USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=20 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 -149:sc= 1.56 USER MOD Set 1.2: A 43 CYS SG : rot -102:sc= -1.12 USER MOD Set 1.3: A 70 CYS SG : rot -65:sc= 2.12 USER MOD Set 1.4: A 73 CYS SG : rot -70:sc= -1.4 USER MOD Set 2.1: A 29 CYS SG : rot -100:sc= -1.42! USER MOD Set 2.2: A 48 CYS SG : rot -150:sc= -0.645 USER MOD Set 3.1: A 24 CYS SG : rot -143:sc= -0.826 USER MOD Set 3.2: A 27 CYS SG : rot 180:sc= -0.646 USER MOD Set 3.3: A 51 CYS SG : rot 101:sc= 1.55 USER MOD Single : A 25 ASN :FLIP amide:sc= -1.89 F(o=-3.2!,f=-1.9) 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 HE2:sc= -0.332 X(o=-0.33,f=-0.65) USER MOD Single : A 39 HIS : no HD1:sc= -0.0204 X(o=-0.02,f=-0.39) USER MOD Single : A 42 ASN : amide:sc= -17.8! C(o=-18!,f=-23!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -89:sc= 0.151 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.128 F(o=-0.48,f=0.13) USER MOD Single : A 60 MET CE :methyl 166:sc= 0 (180deg=-0.168) USER MOD Single : A 64 THR OG1 : rot 180:sc=0.000543 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.610 -12.417 -13.320 1.00 0.00 N ATOM 296 CA ALA A 21 3.661 -12.712 -12.353 1.00 0.00 C ATOM 297 C ALA A 21 3.644 -14.189 -11.969 1.00 0.00 C ATOM 298 O ALA A 21 3.218 -14.555 -10.875 1.00 0.00 O ATOM 299 CB ALA A 21 3.503 -11.842 -11.115 1.00 0.00 C ATOM 0 HA ALA A 21 4.622 -12.489 -12.816 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.295 -12.075 -10.403 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.567 -10.791 -11.398 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.534 -12.036 -10.655 1.00 0.00 H new ATOM 305 N PRO A 22 4.113 -15.056 -12.878 1.00 0.00 N ATOM 306 CA PRO A 22 4.160 -16.507 -12.652 1.00 0.00 C ATOM 307 C PRO A 22 5.232 -16.908 -11.644 1.00 0.00 C ATOM 308 O PRO A 22 5.254 -18.036 -11.151 1.00 0.00 O ATOM 309 CB PRO A 22 4.505 -17.060 -14.032 1.00 0.00 C ATOM 310 CG PRO A 22 5.264 -15.964 -14.692 1.00 0.00 C ATOM 311 CD PRO A 22 4.640 -14.687 -14.204 1.00 0.00 C ATOM 0 HA PRO A 22 3.225 -16.885 -12.238 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.103 -17.968 -13.958 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.606 -17.315 -14.594 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.321 -16.008 -14.431 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.200 -16.042 -15.777 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.371 -13.881 -14.137 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.849 -14.345 -14.871 1.00 0.00 H new ATOM 319 N ALA A 23 6.107 -15.962 -11.338 1.00 0.00 N ATOM 320 CA ALA A 23 7.183 -16.186 -10.380 1.00 0.00 C ATOM 321 C ALA A 23 7.291 -15.008 -9.419 1.00 0.00 C ATOM 322 O ALA A 23 6.850 -13.901 -9.735 1.00 0.00 O ATOM 323 CB ALA A 23 8.501 -16.407 -11.103 1.00 0.00 C ATOM 0 H ALA A 23 6.094 -15.025 -11.741 1.00 0.00 H new ATOM 0 HA ALA A 23 6.953 -17.082 -9.804 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.293 -16.573 -10.373 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.418 -17.278 -11.752 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.739 -15.529 -11.703 1.00 0.00 H new ATOM 329 N CYS A 24 7.859 -15.245 -8.242 1.00 0.00 N ATOM 330 CA CYS A 24 7.998 -14.198 -7.238 1.00 0.00 C ATOM 331 C CYS A 24 8.872 -13.056 -7.739 1.00 0.00 C ATOM 332 O CYS A 24 10.015 -13.261 -8.149 1.00 0.00 O ATOM 333 CB CYS A 24 8.590 -14.777 -5.956 1.00 0.00 C ATOM 334 SG CYS A 24 8.347 -13.733 -4.506 1.00 0.00 S ATOM 0 H CYS A 24 8.230 -16.152 -7.960 1.00 0.00 H new ATOM 0 HA CYS A 24 7.004 -13.799 -7.034 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.142 -15.753 -5.769 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.658 -14.939 -6.101 1.00 0.00 H new ATOM 0 HG CYS A 24 9.401 -13.792 -3.747 1.00 0.00 H new ATOM 340 N ASN A 25 8.324 -11.848 -7.687 1.00 0.00 N ATOM 341 CA ASN A 25 9.042 -10.656 -8.116 1.00 0.00 C ATOM 342 C ASN A 25 10.310 -10.458 -7.289 1.00 0.00 C ATOM 343 O ASN A 25 11.268 -9.835 -7.747 1.00 0.00 O ATOM 344 CB ASN A 25 8.138 -9.429 -7.997 1.00 0.00 C ATOM 345 CG ASN A 25 6.989 -9.464 -8.985 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.808 -9.832 -8.503 1.00 0.00 O flip ATOM 347 ND2 ASN A 25 7.162 -9.172 -10.169 1.00 0.00 N flip ATOM 0 H ASN A 25 7.378 -11.669 -7.349 1.00 0.00 H new ATOM 0 HA ASN A 25 9.332 -10.786 -9.159 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.741 -9.370 -6.984 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.729 -8.528 -8.162 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.087 -8.894 -10.496 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.380 -9.208 -10.823 1.00 0.00 H new ATOM 354 N GLY A 26 10.299 -10.968 -6.061 1.00 0.00 N ATOM 355 CA GLY A 26 11.446 -10.810 -5.184 1.00 0.00 C ATOM 356 C GLY A 26 12.476 -11.920 -5.308 1.00 0.00 C ATOM 357 O GLY A 26 13.657 -11.649 -5.522 1.00 0.00 O ATOM 0 H GLY A 26 9.519 -11.487 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.927 -9.856 -5.400 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.098 -10.765 -4.152 1.00 0.00 H new ATOM 361 N CYS A 27 12.045 -13.167 -5.136 1.00 0.00 N ATOM 362 CA CYS A 27 12.968 -14.299 -5.195 1.00 0.00 C ATOM 363 C CYS A 27 12.869 -15.077 -6.507 1.00 0.00 C ATOM 364 O CYS A 27 13.661 -15.988 -6.750 1.00 0.00 O ATOM 365 CB CYS A 27 12.723 -15.239 -4.014 1.00 0.00 C ATOM 366 SG CYS A 27 11.136 -16.104 -4.072 1.00 0.00 S ATOM 0 H CYS A 27 11.073 -13.419 -4.956 1.00 0.00 H new ATOM 0 HA CYS A 27 13.976 -13.888 -5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.525 -15.976 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.777 -14.664 -3.089 1.00 0.00 H new ATOM 0 HG CYS A 27 11.024 -16.875 -3.031 1.00 0.00 H new ATOM 372 N GLY A 28 11.922 -14.712 -7.362 1.00 0.00 N ATOM 373 CA GLY A 28 11.787 -15.389 -8.640 1.00 0.00 C ATOM 374 C GLY A 28 11.255 -16.806 -8.529 1.00 0.00 C ATOM 375 O GLY A 28 11.287 -17.557 -9.503 1.00 0.00 O ATOM 0 H GLY A 28 11.248 -13.964 -7.196 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.121 -14.810 -9.279 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.759 -15.413 -9.132 1.00 0.00 H new ATOM 379 N CYS A 29 10.758 -17.182 -7.355 1.00 0.00 N ATOM 380 CA CYS A 29 10.219 -18.526 -7.166 1.00 0.00 C ATOM 381 C CYS A 29 8.887 -18.673 -7.897 1.00 0.00 C ATOM 382 O CYS A 29 8.101 -17.730 -7.971 1.00 0.00 O ATOM 383 CB CYS A 29 10.049 -18.845 -5.680 1.00 0.00 C ATOM 384 SG CYS A 29 8.566 -18.130 -4.933 1.00 0.00 S ATOM 0 H CYS A 29 10.717 -16.585 -6.529 1.00 0.00 H new ATOM 0 HA CYS A 29 10.930 -19.238 -7.586 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.020 -19.927 -5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.924 -18.484 -5.140 1.00 0.00 H new ATOM 0 HG CYS A 29 8.886 -17.053 -4.279 1.00 0.00 H new ATOM 390 N VAL A 30 8.651 -19.855 -8.458 1.00 0.00 N ATOM 391 CA VAL A 30 7.425 -20.112 -9.208 1.00 0.00 C ATOM 392 C VAL A 30 6.249 -20.423 -8.291 1.00 0.00 C ATOM 393 O VAL A 30 6.381 -21.160 -7.314 1.00 0.00 O ATOM 394 CB VAL A 30 7.590 -21.283 -10.192 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.702 -21.082 -11.411 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.046 -21.449 -10.600 1.00 0.00 C ATOM 0 H VAL A 30 9.290 -20.648 -8.408 1.00 0.00 H new ATOM 0 HA VAL A 30 7.222 -19.195 -9.761 1.00 0.00 H new ATOM 0 HB VAL A 30 7.279 -22.199 -9.690 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.831 -21.919 -12.097 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.660 -21.027 -11.097 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.978 -20.155 -11.914 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.136 -22.283 -11.296 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.395 -20.536 -11.081 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.651 -21.647 -9.716 1.00 0.00 H new ATOM 406 N PHE A 31 5.096 -19.858 -8.625 1.00 0.00 N ATOM 407 CA PHE A 31 3.881 -20.071 -7.847 1.00 0.00 C ATOM 408 C PHE A 31 3.178 -21.348 -8.287 1.00 0.00 C ATOM 409 O PHE A 31 3.035 -21.623 -9.479 1.00 0.00 O ATOM 410 CB PHE A 31 2.939 -18.876 -7.994 1.00 0.00 C ATOM 411 CG PHE A 31 3.497 -17.612 -7.413 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.409 -17.362 -6.052 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.119 -16.678 -8.225 1.00 0.00 C ATOM 414 CE1 PHE A 31 3.931 -16.202 -5.514 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.643 -15.517 -7.692 1.00 0.00 C ATOM 416 CZ PHE A 31 4.548 -15.279 -6.335 1.00 0.00 C ATOM 0 H PHE A 31 4.976 -19.246 -9.432 1.00 0.00 H new ATOM 0 HA PHE A 31 4.160 -20.173 -6.798 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.724 -18.719 -9.051 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.992 -19.106 -7.506 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.928 -18.081 -5.406 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.195 -16.860 -9.287 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.857 -16.017 -4.453 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.126 -14.796 -8.335 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.956 -14.371 -5.916 1.00 0.00 H new ATOM 426 N THR A 32 2.741 -22.119 -7.302 1.00 0.00 N ATOM 427 CA THR A 32 2.046 -23.375 -7.554 1.00 0.00 C ATOM 428 C THR A 32 0.723 -23.422 -6.801 1.00 0.00 C ATOM 429 O THR A 32 0.452 -22.578 -5.946 1.00 0.00 O ATOM 430 CB THR A 32 2.923 -24.561 -7.151 1.00 0.00 C ATOM 431 OG1 THR A 32 3.058 -24.628 -5.744 1.00 0.00 O ATOM 432 CG2 THR A 32 4.314 -24.506 -7.749 1.00 0.00 C ATOM 0 H THR A 32 2.856 -21.895 -6.314 1.00 0.00 H new ATOM 0 HA THR A 32 1.837 -23.438 -8.622 1.00 0.00 H new ATOM 0 HB THR A 32 2.415 -25.444 -7.539 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.621 -25.394 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.884 -25.376 -7.424 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.243 -24.505 -8.837 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.817 -23.598 -7.417 1.00 0.00 H new ATOM 440 N THR A 33 -0.094 -24.417 -7.120 1.00 0.00 N ATOM 441 CA THR A 33 -1.389 -24.583 -6.471 1.00 0.00 C ATOM 442 C THR A 33 -1.267 -24.446 -4.958 1.00 0.00 C ATOM 443 O THR A 33 -2.101 -23.806 -4.320 1.00 0.00 O ATOM 444 CB THR A 33 -1.980 -25.951 -6.819 1.00 0.00 C ATOM 445 OG1 THR A 33 -2.056 -26.121 -8.224 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.366 -26.164 -6.252 1.00 0.00 C ATOM 0 H THR A 33 0.117 -25.123 -7.825 1.00 0.00 H new ATOM 0 HA THR A 33 -2.051 -23.798 -6.835 1.00 0.00 H new ATOM 0 HB THR A 33 -1.307 -26.681 -6.370 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.435 -27.002 -8.427 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.727 -27.153 -6.535 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.330 -26.088 -5.165 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.041 -25.405 -6.646 1.00 0.00 H new ATOM 454 N THR A 34 -0.232 -25.048 -4.382 1.00 0.00 N ATOM 455 CA THR A 34 -0.032 -24.977 -2.939 1.00 0.00 C ATOM 456 C THR A 34 0.291 -23.554 -2.495 1.00 0.00 C ATOM 457 O THR A 34 -0.146 -23.124 -1.428 1.00 0.00 O ATOM 458 CB THR A 34 1.069 -25.937 -2.491 1.00 0.00 C ATOM 459 OG1 THR A 34 0.767 -27.265 -2.879 1.00 0.00 O ATOM 460 CG2 THR A 34 1.293 -25.931 -0.993 1.00 0.00 C ATOM 0 H THR A 34 0.474 -25.585 -4.885 1.00 0.00 H new ATOM 0 HA THR A 34 -0.966 -25.278 -2.463 1.00 0.00 H new ATOM 0 HB THR A 34 1.978 -25.584 -2.979 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.485 -27.863 -2.584 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.087 -26.634 -0.741 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.579 -24.929 -0.672 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.374 -26.225 -0.486 1.00 0.00 H new ATOM 468 N VAL A 35 1.056 -22.819 -3.297 1.00 0.00 N ATOM 469 CA VAL A 35 1.411 -21.453 -2.939 1.00 0.00 C ATOM 470 C VAL A 35 0.385 -20.457 -3.454 1.00 0.00 C ATOM 471 O VAL A 35 0.240 -20.253 -4.660 1.00 0.00 O ATOM 472 CB VAL A 35 2.790 -21.051 -3.491 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.076 -19.587 -3.193 1.00 0.00 C ATOM 474 CG2 VAL A 35 3.883 -21.936 -2.917 1.00 0.00 C ATOM 0 H VAL A 35 1.437 -23.142 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 35 1.437 -21.428 -1.850 1.00 0.00 H new ATOM 0 HB VAL A 35 2.777 -21.188 -4.572 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.055 -19.319 -3.590 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.313 -18.965 -3.660 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.066 -19.426 -2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.848 -21.632 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.898 -21.838 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.688 -22.975 -3.184 1.00 0.00 H new ATOM 484 N ARG A 36 -0.308 -19.832 -2.520 1.00 0.00 N ATOM 485 CA ARG A 36 -1.316 -18.833 -2.843 1.00 0.00 C ATOM 486 C ARG A 36 -0.656 -17.531 -3.279 1.00 0.00 C ATOM 487 O ARG A 36 0.427 -17.184 -2.808 1.00 0.00 O ATOM 488 CB ARG A 36 -2.223 -18.583 -1.635 1.00 0.00 C ATOM 489 CG ARG A 36 -3.027 -19.802 -1.218 1.00 0.00 C ATOM 490 CD ARG A 36 -3.978 -19.481 -0.076 1.00 0.00 C ATOM 491 NE ARG A 36 -4.586 -20.685 0.485 1.00 0.00 N ATOM 492 CZ ARG A 36 -3.946 -21.520 1.298 1.00 0.00 C ATOM 493 NH1 ARG A 36 -2.687 -21.281 1.640 1.00 0.00 N ATOM 494 NH2 ARG A 36 -4.564 -22.594 1.770 1.00 0.00 N ATOM 0 H ARG A 36 -0.191 -20.000 -1.521 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.922 -19.210 -3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.612 -18.255 -0.794 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.908 -17.768 -1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.594 -20.174 -2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.349 -20.599 -0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.438 -18.949 0.707 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.761 -18.812 -0.433 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.553 -20.896 0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.208 -20.456 1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.197 -21.923 2.264 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.532 -22.781 1.509 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.071 -23.233 2.394 1.00 0.00 H new ATOM 508 N ARG A 37 -1.320 -16.807 -4.173 1.00 0.00 N ATOM 509 CA ARG A 37 -0.799 -15.538 -4.661 1.00 0.00 C ATOM 510 C ARG A 37 -1.045 -14.435 -3.640 1.00 0.00 C ATOM 511 O ARG A 37 -2.093 -14.396 -2.994 1.00 0.00 O ATOM 512 CB ARG A 37 -1.447 -15.172 -5.997 1.00 0.00 C ATOM 513 CG ARG A 37 -0.943 -13.860 -6.573 1.00 0.00 C ATOM 514 CD ARG A 37 -1.509 -13.601 -7.958 1.00 0.00 C ATOM 515 NE ARG A 37 -2.961 -13.435 -7.934 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.608 -12.420 -8.506 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.942 -11.466 -9.148 1.00 0.00 N ATOM 518 NH2 ARG A 37 -4.932 -12.358 -8.434 1.00 0.00 N ATOM 0 H ARG A 37 -2.218 -17.077 -4.573 1.00 0.00 H new ATOM 0 HA ARG A 37 0.275 -15.643 -4.811 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.259 -15.971 -6.714 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.527 -15.111 -5.864 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.218 -13.041 -5.908 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.146 -13.878 -6.622 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.049 -12.706 -8.376 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.250 -14.430 -8.616 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.514 -14.141 -7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.924 -11.506 -9.207 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.448 -10.694 -9.582 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.451 -13.086 -7.942 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.431 -11.583 -8.871 1.00 0.00 H new ATOM 532 N HIS A 38 -0.073 -13.543 -3.495 1.00 0.00 N ATOM 533 CA HIS A 38 -0.186 -12.444 -2.547 1.00 0.00 C ATOM 534 C HIS A 38 0.426 -11.165 -3.110 1.00 0.00 C ATOM 535 O HIS A 38 1.181 -11.206 -4.079 1.00 0.00 O ATOM 536 CB HIS A 38 0.491 -12.815 -1.226 1.00 0.00 C ATOM 537 CG HIS A 38 -0.095 -14.031 -0.577 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.322 -14.032 0.052 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.383 -15.294 -0.466 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.573 -15.241 0.522 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.556 -16.025 0.220 1.00 0.00 N ATOM 0 H HIS A 38 0.801 -13.560 -4.021 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.245 -12.261 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.553 -12.984 -1.406 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.414 -11.973 -0.538 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -1.940 -13.225 0.141 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.326 -15.658 -0.846 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.460 -15.537 1.062 1.00 0.00 H new ATOM 550 N HIS A 39 0.084 -10.033 -2.508 1.00 0.00 N ATOM 551 CA HIS A 39 0.592 -8.745 -2.971 1.00 0.00 C ATOM 552 C HIS A 39 1.172 -7.920 -1.831 1.00 0.00 C ATOM 553 O HIS A 39 0.684 -7.970 -0.703 1.00 0.00 O ATOM 554 CB HIS A 39 -0.527 -7.953 -3.650 1.00 0.00 C ATOM 555 CG HIS A 39 -1.043 -8.593 -4.900 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.075 -9.507 -4.909 1.00 0.00 N ATOM 557 CD2 HIS A 39 -0.665 -8.444 -6.193 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.309 -9.893 -6.150 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.469 -9.262 -6.948 1.00 0.00 N ATOM 0 H HIS A 39 -0.539 -9.979 -1.702 1.00 0.00 H new ATOM 0 HA HIS A 39 1.392 -8.948 -3.683 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.352 -7.831 -2.948 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.161 -6.954 -3.888 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.122 -7.802 -6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.060 -10.604 -6.459 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.424 -9.365 -7.962 1.00 0.00 H new ATOM 568 N CYS A 40 2.195 -7.128 -2.145 1.00 0.00 N ATOM 569 CA CYS A 40 2.830 -6.243 -1.178 1.00 0.00 C ATOM 570 C CYS A 40 2.123 -4.888 -1.224 1.00 0.00 C ATOM 571 O CYS A 40 1.784 -4.390 -2.298 1.00 0.00 O ATOM 572 CB CYS A 40 4.319 -6.096 -1.514 1.00 0.00 C ATOM 573 SG CYS A 40 5.160 -4.770 -0.623 1.00 0.00 S ATOM 0 H CYS A 40 2.605 -7.084 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 40 2.750 -6.655 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.822 -7.038 -1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.421 -5.919 -2.585 1.00 0.00 H new ATOM 0 HG CYS A 40 6.114 -4.288 -1.362 1.00 0.00 H new ATOM 579 N ARG A 41 1.862 -4.322 -0.048 1.00 0.00 N ATOM 580 CA ARG A 41 1.147 -3.049 0.064 1.00 0.00 C ATOM 581 C ARG A 41 1.973 -1.858 -0.425 1.00 0.00 C ATOM 582 O ARG A 41 1.465 -0.740 -0.507 1.00 0.00 O ATOM 583 CB ARG A 41 0.730 -2.820 1.518 1.00 0.00 C ATOM 584 CG ARG A 41 -0.203 -3.890 2.065 1.00 0.00 C ATOM 585 CD ARG A 41 -0.634 -3.577 3.489 1.00 0.00 C ATOM 586 NE ARG A 41 -1.296 -4.714 4.126 1.00 0.00 N ATOM 587 CZ ARG A 41 -2.610 -4.927 4.085 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.405 -4.085 3.442 1.00 0.00 N ATOM 589 NH2 ARG A 41 -3.129 -5.985 4.691 1.00 0.00 N ATOM 0 H ARG A 41 2.136 -4.727 0.847 1.00 0.00 H new ATOM 0 HA ARG A 41 0.270 -3.117 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.624 -2.778 2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.241 -1.849 1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.083 -3.969 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.297 -4.858 2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.238 -3.290 4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.310 -2.722 3.483 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.717 -5.384 4.632 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.012 -3.268 2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.411 -4.254 3.414 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.522 -6.636 5.189 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.135 -6.148 4.660 1.00 0.00 H new ATOM 603 N ASN A 42 3.237 -2.092 -0.741 1.00 0.00 N ATOM 604 CA ASN A 42 4.117 -1.024 -1.211 1.00 0.00 C ATOM 605 C ASN A 42 4.332 -1.067 -2.721 1.00 0.00 C ATOM 606 O ASN A 42 3.872 -0.187 -3.449 1.00 0.00 O ATOM 607 CB ASN A 42 5.468 -1.102 -0.500 1.00 0.00 C ATOM 608 CG ASN A 42 5.505 -0.259 0.749 1.00 0.00 C ATOM 609 OD1 ASN A 42 4.473 0.024 1.344 1.00 0.00 O ATOM 610 ND2 ASN A 42 6.700 0.158 1.142 1.00 0.00 N ATOM 0 H ASN A 42 3.680 -3.009 -0.682 1.00 0.00 H new ATOM 0 HA ASN A 42 3.625 -0.081 -0.975 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.681 -2.139 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.254 -0.774 -1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 42 6.788 0.741 1.974 1.00 0.00 H new ATOM 0 HD22 ASN A 42 7.531 -0.105 0.613 1.00 0.00 H new ATOM 617 N CYS A 43 5.064 -2.074 -3.179 1.00 0.00 N ATOM 618 CA CYS A 43 5.375 -2.210 -4.596 1.00 0.00 C ATOM 619 C CYS A 43 4.176 -2.702 -5.401 1.00 0.00 C ATOM 620 O CYS A 43 4.071 -2.435 -6.597 1.00 0.00 O ATOM 621 CB CYS A 43 6.558 -3.162 -4.783 1.00 0.00 C ATOM 622 SG CYS A 43 6.288 -4.817 -4.108 1.00 0.00 S ATOM 0 H CYS A 43 5.454 -2.809 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 43 5.638 -1.221 -4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.777 -3.247 -5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.438 -2.727 -4.310 1.00 0.00 H new ATOM 0 HG CYS A 43 6.917 -4.932 -2.976 1.00 0.00 H new ATOM 628 N GLY A 44 3.273 -3.414 -4.740 1.00 0.00 N ATOM 629 CA GLY A 44 2.095 -3.919 -5.419 1.00 0.00 C ATOM 630 C GLY A 44 2.407 -5.101 -6.314 1.00 0.00 C ATOM 631 O GLY A 44 1.642 -5.420 -7.222 1.00 0.00 O ATOM 0 H GLY A 44 3.334 -3.650 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.351 -4.213 -4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.653 -3.121 -6.016 1.00 0.00 H new ATOM 635 N TYR A 45 3.532 -5.755 -6.052 1.00 0.00 N ATOM 636 CA TYR A 45 3.942 -6.912 -6.836 1.00 0.00 C ATOM 637 C TYR A 45 3.543 -8.203 -6.137 1.00 0.00 C ATOM 638 O TYR A 45 3.271 -8.213 -4.937 1.00 0.00 O ATOM 639 CB TYR A 45 5.452 -6.900 -7.080 1.00 0.00 C ATOM 640 CG TYR A 45 5.954 -5.654 -7.777 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.256 -5.103 -8.845 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.125 -5.031 -7.367 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.715 -3.965 -9.485 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.589 -3.894 -8.002 1.00 0.00 C ATOM 645 CZ TYR A 45 6.881 -3.366 -9.059 1.00 0.00 C ATOM 646 OH TYR A 45 7.341 -2.237 -9.693 1.00 0.00 O ATOM 0 H TYR A 45 4.176 -5.503 -5.302 1.00 0.00 H new ATOM 0 HA TYR A 45 3.433 -6.859 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.965 -7.000 -6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.720 -7.771 -7.678 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.342 -5.570 -9.181 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.683 -5.441 -6.538 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.162 -3.548 -10.314 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.502 -3.422 -7.671 1.00 0.00 H new ATOM 0 HH TYR A 45 8.173 -1.940 -9.270 1.00 0.00 H new ATOM 656 N VAL A 46 3.503 -9.285 -6.898 1.00 0.00 N ATOM 657 CA VAL A 46 3.128 -10.577 -6.345 1.00 0.00 C ATOM 658 C VAL A 46 4.288 -11.204 -5.581 1.00 0.00 C ATOM 659 O VAL A 46 5.400 -11.316 -6.098 1.00 0.00 O ATOM 660 CB VAL A 46 2.652 -11.555 -7.429 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.354 -12.915 -6.814 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.428 -11.006 -8.146 1.00 0.00 C ATOM 0 H VAL A 46 3.724 -9.295 -7.894 1.00 0.00 H new ATOM 0 HA VAL A 46 2.300 -10.390 -5.662 1.00 0.00 H new ATOM 0 HB VAL A 46 3.447 -11.675 -8.165 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.017 -13.600 -7.592 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.257 -13.310 -6.349 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.574 -12.810 -6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.106 -11.713 -8.910 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.622 -10.856 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.677 -10.054 -8.615 1.00 0.00 H new ATOM 672 N LEU A 47 4.016 -11.621 -4.350 1.00 0.00 N ATOM 673 CA LEU A 47 5.030 -12.250 -3.512 1.00 0.00 C ATOM 674 C LEU A 47 4.502 -13.543 -2.908 1.00 0.00 C ATOM 675 O LEU A 47 3.355 -13.610 -2.465 1.00 0.00 O ATOM 676 CB LEU A 47 5.452 -11.320 -2.365 1.00 0.00 C ATOM 677 CG LEU A 47 6.256 -10.076 -2.749 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.655 -10.456 -3.195 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.547 -9.278 -3.826 1.00 0.00 C ATOM 0 H LEU A 47 3.100 -11.535 -3.909 1.00 0.00 H new ATOM 0 HA LEU A 47 5.889 -12.460 -4.149 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.553 -10.996 -1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.042 -11.901 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 47 6.339 -9.445 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.208 -9.556 -3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.169 -10.969 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.594 -11.116 -4.060 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.141 -8.400 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.419 -9.898 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.570 -8.962 -3.461 1.00 0.00 H new ATOM 691 N CYS A 48 5.357 -14.554 -2.849 1.00 0.00 N ATOM 692 CA CYS A 48 4.981 -15.823 -2.247 1.00 0.00 C ATOM 693 C CYS A 48 5.049 -15.674 -0.735 1.00 0.00 C ATOM 694 O CYS A 48 5.504 -14.643 -0.242 1.00 0.00 O ATOM 695 CB CYS A 48 5.907 -16.948 -2.720 1.00 0.00 C ATOM 696 SG CYS A 48 7.387 -17.160 -1.702 1.00 0.00 S ATOM 0 H CYS A 48 6.311 -14.520 -3.209 1.00 0.00 H new ATOM 0 HA CYS A 48 3.968 -16.087 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.349 -17.884 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.211 -16.747 -3.747 1.00 0.00 H new ATOM 0 HG CYS A 48 8.361 -17.603 -2.440 1.00 0.00 H new ATOM 702 N GLY A 49 4.597 -16.672 0.012 1.00 0.00 N ATOM 703 CA GLY A 49 4.636 -16.560 1.454 1.00 0.00 C ATOM 704 C GLY A 49 6.005 -16.158 1.961 1.00 0.00 C ATOM 705 O GLY A 49 6.135 -15.202 2.722 1.00 0.00 O ATOM 0 H GLY A 49 4.210 -17.544 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.900 -15.825 1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.352 -17.514 1.898 1.00 0.00 H new ATOM 709 N ASP A 50 7.025 -16.899 1.537 1.00 0.00 N ATOM 710 CA ASP A 50 8.405 -16.640 1.952 1.00 0.00 C ATOM 711 C ASP A 50 8.860 -15.215 1.650 1.00 0.00 C ATOM 712 O ASP A 50 9.632 -14.627 2.407 1.00 0.00 O ATOM 713 CB ASP A 50 9.358 -17.638 1.295 1.00 0.00 C ATOM 714 CG ASP A 50 9.287 -19.012 1.929 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.627 -19.146 2.981 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.892 -19.954 1.376 1.00 0.00 O ATOM 0 H ASP A 50 6.923 -17.690 0.901 1.00 0.00 H new ATOM 0 HA ASP A 50 8.430 -16.763 3.035 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.120 -17.718 0.234 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.378 -17.261 1.365 1.00 0.00 H new ATOM 721 N CYS A 51 8.384 -14.667 0.541 1.00 0.00 N ATOM 722 CA CYS A 51 8.750 -13.312 0.144 1.00 0.00 C ATOM 723 C CYS A 51 7.786 -12.286 0.726 1.00 0.00 C ATOM 724 O CYS A 51 7.957 -11.082 0.536 1.00 0.00 O ATOM 725 CB CYS A 51 8.801 -13.193 -1.379 1.00 0.00 C ATOM 726 SG CYS A 51 10.429 -13.557 -2.080 1.00 0.00 S ATOM 0 H CYS A 51 7.745 -15.137 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 51 9.743 -13.105 0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.068 -13.873 -1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.509 -12.183 -1.666 1.00 0.00 H new ATOM 0 HG CYS A 51 10.434 -14.765 -2.560 1.00 0.00 H new ATOM 732 N SER A 52 6.783 -12.770 1.453 1.00 0.00 N ATOM 733 CA SER A 52 5.798 -11.904 2.087 1.00 0.00 C ATOM 734 C SER A 52 5.618 -12.315 3.544 1.00 0.00 C ATOM 735 O SER A 52 4.571 -12.074 4.144 1.00 0.00 O ATOM 736 CB SER A 52 4.460 -11.989 1.349 1.00 0.00 C ATOM 737 OG SER A 52 3.763 -13.173 1.694 1.00 0.00 O ATOM 0 H SER A 52 6.632 -13.765 1.617 1.00 0.00 H new ATOM 0 HA SER A 52 6.152 -10.874 2.044 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.850 -11.119 1.594 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.632 -11.965 0.273 1.00 0.00 H new ATOM 0 HG SER A 52 4.022 -13.895 1.084 1.00 0.00 H new ATOM 743 N ARG A 53 6.656 -12.928 4.107 1.00 0.00 N ATOM 744 CA ARG A 53 6.624 -13.362 5.498 1.00 0.00 C ATOM 745 C ARG A 53 6.916 -12.200 6.442 1.00 0.00 C ATOM 746 O ARG A 53 6.604 -12.270 7.631 1.00 0.00 O ATOM 747 CB ARG A 53 7.627 -14.496 5.744 1.00 0.00 C ATOM 748 CG ARG A 53 7.212 -15.834 5.159 1.00 0.00 C ATOM 749 CD ARG A 53 8.149 -16.949 5.599 1.00 0.00 C ATOM 750 NE ARG A 53 8.078 -17.185 7.039 1.00 0.00 N ATOM 751 CZ ARG A 53 8.958 -17.921 7.710 1.00 0.00 C ATOM 752 NH1 ARG A 53 9.966 -18.500 7.071 1.00 0.00 N ATOM 753 NH2 ARG A 53 8.829 -18.081 9.021 1.00 0.00 N ATOM 0 H ARG A 53 7.528 -13.135 3.621 1.00 0.00 H new ATOM 0 HA ARG A 53 5.619 -13.733 5.701 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.591 -14.211 5.322 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.771 -14.611 6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.194 -16.069 5.470 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.206 -15.770 4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.896 -17.867 5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.172 -16.693 5.323 1.00 0.00 H new ATOM 0 HE ARG A 53 7.310 -16.761 7.559 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.067 -18.381 6.063 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.640 -19.064 7.588 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.054 -17.639 9.515 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.505 -18.646 9.535 1.00 0.00 H new ATOM 767 N HIS A 54 7.525 -11.135 5.922 1.00 0.00 N ATOM 768 CA HIS A 54 7.857 -9.980 6.751 1.00 0.00 C ATOM 769 C HIS A 54 6.640 -9.105 7.006 1.00 0.00 C ATOM 770 O HIS A 54 5.620 -9.216 6.324 1.00 0.00 O ATOM 771 CB HIS A 54 8.950 -9.133 6.097 1.00 0.00 C ATOM 772 CG HIS A 54 10.301 -9.773 6.116 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.955 -10.493 5.175 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 11.149 -9.706 7.202 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 12.174 -10.841 5.704 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.266 -10.354 6.927 1.00 0.00 N flip ATOM 0 H HIS A 54 7.795 -11.049 4.942 1.00 0.00 H new ATOM 0 HA HIS A 54 8.217 -10.369 7.703 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.669 -8.929 5.064 1.00 0.00 H new ATOM 0 HB3 HIS A 54 9.006 -8.172 6.608 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.608 -10.733 4.246 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.933 -9.202 8.132 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.934 -11.420 5.200 1.00 0.00 H new ATOM 785 N ARG A 55 6.769 -8.224 7.990 1.00 0.00 N ATOM 786 CA ARG A 55 5.698 -7.309 8.344 1.00 0.00 C ATOM 787 C ARG A 55 6.268 -5.934 8.693 1.00 0.00 C ATOM 788 O ARG A 55 7.256 -5.827 9.422 1.00 0.00 O ATOM 789 CB ARG A 55 4.889 -7.871 9.512 1.00 0.00 C ATOM 790 CG ARG A 55 4.304 -9.245 9.227 1.00 0.00 C ATOM 791 CD ARG A 55 3.424 -9.724 10.369 1.00 0.00 C ATOM 792 NE ARG A 55 4.121 -9.685 11.650 1.00 0.00 N ATOM 793 CZ ARG A 55 5.118 -10.505 11.974 1.00 0.00 C ATOM 794 NH1 ARG A 55 5.520 -11.435 11.116 1.00 0.00 N ATOM 795 NH2 ARG A 55 5.709 -10.399 13.156 1.00 0.00 N ATOM 0 H ARG A 55 7.610 -8.126 8.558 1.00 0.00 H new ATOM 0 HA ARG A 55 5.034 -7.196 7.487 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.528 -7.931 10.393 1.00 0.00 H new ATOM 0 HB3 ARG A 55 4.080 -7.181 9.751 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.720 -9.209 8.307 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.112 -9.959 9.065 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.530 -9.102 10.423 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.092 -10.742 10.168 1.00 0.00 H new ATOM 0 HE ARG A 55 3.828 -8.990 12.336 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.065 -11.522 10.207 1.00 0.00 H new ATOM 0 HH12 ARG A 55 6.284 -12.063 11.365 1.00 0.00 H new ATOM 0 HH21 ARG A 55 5.400 -9.688 13.819 1.00 0.00 H new ATOM 0 HH22 ARG A 55 6.473 -11.028 13.403 1.00 0.00 H new ATOM 809 N ALA A 56 5.649 -4.891 8.167 1.00 0.00 N ATOM 810 CA ALA A 56 6.110 -3.530 8.428 1.00 0.00 C ATOM 811 C ALA A 56 5.028 -2.502 8.140 1.00 0.00 C ATOM 812 O ALA A 56 4.151 -2.730 7.308 1.00 0.00 O ATOM 813 CB ALA A 56 7.354 -3.231 7.603 1.00 0.00 C ATOM 0 H ALA A 56 4.831 -4.955 7.560 1.00 0.00 H new ATOM 0 HA ALA A 56 6.355 -3.461 9.488 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.689 -2.214 7.805 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.144 -3.933 7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.121 -3.332 6.543 1.00 0.00 H new ATOM 819 N ALA A 57 5.109 -1.355 8.806 1.00 0.00 N ATOM 820 CA ALA A 57 4.150 -0.282 8.589 1.00 0.00 C ATOM 821 C ALA A 57 4.590 0.554 7.399 1.00 0.00 C ATOM 822 O ALA A 57 5.766 0.554 7.035 1.00 0.00 O ATOM 823 CB ALA A 57 4.013 0.580 9.833 1.00 0.00 C ATOM 0 H ALA A 57 5.828 -1.146 9.499 1.00 0.00 H new ATOM 0 HA ALA A 57 3.172 -0.715 8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.291 1.375 9.647 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.670 -0.034 10.665 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.980 1.018 10.080 1.00 0.00 H new ATOM 829 N ILE A 58 3.654 1.265 6.790 1.00 0.00 N ATOM 830 CA ILE A 58 3.957 2.100 5.642 1.00 0.00 C ATOM 831 C ILE A 58 3.329 3.480 5.810 1.00 0.00 C ATOM 832 O ILE A 58 2.291 3.782 5.221 1.00 0.00 O ATOM 833 CB ILE A 58 3.447 1.443 4.349 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.479 -0.083 4.492 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.286 1.889 3.168 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.018 -0.825 3.257 1.00 0.00 C ATOM 0 H ILE A 58 2.675 1.279 7.074 1.00 0.00 H new ATOM 0 HA ILE A 58 5.039 2.211 5.574 1.00 0.00 H new ATOM 0 HB ILE A 58 2.417 1.754 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.496 -0.394 4.732 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.850 -0.372 5.334 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.914 1.417 2.259 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.223 2.972 3.066 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.324 1.599 3.329 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.070 -1.899 3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.990 -0.545 3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.662 -0.567 2.416 1.00 0.00 H new ATOM 848 N PRO A 59 3.947 4.323 6.651 1.00 0.00 N ATOM 849 CA PRO A 59 3.448 5.672 6.950 1.00 0.00 C ATOM 850 C PRO A 59 3.450 6.623 5.755 1.00 0.00 C ATOM 851 O PRO A 59 2.836 7.690 5.814 1.00 0.00 O ATOM 852 CB PRO A 59 4.391 6.175 8.047 1.00 0.00 C ATOM 853 CG PRO A 59 5.627 5.357 7.893 1.00 0.00 C ATOM 854 CD PRO A 59 5.172 4.011 7.405 1.00 0.00 C ATOM 0 HA PRO A 59 2.399 5.636 7.246 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.603 7.238 7.929 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.952 6.045 9.036 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.314 5.818 7.184 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.158 5.270 8.841 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.923 3.536 6.774 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.973 3.329 8.232 1.00 0.00 H new ATOM 862 N MET A 60 4.099 6.240 4.663 1.00 0.00 N ATOM 863 CA MET A 60 4.111 7.084 3.473 1.00 0.00 C ATOM 864 C MET A 60 2.879 6.780 2.636 1.00 0.00 C ATOM 865 O MET A 60 2.273 7.671 2.039 1.00 0.00 O ATOM 866 CB MET A 60 5.379 6.838 2.653 1.00 0.00 C ATOM 867 CG MET A 60 6.658 7.209 3.386 1.00 0.00 C ATOM 868 SD MET A 60 8.117 7.127 2.328 1.00 0.00 S ATOM 869 CE MET A 60 7.899 8.601 1.333 1.00 0.00 C ATOM 0 H MET A 60 4.616 5.365 4.575 1.00 0.00 H new ATOM 0 HA MET A 60 4.100 8.131 3.775 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.422 5.785 2.373 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.321 7.412 1.728 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.562 8.218 3.788 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.792 6.539 4.235 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.828 8.827 0.810 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.104 8.435 0.606 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.632 9.439 1.977 1.00 0.00 H new ATOM 879 N ARG A 61 2.526 5.504 2.606 1.00 0.00 N ATOM 880 CA ARG A 61 1.369 5.036 1.853 1.00 0.00 C ATOM 881 C ARG A 61 0.091 5.205 2.669 1.00 0.00 C ATOM 882 O ARG A 61 -0.993 4.810 2.241 1.00 0.00 O ATOM 883 CB ARG A 61 1.562 3.568 1.474 1.00 0.00 C ATOM 884 CG ARG A 61 2.913 3.294 0.833 1.00 0.00 C ATOM 885 CD ARG A 61 3.113 4.113 -0.428 1.00 0.00 C ATOM 886 NE ARG A 61 2.224 3.690 -1.505 1.00 0.00 N ATOM 887 CZ ARG A 61 2.429 3.981 -2.785 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.486 4.698 -3.142 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.578 3.557 -3.707 1.00 0.00 N ATOM 0 H ARG A 61 3.029 4.766 3.099 1.00 0.00 H new ATOM 0 HA ARG A 61 1.276 5.633 0.946 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.457 2.951 2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.772 3.269 0.785 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.706 3.522 1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.994 2.233 0.595 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.938 5.166 -0.207 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.148 4.024 -0.757 1.00 0.00 H new ATOM 0 HE ARG A 61 1.400 3.141 -1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.142 5.026 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.643 4.921 -4.125 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.764 3.006 -3.435 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.737 3.781 -4.689 1.00 0.00 H new ATOM 903 N GLY A 62 0.236 5.801 3.848 1.00 0.00 N ATOM 904 CA GLY A 62 -0.902 6.025 4.716 1.00 0.00 C ATOM 905 C GLY A 62 -1.101 4.901 5.709 1.00 0.00 C ATOM 906 O GLY A 62 -2.103 4.865 6.424 1.00 0.00 O ATOM 0 H GLY A 62 1.126 6.134 4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.765 6.962 5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.802 6.134 4.110 1.00 0.00 H new ATOM 910 N ILE A 63 -0.144 3.980 5.761 1.00 0.00 N ATOM 911 CA ILE A 63 -0.218 2.855 6.680 1.00 0.00 C ATOM 912 C ILE A 63 0.588 3.149 7.942 1.00 0.00 C ATOM 913 O ILE A 63 1.816 3.059 7.942 1.00 0.00 O ATOM 914 CB ILE A 63 0.321 1.573 6.008 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.435 1.303 4.706 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.209 0.382 6.948 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.184 0.213 3.860 1.00 0.00 C ATOM 0 H ILE A 63 0.692 3.993 5.176 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.263 2.702 6.950 1.00 0.00 H new ATOM 0 HB ILE A 63 1.376 1.722 5.776 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.463 1.028 4.943 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.478 2.223 4.123 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.595 -0.509 6.453 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.788 0.575 7.851 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.836 0.226 7.214 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.406 0.077 2.953 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.202 0.495 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.202 -0.719 4.424 1.00 0.00 H new ATOM 929 N THR A 64 -0.111 3.512 9.016 1.00 0.00 N ATOM 930 CA THR A 64 0.541 3.832 10.283 1.00 0.00 C ATOM 931 C THR A 64 0.765 2.586 11.131 1.00 0.00 C ATOM 932 O THR A 64 1.591 2.588 12.043 1.00 0.00 O ATOM 933 CB THR A 64 -0.281 4.860 11.059 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.622 4.427 11.209 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.303 6.223 10.401 1.00 0.00 C ATOM 0 H THR A 64 -1.128 3.592 9.033 1.00 0.00 H new ATOM 0 HA THR A 64 1.518 4.257 10.053 1.00 0.00 H new ATOM 0 HB THR A 64 0.209 4.950 12.028 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.129 5.100 11.710 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.903 6.907 11.001 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.715 6.606 10.323 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.736 6.139 9.404 1.00 0.00 H new ATOM 943 N GLU A 65 0.043 1.517 10.819 1.00 0.00 N ATOM 944 CA GLU A 65 0.185 0.263 11.548 1.00 0.00 C ATOM 945 C GLU A 65 1.002 -0.718 10.723 1.00 0.00 C ATOM 946 O GLU A 65 0.932 -0.708 9.497 1.00 0.00 O ATOM 947 CB GLU A 65 -1.189 -0.332 11.866 1.00 0.00 C ATOM 948 CG GLU A 65 -1.974 0.465 12.892 1.00 0.00 C ATOM 949 CD GLU A 65 -3.241 -0.241 13.332 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.439 -1.409 12.935 1.00 0.00 O ATOM 951 OE2 GLU A 65 -4.037 0.375 14.071 1.00 0.00 O ATOM 0 H GLU A 65 -0.646 1.493 10.067 1.00 0.00 H new ATOM 0 HA GLU A 65 0.700 0.459 12.488 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.770 -0.396 10.946 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.059 -1.351 12.232 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.344 0.650 13.762 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.231 1.437 12.472 1.00 0.00 H new ATOM 958 N PRO A 66 1.798 -1.578 11.372 1.00 0.00 N ATOM 959 CA PRO A 66 2.622 -2.546 10.655 1.00 0.00 C ATOM 960 C PRO A 66 1.777 -3.473 9.790 1.00 0.00 C ATOM 961 O PRO A 66 0.874 -4.152 10.280 1.00 0.00 O ATOM 962 CB PRO A 66 3.346 -3.319 11.765 1.00 0.00 C ATOM 963 CG PRO A 66 2.571 -3.035 13.011 1.00 0.00 C ATOM 964 CD PRO A 66 1.963 -1.672 12.829 1.00 0.00 C ATOM 0 HA PRO A 66 3.314 -2.066 9.963 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.368 -4.387 11.550 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.381 -2.992 11.862 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.798 -3.788 13.168 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.220 -3.057 13.886 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.010 -1.582 13.350 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.612 -0.885 13.214 1.00 0.00 H new ATOM 972 N GLU A 67 2.073 -3.480 8.494 1.00 0.00 N ATOM 973 CA GLU A 67 1.348 -4.300 7.534 1.00 0.00 C ATOM 974 C GLU A 67 2.308 -5.179 6.736 1.00 0.00 C ATOM 975 O GLU A 67 3.523 -4.989 6.782 1.00 0.00 O ATOM 976 CB GLU A 67 0.546 -3.405 6.586 1.00 0.00 C ATOM 977 CG GLU A 67 -0.493 -2.550 7.289 1.00 0.00 C ATOM 978 CD GLU A 67 -1.548 -3.377 7.994 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.672 -4.579 7.677 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.253 -2.824 8.865 1.00 0.00 O ATOM 0 H GLU A 67 2.819 -2.919 8.083 1.00 0.00 H new ATOM 0 HA GLU A 67 0.664 -4.949 8.081 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.234 -2.755 6.045 1.00 0.00 H new ATOM 0 HB3 GLU A 67 0.048 -4.030 5.844 1.00 0.00 H new ATOM 0 HG2 GLU A 67 0.003 -1.906 8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.975 -1.898 6.560 1.00 0.00 H new ATOM 987 N ARG A 68 1.757 -6.148 6.016 1.00 0.00 N ATOM 988 CA ARG A 68 2.566 -7.066 5.221 1.00 0.00 C ATOM 989 C ARG A 68 3.166 -6.386 3.992 1.00 0.00 C ATOM 990 O ARG A 68 2.506 -5.615 3.296 1.00 0.00 O ATOM 991 CB ARG A 68 1.728 -8.269 4.799 1.00 0.00 C ATOM 992 CG ARG A 68 0.560 -7.915 3.891 1.00 0.00 C ATOM 993 CD ARG A 68 -0.364 -9.102 3.687 1.00 0.00 C ATOM 994 NE ARG A 68 -1.432 -8.808 2.738 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.293 -9.719 2.295 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.203 -10.975 2.711 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.245 -9.376 1.439 1.00 0.00 N ATOM 0 H ARG A 68 0.753 -6.319 5.966 1.00 0.00 H new ATOM 0 HA ARG A 68 3.394 -7.399 5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.370 -8.986 4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.345 -8.765 5.691 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.000 -7.086 4.323 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.937 -7.576 2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.214 -9.954 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.799 -9.391 4.644 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.523 -7.852 2.396 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.473 -11.243 3.371 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.864 -11.674 2.371 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.319 -8.411 1.118 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.904 -10.077 1.101 1.00 0.00 H new ATOM 1011 N VAL A 69 4.426 -6.715 3.737 1.00 0.00 N ATOM 1012 CA VAL A 69 5.172 -6.193 2.596 1.00 0.00 C ATOM 1013 C VAL A 69 6.138 -7.250 2.087 1.00 0.00 C ATOM 1014 O VAL A 69 6.225 -8.341 2.649 1.00 0.00 O ATOM 1015 CB VAL A 69 5.988 -4.940 2.962 1.00 0.00 C ATOM 1016 CG1 VAL A 69 5.069 -3.774 3.289 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.935 -5.243 4.115 1.00 0.00 C ATOM 0 H VAL A 69 4.964 -7.356 4.320 1.00 0.00 H new ATOM 0 HA VAL A 69 4.442 -5.926 1.832 1.00 0.00 H new ATOM 0 HB VAL A 69 6.589 -4.651 2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.667 -2.900 3.545 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.447 -3.547 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.433 -4.038 4.134 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.505 -4.348 4.362 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.359 -5.559 4.985 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.619 -6.040 3.824 1.00 0.00 H new ATOM 1027 N CYS A 70 6.887 -6.919 1.043 1.00 0.00 N ATOM 1028 CA CYS A 70 7.871 -7.834 0.495 1.00 0.00 C ATOM 1029 C CYS A 70 9.234 -7.517 1.090 1.00 0.00 C ATOM 1030 O CYS A 70 9.337 -6.712 2.016 1.00 0.00 O ATOM 1031 CB CYS A 70 7.909 -7.752 -1.034 1.00 0.00 C ATOM 1032 SG CYS A 70 8.700 -6.270 -1.691 1.00 0.00 S ATOM 0 H CYS A 70 6.829 -6.022 0.561 1.00 0.00 H new ATOM 0 HA CYS A 70 7.593 -8.855 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.433 -8.627 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.888 -7.800 -1.412 1.00 0.00 H new ATOM 0 HG CYS A 70 8.003 -5.224 -1.362 1.00 0.00 H new ATOM 1038 N ASP A 71 10.274 -8.156 0.587 1.00 0.00 N ATOM 1039 CA ASP A 71 11.615 -7.930 1.118 1.00 0.00 C ATOM 1040 C ASP A 71 12.191 -6.571 0.706 1.00 0.00 C ATOM 1041 O ASP A 71 12.799 -5.883 1.527 1.00 0.00 O ATOM 1042 CB ASP A 71 12.558 -9.057 0.696 1.00 0.00 C ATOM 1043 CG ASP A 71 12.141 -10.399 1.262 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.288 -10.417 2.174 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.662 -11.430 0.791 1.00 0.00 O ATOM 0 H ASP A 71 10.223 -8.828 -0.179 1.00 0.00 H new ATOM 0 HA ASP A 71 11.526 -7.924 2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.585 -9.117 -0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.570 -8.824 1.028 1.00 0.00 H new ATOM 1050 N ALA A 72 12.015 -6.186 -0.554 1.00 0.00 N ATOM 1051 CA ALA A 72 12.542 -4.908 -1.032 1.00 0.00 C ATOM 1052 C ALA A 72 11.816 -3.726 -0.397 1.00 0.00 C ATOM 1053 O ALA A 72 12.446 -2.763 0.043 1.00 0.00 O ATOM 1054 CB ALA A 72 12.453 -4.831 -2.550 1.00 0.00 C ATOM 0 H ALA A 72 11.518 -6.732 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 72 13.589 -4.851 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.849 -3.874 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.034 -5.641 -2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.412 -4.923 -2.859 1.00 0.00 H new ATOM 1060 N CYS A 73 10.495 -3.805 -0.346 1.00 0.00 N ATOM 1061 CA CYS A 73 9.689 -2.743 0.243 1.00 0.00 C ATOM 1062 C CYS A 73 9.983 -2.619 1.729 1.00 0.00 C ATOM 1063 O CYS A 73 10.095 -1.513 2.256 1.00 0.00 O ATOM 1064 CB CYS A 73 8.205 -3.017 0.016 1.00 0.00 C ATOM 1065 SG CYS A 73 7.738 -3.081 -1.728 1.00 0.00 S ATOM 0 H CYS A 73 9.957 -4.593 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 73 9.947 -1.801 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.943 -3.964 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.621 -2.241 0.511 1.00 0.00 H new ATOM 0 HG CYS A 73 7.810 -1.888 -2.241 1.00 0.00 H new ATOM 1071 N TYR A 74 10.133 -3.753 2.399 1.00 0.00 N ATOM 1072 CA TYR A 74 10.443 -3.747 3.818 1.00 0.00 C ATOM 1073 C TYR A 74 11.717 -2.943 4.048 1.00 0.00 C ATOM 1074 O TYR A 74 11.812 -2.163 4.990 1.00 0.00 O ATOM 1075 CB TYR A 74 10.616 -5.180 4.337 1.00 0.00 C ATOM 1076 CG TYR A 74 10.938 -5.263 5.813 1.00 0.00 C ATOM 1077 CD1 TYR A 74 10.232 -4.510 6.742 1.00 0.00 C ATOM 1078 CD2 TYR A 74 11.945 -6.100 6.275 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.523 -4.586 8.092 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.240 -6.183 7.624 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.527 -5.424 8.528 1.00 0.00 C ATOM 1082 OH TYR A 74 11.819 -5.504 9.870 1.00 0.00 O ATOM 0 H TYR A 74 10.046 -4.681 1.985 1.00 0.00 H new ATOM 0 HA TYR A 74 9.619 -3.287 4.364 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.701 -5.739 4.143 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.412 -5.666 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 74 9.443 -3.854 6.405 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.507 -6.695 5.570 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.966 -3.992 8.801 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.026 -6.840 7.968 1.00 0.00 H new ATOM 0 HH TYR A 74 12.551 -6.141 10.008 1.00 0.00 H new ATOM 1092 N LEU A 75 12.687 -3.138 3.164 1.00 0.00 N ATOM 1093 CA LEU A 75 13.964 -2.434 3.242 1.00 0.00 C ATOM 1094 C LEU A 75 13.823 -0.936 2.979 1.00 0.00 C ATOM 1095 O LEU A 75 14.363 -0.116 3.723 1.00 0.00 O ATOM 1096 CB LEU A 75 14.943 -3.030 2.235 1.00 0.00 C ATOM 1097 CG LEU A 75 15.781 -4.198 2.749 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.350 -4.993 1.585 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.899 -3.694 3.649 1.00 0.00 C ATOM 0 H LEU A 75 12.614 -3.783 2.378 1.00 0.00 H new ATOM 0 HA LEU A 75 14.337 -2.558 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.382 -3.364 1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.617 -2.242 1.899 1.00 0.00 H new ATOM 0 HG LEU A 75 15.138 -4.855 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.945 -5.822 1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.534 -5.382 0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.980 -4.345 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.487 -4.539 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.542 -3.017 3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.470 -3.164 4.500 1.00 0.00 H new ATOM 1111 N ALA A 76 13.120 -0.581 1.910 1.00 0.00 N ATOM 1112 CA ALA A 76 12.948 0.826 1.554 1.00 0.00 C ATOM 1113 C ALA A 76 12.297 1.613 2.686 1.00 0.00 C ATOM 1114 O ALA A 76 12.730 2.721 3.006 1.00 0.00 O ATOM 1115 CB ALA A 76 12.139 0.961 0.272 1.00 0.00 C ATOM 0 H ALA A 76 12.663 -1.239 1.279 1.00 0.00 H new ATOM 0 HA ALA A 76 13.939 1.248 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.022 2.016 0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.658 0.453 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.156 0.511 0.413 1.00 0.00 H new ATOM 1121 N LEU A 77 11.270 1.044 3.301 1.00 0.00 N ATOM 1122 CA LEU A 77 10.589 1.710 4.407 1.00 0.00 C ATOM 1123 C LEU A 77 11.522 1.836 5.605 1.00 0.00 C ATOM 1124 O LEU A 77 11.520 2.846 6.308 1.00 0.00 O ATOM 1125 CB LEU A 77 9.332 0.936 4.804 1.00 0.00 C ATOM 1126 CG LEU A 77 8.208 0.939 3.766 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.132 -0.066 4.149 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.611 2.334 3.624 1.00 0.00 C ATOM 0 H LEU A 77 10.891 0.129 3.057 1.00 0.00 H new ATOM 0 HA LEU A 77 10.298 2.708 4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.611 -0.097 5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 77 8.947 1.354 5.734 1.00 0.00 H new ATOM 0 HG LEU A 77 8.627 0.648 2.803 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.339 -0.053 3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.567 -1.064 4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.718 0.198 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 77 6.814 2.315 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.206 2.656 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.386 3.031 3.306 1.00 0.00 H new