USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 461 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 54 CYS SG : rot 172:sc= -1.04 USER MOD Set 1.2: A 57 CYS SG : rot -36:sc= -2.22 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -3.11 K(o=-7.2,f=-10!) USER MOD Set 1.4: A 70 CYS SG : rot -87:sc= -0.839 USER MOD Set 2.1: A 28 CYS SG : rot -22:sc= 1.82 USER MOD Set 2.2: A 31 CYS SG : rot 170:sc= -1.77! USER MOD Set 2.3: A 46 CYS SG : rot 30:sc= 1.61 USER MOD Set 2.4: A 49 CYS SG : rot -82:sc= -3.53! USER MOD Single : A 24 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0139) USER MOD Single : A 30 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.23) USER MOD Single : A 32 SER OG : rot 34:sc= 1.22 USER MOD Single : A 37 TYR OH : rot 131:sc= 0.153 USER MOD Single : A 41 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.6!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -8.94! C(o=-8.9!,f=-9.1!) USER MOD Single : A 50 HIS :FLIP no HE2:sc= 0.0136 F(o=-0.62,f=0.014) USER MOD Single : A 51 GLN : amide:sc= -1.98 K(o=-2,f=-2.9!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0.81 (180deg=0.534) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 69 SER OG : rot 180:sc= 0.0161 USER MOD Single : A 74 GLN : amide:sc= 0.0225 X(o=0.023,f=0) USER MOD Single : A 75 ASN : amide:sc= 0.013 X(o=0.013,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -158:sc= -0.0456 (180deg=-0.359) USER MOD Single : A 79 MET CE :methyl -174:sc= -0.873 (180deg=-0.984) USER MOD Single : A 80 ASN : amide:sc= -8.2! C(o=-8.2!,f=-8.5!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -12.499 3.025 -0.782 1.00 0.00 N ATOM 320 CA PRO A 23 -11.518 2.422 -1.690 1.00 0.00 C ATOM 321 C PRO A 23 -10.083 2.661 -1.234 1.00 0.00 C ATOM 322 O PRO A 23 -9.524 1.876 -0.468 1.00 0.00 O ATOM 323 CB PRO A 23 -11.782 3.131 -3.020 1.00 0.00 C ATOM 324 CG PRO A 23 -12.387 4.438 -2.639 1.00 0.00 C ATOM 325 CD PRO A 23 -13.185 4.177 -1.391 1.00 0.00 C ATOM 0 HA PRO A 23 -11.623 1.338 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.860 3.271 -3.584 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.456 2.551 -3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.616 5.187 -2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -13.024 4.821 -3.437 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.186 5.041 -0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -14.226 3.950 -1.620 1.00 0.00 H new ATOM 333 N LYS A 24 -9.490 3.751 -1.709 1.00 0.00 N ATOM 334 CA LYS A 24 -8.120 4.096 -1.350 1.00 0.00 C ATOM 335 C LYS A 24 -7.974 5.600 -1.139 1.00 0.00 C ATOM 336 O LYS A 24 -8.009 6.377 -2.094 1.00 0.00 O ATOM 337 CB LYS A 24 -7.151 3.627 -2.438 1.00 0.00 C ATOM 338 CG LYS A 24 -5.788 3.221 -1.906 1.00 0.00 C ATOM 339 CD LYS A 24 -5.236 4.256 -0.941 1.00 0.00 C ATOM 340 CE LYS A 24 -3.729 4.404 -1.084 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.013 3.143 -0.746 1.00 0.00 N ATOM 0 H LYS A 24 -9.938 4.411 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.879 3.590 -0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.592 2.781 -2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.023 4.426 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.865 2.257 -1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.095 3.092 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.716 5.217 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.479 3.967 0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.488 4.695 -2.106 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.380 5.206 -0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.987 3.313 -0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.301 2.823 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.250 2.411 -1.446 1.00 0.00 H new ATOM 355 N PHE A 25 -7.810 6.003 0.116 1.00 0.00 N ATOM 356 CA PHE A 25 -7.659 7.415 0.452 1.00 0.00 C ATOM 357 C PHE A 25 -6.237 7.891 0.170 1.00 0.00 C ATOM 358 O PHE A 25 -5.266 7.294 0.637 1.00 0.00 O ATOM 359 CB PHE A 25 -8.006 7.651 1.923 1.00 0.00 C ATOM 360 CG PHE A 25 -8.535 9.029 2.200 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.730 9.452 1.641 1.00 0.00 C ATOM 362 CD2 PHE A 25 -7.837 9.901 3.020 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.220 10.720 1.894 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.322 11.169 3.278 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.514 11.580 2.713 1.00 0.00 C ATOM 0 H PHE A 25 -7.778 5.373 0.917 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.346 7.987 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.748 6.916 2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.116 7.483 2.529 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.285 8.783 1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.903 9.586 3.462 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.153 11.038 1.452 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.770 11.838 3.921 1.00 0.00 H new ATOM 0 HZ PHE A 25 -9.893 12.572 2.911 1.00 0.00 H new ATOM 375 N LEU A 26 -6.123 8.970 -0.596 1.00 0.00 N ATOM 376 CA LEU A 26 -4.820 9.528 -0.942 1.00 0.00 C ATOM 377 C LEU A 26 -4.846 11.052 -0.878 1.00 0.00 C ATOM 378 O LEU A 26 -5.603 11.700 -1.601 1.00 0.00 O ATOM 379 CB LEU A 26 -4.402 9.072 -2.341 1.00 0.00 C ATOM 380 CG LEU A 26 -3.478 10.019 -3.108 1.00 0.00 C ATOM 381 CD1 LEU A 26 -2.122 10.111 -2.426 1.00 0.00 C ATOM 382 CD2 LEU A 26 -3.322 9.559 -4.550 1.00 0.00 C ATOM 0 H LEU A 26 -6.916 9.476 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.093 9.164 -0.216 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.906 8.105 -2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.303 8.916 -2.935 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.928 11.012 -3.111 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.478 10.789 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.250 10.487 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.664 9.122 -2.391 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.661 10.244 -5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.895 8.556 -4.568 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.298 9.546 -5.035 1.00 0.00 H new ATOM 394 N TRP A 27 -4.014 11.617 -0.011 1.00 0.00 N ATOM 395 CA TRP A 27 -3.940 13.065 0.145 1.00 0.00 C ATOM 396 C TRP A 27 -2.520 13.505 0.482 1.00 0.00 C ATOM 397 O TRP A 27 -1.663 12.680 0.801 1.00 0.00 O ATOM 398 CB TRP A 27 -4.905 13.531 1.237 1.00 0.00 C ATOM 399 CG TRP A 27 -4.572 12.988 2.594 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.561 12.125 2.906 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.254 13.270 3.821 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.573 11.853 4.253 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.602 12.545 4.836 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.351 14.067 4.160 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.012 12.592 6.166 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.757 14.113 5.480 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.089 13.380 6.470 1.00 0.00 C ATOM 0 H TRP A 27 -3.381 11.095 0.595 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.226 13.522 -0.802 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.898 14.620 1.278 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -5.918 13.228 0.971 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.855 11.716 2.198 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.922 11.237 4.739 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.872 14.636 3.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.499 12.027 6.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.604 14.725 5.753 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.431 13.438 7.493 1.00 0.00 H new ATOM 418 N CYS A 28 -2.276 14.809 0.410 1.00 0.00 N ATOM 419 CA CYS A 28 -0.959 15.359 0.707 1.00 0.00 C ATOM 420 C CYS A 28 -0.665 15.288 2.203 1.00 0.00 C ATOM 421 O CYS A 28 -1.563 15.440 3.030 1.00 0.00 O ATOM 422 CB CYS A 28 -0.868 16.809 0.226 1.00 0.00 C ATOM 423 SG CYS A 28 -0.923 16.996 -1.585 1.00 0.00 S ATOM 0 H CYS A 28 -2.974 15.505 0.148 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.216 14.761 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.688 17.378 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.059 17.247 0.598 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.572 15.878 -2.148 1.00 0.00 H new ATOM 428 N ALA A 29 0.599 15.058 2.542 1.00 0.00 N ATOM 429 CA ALA A 29 1.012 14.969 3.937 1.00 0.00 C ATOM 430 C ALA A 29 0.539 16.184 4.727 1.00 0.00 C ATOM 431 O ALA A 29 -0.112 16.046 5.763 1.00 0.00 O ATOM 432 CB ALA A 29 2.525 14.832 4.031 1.00 0.00 C ATOM 0 H ALA A 29 1.355 14.930 1.869 1.00 0.00 H new ATOM 0 HA ALA A 29 0.550 14.083 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.820 14.767 5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.842 13.930 3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.998 15.701 3.574 1.00 0.00 H new ATOM 438 N GLN A 30 0.872 17.373 4.233 1.00 0.00 N ATOM 439 CA GLN A 30 0.481 18.611 4.896 1.00 0.00 C ATOM 440 C GLN A 30 -0.887 19.080 4.412 1.00 0.00 C ATOM 441 O GLN A 30 -1.822 19.220 5.201 1.00 0.00 O ATOM 442 CB GLN A 30 1.525 19.700 4.643 1.00 0.00 C ATOM 443 CG GLN A 30 2.768 19.563 5.507 1.00 0.00 C ATOM 444 CD GLN A 30 2.465 19.667 6.988 1.00 0.00 C ATOM 445 OE1 GLN A 30 2.491 18.670 7.710 1.00 0.00 O ATOM 446 NE2 GLN A 30 2.175 20.877 7.450 1.00 0.00 N ATOM 0 H GLN A 30 1.411 17.504 3.377 1.00 0.00 H new ATOM 0 HA GLN A 30 0.420 18.417 5.967 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.818 19.674 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.072 20.675 4.824 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.243 18.603 5.304 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.484 20.337 5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.165 21.676 6.816 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.962 21.008 8.439 1.00 0.00 H new ATOM 455 N CYS A 31 -0.998 19.321 3.110 1.00 0.00 N ATOM 456 CA CYS A 31 -2.251 19.774 2.519 1.00 0.00 C ATOM 457 C CYS A 31 -3.384 18.801 2.834 1.00 0.00 C ATOM 458 O CYS A 31 -4.536 19.205 2.994 1.00 0.00 O ATOM 459 CB CYS A 31 -2.100 19.926 1.004 1.00 0.00 C ATOM 460 SG CYS A 31 -3.596 19.491 0.061 1.00 0.00 S ATOM 0 H CYS A 31 -0.234 19.210 2.443 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.498 20.744 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.828 20.957 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.275 19.298 0.667 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.447 19.851 -1.179 1.00 0.00 H new ATOM 465 N SER A 32 -3.048 17.518 2.920 1.00 0.00 N ATOM 466 CA SER A 32 -4.037 16.487 3.212 1.00 0.00 C ATOM 467 C SER A 32 -5.407 16.878 2.666 1.00 0.00 C ATOM 468 O SER A 32 -6.394 16.911 3.400 1.00 0.00 O ATOM 469 CB SER A 32 -4.126 16.248 4.720 1.00 0.00 C ATOM 470 OG SER A 32 -3.147 15.317 5.148 1.00 0.00 O ATOM 0 H SER A 32 -2.099 17.168 2.792 1.00 0.00 H new ATOM 0 HA SER A 32 -3.720 15.566 2.724 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.991 17.191 5.249 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.119 15.879 4.975 1.00 0.00 H new ATOM 0 HG SER A 32 -2.335 15.426 4.610 1.00 0.00 H new ATOM 476 N PHE A 33 -5.458 17.173 1.371 1.00 0.00 N ATOM 477 CA PHE A 33 -6.706 17.563 0.725 1.00 0.00 C ATOM 478 C PHE A 33 -7.792 16.520 0.967 1.00 0.00 C ATOM 479 O PHE A 33 -8.915 16.852 1.345 1.00 0.00 O ATOM 480 CB PHE A 33 -6.489 17.752 -0.778 1.00 0.00 C ATOM 481 CG PHE A 33 -7.734 18.150 -1.517 1.00 0.00 C ATOM 482 CD1 PHE A 33 -8.595 19.100 -0.990 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.044 17.576 -2.740 1.00 0.00 C ATOM 484 CE1 PHE A 33 -9.742 19.467 -1.669 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.189 17.940 -3.423 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.039 18.888 -2.887 1.00 0.00 C ATOM 0 H PHE A 33 -4.650 17.149 0.749 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.032 18.508 1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -5.724 18.513 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.106 16.824 -1.201 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.367 19.558 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.383 16.835 -3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.406 20.207 -1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.419 17.484 -4.375 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.934 19.176 -3.419 1.00 0.00 H new ATOM 496 N GLY A 34 -7.450 15.254 0.743 1.00 0.00 N ATOM 497 CA GLY A 34 -8.406 14.181 0.941 1.00 0.00 C ATOM 498 C GLY A 34 -9.154 13.829 -0.330 1.00 0.00 C ATOM 499 O GLY A 34 -10.255 14.325 -0.569 1.00 0.00 O ATOM 0 H GLY A 34 -6.528 14.953 0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.885 13.297 1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.121 14.473 1.711 1.00 0.00 H new ATOM 503 N PHE A 35 -8.554 12.972 -1.149 1.00 0.00 N ATOM 504 CA PHE A 35 -9.168 12.556 -2.405 1.00 0.00 C ATOM 505 C PHE A 35 -8.688 11.166 -2.811 1.00 0.00 C ATOM 506 O PHE A 35 -7.607 10.731 -2.414 1.00 0.00 O ATOM 507 CB PHE A 35 -8.848 13.563 -3.512 1.00 0.00 C ATOM 508 CG PHE A 35 -7.413 13.534 -3.952 1.00 0.00 C ATOM 509 CD1 PHE A 35 -6.442 14.222 -3.242 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.033 12.818 -5.076 1.00 0.00 C ATOM 511 CE1 PHE A 35 -5.120 14.197 -3.644 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.713 12.789 -5.483 1.00 0.00 C ATOM 513 CZ PHE A 35 -4.755 13.481 -4.766 1.00 0.00 C ATOM 0 H PHE A 35 -7.643 12.552 -0.966 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.247 12.519 -2.258 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.487 13.361 -4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.092 14.566 -3.162 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.722 14.785 -2.364 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.777 12.276 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.373 14.737 -3.081 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.430 12.226 -6.360 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.723 13.461 -5.083 1.00 0.00 H new ATOM 523 N ILE A 36 -9.499 10.476 -3.605 1.00 0.00 N ATOM 524 CA ILE A 36 -9.157 9.136 -4.066 1.00 0.00 C ATOM 525 C ILE A 36 -8.437 9.184 -5.410 1.00 0.00 C ATOM 526 O ILE A 36 -8.608 10.125 -6.184 1.00 0.00 O ATOM 527 CB ILE A 36 -10.410 8.249 -4.199 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.260 8.337 -2.930 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.011 6.808 -4.478 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.565 7.800 -1.699 1.00 0.00 C ATOM 0 H ILE A 36 -10.397 10.822 -3.943 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.494 8.704 -3.316 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.006 8.609 -5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.534 9.378 -2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.187 7.784 -3.084 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.907 6.194 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.443 6.761 -5.407 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.397 6.435 -3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.226 7.894 -0.838 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.315 6.750 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.652 8.368 -1.520 1.00 0.00 H new ATOM 542 N TYR A 37 -7.634 8.161 -5.681 1.00 0.00 N ATOM 543 CA TYR A 37 -6.887 8.086 -6.931 1.00 0.00 C ATOM 544 C TYR A 37 -7.103 6.740 -7.615 1.00 0.00 C ATOM 545 O TYR A 37 -7.094 6.647 -8.842 1.00 0.00 O ATOM 546 CB TYR A 37 -5.395 8.306 -6.672 1.00 0.00 C ATOM 547 CG TYR A 37 -4.666 7.056 -6.235 1.00 0.00 C ATOM 548 CD1 TYR A 37 -5.017 6.398 -5.062 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.626 6.532 -6.993 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.353 5.256 -4.657 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.958 5.390 -6.597 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.325 4.756 -5.428 1.00 0.00 C ATOM 553 OH TYR A 37 -2.661 3.618 -5.030 1.00 0.00 O ATOM 0 H TYR A 37 -7.484 7.372 -5.052 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.254 8.871 -7.592 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.930 8.689 -7.580 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.277 9.072 -5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.823 6.786 -4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.335 7.027 -7.908 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.638 4.758 -3.742 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.153 4.995 -7.199 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.613 2.988 -5.779 1.00 0.00 H new ATOM 563 N GLU A 38 -7.298 5.700 -6.811 1.00 0.00 N ATOM 564 CA GLU A 38 -7.517 4.358 -7.338 1.00 0.00 C ATOM 565 C GLU A 38 -6.616 4.093 -8.541 1.00 0.00 C ATOM 566 O GLU A 38 -7.073 3.610 -9.578 1.00 0.00 O ATOM 567 CB GLU A 38 -8.983 4.174 -7.734 1.00 0.00 C ATOM 568 CG GLU A 38 -9.900 3.884 -6.558 1.00 0.00 C ATOM 569 CD GLU A 38 -10.040 2.400 -6.279 1.00 0.00 C ATOM 570 OE1 GLU A 38 -10.681 1.702 -7.092 1.00 0.00 O ATOM 571 OE2 GLU A 38 -9.508 1.937 -5.248 1.00 0.00 O ATOM 0 H GLU A 38 -7.309 5.761 -5.793 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.268 3.642 -6.554 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.329 5.075 -8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.057 3.357 -8.451 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.513 4.382 -5.669 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.885 4.307 -6.757 1.00 0.00 H new ATOM 578 N ARG A 39 -5.335 4.413 -8.396 1.00 0.00 N ATOM 579 CA ARG A 39 -4.370 4.212 -9.470 1.00 0.00 C ATOM 580 C ARG A 39 -3.334 3.162 -9.081 1.00 0.00 C ATOM 581 O ARG A 39 -3.137 2.879 -7.899 1.00 0.00 O ATOM 582 CB ARG A 39 -3.673 5.530 -9.813 1.00 0.00 C ATOM 583 CG ARG A 39 -3.266 5.642 -11.273 1.00 0.00 C ATOM 584 CD ARG A 39 -4.418 6.133 -12.136 1.00 0.00 C ATOM 585 NE ARG A 39 -4.082 6.119 -13.557 1.00 0.00 N ATOM 586 CZ ARG A 39 -4.120 5.025 -14.310 1.00 0.00 C ATOM 587 NH1 ARG A 39 -4.478 3.864 -13.781 1.00 0.00 N ATOM 588 NH2 ARG A 39 -3.800 5.093 -15.596 1.00 0.00 N ATOM 0 H ARG A 39 -4.941 4.813 -7.545 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.910 3.856 -10.347 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.338 6.358 -9.565 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.786 5.635 -9.188 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.423 6.327 -11.365 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.928 4.670 -11.633 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.293 5.506 -11.964 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.689 7.146 -11.837 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.803 6.997 -13.995 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.725 3.808 -12.793 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.506 3.026 -14.362 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.525 5.985 -16.007 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.829 4.253 -16.174 1.00 0.00 H new ATOM 602 N GLU A 40 -2.674 2.588 -10.083 1.00 0.00 N ATOM 603 CA GLU A 40 -1.659 1.569 -9.844 1.00 0.00 C ATOM 604 C GLU A 40 -0.264 2.110 -10.142 1.00 0.00 C ATOM 605 O GLU A 40 0.557 1.431 -10.758 1.00 0.00 O ATOM 606 CB GLU A 40 -1.933 0.333 -10.703 1.00 0.00 C ATOM 607 CG GLU A 40 -1.835 0.596 -12.196 1.00 0.00 C ATOM 608 CD GLU A 40 -2.380 -0.549 -13.028 1.00 0.00 C ATOM 609 OE1 GLU A 40 -2.074 -1.716 -12.704 1.00 0.00 O ATOM 610 OE2 GLU A 40 -3.113 -0.278 -14.002 1.00 0.00 O ATOM 0 H GLU A 40 -2.824 2.811 -11.067 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.704 1.288 -8.792 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.225 -0.451 -10.433 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.929 -0.045 -10.474 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.382 1.508 -12.437 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.793 0.770 -12.463 1.00 0.00 H new ATOM 617 N GLN A 41 -0.005 3.337 -9.701 1.00 0.00 N ATOM 618 CA GLN A 41 1.290 3.970 -9.922 1.00 0.00 C ATOM 619 C GLN A 41 1.724 4.764 -8.695 1.00 0.00 C ATOM 620 O GLN A 41 0.893 5.192 -7.893 1.00 0.00 O ATOM 621 CB GLN A 41 1.230 4.888 -11.144 1.00 0.00 C ATOM 622 CG GLN A 41 0.171 5.973 -11.038 1.00 0.00 C ATOM 623 CD GLN A 41 -0.185 6.575 -12.384 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.167 5.890 -13.407 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.510 7.862 -12.389 1.00 0.00 N ATOM 0 H GLN A 41 -0.674 3.912 -9.189 1.00 0.00 H new ATOM 0 HA GLN A 41 2.024 3.185 -10.102 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.204 5.356 -11.285 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.034 4.286 -12.031 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.727 5.556 -10.582 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.529 6.761 -10.375 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.512 8.391 -11.517 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.758 8.322 -13.265 1.00 0.00 H new ATOM 634 N LEU A 42 3.031 4.957 -8.553 1.00 0.00 N ATOM 635 CA LEU A 42 3.577 5.699 -7.422 1.00 0.00 C ATOM 636 C LEU A 42 3.651 7.191 -7.735 1.00 0.00 C ATOM 637 O LEU A 42 4.474 7.912 -7.172 1.00 0.00 O ATOM 638 CB LEU A 42 4.967 5.172 -7.063 1.00 0.00 C ATOM 639 CG LEU A 42 5.011 4.042 -6.034 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.301 3.248 -6.169 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.870 4.599 -4.625 1.00 0.00 C ATOM 0 H LEU A 42 3.732 4.610 -9.207 1.00 0.00 H new ATOM 0 HA LEU A 42 2.911 5.557 -6.571 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.449 4.823 -7.977 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.563 6.003 -6.686 1.00 0.00 H new ATOM 0 HG LEU A 42 4.174 3.370 -6.223 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.315 2.448 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.361 2.818 -7.169 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.153 3.908 -6.006 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.903 3.781 -3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.687 5.292 -4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.919 5.123 -4.535 1.00 0.00 H new ATOM 653 N GLU A 43 2.784 7.645 -8.634 1.00 0.00 N ATOM 654 CA GLU A 43 2.751 9.051 -9.020 1.00 0.00 C ATOM 655 C GLU A 43 1.315 9.564 -9.086 1.00 0.00 C ATOM 656 O GLU A 43 0.566 9.227 -10.002 1.00 0.00 O ATOM 657 CB GLU A 43 3.436 9.247 -10.374 1.00 0.00 C ATOM 658 CG GLU A 43 4.935 9.477 -10.270 1.00 0.00 C ATOM 659 CD GLU A 43 5.557 9.875 -11.594 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.967 10.722 -12.297 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.635 9.339 -11.927 1.00 0.00 O ATOM 0 H GLU A 43 2.096 7.061 -9.108 1.00 0.00 H new ATOM 0 HA GLU A 43 3.288 9.622 -8.262 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.254 8.370 -10.994 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.981 10.097 -10.882 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.129 10.256 -9.533 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.414 8.568 -9.906 1.00 0.00 H new ATOM 668 N ALA A 44 0.939 10.380 -8.106 1.00 0.00 N ATOM 669 CA ALA A 44 -0.405 10.941 -8.053 1.00 0.00 C ATOM 670 C ALA A 44 -0.361 12.460 -7.922 1.00 0.00 C ATOM 671 O ALA A 44 0.546 13.015 -7.302 1.00 0.00 O ATOM 672 CB ALA A 44 -1.185 10.332 -6.897 1.00 0.00 C ATOM 0 H ALA A 44 1.546 10.667 -7.338 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.911 10.698 -8.987 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.187 10.760 -6.869 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.255 9.253 -7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.672 10.547 -5.959 1.00 0.00 H new ATOM 678 N THR A 45 -1.348 13.128 -8.513 1.00 0.00 N ATOM 679 CA THR A 45 -1.421 14.583 -8.464 1.00 0.00 C ATOM 680 C THR A 45 -2.649 15.046 -7.689 1.00 0.00 C ATOM 681 O THR A 45 -3.749 14.525 -7.879 1.00 0.00 O ATOM 682 CB THR A 45 -1.462 15.191 -9.879 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.269 14.848 -10.594 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.603 16.704 -9.813 1.00 0.00 C ATOM 0 H THR A 45 -2.107 12.684 -9.031 1.00 0.00 H new ATOM 0 HA THR A 45 -0.521 14.928 -7.954 1.00 0.00 H new ATOM 0 HB THR A 45 -2.328 14.784 -10.401 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.303 15.237 -11.493 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.630 17.111 -10.824 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.526 16.961 -9.294 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.754 17.125 -9.274 1.00 0.00 H new ATOM 692 N CYS A 46 -2.455 16.028 -6.814 1.00 0.00 N ATOM 693 CA CYS A 46 -3.547 16.562 -6.010 1.00 0.00 C ATOM 694 C CYS A 46 -4.519 17.362 -6.873 1.00 0.00 C ATOM 695 O CYS A 46 -4.156 18.358 -7.500 1.00 0.00 O ATOM 696 CB CYS A 46 -2.997 17.446 -4.889 1.00 0.00 C ATOM 697 SG CYS A 46 -4.104 17.597 -3.450 1.00 0.00 S ATOM 0 H CYS A 46 -1.551 16.470 -6.644 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.086 15.722 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.041 17.041 -4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.800 18.441 -5.289 1.00 0.00 H new ATOM 0 HG CYS A 46 -4.807 16.510 -3.327 1.00 0.00 H new ATOM 702 N PRO A 47 -5.784 16.918 -6.907 1.00 0.00 N ATOM 703 CA PRO A 47 -6.833 17.577 -7.689 1.00 0.00 C ATOM 704 C PRO A 47 -7.222 18.933 -7.110 1.00 0.00 C ATOM 705 O PRO A 47 -8.194 19.549 -7.547 1.00 0.00 O ATOM 706 CB PRO A 47 -8.009 16.601 -7.600 1.00 0.00 C ATOM 707 CG PRO A 47 -7.779 15.846 -6.336 1.00 0.00 C ATOM 708 CD PRO A 47 -6.287 15.737 -6.185 1.00 0.00 C ATOM 0 HA PRO A 47 -6.510 17.785 -8.709 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.962 17.130 -7.578 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.035 15.933 -8.461 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.220 16.365 -5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.240 14.859 -6.381 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.987 15.749 -5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.906 14.811 -6.615 1.00 0.00 H new ATOM 716 N GLN A 48 -6.456 19.393 -6.126 1.00 0.00 N ATOM 717 CA GLN A 48 -6.722 20.677 -5.488 1.00 0.00 C ATOM 718 C GLN A 48 -5.480 21.561 -5.507 1.00 0.00 C ATOM 719 O GLN A 48 -5.527 22.707 -5.955 1.00 0.00 O ATOM 720 CB GLN A 48 -7.191 20.466 -4.047 1.00 0.00 C ATOM 721 CG GLN A 48 -6.990 21.683 -3.158 1.00 0.00 C ATOM 722 CD GLN A 48 -8.034 21.785 -2.064 1.00 0.00 C ATOM 723 OE1 GLN A 48 -9.212 22.026 -2.333 1.00 0.00 O ATOM 724 NE2 GLN A 48 -7.608 21.602 -0.820 1.00 0.00 N ATOM 0 H GLN A 48 -5.647 18.896 -5.753 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.511 21.178 -6.050 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -8.248 20.201 -4.053 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.653 19.620 -3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.999 21.639 -2.706 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.021 22.584 -3.770 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.623 21.404 -0.642 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.265 21.659 -0.042 1.00 0.00 H new ATOM 733 N CYS A 49 -4.368 21.022 -5.016 1.00 0.00 N ATOM 734 CA CYS A 49 -3.113 21.762 -4.975 1.00 0.00 C ATOM 735 C CYS A 49 -2.202 21.352 -6.129 1.00 0.00 C ATOM 736 O CYS A 49 -1.147 21.950 -6.344 1.00 0.00 O ATOM 737 CB CYS A 49 -2.402 21.528 -3.641 1.00 0.00 C ATOM 738 SG CYS A 49 -1.705 19.855 -3.454 1.00 0.00 S ATOM 0 H CYS A 49 -4.311 20.075 -4.641 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.342 22.823 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.600 22.258 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.106 21.710 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.640 19.035 -3.075 1.00 0.00 H new ATOM 743 N HIS A 50 -2.616 20.327 -6.867 1.00 0.00 N ATOM 744 CA HIS A 50 -1.839 19.837 -7.999 1.00 0.00 C ATOM 745 C HIS A 50 -0.383 19.611 -7.602 1.00 0.00 C ATOM 746 O HIS A 50 0.534 20.059 -8.289 1.00 0.00 O ATOM 747 CB HIS A 50 -1.914 20.826 -9.163 1.00 0.00 C ATOM 748 CG HIS A 50 -3.277 20.929 -9.775 1.00 0.00 C ATOM 749 ND1 HIS A 50 -4.504 20.723 -9.242 1.00 0.00 N flip ATOM 750 CD2 HIS A 50 -3.487 21.279 -11.092 1.00 0.00 C flip ATOM 751 CE1 HIS A 50 -5.423 20.952 -10.236 1.00 0.00 C flip ATOM 752 NE2 HIS A 50 -4.784 21.286 -11.342 1.00 0.00 N flip ATOM 0 H HIS A 50 -3.485 19.820 -6.701 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.264 18.884 -8.314 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.607 21.811 -8.812 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.202 20.525 -9.931 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -4.708 20.449 -8.281 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.712 21.511 -11.807 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -6.495 20.872 -10.130 1.00 0.00 H new ATOM 760 N GLN A 51 -0.180 18.914 -6.488 1.00 0.00 N ATOM 761 CA GLN A 51 1.164 18.630 -5.999 1.00 0.00 C ATOM 762 C GLN A 51 1.503 17.153 -6.166 1.00 0.00 C ATOM 763 O GLN A 51 0.785 16.280 -5.677 1.00 0.00 O ATOM 764 CB GLN A 51 1.289 19.032 -4.529 1.00 0.00 C ATOM 765 CG GLN A 51 2.720 19.302 -4.092 1.00 0.00 C ATOM 766 CD GLN A 51 3.448 18.043 -3.665 1.00 0.00 C ATOM 767 OE1 GLN A 51 4.137 17.409 -4.465 1.00 0.00 O ATOM 768 NE2 GLN A 51 3.300 17.673 -2.399 1.00 0.00 N ATOM 0 H GLN A 51 -0.929 18.536 -5.908 1.00 0.00 H new ATOM 0 HA GLN A 51 1.870 19.214 -6.589 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.689 19.925 -4.353 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.871 18.240 -3.907 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.264 19.771 -4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.715 20.012 -3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.720 18.228 -1.770 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.767 16.834 -2.055 1.00 0.00 H new ATOM 777 N THR A 52 2.603 16.878 -6.860 1.00 0.00 N ATOM 778 CA THR A 52 3.037 15.506 -7.093 1.00 0.00 C ATOM 779 C THR A 52 3.717 14.928 -5.857 1.00 0.00 C ATOM 780 O THR A 52 4.826 15.328 -5.502 1.00 0.00 O ATOM 781 CB THR A 52 4.006 15.418 -8.287 1.00 0.00 C ATOM 782 OG1 THR A 52 3.453 16.100 -9.418 1.00 0.00 O ATOM 783 CG2 THR A 52 4.288 13.968 -8.650 1.00 0.00 C ATOM 0 H THR A 52 3.210 17.588 -7.271 1.00 0.00 H new ATOM 0 HA THR A 52 2.143 14.925 -7.318 1.00 0.00 H new ATOM 0 HB THR A 52 4.944 15.893 -8.001 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.076 16.041 -10.172 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.975 13.932 -9.496 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.737 13.460 -7.796 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.355 13.472 -8.918 1.00 0.00 H new ATOM 791 N PHE A 53 3.046 13.983 -5.206 1.00 0.00 N ATOM 792 CA PHE A 53 3.586 13.349 -4.009 1.00 0.00 C ATOM 793 C PHE A 53 3.303 11.849 -4.013 1.00 0.00 C ATOM 794 O PHE A 53 2.281 11.400 -4.531 1.00 0.00 O ATOM 795 CB PHE A 53 2.989 13.989 -2.754 1.00 0.00 C ATOM 796 CG PHE A 53 1.562 13.596 -2.502 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.525 14.252 -3.145 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.257 12.570 -1.622 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.790 13.893 -2.914 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.056 12.206 -1.387 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.080 12.868 -2.035 1.00 0.00 C ATOM 0 H PHE A 53 2.128 13.640 -5.487 1.00 0.00 H new ATOM 0 HA PHE A 53 4.666 13.497 -4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.593 13.709 -1.891 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.048 15.074 -2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.746 15.053 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.054 12.048 -1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.589 14.413 -3.420 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.280 11.405 -0.698 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.106 12.585 -1.855 1.00 0.00 H new ATOM 811 N CYS A 54 4.217 11.080 -3.432 1.00 0.00 N ATOM 812 CA CYS A 54 4.068 9.631 -3.368 1.00 0.00 C ATOM 813 C CYS A 54 2.761 9.248 -2.680 1.00 0.00 C ATOM 814 O CYS A 54 2.254 9.983 -1.833 1.00 0.00 O ATOM 815 CB CYS A 54 5.251 9.008 -2.623 1.00 0.00 C ATOM 816 SG CYS A 54 5.328 7.191 -2.737 1.00 0.00 S ATOM 0 H CYS A 54 5.069 11.436 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 54 4.047 9.248 -4.388 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.177 9.426 -3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.196 9.293 -1.572 1.00 0.00 H new ATOM 0 HG CYS A 54 6.447 6.771 -2.226 1.00 0.00 H new ATOM 821 N VAL A 55 2.220 8.091 -3.051 1.00 0.00 N ATOM 822 CA VAL A 55 0.973 7.609 -2.470 1.00 0.00 C ATOM 823 C VAL A 55 1.239 6.705 -1.272 1.00 0.00 C ATOM 824 O VAL A 55 0.355 6.476 -0.446 1.00 0.00 O ATOM 825 CB VAL A 55 0.133 6.838 -3.505 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.267 7.750 -4.655 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.898 5.626 -4.015 1.00 0.00 C ATOM 0 H VAL A 55 2.626 7.471 -3.751 1.00 0.00 H new ATOM 0 HA VAL A 55 0.416 8.487 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.777 6.486 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.860 7.187 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.857 8.582 -4.271 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.629 8.134 -5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.290 5.093 -4.745 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.826 5.953 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.127 4.963 -3.181 1.00 0.00 H new ATOM 837 N ARG A 56 2.463 6.193 -1.183 1.00 0.00 N ATOM 838 CA ARG A 56 2.845 5.313 -0.086 1.00 0.00 C ATOM 839 C ARG A 56 3.305 6.121 1.124 1.00 0.00 C ATOM 840 O ARG A 56 2.598 6.211 2.129 1.00 0.00 O ATOM 841 CB ARG A 56 3.958 4.363 -0.531 1.00 0.00 C ATOM 842 CG ARG A 56 3.466 3.204 -1.383 1.00 0.00 C ATOM 843 CD ARG A 56 4.538 2.139 -1.548 1.00 0.00 C ATOM 844 NE ARG A 56 3.974 0.851 -1.942 1.00 0.00 N ATOM 845 CZ ARG A 56 4.574 -0.313 -1.721 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.751 -0.351 -1.111 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.997 -1.443 -2.109 1.00 0.00 N ATOM 0 H ARG A 56 3.206 6.373 -1.858 1.00 0.00 H new ATOM 0 HA ARG A 56 1.970 4.729 0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.702 4.927 -1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.460 3.967 0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.581 2.763 -0.923 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.165 3.574 -2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.259 2.464 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.083 2.025 -0.611 1.00 0.00 H new ATOM 0 HE ARG A 56 3.069 0.845 -2.413 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.198 0.515 -0.810 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.209 -1.246 -0.943 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.091 -1.418 -2.578 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.459 -2.336 -1.939 1.00 0.00 H new ATOM 861 N CYS A 57 4.494 6.706 1.022 1.00 0.00 N ATOM 862 CA CYS A 57 5.049 7.505 2.107 1.00 0.00 C ATOM 863 C CYS A 57 4.289 8.820 2.258 1.00 0.00 C ATOM 864 O CYS A 57 4.348 9.468 3.304 1.00 0.00 O ATOM 865 CB CYS A 57 6.532 7.787 1.854 1.00 0.00 C ATOM 866 SG CYS A 57 6.896 8.403 0.179 1.00 0.00 S ATOM 0 H CYS A 57 5.092 6.641 0.198 1.00 0.00 H new ATOM 0 HA CYS A 57 4.946 6.938 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.881 8.519 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.099 6.872 2.024 1.00 0.00 H new ATOM 0 HG CYS A 57 6.105 7.826 -0.677 1.00 0.00 H new ATOM 871 N LYS A 58 3.575 9.209 1.207 1.00 0.00 N ATOM 872 CA LYS A 58 2.802 10.444 1.222 1.00 0.00 C ATOM 873 C LYS A 58 3.718 11.658 1.339 1.00 0.00 C ATOM 874 O LYS A 58 3.431 12.594 2.086 1.00 0.00 O ATOM 875 CB LYS A 58 1.803 10.432 2.381 1.00 0.00 C ATOM 876 CG LYS A 58 0.902 9.209 2.395 1.00 0.00 C ATOM 877 CD LYS A 58 -0.058 9.211 1.218 1.00 0.00 C ATOM 878 CE LYS A 58 -1.223 8.259 1.447 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.725 7.680 0.170 1.00 0.00 N ATOM 0 H LYS A 58 3.516 8.686 0.333 1.00 0.00 H new ATOM 0 HA LYS A 58 2.256 10.512 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.351 10.480 3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.185 11.328 2.326 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.512 8.306 2.367 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.337 9.183 3.327 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.437 10.220 1.058 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.475 8.924 0.312 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.909 7.454 2.112 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -2.033 8.790 1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.461 6.974 0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -2.126 8.437 -0.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.940 7.224 -0.337 1.00 0.00 H new ATOM 893 N ARG A 59 4.820 11.637 0.596 1.00 0.00 N ATOM 894 CA ARG A 59 5.777 12.736 0.617 1.00 0.00 C ATOM 895 C ARG A 59 6.017 13.275 -0.790 1.00 0.00 C ATOM 896 O ARG A 59 5.560 12.693 -1.773 1.00 0.00 O ATOM 897 CB ARG A 59 7.100 12.276 1.232 1.00 0.00 C ATOM 898 CG ARG A 59 8.103 11.769 0.209 1.00 0.00 C ATOM 899 CD ARG A 59 9.482 11.587 0.823 1.00 0.00 C ATOM 900 NE ARG A 59 9.474 10.608 1.907 1.00 0.00 N ATOM 901 CZ ARG A 59 10.356 10.603 2.900 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.312 11.521 2.946 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.282 9.680 3.850 1.00 0.00 N ATOM 0 H ARG A 59 5.072 10.870 -0.028 1.00 0.00 H new ATOM 0 HA ARG A 59 5.360 13.537 1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.543 13.106 1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.899 11.485 1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.758 10.820 -0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.163 12.472 -0.622 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.183 11.268 0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.839 12.545 1.202 1.00 0.00 H new ATOM 0 HE ARG A 59 8.751 9.888 1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.371 12.233 2.218 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.988 11.515 3.710 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.547 8.973 3.818 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.960 9.677 4.612 1.00 0.00 H new ATOM 917 N GLN A 60 6.738 14.388 -0.877 1.00 0.00 N ATOM 918 CA GLN A 60 7.037 15.005 -2.163 1.00 0.00 C ATOM 919 C GLN A 60 7.683 14.001 -3.112 1.00 0.00 C ATOM 920 O GLN A 60 8.700 13.389 -2.784 1.00 0.00 O ATOM 921 CB GLN A 60 7.960 16.210 -1.972 1.00 0.00 C ATOM 922 CG GLN A 60 7.944 17.180 -3.143 1.00 0.00 C ATOM 923 CD GLN A 60 8.724 18.449 -2.860 1.00 0.00 C ATOM 924 OE1 GLN A 60 8.149 19.481 -2.512 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.042 18.380 -3.008 1.00 0.00 N ATOM 0 H GLN A 60 7.126 14.881 -0.072 1.00 0.00 H new ATOM 0 HA GLN A 60 6.098 15.341 -2.603 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.667 16.742 -1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.979 15.856 -1.818 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.362 16.689 -4.022 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.912 17.438 -3.382 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.477 17.504 -3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.619 19.203 -2.832 1.00 0.00 H new ATOM 934 N TRP A 61 7.087 13.836 -4.287 1.00 0.00 N ATOM 935 CA TRP A 61 7.604 12.904 -5.282 1.00 0.00 C ATOM 936 C TRP A 61 8.935 13.393 -5.844 1.00 0.00 C ATOM 937 O TRP A 61 9.201 14.594 -5.878 1.00 0.00 O ATOM 938 CB TRP A 61 6.593 12.724 -6.416 1.00 0.00 C ATOM 939 CG TRP A 61 6.935 11.596 -7.342 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.224 11.688 -8.674 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.021 10.207 -7.006 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.484 10.440 -9.186 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.368 9.514 -8.183 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.842 9.481 -5.826 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.536 8.133 -8.211 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.009 8.110 -5.855 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.354 7.447 -7.040 1.00 0.00 C ATOM 0 H TRP A 61 6.245 14.335 -4.574 1.00 0.00 H new ATOM 0 HA TRP A 61 7.767 11.943 -4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.606 12.548 -5.989 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.532 13.649 -6.989 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.245 12.607 -9.241 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.725 10.236 -10.156 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.578 9.983 -4.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.801 7.620 -9.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.871 7.539 -4.948 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.479 6.374 -7.030 1.00 0.00 H new ATOM 958 N GLU A 62 9.767 12.454 -6.284 1.00 0.00 N ATOM 959 CA GLU A 62 11.071 12.791 -6.844 1.00 0.00 C ATOM 960 C GLU A 62 11.432 11.848 -7.988 1.00 0.00 C ATOM 961 O GLU A 62 11.244 10.635 -7.889 1.00 0.00 O ATOM 962 CB GLU A 62 12.148 12.730 -5.759 1.00 0.00 C ATOM 963 CG GLU A 62 13.492 13.280 -6.204 1.00 0.00 C ATOM 964 CD GLU A 62 13.501 14.794 -6.296 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.136 15.325 -7.366 1.00 0.00 O ATOM 966 OE2 GLU A 62 13.874 15.447 -5.299 1.00 0.00 O ATOM 0 H GLU A 62 9.562 11.455 -6.264 1.00 0.00 H new ATOM 0 HA GLU A 62 11.018 13.807 -7.236 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.806 13.289 -4.888 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.275 11.695 -5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.262 12.958 -5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.749 12.859 -7.176 1.00 0.00 H new ATOM 973 N GLU A 63 11.950 12.414 -9.074 1.00 0.00 N ATOM 974 CA GLU A 63 12.335 11.624 -10.237 1.00 0.00 C ATOM 975 C GLU A 63 13.129 10.390 -9.817 1.00 0.00 C ATOM 976 O GLU A 63 13.000 9.324 -10.418 1.00 0.00 O ATOM 977 CB GLU A 63 13.163 12.472 -11.205 1.00 0.00 C ATOM 978 CG GLU A 63 12.323 13.363 -12.105 1.00 0.00 C ATOM 979 CD GLU A 63 13.143 14.439 -12.789 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.592 15.374 -12.093 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.335 14.347 -14.019 1.00 0.00 O ATOM 0 H GLU A 63 12.112 13.416 -9.172 1.00 0.00 H new ATOM 0 HA GLU A 63 11.425 11.296 -10.740 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.851 13.094 -10.633 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.770 11.812 -11.825 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.832 12.750 -12.861 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.536 13.832 -11.514 1.00 0.00 H new ATOM 988 N GLN A 64 13.950 10.545 -8.783 1.00 0.00 N ATOM 989 CA GLN A 64 14.765 9.444 -8.285 1.00 0.00 C ATOM 990 C GLN A 64 13.901 8.397 -7.590 1.00 0.00 C ATOM 991 O GLN A 64 14.184 7.201 -7.655 1.00 0.00 O ATOM 992 CB GLN A 64 15.830 9.967 -7.318 1.00 0.00 C ATOM 993 CG GLN A 64 16.655 11.112 -7.883 1.00 0.00 C ATOM 994 CD GLN A 64 17.552 10.677 -9.025 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.121 9.585 -9.001 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.684 11.530 -10.033 1.00 0.00 N ATOM 0 H GLN A 64 14.068 11.421 -8.275 1.00 0.00 H new ATOM 0 HA GLN A 64 15.256 8.975 -9.137 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.344 10.299 -6.400 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.497 9.148 -7.048 1.00 0.00 H new ATOM 0 HG2 GLN A 64 15.986 11.899 -8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.266 11.541 -7.089 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.194 12.424 -10.012 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.275 11.291 -10.829 1.00 0.00 H new ATOM 1005 N HIS A 65 12.845 8.856 -6.924 1.00 0.00 N ATOM 1006 CA HIS A 65 11.939 7.959 -6.216 1.00 0.00 C ATOM 1007 C HIS A 65 11.273 6.985 -7.184 1.00 0.00 C ATOM 1008 O HIS A 65 10.931 5.862 -6.813 1.00 0.00 O ATOM 1009 CB HIS A 65 10.874 8.761 -5.468 1.00 0.00 C ATOM 1010 CG HIS A 65 10.235 8.007 -4.343 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.132 6.632 -4.323 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.667 8.443 -3.195 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.525 6.255 -3.211 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.233 7.335 -2.509 1.00 0.00 N ATOM 0 H HIS A 65 12.596 9.843 -6.860 1.00 0.00 H new ATOM 0 HA HIS A 65 12.523 7.386 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.327 9.671 -5.074 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.102 9.069 -6.173 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.471 6.004 -5.052 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.572 9.471 -2.877 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.305 5.237 -2.925 1.00 0.00 H new ATOM 1022 N ARG A 66 11.091 7.424 -8.425 1.00 0.00 N ATOM 1023 CA ARG A 66 10.464 6.592 -9.446 1.00 0.00 C ATOM 1024 C ARG A 66 11.138 5.226 -9.523 1.00 0.00 C ATOM 1025 O ARG A 66 10.495 4.193 -9.337 1.00 0.00 O ATOM 1026 CB ARG A 66 10.530 7.283 -10.809 1.00 0.00 C ATOM 1027 CG ARG A 66 9.366 8.225 -11.071 1.00 0.00 C ATOM 1028 CD ARG A 66 9.732 9.292 -12.091 1.00 0.00 C ATOM 1029 NE ARG A 66 9.523 8.833 -13.462 1.00 0.00 N ATOM 1030 CZ ARG A 66 10.501 8.402 -14.250 1.00 0.00 C ATOM 1031 NH1 ARG A 66 11.750 8.370 -13.806 1.00 0.00 N ATOM 1032 NH2 ARG A 66 10.231 8.001 -15.486 1.00 0.00 N ATOM 0 H ARG A 66 11.369 8.351 -8.748 1.00 0.00 H new ATOM 0 HA ARG A 66 9.419 6.448 -9.170 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.462 7.843 -10.878 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.555 6.524 -11.591 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.509 7.655 -11.430 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.064 8.700 -10.138 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.133 10.185 -11.912 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.776 9.577 -11.959 1.00 0.00 H new ATOM 0 HE ARG A 66 8.574 8.844 -13.834 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.962 8.677 -12.857 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.499 8.038 -14.414 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.272 8.024 -15.831 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.983 7.670 -16.091 1.00 0.00 H new ATOM 1046 N GLY A 67 12.439 5.228 -9.798 1.00 0.00 N ATOM 1047 CA GLY A 67 13.179 3.983 -9.896 1.00 0.00 C ATOM 1048 C GLY A 67 13.616 3.461 -8.542 1.00 0.00 C ATOM 1049 O GLY A 67 14.584 2.707 -8.443 1.00 0.00 O ATOM 0 H GLY A 67 12.994 6.070 -9.955 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.560 3.233 -10.388 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.057 4.134 -10.524 1.00 0.00 H new ATOM 1053 N ARG A 68 12.902 3.863 -7.496 1.00 0.00 N ATOM 1054 CA ARG A 68 13.223 3.433 -6.140 1.00 0.00 C ATOM 1055 C ARG A 68 11.965 3.360 -5.280 1.00 0.00 C ATOM 1056 O ARG A 68 10.856 3.589 -5.764 1.00 0.00 O ATOM 1057 CB ARG A 68 14.234 4.389 -5.505 1.00 0.00 C ATOM 1058 CG ARG A 68 15.546 4.482 -6.267 1.00 0.00 C ATOM 1059 CD ARG A 68 16.327 5.728 -5.880 1.00 0.00 C ATOM 1060 NE ARG A 68 17.654 5.753 -6.490 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.701 5.097 -6.000 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.575 4.368 -4.900 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.876 5.170 -6.612 1.00 0.00 N ATOM 0 H ARG A 68 12.097 4.486 -7.561 1.00 0.00 H new ATOM 0 HA ARG A 68 13.661 2.437 -6.196 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.790 5.382 -5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.438 4.063 -4.485 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.149 3.596 -6.066 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.346 4.495 -7.338 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.771 6.614 -6.186 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.426 5.772 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 68 17.784 6.304 -7.338 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.673 4.309 -4.428 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.380 3.866 -4.526 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.976 5.730 -7.459 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.679 4.666 -6.236 1.00 0.00 H new ATOM 1077 N SER A 69 12.145 3.041 -4.002 1.00 0.00 N ATOM 1078 CA SER A 69 11.024 2.935 -3.076 1.00 0.00 C ATOM 1079 C SER A 69 11.103 4.016 -2.002 1.00 0.00 C ATOM 1080 O SER A 69 12.067 4.780 -1.943 1.00 0.00 O ATOM 1081 CB SER A 69 11.005 1.551 -2.422 1.00 0.00 C ATOM 1082 OG SER A 69 12.140 1.362 -1.595 1.00 0.00 O ATOM 0 H SER A 69 13.056 2.852 -3.585 1.00 0.00 H new ATOM 0 HA SER A 69 10.103 3.075 -3.641 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.097 1.438 -1.830 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.981 0.781 -3.193 1.00 0.00 H new ATOM 0 HG SER A 69 12.103 0.471 -1.188 1.00 0.00 H new ATOM 1088 N CYS A 70 10.081 4.074 -1.154 1.00 0.00 N ATOM 1089 CA CYS A 70 10.032 5.060 -0.082 1.00 0.00 C ATOM 1090 C CYS A 70 11.264 4.955 0.811 1.00 0.00 C ATOM 1091 O CYS A 70 11.751 5.957 1.335 1.00 0.00 O ATOM 1092 CB CYS A 70 8.765 4.872 0.755 1.00 0.00 C ATOM 1093 SG CYS A 70 7.236 4.749 -0.229 1.00 0.00 S ATOM 0 H CYS A 70 9.276 3.449 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 70 10.017 6.051 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.871 3.970 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.672 5.708 1.448 1.00 0.00 H new ATOM 0 HG CYS A 70 6.764 5.940 -0.449 1.00 0.00 H new ATOM 1098 N GLU A 71 11.764 3.734 0.980 1.00 0.00 N ATOM 1099 CA GLU A 71 12.939 3.499 1.810 1.00 0.00 C ATOM 1100 C GLU A 71 14.219 3.827 1.047 1.00 0.00 C ATOM 1101 O GLU A 71 14.963 4.734 1.421 1.00 0.00 O ATOM 1102 CB GLU A 71 12.973 2.044 2.283 1.00 0.00 C ATOM 1103 CG GLU A 71 14.161 1.722 3.175 1.00 0.00 C ATOM 1104 CD GLU A 71 14.104 0.314 3.736 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.242 0.055 4.601 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.922 -0.528 3.309 1.00 0.00 O ATOM 0 H GLU A 71 11.374 2.894 0.553 1.00 0.00 H new ATOM 0 HA GLU A 71 12.876 4.155 2.678 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.053 1.825 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.994 1.388 1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.082 1.845 2.606 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.197 2.436 3.998 1.00 0.00 H new ATOM 1113 N ASP A 72 14.469 3.083 -0.025 1.00 0.00 N ATOM 1114 CA ASP A 72 15.658 3.294 -0.842 1.00 0.00 C ATOM 1115 C ASP A 72 15.781 4.757 -1.255 1.00 0.00 C ATOM 1116 O ASP A 72 16.881 5.308 -1.307 1.00 0.00 O ATOM 1117 CB ASP A 72 15.615 2.402 -2.084 1.00 0.00 C ATOM 1118 CG ASP A 72 16.163 1.014 -1.820 1.00 0.00 C ATOM 1119 OD1 ASP A 72 16.066 0.547 -0.665 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.688 0.393 -2.767 1.00 0.00 O ATOM 0 H ASP A 72 13.864 2.328 -0.348 1.00 0.00 H new ATOM 0 HA ASP A 72 16.531 3.029 -0.245 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.586 2.322 -2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.189 2.870 -2.884 1.00 0.00 H new ATOM 1125 N PHE A 73 14.645 5.381 -1.550 1.00 0.00 N ATOM 1126 CA PHE A 73 14.625 6.780 -1.961 1.00 0.00 C ATOM 1127 C PHE A 73 15.333 7.658 -0.933 1.00 0.00 C ATOM 1128 O PHE A 73 16.237 8.422 -1.273 1.00 0.00 O ATOM 1129 CB PHE A 73 13.184 7.257 -2.150 1.00 0.00 C ATOM 1130 CG PHE A 73 13.073 8.726 -2.447 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.700 9.271 -3.556 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.342 9.560 -1.617 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.600 10.622 -3.830 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.239 10.912 -1.886 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.867 11.443 -2.995 1.00 0.00 C ATOM 0 H PHE A 73 13.726 4.940 -1.512 1.00 0.00 H new ATOM 0 HA PHE A 73 15.155 6.862 -2.910 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.727 6.694 -2.964 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.614 7.033 -1.248 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.273 8.633 -4.213 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.847 9.149 -0.750 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.095 11.036 -4.696 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.668 11.552 -1.230 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.785 12.498 -3.209 1.00 0.00 H new ATOM 1145 N GLN A 74 14.914 7.544 0.323 1.00 0.00 N ATOM 1146 CA GLN A 74 15.507 8.329 1.399 1.00 0.00 C ATOM 1147 C GLN A 74 17.028 8.217 1.381 1.00 0.00 C ATOM 1148 O GLN A 74 17.734 9.224 1.407 1.00 0.00 O ATOM 1149 CB GLN A 74 14.967 7.866 2.753 1.00 0.00 C ATOM 1150 CG GLN A 74 15.682 8.492 3.940 1.00 0.00 C ATOM 1151 CD GLN A 74 15.384 9.971 4.086 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.311 10.358 4.551 1.00 0.00 O ATOM 1153 NE2 GLN A 74 16.336 10.809 3.690 1.00 0.00 N ATOM 0 H GLN A 74 14.167 6.916 0.620 1.00 0.00 H new ATOM 0 HA GLN A 74 15.236 9.373 1.244 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.905 8.105 2.812 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.054 6.781 2.818 1.00 0.00 H new ATOM 0 HG2 GLN A 74 15.386 7.974 4.852 1.00 0.00 H new ATOM 0 HG3 GLN A 74 16.757 8.351 3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 74 17.210 10.445 3.311 1.00 0.00 H new ATOM 0 HE22 GLN A 74 16.193 11.816 3.766 1.00 0.00 H new ATOM 1162 N ASN A 75 17.526 6.986 1.335 1.00 0.00 N ATOM 1163 CA ASN A 75 18.963 6.743 1.314 1.00 0.00 C ATOM 1164 C ASN A 75 19.637 7.557 0.213 1.00 0.00 C ATOM 1165 O ASN A 75 20.747 8.060 0.390 1.00 0.00 O ATOM 1166 CB ASN A 75 19.247 5.253 1.107 1.00 0.00 C ATOM 1167 CG ASN A 75 18.942 4.430 2.344 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.757 4.345 3.263 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.764 3.819 2.372 1.00 0.00 N ATOM 0 H ASN A 75 16.955 6.141 1.312 1.00 0.00 H new ATOM 0 HA ASN A 75 19.372 7.055 2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.651 4.885 0.272 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.294 5.120 0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.503 3.251 3.178 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.120 3.918 1.588 1.00 0.00 H new ATOM 1176 N TRP A 76 18.957 7.684 -0.921 1.00 0.00 N ATOM 1177 CA TRP A 76 19.490 8.438 -2.050 1.00 0.00 C ATOM 1178 C TRP A 76 19.491 9.933 -1.754 1.00 0.00 C ATOM 1179 O TRP A 76 20.331 10.676 -2.261 1.00 0.00 O ATOM 1180 CB TRP A 76 18.670 8.155 -3.310 1.00 0.00 C ATOM 1181 CG TRP A 76 19.109 8.959 -4.497 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.766 8.497 -5.601 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.923 10.364 -4.697 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.001 9.531 -6.475 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.493 10.686 -5.944 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.330 11.381 -3.944 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.486 11.983 -6.453 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.324 12.667 -4.450 1.00 0.00 C ATOM 1189 CH2 TRP A 76 18.898 12.959 -5.695 1.00 0.00 C ATOM 0 H TRP A 76 18.037 7.275 -1.083 1.00 0.00 H new ATOM 0 HA TRP A 76 20.519 8.119 -2.215 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.742 7.095 -3.551 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.620 8.365 -3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.058 7.470 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.477 9.451 -7.374 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.884 11.166 -2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 19.929 12.210 -7.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 17.869 13.461 -3.876 1.00 0.00 H new ATOM 0 HH2 TRP A 76 18.876 13.974 -6.063 1.00 0.00 H new ATOM 1200 N LYS A 77 18.544 10.369 -0.930 1.00 0.00 N ATOM 1201 CA LYS A 77 18.436 11.777 -0.564 1.00 0.00 C ATOM 1202 C LYS A 77 19.574 12.186 0.366 1.00 0.00 C ATOM 1203 O LYS A 77 20.227 13.207 0.150 1.00 0.00 O ATOM 1204 CB LYS A 77 17.089 12.048 0.110 1.00 0.00 C ATOM 1205 CG LYS A 77 15.893 11.685 -0.753 1.00 0.00 C ATOM 1206 CD LYS A 77 15.772 12.607 -1.955 1.00 0.00 C ATOM 1207 CE LYS A 77 15.267 13.984 -1.553 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.475 14.623 -2.640 1.00 0.00 N ATOM 0 H LYS A 77 17.840 9.767 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 77 18.505 12.370 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.039 11.484 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.030 13.104 0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 77 15.988 10.654 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 77 14.982 11.742 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.743 12.702 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.092 12.168 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.651 13.898 -0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.114 14.621 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.466 15.654 -2.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.905 14.400 -3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.500 14.262 -2.617 1.00 0.00 H new ATOM 1222 N ARG A 78 19.806 11.383 1.399 1.00 0.00 N ATOM 1223 CA ARG A 78 20.865 11.662 2.361 1.00 0.00 C ATOM 1224 C ARG A 78 22.233 11.631 1.687 1.00 0.00 C ATOM 1225 O ARG A 78 23.149 12.349 2.087 1.00 0.00 O ATOM 1226 CB ARG A 78 20.824 10.647 3.505 1.00 0.00 C ATOM 1227 CG ARG A 78 21.397 9.288 3.134 1.00 0.00 C ATOM 1228 CD ARG A 78 21.598 8.415 4.363 1.00 0.00 C ATOM 1229 NE ARG A 78 22.829 8.747 5.075 1.00 0.00 N ATOM 1230 CZ ARG A 78 24.023 8.270 4.741 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.146 7.443 3.712 1.00 0.00 N ATOM 1232 NH2 ARG A 78 25.097 8.619 5.438 1.00 0.00 N ATOM 0 H ARG A 78 19.275 10.534 1.591 1.00 0.00 H new ATOM 0 HA ARG A 78 20.701 12.661 2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.379 11.046 4.354 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.791 10.520 3.830 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.726 8.787 2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.349 9.421 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.748 8.533 5.035 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.624 7.367 4.063 1.00 0.00 H new ATOM 0 HE ARG A 78 22.769 9.380 5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.323 7.172 3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 78 25.064 7.078 3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 78 25.006 9.254 6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 78 26.013 8.252 5.181 1.00 0.00 H new ATOM 1246 N MET A 79 22.364 10.793 0.664 1.00 0.00 N ATOM 1247 CA MET A 79 23.621 10.669 -0.065 1.00 0.00 C ATOM 1248 C MET A 79 23.765 11.785 -1.095 1.00 0.00 C ATOM 1249 O MET A 79 24.788 12.466 -1.147 1.00 0.00 O ATOM 1250 CB MET A 79 23.701 9.307 -0.758 1.00 0.00 C ATOM 1251 CG MET A 79 23.828 8.140 0.208 1.00 0.00 C ATOM 1252 SD MET A 79 24.134 6.574 -0.631 1.00 0.00 S ATOM 1253 CE MET A 79 22.757 6.528 -1.775 1.00 0.00 C ATOM 0 H MET A 79 21.616 10.190 0.321 1.00 0.00 H new ATOM 0 HA MET A 79 24.438 10.753 0.652 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.810 9.167 -1.369 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.555 9.302 -1.435 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.641 8.338 0.906 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.914 8.060 0.797 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.746 5.569 -2.292 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.824 6.655 -1.226 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.862 7.332 -2.504 1.00 0.00 H new ATOM 1263 N ASN A 80 22.733 11.967 -1.912 1.00 0.00 N ATOM 1264 CA ASN A 80 22.745 13.000 -2.941 1.00 0.00 C ATOM 1265 C ASN A 80 22.584 14.385 -2.323 1.00 0.00 C ATOM 1266 O ASN A 80 23.487 15.218 -2.396 1.00 0.00 O ATOM 1267 CB ASN A 80 21.630 12.750 -3.958 1.00 0.00 C ATOM 1268 CG ASN A 80 21.960 11.618 -4.912 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.258 11.846 -6.084 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.908 10.389 -4.412 1.00 0.00 N ATOM 0 H ASN A 80 21.878 11.412 -1.881 1.00 0.00 H new ATOM 0 HA ASN A 80 23.708 12.959 -3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.705 12.518 -3.429 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.451 13.662 -4.528 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.120 9.587 -5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.656 10.247 -3.434 1.00 0.00 H new ATOM 1277 N SER A 81 21.427 14.624 -1.713 1.00 0.00 N ATOM 1278 CA SER A 81 21.145 15.909 -1.085 1.00 0.00 C ATOM 1279 C SER A 81 21.900 16.046 0.234 1.00 0.00 C ATOM 1280 O SER A 81 21.484 15.509 1.259 1.00 0.00 O ATOM 1281 CB SER A 81 19.642 16.064 -0.843 1.00 0.00 C ATOM 1282 OG SER A 81 19.377 17.126 0.057 1.00 0.00 O ATOM 0 H SER A 81 20.670 13.944 -1.641 1.00 0.00 H new ATOM 0 HA SER A 81 21.480 16.696 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.135 16.251 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.237 15.134 -0.443 1.00 0.00 H new ATOM 0 HG SER A 81 18.410 17.205 0.194 1.00 0.00 H new