USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=19 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 -159:sc= 0.576 USER MOD Set 1.2: A 43 CYS SG : rot -100:sc= -1.92 USER MOD Set 1.3: A 70 CYS SG : rot -89:sc= 1.26 USER MOD Set 1.4: A 73 CYS SG : rot 20:sc= -0.978 USER MOD Set 2.1: A 32 THR OG1 : rot 180:sc= 0.0569 USER MOD Set 2.2: A 34 THR OG1 : rot -49:sc= 0.0457 USER MOD Set 3.1: A 24 CYS SG : rot -143:sc= -1.52 USER MOD Set 3.2: A 27 CYS SG : rot 180:sc= -0.712 USER MOD Set 3.3: A 29 CYS SG : rot -98:sc= -1.06 USER MOD Set 3.4: A 48 CYS SG : rot -152:sc= 0.299 USER MOD Set 3.5: A 51 CYS SG : rot 103:sc= 1.87 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.29 F(o=-2.9!,f=-1.3) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.12) USER MOD Single : A 39 HIS :FLIP no HE2:sc= -0.785 F(o=-1.5,f=-0.78) USER MOD Single : A 42 ASN : amide:sc= -21.5! C(o=-21!,f=-26!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -78:sc= 1.25 USER MOD Single : A 54 HIS : no HD1:sc= -0.375 X(o=-0.37,f=0.09) USER MOD Single : A 60 MET CE :methyl -167:sc= -0.0317 (180deg=-0.291) 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 2.412 -12.524 -13.194 1.00 0.00 N ATOM 296 CA ALA A 21 3.383 -12.810 -12.148 1.00 0.00 C ATOM 297 C ALA A 21 3.413 -14.303 -11.837 1.00 0.00 C ATOM 298 O ALA A 21 2.958 -14.741 -10.779 1.00 0.00 O ATOM 299 CB ALA A 21 3.058 -12.012 -10.894 1.00 0.00 C ATOM 0 HA ALA A 21 4.370 -12.514 -12.503 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.792 -12.236 -10.120 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.085 -10.947 -11.123 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.063 -12.281 -10.539 1.00 0.00 H new ATOM 305 N PRO A 22 3.954 -15.105 -12.766 1.00 0.00 N ATOM 306 CA PRO A 22 4.051 -16.560 -12.604 1.00 0.00 C ATOM 307 C PRO A 22 5.125 -16.961 -11.601 1.00 0.00 C ATOM 308 O PRO A 22 5.163 -18.094 -11.121 1.00 0.00 O ATOM 309 CB PRO A 22 4.430 -17.038 -14.004 1.00 0.00 C ATOM 310 CG PRO A 22 5.180 -15.895 -14.592 1.00 0.00 C ATOM 311 CD PRO A 22 4.521 -14.655 -14.052 1.00 0.00 C ATOM 0 HA PRO A 22 3.127 -16.993 -12.220 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.043 -17.938 -13.965 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.546 -17.280 -14.595 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.233 -15.932 -14.312 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.138 -15.918 -15.681 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.238 -13.846 -13.914 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.748 -14.285 -14.725 1.00 0.00 H new ATOM 319 N ALA A 23 5.990 -16.005 -11.290 1.00 0.00 N ATOM 320 CA ALA A 23 7.073 -16.220 -10.343 1.00 0.00 C ATOM 321 C ALA A 23 7.196 -15.033 -9.395 1.00 0.00 C ATOM 322 O ALA A 23 6.752 -13.930 -9.713 1.00 0.00 O ATOM 323 CB ALA A 23 8.382 -16.448 -11.080 1.00 0.00 C ATOM 0 H ALA A 23 5.961 -15.065 -11.685 1.00 0.00 H new ATOM 0 HA ALA A 23 6.847 -17.109 -9.754 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.183 -16.607 -10.358 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.291 -17.325 -11.721 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.612 -15.575 -11.691 1.00 0.00 H new ATOM 329 N CYS A 24 7.780 -15.264 -8.227 1.00 0.00 N ATOM 330 CA CYS A 24 7.932 -14.210 -7.234 1.00 0.00 C ATOM 331 C CYS A 24 8.837 -13.091 -7.734 1.00 0.00 C ATOM 332 O CYS A 24 9.981 -13.322 -8.126 1.00 0.00 O ATOM 333 CB CYS A 24 8.489 -14.787 -5.935 1.00 0.00 C ATOM 334 SG CYS A 24 8.244 -13.718 -4.503 1.00 0.00 S ATOM 0 H CYS A 24 8.155 -16.169 -7.945 1.00 0.00 H new ATOM 0 HA CYS A 24 6.945 -13.786 -7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.016 -15.750 -5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.556 -14.975 -6.059 1.00 0.00 H new ATOM 0 HG CYS A 24 9.277 -13.801 -3.718 1.00 0.00 H new ATOM 340 N ASN A 25 8.311 -11.873 -7.701 1.00 0.00 N ATOM 341 CA ASN A 25 9.051 -10.694 -8.130 1.00 0.00 C ATOM 342 C ASN A 25 10.313 -10.505 -7.290 1.00 0.00 C ATOM 343 O ASN A 25 11.282 -9.897 -7.742 1.00 0.00 O ATOM 344 CB ASN A 25 8.160 -9.452 -8.038 1.00 0.00 C ATOM 345 CG ASN A 25 7.053 -9.454 -9.077 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.829 -9.722 -8.640 1.00 0.00 O flip ATOM 347 ND2 ASN A 25 7.298 -9.221 -10.261 1.00 0.00 N flip ATOM 0 H ASN A 25 7.364 -11.676 -7.378 1.00 0.00 H new ATOM 0 HA ASN A 25 9.354 -10.838 -9.167 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.720 -9.397 -7.042 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.772 -8.559 -8.165 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.254 -9.020 -10.554 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.545 -9.229 -10.949 1.00 0.00 H new ATOM 354 N GLY A 26 10.285 -11.007 -6.058 1.00 0.00 N ATOM 355 CA GLY A 26 11.427 -10.852 -5.174 1.00 0.00 C ATOM 356 C GLY A 26 12.487 -11.929 -5.326 1.00 0.00 C ATOM 357 O GLY A 26 13.658 -11.620 -5.544 1.00 0.00 O ATOM 0 H GLY A 26 9.496 -11.516 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.885 -9.880 -5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.075 -10.848 -4.142 1.00 0.00 H new ATOM 361 N CYS A 27 12.096 -13.192 -5.180 1.00 0.00 N ATOM 362 CA CYS A 27 13.054 -14.291 -5.273 1.00 0.00 C ATOM 363 C CYS A 27 12.941 -15.061 -6.586 1.00 0.00 C ATOM 364 O CYS A 27 13.700 -16.001 -6.821 1.00 0.00 O ATOM 365 CB CYS A 27 12.872 -15.248 -4.094 1.00 0.00 C ATOM 366 SG CYS A 27 11.268 -16.078 -4.059 1.00 0.00 S ATOM 0 H CYS A 27 11.134 -13.479 -4.999 1.00 0.00 H new ATOM 0 HA CYS A 27 14.049 -13.848 -5.243 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.659 -16.002 -4.127 1.00 0.00 H new ATOM 0 HB3 CYS A 27 13.002 -14.692 -3.165 1.00 0.00 H new ATOM 0 HG CYS A 27 11.210 -16.867 -3.027 1.00 0.00 H new ATOM 372 N GLY A 28 12.018 -14.659 -7.449 1.00 0.00 N ATOM 373 CA GLY A 28 11.872 -15.330 -8.728 1.00 0.00 C ATOM 374 C GLY A 28 11.333 -16.746 -8.613 1.00 0.00 C ATOM 375 O GLY A 28 11.314 -17.482 -9.598 1.00 0.00 O ATOM 0 H GLY A 28 11.372 -13.886 -7.290 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.204 -14.746 -9.361 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.841 -15.358 -9.227 1.00 0.00 H new ATOM 379 N CYS A 29 10.890 -17.134 -7.419 1.00 0.00 N ATOM 380 CA CYS A 29 10.349 -18.477 -7.223 1.00 0.00 C ATOM 381 C CYS A 29 9.012 -18.617 -7.944 1.00 0.00 C ATOM 382 O CYS A 29 8.233 -17.669 -8.012 1.00 0.00 O ATOM 383 CB CYS A 29 10.186 -18.790 -5.736 1.00 0.00 C ATOM 384 SG CYS A 29 8.681 -18.113 -4.999 1.00 0.00 S ATOM 0 H CYS A 29 10.894 -16.548 -6.584 1.00 0.00 H new ATOM 0 HA CYS A 29 11.054 -19.193 -7.644 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.189 -19.872 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.049 -18.399 -5.197 1.00 0.00 H new ATOM 0 HG CYS A 29 8.960 -17.002 -4.385 1.00 0.00 H new ATOM 390 N VAL A 30 8.764 -19.797 -8.501 1.00 0.00 N ATOM 391 CA VAL A 30 7.531 -20.043 -9.242 1.00 0.00 C ATOM 392 C VAL A 30 6.360 -20.381 -8.325 1.00 0.00 C ATOM 393 O VAL A 30 6.506 -21.129 -7.359 1.00 0.00 O ATOM 394 CB VAL A 30 7.694 -21.188 -10.258 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.793 -20.961 -11.462 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.147 -21.339 -10.686 1.00 0.00 C ATOM 0 H VAL A 30 9.397 -20.596 -8.454 1.00 0.00 H new ATOM 0 HA VAL A 30 7.317 -19.112 -9.767 1.00 0.00 H new ATOM 0 HB VAL A 30 7.394 -22.118 -9.775 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.920 -21.779 -12.171 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.754 -20.921 -11.136 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.059 -20.020 -11.943 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.232 -22.155 -11.404 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.488 -20.413 -11.148 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.762 -21.558 -9.813 1.00 0.00 H new ATOM 406 N PHE A 31 5.198 -19.828 -8.650 1.00 0.00 N ATOM 407 CA PHE A 31 3.984 -20.069 -7.876 1.00 0.00 C ATOM 408 C PHE A 31 3.314 -21.363 -8.328 1.00 0.00 C ATOM 409 O PHE A 31 3.200 -21.641 -9.521 1.00 0.00 O ATOM 410 CB PHE A 31 3.017 -18.893 -8.024 1.00 0.00 C ATOM 411 CG PHE A 31 3.566 -17.611 -7.469 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.596 -17.389 -6.102 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.069 -16.636 -8.314 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.114 -16.216 -5.588 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.591 -15.463 -7.807 1.00 0.00 C ATOM 416 CZ PHE A 31 4.614 -15.252 -6.443 1.00 0.00 C ATOM 0 H PHE A 31 5.069 -19.206 -9.448 1.00 0.00 H new ATOM 0 HA PHE A 31 4.257 -20.167 -6.825 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.781 -18.754 -9.079 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.082 -19.132 -7.517 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.210 -18.142 -5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.053 -16.795 -9.382 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.128 -16.053 -4.521 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.981 -14.711 -8.477 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.022 -14.335 -6.044 1.00 0.00 H new ATOM 426 N THR A 32 2.883 -22.149 -7.350 1.00 0.00 N ATOM 427 CA THR A 32 2.230 -23.423 -7.616 1.00 0.00 C ATOM 428 C THR A 32 0.895 -23.519 -6.885 1.00 0.00 C ATOM 429 O THR A 32 0.558 -22.665 -6.065 1.00 0.00 O ATOM 430 CB THR A 32 3.143 -24.583 -7.214 1.00 0.00 C ATOM 431 OG1 THR A 32 3.266 -24.665 -5.805 1.00 0.00 O ATOM 432 CG2 THR A 32 4.538 -24.467 -7.791 1.00 0.00 C ATOM 0 H THR A 32 2.975 -21.924 -6.359 1.00 0.00 H new ATOM 0 HA THR A 32 2.033 -23.485 -8.686 1.00 0.00 H new ATOM 0 HB THR A 32 2.669 -25.478 -7.618 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.853 -25.414 -5.571 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.137 -25.319 -7.470 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.482 -24.453 -8.879 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.001 -23.545 -7.440 1.00 0.00 H new ATOM 440 N THR A 33 0.139 -24.563 -7.194 1.00 0.00 N ATOM 441 CA THR A 33 -1.163 -24.781 -6.579 1.00 0.00 C ATOM 442 C THR A 33 -1.108 -24.619 -5.063 1.00 0.00 C ATOM 443 O THR A 33 -2.021 -24.052 -4.463 1.00 0.00 O ATOM 444 CB THR A 33 -1.673 -26.178 -6.921 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.716 -26.368 -8.324 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.055 -26.456 -6.373 1.00 0.00 C ATOM 0 H THR A 33 0.407 -25.277 -7.872 1.00 0.00 H new ATOM 0 HA THR A 33 -1.844 -24.028 -6.976 1.00 0.00 H new ATOM 0 HB THR A 33 -0.969 -26.867 -6.455 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.044 -27.270 -8.522 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.360 -27.465 -6.650 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.040 -26.367 -5.287 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.762 -25.737 -6.786 1.00 0.00 H new ATOM 454 N THR A 34 -0.053 -25.130 -4.439 1.00 0.00 N ATOM 455 CA THR A 34 0.071 -25.039 -2.988 1.00 0.00 C ATOM 456 C THR A 34 0.420 -23.620 -2.540 1.00 0.00 C ATOM 457 O THR A 34 0.125 -23.241 -1.409 1.00 0.00 O ATOM 458 CB THR A 34 1.116 -26.029 -2.470 1.00 0.00 C ATOM 459 OG1 THR A 34 2.413 -25.668 -2.914 1.00 0.00 O ATOM 460 CG2 THR A 34 0.860 -27.457 -2.905 1.00 0.00 C ATOM 0 H THR A 34 0.719 -25.605 -4.906 1.00 0.00 H new ATOM 0 HA THR A 34 -0.899 -25.296 -2.562 1.00 0.00 H new ATOM 0 HB THR A 34 1.043 -25.981 -1.383 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.392 -25.492 -3.878 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.639 -28.105 -2.503 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.111 -27.782 -2.532 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.868 -27.513 -3.994 1.00 0.00 H new ATOM 468 N VAL A 35 1.041 -22.834 -3.412 1.00 0.00 N ATOM 469 CA VAL A 35 1.397 -21.468 -3.047 1.00 0.00 C ATOM 470 C VAL A 35 0.376 -20.465 -3.557 1.00 0.00 C ATOM 471 O VAL A 35 0.241 -20.248 -4.760 1.00 0.00 O ATOM 472 CB VAL A 35 2.773 -21.061 -3.591 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.055 -19.601 -3.268 1.00 0.00 C ATOM 474 CG2 VAL A 35 3.860 -21.959 -3.025 1.00 0.00 C ATOM 0 H VAL A 35 1.304 -23.111 -4.358 1.00 0.00 H new ATOM 0 HA VAL A 35 1.420 -21.455 -1.957 1.00 0.00 H new ATOM 0 HB VAL A 35 2.768 -21.180 -4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.034 -19.324 -3.659 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.291 -18.973 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.043 -19.458 -2.187 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.828 -21.654 -3.423 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.872 -21.875 -1.938 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.661 -22.993 -3.307 1.00 0.00 H new ATOM 484 N ARG A 36 -0.319 -19.845 -2.620 1.00 0.00 N ATOM 485 CA ARG A 36 -1.322 -18.838 -2.939 1.00 0.00 C ATOM 486 C ARG A 36 -0.655 -17.525 -3.333 1.00 0.00 C ATOM 487 O ARG A 36 0.437 -17.206 -2.861 1.00 0.00 O ATOM 488 CB ARG A 36 -2.251 -18.612 -1.745 1.00 0.00 C ATOM 489 CG ARG A 36 -3.066 -19.837 -1.365 1.00 0.00 C ATOM 490 CD ARG A 36 -4.044 -19.524 -0.243 1.00 0.00 C ATOM 491 NE ARG A 36 -4.686 -20.727 0.281 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.352 -20.760 1.430 1.00 0.00 C ATOM 493 NH1 ARG A 36 -5.455 -19.662 2.167 1.00 0.00 N ATOM 494 NH2 ARG A 36 -5.915 -21.887 1.844 1.00 0.00 N ATOM 0 H ARG A 36 -0.207 -20.022 -1.622 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.912 -19.199 -3.782 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.656 -18.302 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.931 -17.791 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.612 -20.198 -2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.397 -20.639 -1.054 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.518 -19.014 0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.807 -18.837 -0.609 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.619 -21.587 -0.264 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.023 -18.794 1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.966 -19.686 3.049 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.838 -22.733 1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.425 -21.908 2.727 1.00 0.00 H new ATOM 508 N ARG A 37 -1.321 -16.761 -4.192 1.00 0.00 N ATOM 509 CA ARG A 37 -0.785 -15.478 -4.634 1.00 0.00 C ATOM 510 C ARG A 37 -1.039 -14.402 -3.587 1.00 0.00 C ATOM 511 O ARG A 37 -2.097 -14.366 -2.958 1.00 0.00 O ATOM 512 CB ARG A 37 -1.404 -15.050 -5.965 1.00 0.00 C ATOM 513 CG ARG A 37 -0.792 -13.777 -6.527 1.00 0.00 C ATOM 514 CD ARG A 37 -1.423 -13.388 -7.850 1.00 0.00 C ATOM 515 NE ARG A 37 -2.852 -13.125 -7.710 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.481 -12.107 -8.288 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.817 -11.255 -9.058 1.00 0.00 N ATOM 518 NH2 ARG A 37 -4.783 -11.945 -8.099 1.00 0.00 N ATOM 0 H ARG A 37 -2.226 -17.005 -4.594 1.00 0.00 H new ATOM 0 HA ARG A 37 0.289 -15.601 -4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.283 -15.855 -6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.475 -14.902 -5.829 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.919 -12.965 -5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.280 -13.918 -6.663 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.927 -12.501 -8.243 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.269 -14.187 -8.575 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.402 -13.762 -7.133 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.816 -11.379 -9.210 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.307 -10.476 -9.498 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.299 -12.600 -7.512 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.269 -11.165 -8.541 1.00 0.00 H new ATOM 532 N HIS A 38 -0.058 -13.523 -3.412 1.00 0.00 N ATOM 533 CA HIS A 38 -0.166 -12.438 -2.448 1.00 0.00 C ATOM 534 C HIS A 38 0.425 -11.153 -3.016 1.00 0.00 C ATOM 535 O HIS A 38 1.192 -11.186 -3.978 1.00 0.00 O ATOM 536 CB HIS A 38 0.543 -12.809 -1.145 1.00 0.00 C ATOM 537 CG HIS A 38 -0.003 -14.046 -0.501 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.245 -14.095 0.093 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.531 -15.282 -0.356 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.451 -15.304 0.583 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.389 -16.045 0.323 1.00 0.00 N ATOM 0 H HIS A 38 0.822 -13.542 -3.927 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.223 -12.272 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.605 -12.952 -1.346 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.460 -11.977 -0.445 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.499 -15.607 -0.708 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.337 -15.631 1.107 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.271 -17.024 0.584 1.00 0.00 H new ATOM 550 N HIS A 39 0.054 -10.025 -2.429 1.00 0.00 N ATOM 551 CA HIS A 39 0.542 -8.733 -2.898 1.00 0.00 C ATOM 552 C HIS A 39 1.124 -7.911 -1.761 1.00 0.00 C ATOM 553 O HIS A 39 0.627 -7.950 -0.635 1.00 0.00 O ATOM 554 CB HIS A 39 -0.593 -7.950 -3.558 1.00 0.00 C ATOM 555 CG HIS A 39 -1.271 -8.701 -4.657 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.528 -9.196 -4.753 1.00 0.00 N flip ATOM 557 CD2 HIS A 39 -0.640 -9.029 -5.836 1.00 0.00 C flip ATOM 558 CE1 HIS A 39 -2.630 -9.809 -5.976 1.00 0.00 C flip ATOM 559 NE2 HIS A 39 -1.478 -9.694 -6.611 1.00 0.00 N flip ATOM 0 H HIS A 39 -0.580 -9.976 -1.631 1.00 0.00 H new ATOM 0 HA HIS A 39 1.332 -8.924 -3.625 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.330 -7.685 -2.800 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.196 -7.016 -3.957 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.262 -9.126 -4.048 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.381 -8.781 -6.088 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.510 -10.305 -6.358 1.00 0.00 H new ATOM 568 N CYS A 40 2.155 -7.130 -2.070 1.00 0.00 N ATOM 569 CA CYS A 40 2.782 -6.254 -1.095 1.00 0.00 C ATOM 570 C CYS A 40 2.096 -4.892 -1.163 1.00 0.00 C ATOM 571 O CYS A 40 1.801 -4.390 -2.248 1.00 0.00 O ATOM 572 CB CYS A 40 4.277 -6.122 -1.398 1.00 0.00 C ATOM 573 SG CYS A 40 5.110 -4.844 -0.437 1.00 0.00 S ATOM 0 H CYS A 40 2.575 -7.089 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 40 2.677 -6.667 -0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.762 -7.079 -1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.405 -5.906 -2.459 1.00 0.00 H new ATOM 0 HG CYS A 40 6.214 -4.503 -1.033 1.00 0.00 H new ATOM 579 N ARG A 41 1.805 -4.316 -0.001 1.00 0.00 N ATOM 580 CA ARG A 41 1.106 -3.036 0.068 1.00 0.00 C ATOM 581 C ARG A 41 1.985 -1.859 -0.356 1.00 0.00 C ATOM 582 O ARG A 41 1.515 -0.725 -0.433 1.00 0.00 O ATOM 583 CB ARG A 41 0.580 -2.817 1.485 1.00 0.00 C ATOM 584 CG ARG A 41 -0.435 -1.698 1.591 1.00 0.00 C ATOM 585 CD ARG A 41 -1.722 -2.048 0.865 1.00 0.00 C ATOM 586 NE ARG A 41 -2.696 -0.966 0.933 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.338 -0.622 2.044 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.098 -1.263 3.181 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.217 0.369 2.020 1.00 0.00 N ATOM 0 H ARG A 41 2.042 -4.715 0.907 1.00 0.00 H new ATOM 0 HA ARG A 41 0.276 -3.079 -0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.127 -3.742 1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.419 -2.598 2.145 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.650 -1.498 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.016 -0.783 1.172 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.501 -2.272 -0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.151 -2.950 1.301 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.896 -0.444 0.080 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.418 -2.023 3.204 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.593 -0.995 4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.400 0.867 1.149 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.710 0.634 2.873 1.00 0.00 H new ATOM 603 N ASN A 42 3.253 -2.126 -0.629 1.00 0.00 N ATOM 604 CA ASN A 42 4.179 -1.076 -1.040 1.00 0.00 C ATOM 605 C ASN A 42 4.418 -1.084 -2.549 1.00 0.00 C ATOM 606 O ASN A 42 3.973 -0.181 -3.257 1.00 0.00 O ATOM 607 CB ASN A 42 5.508 -1.227 -0.297 1.00 0.00 C ATOM 608 CG ASN A 42 5.382 -0.875 1.168 1.00 0.00 C ATOM 609 OD1 ASN A 42 4.872 0.186 1.516 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.846 -1.763 2.036 1.00 0.00 N ATOM 0 H ASN A 42 3.666 -3.057 -0.574 1.00 0.00 H new ATOM 0 HA ASN A 42 3.725 -0.119 -0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.863 -2.253 -0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.257 -0.585 -0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.787 -1.577 3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.262 -2.632 1.703 1.00 0.00 H new ATOM 617 N CYS A 43 5.141 -2.085 -3.032 1.00 0.00 N ATOM 618 CA CYS A 43 5.459 -2.177 -4.454 1.00 0.00 C ATOM 619 C CYS A 43 4.271 -2.662 -5.282 1.00 0.00 C ATOM 620 O CYS A 43 4.188 -2.385 -6.478 1.00 0.00 O ATOM 621 CB CYS A 43 6.661 -3.098 -4.672 1.00 0.00 C ATOM 622 SG CYS A 43 6.385 -4.817 -4.178 1.00 0.00 S ATOM 0 H CYS A 43 5.518 -2.843 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 43 5.706 -1.171 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.934 -3.075 -5.727 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.511 -2.704 -4.114 1.00 0.00 H new ATOM 0 HG CYS A 43 6.913 -5.022 -3.008 1.00 0.00 H new ATOM 628 N GLY A 44 3.353 -3.375 -4.642 1.00 0.00 N ATOM 629 CA GLY A 44 2.183 -3.867 -5.348 1.00 0.00 C ATOM 630 C GLY A 44 2.497 -5.034 -6.263 1.00 0.00 C ATOM 631 O GLY A 44 1.752 -5.319 -7.198 1.00 0.00 O ATOM 0 H GLY A 44 3.396 -3.621 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.429 -4.172 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.751 -3.057 -5.935 1.00 0.00 H new ATOM 635 N TYR A 45 3.597 -5.717 -5.985 1.00 0.00 N ATOM 636 CA TYR A 45 4.000 -6.865 -6.785 1.00 0.00 C ATOM 637 C TYR A 45 3.586 -8.159 -6.102 1.00 0.00 C ATOM 638 O TYR A 45 3.311 -8.179 -4.903 1.00 0.00 O ATOM 639 CB TYR A 45 5.509 -6.860 -7.019 1.00 0.00 C ATOM 640 CG TYR A 45 6.014 -5.613 -7.708 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.358 -5.091 -8.816 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.149 -4.959 -7.250 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.820 -3.950 -9.446 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.617 -3.819 -7.873 1.00 0.00 C ATOM 645 CZ TYR A 45 6.950 -3.318 -8.970 1.00 0.00 C ATOM 646 OH TYR A 45 7.413 -2.181 -9.593 1.00 0.00 O ATOM 0 H TYR A 45 4.226 -5.497 -5.213 1.00 0.00 H new ATOM 0 HA TYR A 45 3.498 -6.797 -7.750 1.00 0.00 H new ATOM 0 HB2 TYR A 45 6.017 -6.965 -6.060 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.777 -7.730 -7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.473 -5.584 -9.191 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.676 -5.348 -6.391 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.299 -3.556 -10.306 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.502 -3.322 -7.502 1.00 0.00 H new ATOM 0 HH TYR A 45 8.217 -1.860 -9.133 1.00 0.00 H new ATOM 656 N VAL A 46 3.533 -9.232 -6.876 1.00 0.00 N ATOM 657 CA VAL A 46 3.142 -10.529 -6.337 1.00 0.00 C ATOM 658 C VAL A 46 4.295 -11.178 -5.579 1.00 0.00 C ATOM 659 O VAL A 46 5.406 -11.294 -6.096 1.00 0.00 O ATOM 660 CB VAL A 46 2.655 -11.488 -7.439 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.428 -12.878 -6.870 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.384 -10.956 -8.087 1.00 0.00 C ATOM 0 H VAL A 46 3.754 -9.233 -7.872 1.00 0.00 H new ATOM 0 HA VAL A 46 2.316 -10.344 -5.651 1.00 0.00 H new ATOM 0 HB VAL A 46 3.426 -11.554 -8.206 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.084 -13.544 -7.662 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.362 -13.259 -6.456 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.675 -12.831 -6.083 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.055 -11.647 -8.863 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.604 -10.860 -7.332 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.583 -9.980 -8.530 1.00 0.00 H new ATOM 672 N LEU A 47 4.019 -11.604 -4.351 1.00 0.00 N ATOM 673 CA LEU A 47 5.028 -12.250 -3.518 1.00 0.00 C ATOM 674 C LEU A 47 4.475 -13.535 -2.917 1.00 0.00 C ATOM 675 O LEU A 47 3.323 -13.581 -2.486 1.00 0.00 O ATOM 676 CB LEU A 47 5.466 -11.332 -2.367 1.00 0.00 C ATOM 677 CG LEU A 47 6.244 -10.069 -2.748 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.648 -10.412 -3.213 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.508 -9.275 -3.808 1.00 0.00 C ATOM 0 H LEU A 47 3.104 -11.514 -3.910 1.00 0.00 H new ATOM 0 HA LEU A 47 5.884 -12.469 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.575 -11.029 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.081 -11.916 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 47 6.325 -9.448 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.178 -9.497 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.182 -10.922 -2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.593 -11.064 -4.085 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.083 -8.384 -4.060 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.381 -9.889 -4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.530 -8.981 -3.428 1.00 0.00 H new ATOM 691 N CYS A 48 5.308 -14.565 -2.853 1.00 0.00 N ATOM 692 CA CYS A 48 4.897 -15.826 -2.255 1.00 0.00 C ATOM 693 C CYS A 48 4.969 -15.682 -0.740 1.00 0.00 C ATOM 694 O CYS A 48 5.359 -14.625 -0.244 1.00 0.00 O ATOM 695 CB CYS A 48 5.797 -16.973 -2.728 1.00 0.00 C ATOM 696 SG CYS A 48 7.416 -17.012 -1.927 1.00 0.00 S ATOM 0 H CYS A 48 6.265 -14.552 -3.205 1.00 0.00 H new ATOM 0 HA CYS A 48 3.878 -16.063 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.289 -17.920 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.938 -16.891 -3.806 1.00 0.00 H new ATOM 0 HG CYS A 48 8.280 -17.569 -2.723 1.00 0.00 H new ATOM 702 N GLY A 49 4.601 -16.716 0.007 1.00 0.00 N ATOM 703 CA GLY A 49 4.657 -16.607 1.451 1.00 0.00 C ATOM 704 C GLY A 49 6.038 -16.217 1.939 1.00 0.00 C ATOM 705 O GLY A 49 6.192 -15.263 2.701 1.00 0.00 O ATOM 0 H GLY A 49 4.271 -17.612 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.931 -15.866 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.370 -17.559 1.898 1.00 0.00 H new ATOM 709 N ASP A 50 7.042 -16.962 1.493 1.00 0.00 N ATOM 710 CA ASP A 50 8.429 -16.710 1.882 1.00 0.00 C ATOM 711 C ASP A 50 8.866 -15.276 1.598 1.00 0.00 C ATOM 712 O ASP A 50 9.661 -14.700 2.341 1.00 0.00 O ATOM 713 CB ASP A 50 9.368 -17.682 1.172 1.00 0.00 C ATOM 714 CG ASP A 50 9.283 -19.089 1.726 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.678 -19.269 2.805 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.820 -20.014 1.080 1.00 0.00 O ATOM 0 H ASP A 50 6.923 -17.751 0.858 1.00 0.00 H new ATOM 0 HA ASP A 50 8.484 -16.864 2.960 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.129 -17.700 0.109 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.393 -17.322 1.262 1.00 0.00 H new ATOM 721 N CYS A 51 8.355 -14.712 0.511 1.00 0.00 N ATOM 722 CA CYS A 51 8.708 -13.350 0.121 1.00 0.00 C ATOM 723 C CYS A 51 7.738 -12.324 0.701 1.00 0.00 C ATOM 724 O CYS A 51 7.915 -11.120 0.513 1.00 0.00 O ATOM 725 CB CYS A 51 8.751 -13.227 -1.403 1.00 0.00 C ATOM 726 SG CYS A 51 10.376 -13.576 -2.115 1.00 0.00 S ATOM 0 H CYS A 51 7.696 -15.174 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 51 9.697 -13.140 0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.021 -13.911 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.449 -12.219 -1.686 1.00 0.00 H new ATOM 0 HG CYS A 51 10.372 -14.763 -2.645 1.00 0.00 H new ATOM 732 N SER A 52 6.720 -12.799 1.413 1.00 0.00 N ATOM 733 CA SER A 52 5.732 -11.919 2.028 1.00 0.00 C ATOM 734 C SER A 52 5.508 -12.323 3.480 1.00 0.00 C ATOM 735 O SER A 52 4.426 -12.120 4.031 1.00 0.00 O ATOM 736 CB SER A 52 4.410 -11.982 1.264 1.00 0.00 C ATOM 737 OG SER A 52 3.770 -13.232 1.458 1.00 0.00 O ATOM 0 H SER A 52 6.558 -13.792 1.579 1.00 0.00 H new ATOM 0 HA SER A 52 6.108 -10.897 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.754 -11.178 1.598 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.592 -11.824 0.201 1.00 0.00 H new ATOM 0 HG SER A 52 4.198 -13.910 0.894 1.00 0.00 H new ATOM 743 N ARG A 53 6.539 -12.890 4.095 1.00 0.00 N ATOM 744 CA ARG A 53 6.457 -13.315 5.487 1.00 0.00 C ATOM 745 C ARG A 53 6.754 -12.160 6.438 1.00 0.00 C ATOM 746 O ARG A 53 6.430 -12.231 7.623 1.00 0.00 O ATOM 747 CB ARG A 53 7.428 -14.469 5.756 1.00 0.00 C ATOM 748 CG ARG A 53 6.827 -15.847 5.535 1.00 0.00 C ATOM 749 CD ARG A 53 5.730 -16.138 6.545 1.00 0.00 C ATOM 750 NE ARG A 53 5.199 -17.492 6.409 1.00 0.00 N ATOM 751 CZ ARG A 53 5.863 -18.586 6.762 1.00 0.00 C ATOM 752 NH1 ARG A 53 7.083 -18.491 7.273 1.00 0.00 N ATOM 753 NH2 ARG A 53 5.304 -19.777 6.606 1.00 0.00 N ATOM 0 H ARG A 53 7.441 -13.066 3.652 1.00 0.00 H new ATOM 0 HA ARG A 53 5.437 -13.656 5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.299 -14.356 5.110 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.783 -14.399 6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.421 -15.912 4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.608 -16.604 5.614 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.122 -16.003 7.553 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.921 -15.418 6.418 1.00 0.00 H new ATOM 0 HE ARG A 53 4.263 -17.603 6.020 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.514 -17.575 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.590 -19.334 7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.365 -19.852 6.215 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.813 -20.619 6.877 1.00 0.00 H new ATOM 767 N HIS A 54 7.380 -11.101 5.926 1.00 0.00 N ATOM 768 CA HIS A 54 7.719 -9.952 6.760 1.00 0.00 C ATOM 769 C HIS A 54 6.515 -9.050 6.981 1.00 0.00 C ATOM 770 O HIS A 54 5.505 -9.152 6.285 1.00 0.00 O ATOM 771 CB HIS A 54 8.844 -9.131 6.127 1.00 0.00 C ATOM 772 CG HIS A 54 10.179 -9.808 6.139 1.00 0.00 C ATOM 773 ND1 HIS A 54 11.043 -9.747 7.213 1.00 0.00 N ATOM 774 CD2 HIS A 54 10.807 -10.550 5.196 1.00 0.00 C ATOM 775 CE1 HIS A 54 12.143 -10.418 6.929 1.00 0.00 C ATOM 776 NE2 HIS A 54 12.025 -10.916 5.712 1.00 0.00 N ATOM 0 H HIS A 54 7.660 -11.016 4.949 1.00 0.00 H new ATOM 0 HA HIS A 54 8.050 -10.344 7.722 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.575 -8.901 5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.926 -8.181 6.655 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.421 -10.806 4.220 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.995 -10.539 7.581 1.00 0.00 H new ATOM 0 HE2 HIS A 54 12.726 -11.481 5.233 1.00 0.00 H new ATOM 785 N ARG A 55 6.645 -8.158 7.953 1.00 0.00 N ATOM 786 CA ARG A 55 5.586 -7.217 8.275 1.00 0.00 C ATOM 787 C ARG A 55 6.178 -5.852 8.621 1.00 0.00 C ATOM 788 O ARG A 55 7.150 -5.756 9.369 1.00 0.00 O ATOM 789 CB ARG A 55 4.746 -7.752 9.433 1.00 0.00 C ATOM 790 CG ARG A 55 4.126 -9.110 9.143 1.00 0.00 C ATOM 791 CD ARG A 55 3.242 -9.579 10.288 1.00 0.00 C ATOM 792 NE ARG A 55 2.802 -10.961 10.113 1.00 0.00 N ATOM 793 CZ ARG A 55 3.568 -12.015 10.377 1.00 0.00 C ATOM 794 NH1 ARG A 55 4.808 -11.841 10.813 1.00 0.00 N ATOM 795 NH2 ARG A 55 3.097 -13.244 10.205 1.00 0.00 N ATOM 0 H ARG A 55 7.479 -8.068 8.534 1.00 0.00 H new ATOM 0 HA ARG A 55 4.940 -7.098 7.405 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.371 -7.827 10.323 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.954 -7.038 9.659 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.537 -9.053 8.228 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.915 -9.841 8.969 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.788 -9.489 11.227 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.371 -8.928 10.362 1.00 0.00 H new ATOM 0 HE ARG A 55 1.856 -11.126 9.770 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.174 -10.898 10.946 1.00 0.00 H new ATOM 0 HH12 ARG A 55 5.396 -12.650 11.016 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.144 -13.383 9.869 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.688 -14.050 10.409 1.00 0.00 H new ATOM 809 N ALA A 56 5.588 -4.805 8.068 1.00 0.00 N ATOM 810 CA ALA A 56 6.068 -3.451 8.319 1.00 0.00 C ATOM 811 C ALA A 56 4.987 -2.415 8.057 1.00 0.00 C ATOM 812 O ALA A 56 4.097 -2.630 7.235 1.00 0.00 O ATOM 813 CB ALA A 56 7.293 -3.166 7.464 1.00 0.00 C ATOM 0 H ALA A 56 4.781 -4.863 7.446 1.00 0.00 H new ATOM 0 HA ALA A 56 6.341 -3.382 9.372 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.644 -2.153 7.658 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.082 -3.877 7.710 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.032 -3.264 6.410 1.00 0.00 H new ATOM 819 N ALA A 57 5.086 -1.276 8.732 1.00 0.00 N ATOM 820 CA ALA A 57 4.132 -0.193 8.545 1.00 0.00 C ATOM 821 C ALA A 57 4.582 0.677 7.381 1.00 0.00 C ATOM 822 O ALA A 57 5.760 0.676 7.022 1.00 0.00 O ATOM 823 CB ALA A 57 3.999 0.625 9.820 1.00 0.00 C ATOM 0 H ALA A 57 5.819 -1.080 9.414 1.00 0.00 H new ATOM 0 HA ALA A 57 3.151 -0.608 8.316 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.282 1.431 9.662 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.652 -0.017 10.630 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.968 1.049 10.083 1.00 0.00 H new ATOM 829 N ILE A 58 3.654 1.413 6.785 1.00 0.00 N ATOM 830 CA ILE A 58 3.972 2.275 5.657 1.00 0.00 C ATOM 831 C ILE A 58 3.334 3.651 5.837 1.00 0.00 C ATOM 832 O ILE A 58 2.292 3.946 5.253 1.00 0.00 O ATOM 833 CB ILE A 58 3.491 1.636 4.341 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.632 0.112 4.421 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.278 2.187 3.165 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.036 -0.622 3.239 1.00 0.00 C ATOM 0 H ILE A 58 2.673 1.430 7.065 1.00 0.00 H new ATOM 0 HA ILE A 58 5.054 2.397 5.613 1.00 0.00 H new ATOM 0 HB ILE A 58 2.440 1.883 4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.689 -0.142 4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.152 -0.240 5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.926 1.725 2.243 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.137 3.266 3.107 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.337 1.966 3.300 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.175 -1.695 3.369 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.971 -0.400 3.172 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.532 -0.300 2.323 1.00 0.00 H new ATOM 848 N PRO A 59 3.949 4.500 6.676 1.00 0.00 N ATOM 849 CA PRO A 59 3.443 5.846 6.974 1.00 0.00 C ATOM 850 C PRO A 59 3.440 6.789 5.775 1.00 0.00 C ATOM 851 O PRO A 59 2.814 7.849 5.823 1.00 0.00 O ATOM 852 CB PRO A 59 4.389 6.362 8.061 1.00 0.00 C ATOM 853 CG PRO A 59 5.629 5.552 7.906 1.00 0.00 C ATOM 854 CD PRO A 59 5.182 4.201 7.424 1.00 0.00 C ATOM 0 HA PRO A 59 2.397 5.804 7.278 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.593 7.425 7.935 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.956 6.236 9.054 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.311 6.015 7.193 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.164 5.472 8.852 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.934 3.731 6.790 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.994 3.520 8.254 1.00 0.00 H new ATOM 862 N MET A 60 4.102 6.405 4.688 1.00 0.00 N ATOM 863 CA MET A 60 4.114 7.240 3.493 1.00 0.00 C ATOM 864 C MET A 60 2.875 6.934 2.662 1.00 0.00 C ATOM 865 O MET A 60 2.257 7.824 2.078 1.00 0.00 O ATOM 866 CB MET A 60 5.382 6.975 2.674 1.00 0.00 C ATOM 867 CG MET A 60 6.672 7.223 3.444 1.00 0.00 C ATOM 868 SD MET A 60 6.766 8.888 4.136 1.00 0.00 S ATOM 869 CE MET A 60 6.714 9.890 2.650 1.00 0.00 C ATOM 0 H MET A 60 4.629 5.535 4.610 1.00 0.00 H new ATOM 0 HA MET A 60 4.108 8.291 3.782 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.370 5.942 2.326 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.371 7.610 1.788 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.754 6.494 4.250 1.00 0.00 H new ATOM 0 HG3 MET A 60 7.522 7.062 2.781 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.993 10.915 2.893 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.412 9.488 1.916 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.705 9.877 2.237 1.00 0.00 H new ATOM 879 N ARG A 61 2.525 5.655 2.633 1.00 0.00 N ATOM 880 CA ARG A 61 1.363 5.182 1.893 1.00 0.00 C ATOM 881 C ARG A 61 0.092 5.346 2.723 1.00 0.00 C ATOM 882 O ARG A 61 -1.001 4.981 2.289 1.00 0.00 O ATOM 883 CB ARG A 61 1.560 3.714 1.518 1.00 0.00 C ATOM 884 CG ARG A 61 2.884 3.449 0.821 1.00 0.00 C ATOM 885 CD ARG A 61 2.988 4.209 -0.490 1.00 0.00 C ATOM 886 NE ARG A 61 2.153 3.625 -1.534 1.00 0.00 N ATOM 887 CZ ARG A 61 2.389 3.777 -2.832 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.424 4.500 -3.241 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.591 3.208 -3.724 1.00 0.00 N ATOM 0 H ARG A 61 3.036 4.919 3.120 1.00 0.00 H new ATOM 0 HA ARG A 61 1.257 5.777 0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.502 3.104 2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.744 3.399 0.867 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.705 3.739 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.989 2.381 0.632 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.695 5.247 -0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.027 4.219 -0.821 1.00 0.00 H new ATOM 0 HE ARG A 61 1.345 3.070 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.040 4.940 -2.558 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.603 4.615 -4.238 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.794 2.652 -3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.774 3.326 -4.721 1.00 0.00 H new ATOM 903 N GLY A 62 0.251 5.906 3.919 1.00 0.00 N ATOM 904 CA GLY A 62 -0.882 6.123 4.798 1.00 0.00 C ATOM 905 C GLY A 62 -1.090 4.985 5.774 1.00 0.00 C ATOM 906 O GLY A 62 -2.104 4.934 6.471 1.00 0.00 O ATOM 0 H GLY A 62 1.148 6.214 4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.734 7.050 5.353 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.783 6.251 4.198 1.00 0.00 H new ATOM 910 N ILE A 63 -0.133 4.070 5.826 1.00 0.00 N ATOM 911 CA ILE A 63 -0.217 2.928 6.721 1.00 0.00 C ATOM 912 C ILE A 63 0.637 3.164 7.965 1.00 0.00 C ATOM 913 O ILE A 63 1.855 2.985 7.938 1.00 0.00 O ATOM 914 CB ILE A 63 0.259 1.659 5.991 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.567 1.453 4.718 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.169 0.445 6.900 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.028 0.442 3.764 1.00 0.00 C ATOM 0 H ILE A 63 0.713 4.098 5.256 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.254 2.798 7.030 1.00 0.00 H new ATOM 0 HB ILE A 63 1.305 1.785 5.713 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.571 1.131 4.995 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.669 2.408 4.203 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.511 -0.439 6.361 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.796 0.600 7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.865 0.301 7.214 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.612 0.350 2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.020 0.772 3.457 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.105 -0.525 4.260 1.00 0.00 H new ATOM 929 N THR A 64 -0.013 3.577 9.052 1.00 0.00 N ATOM 930 CA THR A 64 0.683 3.855 10.306 1.00 0.00 C ATOM 931 C THR A 64 0.875 2.593 11.138 1.00 0.00 C ATOM 932 O THR A 64 1.704 2.563 12.047 1.00 0.00 O ATOM 933 CB THR A 64 -0.084 4.901 11.113 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.401 4.456 11.385 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.187 6.238 10.413 1.00 0.00 C ATOM 0 H THR A 64 -1.021 3.726 9.089 1.00 0.00 H new ATOM 0 HA THR A 64 1.671 4.242 10.056 1.00 0.00 H new ATOM 0 HB THR A 64 0.486 5.033 12.032 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.876 5.138 11.904 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.743 6.935 11.040 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.813 6.632 10.232 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.705 6.112 9.462 1.00 0.00 H new ATOM 943 N GLU A 65 0.121 1.549 10.818 1.00 0.00 N ATOM 944 CA GLU A 65 0.232 0.285 11.530 1.00 0.00 C ATOM 945 C GLU A 65 1.018 -0.702 10.684 1.00 0.00 C ATOM 946 O GLU A 65 0.919 -0.686 9.459 1.00 0.00 O ATOM 947 CB GLU A 65 -1.155 -0.277 11.845 1.00 0.00 C ATOM 948 CG GLU A 65 -1.962 0.592 12.794 1.00 0.00 C ATOM 949 CD GLU A 65 -3.455 0.378 12.650 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.943 0.354 11.501 1.00 0.00 O ATOM 951 OE2 GLU A 65 -4.136 0.234 13.687 1.00 0.00 O ATOM 0 H GLU A 65 -0.573 1.554 10.071 1.00 0.00 H new ATOM 0 HA GLU A 65 0.754 0.451 12.472 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.710 -0.396 10.914 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.045 -1.270 12.280 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.665 0.376 13.820 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.729 1.640 12.608 1.00 0.00 H new ATOM 958 N PRO A 66 1.821 -1.570 11.308 1.00 0.00 N ATOM 959 CA PRO A 66 2.617 -2.537 10.565 1.00 0.00 C ATOM 960 C PRO A 66 1.743 -3.445 9.708 1.00 0.00 C ATOM 961 O PRO A 66 0.825 -4.097 10.203 1.00 0.00 O ATOM 962 CB PRO A 66 3.357 -3.330 11.648 1.00 0.00 C ATOM 963 CG PRO A 66 2.631 -3.036 12.922 1.00 0.00 C ATOM 964 CD PRO A 66 2.025 -1.669 12.759 1.00 0.00 C ATOM 0 HA PRO A 66 3.299 -2.056 9.864 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.348 -4.398 11.428 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.402 -3.026 11.712 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.860 -3.783 13.111 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.313 -3.060 13.772 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.087 -1.575 13.306 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.688 -0.887 13.128 1.00 0.00 H new ATOM 972 N GLU A 67 2.037 -3.467 8.412 1.00 0.00 N ATOM 973 CA GLU A 67 1.287 -4.275 7.459 1.00 0.00 C ATOM 974 C GLU A 67 2.220 -5.201 6.683 1.00 0.00 C ATOM 975 O GLU A 67 3.442 -5.058 6.743 1.00 0.00 O ATOM 976 CB GLU A 67 0.521 -3.368 6.493 1.00 0.00 C ATOM 977 CG GLU A 67 -0.498 -2.474 7.177 1.00 0.00 C ATOM 978 CD GLU A 67 -1.581 -3.265 7.883 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.729 -4.468 7.581 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.280 -2.683 8.738 1.00 0.00 O ATOM 0 H GLU A 67 2.797 -2.929 7.996 1.00 0.00 H new ATOM 0 HA GLU A 67 0.576 -4.890 8.011 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.233 -2.745 5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 67 0.011 -3.986 5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 67 0.010 -1.835 7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.956 -1.817 6.437 1.00 0.00 H new ATOM 987 N ARG A 68 1.639 -6.162 5.967 1.00 0.00 N ATOM 988 CA ARG A 68 2.419 -7.121 5.190 1.00 0.00 C ATOM 989 C ARG A 68 3.042 -6.480 3.955 1.00 0.00 C ATOM 990 O ARG A 68 2.404 -5.712 3.234 1.00 0.00 O ATOM 991 CB ARG A 68 1.546 -8.306 4.784 1.00 0.00 C ATOM 992 CG ARG A 68 0.413 -7.938 3.840 1.00 0.00 C ATOM 993 CD ARG A 68 -0.562 -9.093 3.675 1.00 0.00 C ATOM 994 NE ARG A 68 -1.584 -8.812 2.672 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.383 -9.741 2.155 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.281 -11.003 2.552 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.285 -9.409 1.243 1.00 0.00 N ATOM 0 H ARG A 68 0.630 -6.297 5.909 1.00 0.00 H new ATOM 0 HA ARG A 68 3.233 -7.472 5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.172 -9.061 4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.126 -8.760 5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.115 -7.065 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.821 -7.662 2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -0.014 -9.991 3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.041 -9.301 4.632 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.691 -7.850 2.350 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.589 -11.262 3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.895 -11.714 2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.367 -8.440 0.936 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.897 -10.123 0.848 1.00 0.00 H new ATOM 1011 N VAL A 69 4.299 -6.836 3.727 1.00 0.00 N ATOM 1012 CA VAL A 69 5.069 -6.348 2.591 1.00 0.00 C ATOM 1013 C VAL A 69 6.039 -7.422 2.115 1.00 0.00 C ATOM 1014 O VAL A 69 6.081 -8.520 2.672 1.00 0.00 O ATOM 1015 CB VAL A 69 5.873 -5.087 2.952 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.942 -3.956 3.356 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.877 -5.388 4.056 1.00 0.00 C ATOM 0 H VAL A 69 4.817 -7.476 4.329 1.00 0.00 H new ATOM 0 HA VAL A 69 4.360 -6.100 1.801 1.00 0.00 H new ATOM 0 HB VAL A 69 6.428 -4.768 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.530 -3.073 3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.273 -3.722 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.355 -4.260 4.223 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.435 -4.483 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.348 -5.735 4.944 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.567 -6.161 3.719 1.00 0.00 H new ATOM 1027 N CYS A 70 6.836 -7.094 1.104 1.00 0.00 N ATOM 1028 CA CYS A 70 7.829 -8.015 0.580 1.00 0.00 C ATOM 1029 C CYS A 70 9.181 -7.712 1.216 1.00 0.00 C ATOM 1030 O CYS A 70 9.244 -7.048 2.252 1.00 0.00 O ATOM 1031 CB CYS A 70 7.916 -7.918 -0.946 1.00 0.00 C ATOM 1032 SG CYS A 70 9.009 -6.616 -1.554 1.00 0.00 S ATOM 0 H CYS A 70 6.810 -6.191 0.631 1.00 0.00 H new ATOM 0 HA CYS A 70 7.533 -9.034 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.259 -8.875 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.915 -7.750 -1.344 1.00 0.00 H new ATOM 0 HG CYS A 70 8.335 -5.513 -1.692 1.00 0.00 H new ATOM 1038 N ASP A 71 10.255 -8.203 0.619 1.00 0.00 N ATOM 1039 CA ASP A 71 11.591 -7.977 1.171 1.00 0.00 C ATOM 1040 C ASP A 71 12.171 -6.617 0.771 1.00 0.00 C ATOM 1041 O ASP A 71 12.771 -5.934 1.601 1.00 0.00 O ATOM 1042 CB ASP A 71 12.541 -9.101 0.758 1.00 0.00 C ATOM 1043 CG ASP A 71 12.140 -10.437 1.353 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.231 -10.455 2.209 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.737 -11.463 0.965 1.00 0.00 O ATOM 0 H ASP A 71 10.235 -8.755 -0.238 1.00 0.00 H new ATOM 0 HA ASP A 71 11.487 -7.975 2.256 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.557 -9.180 -0.329 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.554 -8.853 1.075 1.00 0.00 H new ATOM 1050 N ALA A 72 12.009 -6.225 -0.487 1.00 0.00 N ATOM 1051 CA ALA A 72 12.542 -4.945 -0.950 1.00 0.00 C ATOM 1052 C ALA A 72 11.818 -3.765 -0.304 1.00 0.00 C ATOM 1053 O ALA A 72 12.450 -2.818 0.162 1.00 0.00 O ATOM 1054 CB ALA A 72 12.461 -4.850 -2.466 1.00 0.00 C ATOM 0 H ALA A 72 11.519 -6.766 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 72 13.588 -4.897 -0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.862 -3.891 -2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.042 -5.657 -2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.421 -4.934 -2.781 1.00 0.00 H new ATOM 1060 N CYS A 73 10.493 -3.833 -0.269 1.00 0.00 N ATOM 1061 CA CYS A 73 9.684 -2.776 0.327 1.00 0.00 C ATOM 1062 C CYS A 73 9.982 -2.650 1.815 1.00 0.00 C ATOM 1063 O CYS A 73 10.082 -1.543 2.345 1.00 0.00 O ATOM 1064 CB CYS A 73 8.201 -3.067 0.104 1.00 0.00 C ATOM 1065 SG CYS A 73 7.788 -3.402 -1.621 1.00 0.00 S ATOM 0 H CYS A 73 9.954 -4.612 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 73 9.934 -1.830 -0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.911 -3.924 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.615 -2.216 0.452 1.00 0.00 H new ATOM 0 HG CYS A 73 8.864 -3.742 -2.267 1.00 0.00 H new ATOM 1071 N TYR A 74 10.146 -3.782 2.485 1.00 0.00 N ATOM 1072 CA TYR A 74 10.462 -3.771 3.904 1.00 0.00 C ATOM 1073 C TYR A 74 11.745 -2.974 4.132 1.00 0.00 C ATOM 1074 O TYR A 74 11.871 -2.233 5.107 1.00 0.00 O ATOM 1075 CB TYR A 74 10.625 -5.202 4.431 1.00 0.00 C ATOM 1076 CG TYR A 74 10.893 -5.273 5.918 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.847 -5.290 6.835 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.191 -5.325 6.405 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.091 -5.355 8.193 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.444 -5.391 7.761 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.391 -5.405 8.650 1.00 0.00 C ATOM 1082 OH TYR A 74 11.640 -5.472 10.002 1.00 0.00 O ATOM 0 H TYR A 74 10.066 -4.711 2.072 1.00 0.00 H new ATOM 0 HA TYR A 74 9.643 -3.300 4.447 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.721 -5.768 4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.445 -5.685 3.899 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.828 -5.252 6.479 1.00 0.00 H new ATOM 0 HD2 TYR A 74 13.019 -5.314 5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.268 -5.367 8.893 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.461 -5.431 8.123 1.00 0.00 H new ATOM 0 HH TYR A 74 12.607 -5.502 10.155 1.00 0.00 H new ATOM 1092 N LEU A 75 12.693 -3.144 3.212 1.00 0.00 N ATOM 1093 CA LEU A 75 13.984 -2.460 3.276 1.00 0.00 C ATOM 1094 C LEU A 75 13.871 -0.969 2.970 1.00 0.00 C ATOM 1095 O LEU A 75 14.374 -0.133 3.722 1.00 0.00 O ATOM 1096 CB LEU A 75 14.964 -3.100 2.292 1.00 0.00 C ATOM 1097 CG LEU A 75 15.763 -4.284 2.839 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.303 -5.134 1.700 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.899 -3.797 3.723 1.00 0.00 C ATOM 0 H LEU A 75 12.589 -3.757 2.404 1.00 0.00 H new ATOM 0 HA LEU A 75 14.348 -2.564 4.298 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.408 -3.433 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.664 -2.336 1.954 1.00 0.00 H new ATOM 0 HG LEU A 75 15.096 -4.900 3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.869 -5.972 2.108 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.473 -5.513 1.103 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.955 -4.528 1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.457 -4.653 4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.565 -3.159 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.491 -3.229 4.559 1.00 0.00 H new ATOM 1111 N ALA A 76 13.237 -0.639 1.848 1.00 0.00 N ATOM 1112 CA ALA A 76 13.099 0.756 1.441 1.00 0.00 C ATOM 1113 C ALA A 76 12.435 1.585 2.534 1.00 0.00 C ATOM 1114 O ALA A 76 12.911 2.669 2.870 1.00 0.00 O ATOM 1115 CB ALA A 76 12.326 0.862 0.136 1.00 0.00 C ATOM 0 H ALA A 76 12.814 -1.312 1.209 1.00 0.00 H new ATOM 0 HA ALA A 76 14.099 1.159 1.279 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.235 1.910 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.856 0.318 -0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.332 0.434 0.266 1.00 0.00 H new ATOM 1121 N LEU A 77 11.357 1.068 3.111 1.00 0.00 N ATOM 1122 CA LEU A 77 10.678 1.778 4.186 1.00 0.00 C ATOM 1123 C LEU A 77 11.583 1.830 5.405 1.00 0.00 C ATOM 1124 O LEU A 77 11.679 2.847 6.092 1.00 0.00 O ATOM 1125 CB LEU A 77 9.360 1.094 4.545 1.00 0.00 C ATOM 1126 CG LEU A 77 8.305 1.104 3.439 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.139 0.207 3.812 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.818 2.523 3.184 1.00 0.00 C ATOM 0 H LEU A 77 10.939 0.173 2.857 1.00 0.00 H new ATOM 0 HA LEU A 77 10.454 2.790 3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.568 0.060 4.819 1.00 0.00 H new ATOM 0 HB3 LEU A 77 8.944 1.580 5.427 1.00 0.00 H new ATOM 0 HG LEU A 77 8.759 0.722 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.396 0.225 3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.495 -0.813 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.687 0.564 4.737 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.067 2.514 2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.379 2.927 4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.658 3.147 2.879 1.00 0.00 H new