977 CG GLU A 67 -0.643 -2.529 7.369 1.00 0.00 C ATOM 978 CD GLU A 67 -1.528 -1.756 6.412 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.218 -1.732 5.204 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.533 -1.173 6.872 1.00 0.00 O ATOM 0 H GLU A 67 2.735 -2.884 8.101 1.00 0.00 H new ATOM 0 HA GLU A 67 0.546 -4.878 8.156 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.092 -2.683 6.124 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.067 -3.978 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.262 -3.189 7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.155 -1.832 8.050 1.00 0.00 H new ATOM 987 N ARG A 68 1.587 -6.106 6.073 1.00 0.00 N ATOM 988 CA ARG A 68 2.366 -7.055 5.284 1.00 0.00 C ATOM 989 C ARG A 68 2.981 -6.411 4.043 1.00 0.00 C ATOM 990 O ARG A 68 2.339 -5.644 3.326 1.00 0.00 O ATOM 991 CB ARG A 68 1.495 -8.245 4.890 1.00 0.00 C ATOM 992 CG ARG A 68 0.267 -7.866 4.078 1.00 0.00 C ATOM 993 CD ARG A 68 -0.685 -9.043 3.933 1.00 0.00 C ATOM 994 NE ARG A 68 -1.352 -9.369 5.192 1.00 0.00 N ATOM 995 CZ ARG A 68 -0.862 -10.218 6.092 1.00 0.00 C ATOM 996 NH1 ARG A 68 0.304 -10.814 5.883 1.00 0.00 N ATOM 997 NH2 ARG A 68 -1.536 -10.466 7.206 1.00 0.00 N ATOM 0 H ARG A 68 0.578 -6.243 6.019 1.00 0.00 H new ATOM 0 HA ARG A 68 3.191 -7.399 5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.097 -8.948 4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.175 -8.764 5.794 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.249 -7.036 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.574 -7.520 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -1.434 -8.812 3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.133 -9.914 3.580 1.00 0.00 H new ATOM 0 HE ARG A 68 -2.245 -8.919 5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 68 0.829 -10.622 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 68 0.676 -11.464 6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.431 -10.006 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -1.160 -11.117 7.895 1.00 0.00 H new ATOM 1011 N VAL A 69 4.239 -6.768 3.808 1.00 0.00 N ATOM 1012 CA VAL A 69 5.009 -6.289 2.664 1.00 0.00 C ATOM 1013 C VAL A 69 5.946 -7.382 2.177 1.00 0.00 C ATOM 1014 O VAL A 69 5.966 -8.484 2.728 1.00 0.00 O ATOM 1015 CB VAL A 69 5.859 -5.056 3.016 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.973 -3.858 3.316 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.792 -5.369 4.182 1.00 0.00 C ATOM 0 H VAL A 69 4.759 -7.405 4.412 1.00 0.00 H new ATOM 0 HA VAL A 69 4.292 -6.014 1.890 1.00 0.00 H new ATOM 0 HB VAL A 69 6.475 -4.799 2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.595 -2.998 3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.365 -3.627 2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.323 -4.089 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.387 -4.487 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.202 -5.654 5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.454 -6.190 3.908 1.00 0.00 H new ATOM 1027 N CYS A 70 6.747 -7.068 1.166 1.00 0.00 N ATOM 1028 CA CYS A 70 7.713 -8.012 0.635 1.00 0.00 C ATOM 1029 C CYS A 70 9.076 -7.731 1.254 1.00 0.00 C ATOM 1030 O CYS A 70 9.163 -7.077 2.293 1.00 0.00 O ATOM 1031 CB CYS A 70 7.779 -7.931 -0.891 1.00 0.00 C ATOM 1032 SG CYS A 70 8.897 -6.669 -1.534 1.00 0.00 S ATOM 0 H CYS A 70 6.744 -6.162 0.698 1.00 0.00 H new ATOM 0 HA CYS A 70 7.402 -9.025 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.087 -8.902 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.777 -7.738 -1.274 1.00 0.00 H new ATOM 0 HG CYS A 70 8.296 -5.516 -1.535 1.00 0.00 H new ATOM 1038 N ASP A 71 10.133 -8.233 0.640 1.00 0.00 N ATOM 1039 CA ASP A 71 11.473 -8.024 1.179 1.00 0.00 C ATOM 1040 C ASP A 71 12.062 -6.670 0.774 1.00 0.00 C ATOM 1041 O ASP A 71 12.653 -5.979 1.604 1.00 0.00 O ATOM 1042 CB ASP A 71 12.406 -9.158 0.753 1.00 0.00 C ATOM 1043 CG ASP A 71 11.969 -10.501 1.308 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.042 -10.525 2.144 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.554 -11.527 0.904 1.00 0.00 O ATOM 0 H ASP A 71 10.096 -8.781 -0.220 1.00 0.00 H new ATOM 0 HA ASP A 71 11.382 -8.023 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.438 -9.210 -0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.419 -8.939 1.092 1.00 0.00 H new ATOM 1050 N ALA A 72 11.911 -6.291 -0.489 1.00 0.00 N ATOM 1051 CA ALA A 72 12.448 -5.017 -0.964 1.00 0.00 C ATOM 1052 C ALA A 72 11.725 -3.833 -0.329 1.00 0.00 C ATOM 1053 O ALA A 72 12.358 -2.876 0.120 1.00 0.00 O ATOM 1054 CB ALA A 72 12.360 -4.941 -2.479 1.00 0.00 C ATOM 0 H ALA A 72 11.426 -6.840 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 72 13.495 -4.964 -0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.763 -3.987 -2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 72 12.936 -5.756 -2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.318 -5.025 -2.788 1.00 0.00 H new ATOM 1060 N CYS A 73 10.402 -3.907 -0.285 1.00 0.00 N ATOM 1061 CA CYS A 73 9.597 -2.846 0.305 1.00 0.00 C ATOM 1062 C CYS A 73 9.893 -2.724 1.790 1.00 0.00 C ATOM 1063 O CYS A 73 10.002 -1.618 2.320 1.00 0.00 O ATOM 1064 CB CYS A 73 8.111 -3.123 0.080 1.00 0.00 C ATOM 1065 SG CYS A 73 7.668 -3.319 -1.659 1.00 0.00 S ATOM 0 H CYS A 73 9.863 -4.692 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 73 9.853 -1.903 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.832 -4.027 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.529 -2.305 0.505 1.00 0.00 H new ATOM 0 HG CYS A 73 8.466 -2.603 -2.394 1.00 0.00 H new ATOM 1071 N TYR A 74 10.046 -3.859 2.458 1.00 0.00 N ATOM 1072 CA TYR A 74 10.356 -3.850 3.877 1.00 0.00 C ATOM 1073 C TYR A 74 11.639 -3.062 4.107 1.00 0.00 C ATOM 1074 O TYR A 74 11.745 -2.281 5.051 1.00 0.00 O ATOM 1075 CB TYR A 74 10.506 -5.280 4.409 1.00 0.00 C ATOM 1076 CG TYR A 74 10.768 -5.349 5.899 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.723 -5.283 6.813 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.060 -5.480 6.390 1.00 0.00 C ATOM 1079 CE1 TYR A 74 9.960 -5.345 8.174 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.306 -5.543 7.750 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.252 -5.475 8.637 1.00 0.00 C ATOM 1082 OH TYR A 74 11.491 -5.537 9.991 1.00 0.00 O ATOM 0 H TYR A 74 9.961 -4.787 2.044 1.00 0.00 H new ATOM 0 HA TYR A 74 9.537 -3.375 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.599 -5.840 4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.324 -5.771 3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.709 -5.182 6.454 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.888 -5.534 5.698 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.137 -5.292 8.871 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.317 -5.645 8.115 1.00 0.00 H new ATOM 0 HH TYR A 74 12.454 -5.629 10.149 1.00 0.00 H new ATOM 1092 N LEU A 75 12.607 -3.272 3.219 1.00 0.00 N ATOM 1093 CA LEU A 75 13.890 -2.584 3.298 1.00 0.00 C ATOM 1094 C LEU A 75 13.763 -1.105 2.955 1.00 0.00 C ATOM 1095 O LEU A 75 14.239 -0.245 3.695 1.00 0.00 O ATOM 1096 CB LEU A 75 14.897 -3.239 2.355 1.00 0.00 C ATOM 1097 CG LEU A 75 15.708 -4.384 2.962 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.279 -5.271 1.869 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.822 -3.838 3.844 1.00 0.00 C ATOM 0 H LEU A 75 12.525 -3.917 2.433 1.00 0.00 H new ATOM 0 HA LEU A 75 14.239 -2.664 4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.362 -3.616 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.588 -2.475 1.999 1.00 0.00 H new ATOM 0 HG LEU A 75 15.043 -4.987 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.853 -6.080 2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.465 -5.690 1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.930 -4.680 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.389 -4.666 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.485 -3.212 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.390 -3.244 4.650 1.00 0.00 H new ATOM 1111 N ALA A 76 13.135 -0.808 1.819 1.00 0.00 N ATOM 1112 CA ALA A 76 12.979 0.578 1.389 1.00 0.00 C ATOM 1113 C ALA A 76 12.416 1.416 2.523 1.00 0.00 C ATOM 1114 O ALA A 76 12.958 2.472 2.849 1.00 0.00 O ATOM 1115 CB ALA A 76 12.093 0.664 0.155 1.00 0.00 C ATOM 0 H ALA A 76 12.731 -1.499 1.187 1.00 0.00 H new ATOM 0 HA ALA A 76 13.959 0.973 1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 76 11.991 1.706 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.543 0.093 -0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.109 0.255 0.384 1.00 0.00 H new ATOM 1121 N LEU A 77 11.358 0.930 3.153 1.00 0.00 N ATOM 1122 CA LEU A 77 10.779 1.640 4.281 1.00 0.00 C ATOM 1123 C LEU A 77 11.805 1.667 5.402 1.00 0.00 C ATOM 1124 O LEU A 77 12.007 2.680 6.070 1.00 0.00 O ATOM 1125 CB LEU A 77 9.502 0.949 4.751 1.00 0.00 C ATOM 1126 CG LEU A 77 8.380 0.874 3.712 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.333 -0.139 4.144 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.743 2.243 3.504 1.00 0.00 C ATOM 0 H LEU A 77 10.888 0.059 2.907 1.00 0.00 H new ATOM 0 HA LEU A 77 10.519 2.656 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.751 -0.064 5.066 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.127 1.473 5.630 1.00 0.00 H new ATOM 0 HG LEU A 77 8.809 0.552 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.540 -0.184 3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.795 -1.121 4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.911 0.160 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 77 6.949 2.166 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.326 2.597 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.499 2.947 3.155 1.00 0.00 H new