USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 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 163:sc= -2.96! USER MOD Set 1.2: A 57 CYS SG : rot -39:sc= -2.02 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -3.82! C(o=-9.9!,f=-11!) USER MOD Set 1.4: A 70 CYS SG : rot -85:sc= -1.12 USER MOD Set 2.1: A 28 CYS SG : rot -164:sc= 1.1 USER MOD Set 2.2: A 31 CYS SG : rot 150:sc= -0.215 USER MOD Set 2.3: A 46 CYS SG : rot 135:sc= 0.191 USER MOD Set 2.4: A 49 CYS SG : rot -79:sc= -6.13! USER MOD Set 2.5: A 51 GLN : amide:sc= -0.0906 K(o=-5.1,f=-7.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00704 X(o=-0.007,f=0) USER MOD Single : A 32 SER OG : rot -7:sc= 0.454 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.232! K(o=0.23!,f=-0.85) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.67 K(o=-2.7,f=-5.2!) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 170:sc= -1.13 (180deg=-1.43) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 64 GLN : amide:sc= -0.0797 K(o=-0.08,f=-0.6) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= 0.106 X(o=0.11,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.304) USER MOD Single : A 79 MET CE :methyl -172:sc= -0.398 (180deg=-0.625) USER MOD Single : A 80 ASN : amide:sc= -5.02! C(o=-5!,f=-5.4!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.214 1.668 0.126 1.00 0.00 N ATOM 320 CA PRO A 23 -10.154 1.105 -0.716 1.00 0.00 C ATOM 321 C PRO A 23 -8.775 1.639 -0.347 1.00 0.00 C ATOM 322 O PRO A 23 -7.868 0.873 -0.020 1.00 0.00 O ATOM 323 CB PRO A 23 -10.543 1.557 -2.126 1.00 0.00 C ATOM 324 CG PRO A 23 -11.353 2.790 -1.918 1.00 0.00 C ATOM 325 CD PRO A 23 -12.086 2.590 -0.620 1.00 0.00 C ATOM 0 HA PRO A 23 -10.078 0.023 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.661 1.760 -2.734 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.117 0.789 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.715 3.673 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.051 2.942 -2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.225 3.531 -0.088 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.077 2.165 -0.780 1.00 0.00 H new ATOM 333 N LYS A 24 -8.622 2.957 -0.400 1.00 0.00 N ATOM 334 CA LYS A 24 -7.354 3.596 -0.070 1.00 0.00 C ATOM 335 C LYS A 24 -7.482 5.115 -0.108 1.00 0.00 C ATOM 336 O LYS A 24 -7.539 5.716 -1.181 1.00 0.00 O ATOM 337 CB LYS A 24 -6.262 3.141 -1.042 1.00 0.00 C ATOM 338 CG LYS A 24 -4.886 3.691 -0.710 1.00 0.00 C ATOM 339 CD LYS A 24 -4.476 3.348 0.712 1.00 0.00 C ATOM 340 CE LYS A 24 -4.740 4.505 1.663 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.970 4.369 2.930 1.00 0.00 N ATOM 0 H LYS A 24 -9.362 3.605 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.079 3.298 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.218 2.052 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.534 3.450 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.153 3.286 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.885 4.773 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.024 2.468 1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.417 3.092 0.735 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.475 5.443 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.805 4.553 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.178 5.177 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.241 3.486 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.952 4.349 2.717 1.00 0.00 H new ATOM 355 N PHE A 25 -7.526 5.730 1.069 1.00 0.00 N ATOM 356 CA PHE A 25 -7.648 7.180 1.170 1.00 0.00 C ATOM 357 C PHE A 25 -6.339 7.863 0.787 1.00 0.00 C ATOM 358 O PHE A 25 -5.337 7.752 1.495 1.00 0.00 O ATOM 359 CB PHE A 25 -8.049 7.582 2.591 1.00 0.00 C ATOM 360 CG PHE A 25 -8.765 8.900 2.661 1.00 0.00 C ATOM 361 CD1 PHE A 25 -10.036 9.043 2.128 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.167 9.997 3.260 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.698 10.255 2.191 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.824 11.211 3.327 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.090 11.341 2.791 1.00 0.00 C ATOM 0 H PHE A 25 -7.479 5.247 1.966 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.424 7.504 0.476 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.689 6.807 3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.155 7.630 3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.515 8.197 1.658 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.176 9.902 3.679 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.689 10.353 1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.347 12.058 3.798 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.604 12.290 2.841 1.00 0.00 H new ATOM 375 N LEU A 26 -6.354 8.570 -0.338 1.00 0.00 N ATOM 376 CA LEU A 26 -5.169 9.272 -0.818 1.00 0.00 C ATOM 377 C LEU A 26 -5.361 10.782 -0.738 1.00 0.00 C ATOM 378 O LEU A 26 -6.275 11.335 -1.350 1.00 0.00 O ATOM 379 CB LEU A 26 -4.856 8.861 -2.258 1.00 0.00 C ATOM 380 CG LEU A 26 -3.462 9.221 -2.771 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.503 9.525 -4.260 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.899 10.406 -1.999 1.00 0.00 C ATOM 0 H LEU A 26 -7.175 8.672 -0.935 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.330 8.997 -0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.985 7.782 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.593 9.323 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.806 8.365 -2.614 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.502 9.779 -4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.863 8.649 -4.800 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.174 10.365 -4.442 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.906 10.648 -2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.555 11.267 -2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.832 10.152 -0.941 1.00 0.00 H new ATOM 394 N TRP A 27 -4.493 11.445 0.019 1.00 0.00 N ATOM 395 CA TRP A 27 -4.566 12.893 0.177 1.00 0.00 C ATOM 396 C TRP A 27 -3.172 13.499 0.295 1.00 0.00 C ATOM 397 O TRP A 27 -2.188 12.784 0.488 1.00 0.00 O ATOM 398 CB TRP A 27 -5.398 13.251 1.409 1.00 0.00 C ATOM 399 CG TRP A 27 -4.822 12.724 2.688 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.698 11.960 2.828 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.341 12.921 4.008 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.488 11.669 4.154 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.482 12.248 4.899 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.448 13.601 4.524 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -4.697 12.237 6.274 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.660 13.588 5.889 1.00 0.00 C ATOM 407 CH2 TRP A 27 -5.788 12.911 6.752 1.00 0.00 C ATOM 0 H TRP A 27 -3.731 11.003 0.533 1.00 0.00 H new ATOM 0 HA TRP A 27 -5.047 13.306 -0.710 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.485 14.335 1.478 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.407 12.858 1.284 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.067 11.633 2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.717 11.112 4.524 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.125 14.127 3.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.026 11.715 6.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.513 14.109 6.298 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.981 12.921 7.815 1.00 0.00 H new ATOM 418 N CYS A 28 -3.094 14.820 0.180 1.00 0.00 N ATOM 419 CA CYS A 28 -1.820 15.523 0.274 1.00 0.00 C ATOM 420 C CYS A 28 -1.269 15.460 1.695 1.00 0.00 C ATOM 421 O CYS A 28 -2.024 15.478 2.667 1.00 0.00 O ATOM 422 CB CYS A 28 -1.985 16.981 -0.157 1.00 0.00 C ATOM 423 SG CYS A 28 -0.518 17.685 -0.976 1.00 0.00 S ATOM 0 H CYS A 28 -3.899 15.426 0.021 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.112 15.032 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.836 17.054 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.222 17.583 0.720 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.618 18.981 -1.007 1.00 0.00 H new ATOM 428 N ALA A 29 0.054 15.387 1.808 1.00 0.00 N ATOM 429 CA ALA A 29 0.707 15.324 3.110 1.00 0.00 C ATOM 430 C ALA A 29 0.415 16.575 3.931 1.00 0.00 C ATOM 431 O ALA A 29 0.542 16.567 5.155 1.00 0.00 O ATOM 432 CB ALA A 29 2.208 15.141 2.938 1.00 0.00 C ATOM 0 H ALA A 29 0.694 15.370 1.014 1.00 0.00 H new ATOM 0 HA ALA A 29 0.307 14.466 3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.684 15.096 3.918 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.402 14.215 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.615 15.981 2.376 1.00 0.00 H new ATOM 438 N GLN A 30 0.025 17.647 3.250 1.00 0.00 N ATOM 439 CA GLN A 30 -0.283 18.906 3.918 1.00 0.00 C ATOM 440 C GLN A 30 -1.735 19.307 3.681 1.00 0.00 C ATOM 441 O GLN A 30 -2.502 19.493 4.626 1.00 0.00 O ATOM 442 CB GLN A 30 0.651 20.012 3.424 1.00 0.00 C ATOM 443 CG GLN A 30 0.644 20.186 1.914 1.00 0.00 C ATOM 444 CD GLN A 30 1.896 20.866 1.399 1.00 0.00 C ATOM 445 OE1 GLN A 30 1.854 22.011 0.947 1.00 0.00 O ATOM 446 NE2 GLN A 30 3.021 20.163 1.464 1.00 0.00 N ATOM 0 H GLN A 30 -0.085 17.669 2.236 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.134 18.766 4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.364 20.954 3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.667 19.791 3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.545 19.209 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.228 20.771 1.624 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.010 19.217 1.846 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.896 20.569 1.132 1.00 0.00 H new ATOM 455 N CYS A 31 -2.107 19.440 2.412 1.00 0.00 N ATOM 456 CA CYS A 31 -3.467 19.820 2.049 1.00 0.00 C ATOM 457 C CYS A 31 -4.476 18.805 2.579 1.00 0.00 C ATOM 458 O CYS A 31 -5.649 19.123 2.772 1.00 0.00 O ATOM 459 CB CYS A 31 -3.598 19.940 0.529 1.00 0.00 C ATOM 460 SG CYS A 31 -2.251 20.877 -0.261 1.00 0.00 S ATOM 0 H CYS A 31 -1.485 19.290 1.618 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.680 20.788 2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.632 18.939 0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.547 20.421 0.294 1.00 0.00 H new ATOM 0 HG CYS A 31 -2.052 20.422 -1.462 1.00 0.00 H new ATOM 465 N SER A 32 -4.009 17.582 2.812 1.00 0.00 N ATOM 466 CA SER A 32 -4.870 16.519 3.316 1.00 0.00 C ATOM 467 C SER A 32 -6.243 16.570 2.651 1.00 0.00 C ATOM 468 O SER A 32 -7.270 16.392 3.307 1.00 0.00 O ATOM 469 CB SER A 32 -5.022 16.633 4.834 1.00 0.00 C ATOM 470 OG SER A 32 -5.806 17.760 5.185 1.00 0.00 O ATOM 0 H SER A 32 -3.040 17.303 2.660 1.00 0.00 H new ATOM 0 HA SER A 32 -4.404 15.563 3.075 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.486 15.727 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.038 16.712 5.296 1.00 0.00 H new ATOM 0 HG SER A 32 -5.992 18.291 4.383 1.00 0.00 H new ATOM 476 N PHE A 33 -6.252 16.815 1.345 1.00 0.00 N ATOM 477 CA PHE A 33 -7.497 16.891 0.591 1.00 0.00 C ATOM 478 C PHE A 33 -8.474 15.810 1.043 1.00 0.00 C ATOM 479 O PHE A 33 -9.495 16.101 1.664 1.00 0.00 O ATOM 480 CB PHE A 33 -7.220 16.750 -0.908 1.00 0.00 C ATOM 481 CG PHE A 33 -8.305 17.322 -1.775 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.630 16.971 -1.571 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.000 18.209 -2.794 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.631 17.495 -2.367 1.00 0.00 C ATOM 485 CE2 PHE A 33 -8.997 18.737 -3.593 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.313 18.379 -3.380 1.00 0.00 C ATOM 0 H PHE A 33 -5.411 16.964 0.787 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.948 17.865 0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.278 17.246 -1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.093 15.694 -1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.883 16.280 -0.781 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -6.972 18.491 -2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.660 17.214 -2.197 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.746 19.429 -4.383 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.093 18.789 -4.004 1.00 0.00 H new ATOM 496 N GLY A 34 -8.153 14.560 0.725 1.00 0.00 N ATOM 497 CA GLY A 34 -9.011 13.453 1.105 1.00 0.00 C ATOM 498 C GLY A 34 -9.864 12.959 -0.047 1.00 0.00 C ATOM 499 O GLY A 34 -11.016 13.367 -0.195 1.00 0.00 O ATOM 0 H GLY A 34 -7.313 14.294 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.397 12.632 1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.658 13.764 1.925 1.00 0.00 H new ATOM 503 N PHE A 35 -9.298 12.079 -0.866 1.00 0.00 N ATOM 504 CA PHE A 35 -10.013 11.531 -2.012 1.00 0.00 C ATOM 505 C PHE A 35 -9.390 10.213 -2.462 1.00 0.00 C ATOM 506 O PHE A 35 -8.169 10.096 -2.569 1.00 0.00 O ATOM 507 CB PHE A 35 -10.009 12.532 -3.169 1.00 0.00 C ATOM 508 CG PHE A 35 -8.640 12.800 -3.725 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.974 11.831 -4.458 1.00 0.00 C ATOM 510 CD2 PHE A 35 -8.019 14.020 -3.515 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.713 12.075 -4.970 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.759 14.270 -4.025 1.00 0.00 C ATOM 513 CZ PHE A 35 -6.106 13.296 -4.754 1.00 0.00 C ATOM 0 H PHE A 35 -8.346 11.730 -0.757 1.00 0.00 H new ATOM 0 HA PHE A 35 -11.043 11.341 -1.709 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.649 12.155 -3.967 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.444 13.471 -2.828 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.445 10.875 -4.631 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.526 14.785 -2.946 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.203 11.311 -5.538 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.286 15.226 -3.854 1.00 0.00 H new ATOM 0 HZ PHE A 35 -5.122 13.489 -5.155 1.00 0.00 H new ATOM 523 N ILE A 36 -10.237 9.224 -2.725 1.00 0.00 N ATOM 524 CA ILE A 36 -9.770 7.915 -3.164 1.00 0.00 C ATOM 525 C ILE A 36 -9.147 7.991 -4.553 1.00 0.00 C ATOM 526 O ILE A 36 -9.663 8.672 -5.440 1.00 0.00 O ATOM 527 CB ILE A 36 -10.916 6.886 -3.183 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.648 6.880 -1.840 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.378 5.500 -3.506 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.799 6.383 -0.691 1.00 0.00 C ATOM 0 H ILE A 36 -11.250 9.304 -2.642 1.00 0.00 H new ATOM 0 HA ILE A 36 -9.015 7.593 -2.447 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.626 7.169 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.990 7.891 -1.618 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.536 6.254 -1.922 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.200 4.784 -3.516 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.898 5.515 -4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.650 5.207 -2.749 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.383 6.406 0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.478 5.361 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.924 7.023 -0.582 1.00 0.00 H new ATOM 542 N TYR A 37 -8.036 7.287 -4.737 1.00 0.00 N ATOM 543 CA TYR A 37 -7.341 7.276 -6.019 1.00 0.00 C ATOM 544 C TYR A 37 -7.308 5.869 -6.608 1.00 0.00 C ATOM 545 O TYR A 37 -7.477 5.685 -7.812 1.00 0.00 O ATOM 546 CB TYR A 37 -5.916 7.806 -5.855 1.00 0.00 C ATOM 547 CG TYR A 37 -4.933 6.762 -5.374 1.00 0.00 C ATOM 548 CD1 TYR A 37 -5.073 6.171 -4.124 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.864 6.367 -6.169 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.178 5.218 -3.680 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.965 5.413 -5.733 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.126 4.842 -4.488 1.00 0.00 C ATOM 553 OH TYR A 37 -2.231 3.892 -4.050 1.00 0.00 O ATOM 0 H TYR A 37 -7.597 6.716 -4.015 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.886 7.925 -6.705 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.573 8.203 -6.810 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.925 8.637 -5.149 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.896 6.462 -3.489 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.734 6.813 -7.144 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.301 4.770 -2.705 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.140 5.116 -6.364 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.551 3.741 -4.739 1.00 0.00 H new ATOM 563 N GLU A 38 -7.089 4.879 -5.747 1.00 0.00 N ATOM 564 CA GLU A 38 -7.033 3.488 -6.182 1.00 0.00 C ATOM 565 C GLU A 38 -6.289 3.362 -7.508 1.00 0.00 C ATOM 566 O GLU A 38 -6.794 2.768 -8.461 1.00 0.00 O ATOM 567 CB GLU A 38 -8.446 2.917 -6.321 1.00 0.00 C ATOM 568 CG GLU A 38 -9.161 2.732 -4.993 1.00 0.00 C ATOM 569 CD GLU A 38 -10.629 2.392 -5.163 1.00 0.00 C ATOM 570 OE1 GLU A 38 -10.952 1.191 -5.267 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.455 3.329 -5.192 1.00 0.00 O ATOM 0 H GLU A 38 -6.948 5.014 -4.746 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.491 2.919 -5.426 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.036 3.581 -6.953 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.392 1.956 -6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.671 1.939 -4.428 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.069 3.645 -4.405 1.00 0.00 H new ATOM 578 N ARG A 39 -5.087 3.925 -7.561 1.00 0.00 N ATOM 579 CA ARG A 39 -4.273 3.878 -8.770 1.00 0.00 C ATOM 580 C ARG A 39 -3.027 3.025 -8.554 1.00 0.00 C ATOM 581 O ARG A 39 -2.608 2.798 -7.419 1.00 0.00 O ATOM 582 CB ARG A 39 -3.869 5.291 -9.195 1.00 0.00 C ATOM 583 CG ARG A 39 -3.504 5.404 -10.666 1.00 0.00 C ATOM 584 CD ARG A 39 -4.726 5.250 -11.557 1.00 0.00 C ATOM 585 NE ARG A 39 -4.365 5.161 -12.969 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.136 4.593 -13.890 1.00 0.00 C ATOM 587 NH1 ARG A 39 -6.304 4.066 -13.549 1.00 0.00 N ATOM 588 NH2 ARG A 39 -4.739 4.551 -15.156 1.00 0.00 N ATOM 0 H ARG A 39 -4.655 4.419 -6.781 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.870 3.425 -9.561 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.690 5.975 -8.980 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.020 5.613 -8.593 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.036 6.371 -10.853 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.769 4.640 -10.919 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.276 4.355 -11.266 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.394 6.098 -11.406 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.472 5.556 -13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.613 4.096 -12.577 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.894 3.631 -14.258 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.841 4.955 -15.423 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.332 4.115 -15.862 1.00 0.00 H new ATOM 602 N GLU A 40 -2.440 2.554 -9.650 1.00 0.00 N ATOM 603 CA GLU A 40 -1.243 1.725 -9.579 1.00 0.00 C ATOM 604 C GLU A 40 0.017 2.585 -9.616 1.00 0.00 C ATOM 605 O GLU A 40 1.015 2.268 -8.969 1.00 0.00 O ATOM 606 CB GLU A 40 -1.222 0.721 -10.734 1.00 0.00 C ATOM 607 CG GLU A 40 -1.327 1.367 -12.105 1.00 0.00 C ATOM 608 CD GLU A 40 -0.684 0.532 -13.194 1.00 0.00 C ATOM 609 OE1 GLU A 40 0.416 -0.009 -12.957 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.282 0.419 -14.285 1.00 0.00 O ATOM 0 H GLU A 40 -2.774 2.732 -10.597 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.264 1.181 -8.634 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.300 0.142 -10.684 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.046 0.019 -10.609 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.378 1.527 -12.348 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.853 2.348 -12.077 1.00 0.00 H new ATOM 617 N GLN A 41 -0.038 3.673 -10.377 1.00 0.00 N ATOM 618 CA GLN A 41 1.100 4.577 -10.499 1.00 0.00 C ATOM 619 C GLN A 41 1.350 5.316 -9.189 1.00 0.00 C ATOM 620 O GLN A 41 0.451 5.451 -8.358 1.00 0.00 O ATOM 621 CB GLN A 41 0.861 5.581 -11.628 1.00 0.00 C ATOM 622 CG GLN A 41 -0.436 6.362 -11.483 1.00 0.00 C ATOM 623 CD GLN A 41 -0.505 7.556 -12.415 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.853 7.423 -13.588 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.174 8.732 -11.895 1.00 0.00 N ATOM 0 H GLN A 41 -0.857 3.950 -10.918 1.00 0.00 H new ATOM 0 HA GLN A 41 1.983 3.982 -10.733 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.695 6.282 -11.663 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.851 5.050 -12.580 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.279 5.700 -11.683 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.537 6.704 -10.453 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.109 8.796 -10.917 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.202 9.572 -12.473 1.00 0.00 H new ATOM 634 N LEU A 42 2.577 5.794 -9.010 1.00 0.00 N ATOM 635 CA LEU A 42 2.946 6.520 -7.800 1.00 0.00 C ATOM 636 C LEU A 42 2.835 8.026 -8.013 1.00 0.00 C ATOM 637 O LEU A 42 2.843 8.800 -7.057 1.00 0.00 O ATOM 638 CB LEU A 42 4.371 6.157 -7.378 1.00 0.00 C ATOM 639 CG LEU A 42 4.526 4.859 -6.584 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.937 4.311 -6.727 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.186 5.087 -5.119 1.00 0.00 C ATOM 0 H LEU A 42 3.333 5.692 -9.687 1.00 0.00 H new ATOM 0 HA LEU A 42 2.254 6.232 -7.008 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.987 6.087 -8.274 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.771 6.976 -6.779 1.00 0.00 H new ATOM 0 HG LEU A 42 3.830 4.123 -6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.028 3.387 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.144 4.109 -7.778 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.652 5.043 -6.350 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.302 4.153 -4.569 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.857 5.839 -4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.156 5.433 -5.034 1.00 0.00 H new ATOM 653 N GLU A 43 2.730 8.434 -9.274 1.00 0.00 N ATOM 654 CA GLU A 43 2.616 9.848 -9.612 1.00 0.00 C ATOM 655 C GLU A 43 1.249 10.394 -9.211 1.00 0.00 C ATOM 656 O GLU A 43 0.264 10.221 -9.928 1.00 0.00 O ATOM 657 CB GLU A 43 2.840 10.056 -11.111 1.00 0.00 C ATOM 658 CG GLU A 43 4.292 10.310 -11.480 1.00 0.00 C ATOM 659 CD GLU A 43 4.669 11.776 -11.393 1.00 0.00 C ATOM 660 OE1 GLU A 43 3.849 12.624 -11.803 1.00 0.00 O ATOM 661 OE2 GLU A 43 5.783 12.075 -10.915 1.00 0.00 O ATOM 0 H GLU A 43 2.722 7.806 -10.078 1.00 0.00 H new ATOM 0 HA GLU A 43 3.382 10.391 -9.058 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.486 9.176 -11.648 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.236 10.899 -11.447 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.937 9.733 -10.818 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.473 9.952 -12.493 1.00 0.00 H new ATOM 668 N ALA A 44 1.198 11.055 -8.058 1.00 0.00 N ATOM 669 CA ALA A 44 -0.047 11.628 -7.561 1.00 0.00 C ATOM 670 C ALA A 44 0.016 13.152 -7.552 1.00 0.00 C ATOM 671 O ALA A 44 0.835 13.746 -6.851 1.00 0.00 O ATOM 672 CB ALA A 44 -0.350 11.102 -6.166 1.00 0.00 C ATOM 0 H ALA A 44 2.004 11.206 -7.452 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.851 11.327 -8.233 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.282 11.538 -5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.446 10.017 -6.199 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.461 11.374 -5.491 1.00 0.00 H new ATOM 678 N THR A 45 -0.855 13.780 -8.336 1.00 0.00 N ATOM 679 CA THR A 45 -0.897 15.234 -8.420 1.00 0.00 C ATOM 680 C THR A 45 -2.042 15.800 -7.587 1.00 0.00 C ATOM 681 O THR A 45 -3.162 15.289 -7.624 1.00 0.00 O ATOM 682 CB THR A 45 -1.054 15.709 -9.877 1.00 0.00 C ATOM 683 OG1 THR A 45 0.030 15.216 -10.672 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.093 17.228 -9.950 1.00 0.00 C ATOM 0 H THR A 45 -1.541 13.304 -8.922 1.00 0.00 H new ATOM 0 HA THR A 45 0.051 15.600 -8.027 1.00 0.00 H new ATOM 0 HB THR A 45 -1.995 15.318 -10.264 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.078 15.521 -11.597 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.204 17.540 -10.989 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.936 17.599 -9.368 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.166 17.636 -9.546 1.00 0.00 H new ATOM 692 N CYS A 46 -1.755 16.858 -6.836 1.00 0.00 N ATOM 693 CA CYS A 46 -2.760 17.494 -5.994 1.00 0.00 C ATOM 694 C CYS A 46 -3.728 18.323 -6.834 1.00 0.00 C ATOM 695 O CYS A 46 -3.331 19.213 -7.586 1.00 0.00 O ATOM 696 CB CYS A 46 -2.089 18.382 -4.945 1.00 0.00 C ATOM 697 SG CYS A 46 -2.977 18.459 -3.356 1.00 0.00 S ATOM 0 H CYS A 46 -0.833 17.293 -6.794 1.00 0.00 H new ATOM 0 HA CYS A 46 -3.324 16.710 -5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.078 18.015 -4.767 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.995 19.391 -5.346 1.00 0.00 H new ATOM 0 HG CYS A 46 -2.129 18.331 -2.379 1.00 0.00 H new ATOM 702 N PRO A 47 -5.029 18.025 -6.703 1.00 0.00 N ATOM 703 CA PRO A 47 -6.081 18.732 -7.440 1.00 0.00 C ATOM 704 C PRO A 47 -6.261 20.168 -6.961 1.00 0.00 C ATOM 705 O PRO A 47 -7.206 20.849 -7.356 1.00 0.00 O ATOM 706 CB PRO A 47 -7.336 17.908 -7.144 1.00 0.00 C ATOM 707 CG PRO A 47 -7.054 17.242 -5.841 1.00 0.00 C ATOM 708 CD PRO A 47 -5.574 16.977 -5.824 1.00 0.00 C ATOM 0 HA PRO A 47 -5.849 18.815 -8.502 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.220 18.542 -7.081 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.524 17.176 -7.930 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.346 17.879 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.618 16.314 -5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.165 17.046 -4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.340 15.979 -6.196 1.00 0.00 H new ATOM 716 N GLN A 48 -5.347 20.621 -6.108 1.00 0.00 N ATOM 717 CA GLN A 48 -5.406 21.977 -5.576 1.00 0.00 C ATOM 718 C GLN A 48 -4.051 22.667 -5.691 1.00 0.00 C ATOM 719 O GLN A 48 -3.946 23.765 -6.238 1.00 0.00 O ATOM 720 CB GLN A 48 -5.858 21.954 -4.114 1.00 0.00 C ATOM 721 CG GLN A 48 -5.064 20.990 -3.248 1.00 0.00 C ATOM 722 CD GLN A 48 -5.718 20.741 -1.903 1.00 0.00 C ATOM 723 OE1 GLN A 48 -5.785 19.605 -1.433 1.00 0.00 O ATOM 724 NE2 GLN A 48 -6.206 21.805 -1.275 1.00 0.00 N ATOM 0 H GLN A 48 -4.558 20.069 -5.771 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.130 22.540 -6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.771 22.958 -3.699 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.913 21.682 -4.073 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.952 20.042 -3.774 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.061 21.389 -3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.129 22.729 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.658 21.698 -0.367 1.00 0.00 H new ATOM 733 N CYS A 49 -3.015 22.016 -5.172 1.00 0.00 N ATOM 734 CA CYS A 49 -1.666 22.566 -5.216 1.00 0.00 C ATOM 735 C CYS A 49 -0.883 21.993 -6.394 1.00 0.00 C ATOM 736 O CYS A 49 0.255 22.390 -6.649 1.00 0.00 O ATOM 737 CB CYS A 49 -0.930 22.271 -3.908 1.00 0.00 C ATOM 738 SG CYS A 49 -0.322 20.559 -3.766 1.00 0.00 S ATOM 0 H CYS A 49 -3.085 21.106 -4.716 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.744 23.645 -5.345 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.085 22.954 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.599 22.478 -3.073 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.306 19.775 -3.439 1.00 0.00 H new ATOM 743 N HIS A 50 -1.499 21.056 -7.108 1.00 0.00 N ATOM 744 CA HIS A 50 -0.860 20.429 -8.259 1.00 0.00 C ATOM 745 C HIS A 50 0.565 20.000 -7.923 1.00 0.00 C ATOM 746 O HIS A 50 1.490 20.227 -8.702 1.00 0.00 O ATOM 747 CB HIS A 50 -0.849 21.389 -9.449 1.00 0.00 C ATOM 748 CG HIS A 50 -2.204 21.921 -9.802 1.00 0.00 C ATOM 749 ND1 HIS A 50 -2.518 23.263 -9.767 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.329 21.283 -10.201 1.00 0.00 C ATOM 751 CE1 HIS A 50 -3.779 23.427 -10.127 1.00 0.00 C ATOM 752 NE2 HIS A 50 -4.293 22.241 -10.397 1.00 0.00 N ATOM 0 H HIS A 50 -2.439 20.715 -6.910 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.435 19.541 -8.523 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.187 22.225 -9.225 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.432 20.876 -10.316 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.447 20.218 -10.339 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.300 24.371 -10.190 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.250 22.065 -10.702 1.00 0.00 H new ATOM 760 N GLN A 51 0.732 19.380 -6.759 1.00 0.00 N ATOM 761 CA GLN A 51 2.045 18.922 -6.320 1.00 0.00 C ATOM 762 C GLN A 51 2.174 17.410 -6.476 1.00 0.00 C ATOM 763 O GLN A 51 1.290 16.655 -6.070 1.00 0.00 O ATOM 764 CB GLN A 51 2.286 19.318 -4.863 1.00 0.00 C ATOM 765 CG GLN A 51 3.664 18.935 -4.348 1.00 0.00 C ATOM 766 CD GLN A 51 3.987 19.575 -3.012 1.00 0.00 C ATOM 767 OE1 GLN A 51 3.424 20.610 -2.654 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.897 18.960 -2.265 1.00 0.00 N ATOM 0 H GLN A 51 -0.025 19.184 -6.104 1.00 0.00 H new ATOM 0 HA GLN A 51 2.797 19.400 -6.948 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.156 20.396 -4.762 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.529 18.846 -4.237 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.723 17.851 -4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.416 19.231 -5.079 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.339 18.104 -2.601 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.154 19.344 -1.356 1.00 0.00 H new ATOM 777 N THR A 52 3.281 16.974 -7.069 1.00 0.00 N ATOM 778 CA THR A 52 3.525 15.552 -7.281 1.00 0.00 C ATOM 779 C THR A 52 4.084 14.897 -6.023 1.00 0.00 C ATOM 780 O THR A 52 5.263 15.052 -5.703 1.00 0.00 O ATOM 781 CB THR A 52 4.503 15.318 -8.447 1.00 0.00 C ATOM 782 OG1 THR A 52 4.103 16.089 -9.585 1.00 0.00 O ATOM 783 CG2 THR A 52 4.558 13.844 -8.820 1.00 0.00 C ATOM 0 H THR A 52 4.023 17.585 -7.411 1.00 0.00 H new ATOM 0 HA THR A 52 2.564 15.099 -7.527 1.00 0.00 H new ATOM 0 HB THR A 52 5.496 15.633 -8.127 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.731 15.936 -10.321 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.255 13.703 -9.646 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.892 13.263 -7.960 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.566 13.508 -9.122 1.00 0.00 H new ATOM 791 N PHE A 53 3.232 14.165 -5.314 1.00 0.00 N ATOM 792 CA PHE A 53 3.642 13.486 -4.090 1.00 0.00 C ATOM 793 C PHE A 53 3.337 11.993 -4.168 1.00 0.00 C ATOM 794 O PHE A 53 2.350 11.580 -4.778 1.00 0.00 O ATOM 795 CB PHE A 53 2.935 14.100 -2.880 1.00 0.00 C ATOM 796 CG PHE A 53 1.477 13.749 -2.796 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.544 14.415 -3.575 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.039 12.753 -1.938 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.798 14.094 -3.498 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.302 12.427 -1.857 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.222 13.098 -2.640 1.00 0.00 C ATOM 0 H PHE A 53 2.253 14.026 -5.566 1.00 0.00 H new ATOM 0 HA PHE A 53 4.719 13.613 -3.976 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.434 13.767 -1.970 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.038 15.184 -2.921 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.869 15.193 -4.250 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.754 12.225 -1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.515 14.622 -4.109 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.630 11.649 -1.183 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.270 12.844 -2.581 1.00 0.00 H new ATOM 811 N CYS A 54 4.191 11.187 -3.547 1.00 0.00 N ATOM 812 CA CYS A 54 4.016 9.740 -3.545 1.00 0.00 C ATOM 813 C CYS A 54 2.686 9.354 -2.903 1.00 0.00 C ATOM 814 O CYS A 54 2.145 10.092 -2.080 1.00 0.00 O ATOM 815 CB CYS A 54 5.170 9.066 -2.800 1.00 0.00 C ATOM 816 SG CYS A 54 5.217 7.255 -2.985 1.00 0.00 S ATOM 0 H CYS A 54 5.013 11.512 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 54 4.013 9.398 -4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.112 9.482 -3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.096 9.311 -1.740 1.00 0.00 H new ATOM 0 HG CYS A 54 6.391 6.814 -2.643 1.00 0.00 H new ATOM 821 N VAL A 55 2.166 8.192 -3.286 1.00 0.00 N ATOM 822 CA VAL A 55 0.901 7.706 -2.747 1.00 0.00 C ATOM 823 C VAL A 55 1.129 6.797 -1.545 1.00 0.00 C ATOM 824 O VAL A 55 0.229 6.590 -0.731 1.00 0.00 O ATOM 825 CB VAL A 55 0.096 6.939 -3.812 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.281 7.859 -4.963 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.885 5.739 -4.314 1.00 0.00 C ATOM 0 H VAL A 55 2.601 7.570 -3.967 1.00 0.00 H new ATOM 0 HA VAL A 55 0.333 8.582 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.824 6.575 -3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.849 7.299 -5.705 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.888 8.682 -4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.624 8.256 -5.423 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.301 5.208 -5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.822 6.078 -4.755 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.098 5.069 -3.481 1.00 0.00 H new ATOM 837 N ARG A 56 2.339 6.257 -1.439 1.00 0.00 N ATOM 838 CA ARG A 56 2.685 5.369 -0.336 1.00 0.00 C ATOM 839 C ARG A 56 3.226 6.162 0.851 1.00 0.00 C ATOM 840 O ARG A 56 2.545 6.329 1.863 1.00 0.00 O ATOM 841 CB ARG A 56 3.721 4.338 -0.789 1.00 0.00 C ATOM 842 CG ARG A 56 3.161 3.288 -1.734 1.00 0.00 C ATOM 843 CD ARG A 56 4.269 2.460 -2.366 1.00 0.00 C ATOM 844 NE ARG A 56 3.741 1.405 -3.226 1.00 0.00 N ATOM 845 CZ ARG A 56 4.403 0.288 -3.510 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.611 0.083 -3.004 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.856 -0.626 -4.301 1.00 0.00 N ATOM 0 H ARG A 56 3.096 6.419 -2.103 1.00 0.00 H new ATOM 0 HA ARG A 56 1.779 4.850 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.545 4.855 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.135 3.841 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.481 2.633 -1.190 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.578 3.774 -2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.920 3.111 -2.949 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.882 2.016 -1.582 1.00 0.00 H new ATOM 0 HE ARG A 56 2.814 1.532 -3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.034 0.783 -2.395 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.117 -0.775 -3.223 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.927 -0.472 -4.692 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.365 -1.483 -4.518 1.00 0.00 H new ATOM 861 N CYS A 57 4.456 6.648 0.720 1.00 0.00 N ATOM 862 CA CYS A 57 5.090 7.422 1.780 1.00 0.00 C ATOM 863 C CYS A 57 4.402 8.773 1.953 1.00 0.00 C ATOM 864 O CYS A 57 4.458 9.379 3.024 1.00 0.00 O ATOM 865 CB CYS A 57 6.574 7.629 1.471 1.00 0.00 C ATOM 866 SG CYS A 57 6.903 8.272 -0.201 1.00 0.00 S ATOM 0 H CYS A 57 5.034 6.519 -0.111 1.00 0.00 H new ATOM 0 HA CYS A 57 4.994 6.863 2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.994 8.319 2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.095 6.679 1.593 1.00 0.00 H new ATOM 0 HG CYS A 57 6.092 7.712 -1.049 1.00 0.00 H new ATOM 871 N LYS A 58 3.752 9.240 0.892 1.00 0.00 N ATOM 872 CA LYS A 58 3.051 10.518 0.925 1.00 0.00 C ATOM 873 C LYS A 58 4.030 11.671 1.126 1.00 0.00 C ATOM 874 O LYS A 58 3.775 12.584 1.911 1.00 0.00 O ATOM 875 CB LYS A 58 2.007 10.522 2.044 1.00 0.00 C ATOM 876 CG LYS A 58 0.969 9.421 1.910 1.00 0.00 C ATOM 877 CD LYS A 58 0.333 9.418 0.530 1.00 0.00 C ATOM 878 CE LYS A 58 -0.971 8.637 0.518 1.00 0.00 C ATOM 879 NZ LYS A 58 -2.029 9.310 1.322 1.00 0.00 N ATOM 0 H LYS A 58 3.696 8.752 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 58 2.549 10.653 -0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.514 10.417 3.003 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.501 11.488 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.436 8.454 2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.196 9.554 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.147 10.444 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.026 8.982 -0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.315 8.521 -0.510 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.798 7.635 0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.943 8.843 1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.789 9.248 2.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.094 10.310 1.042 1.00 0.00 H new ATOM 893 N ARG A 59 5.150 11.621 0.412 1.00 0.00 N ATOM 894 CA ARG A 59 6.166 12.662 0.511 1.00 0.00 C ATOM 895 C ARG A 59 6.464 13.264 -0.858 1.00 0.00 C ATOM 896 O ARG A 59 6.064 12.719 -1.886 1.00 0.00 O ATOM 897 CB ARG A 59 7.450 12.094 1.120 1.00 0.00 C ATOM 898 CG ARG A 59 8.408 11.515 0.092 1.00 0.00 C ATOM 899 CD ARG A 59 9.719 11.087 0.731 1.00 0.00 C ATOM 900 NE ARG A 59 10.710 12.160 0.719 1.00 0.00 N ATOM 901 CZ ARG A 59 11.849 12.116 1.402 1.00 0.00 C ATOM 902 NH1 ARG A 59 12.139 11.058 2.146 1.00 0.00 N ATOM 903 NH2 ARG A 59 12.700 13.132 1.340 1.00 0.00 N ATOM 0 H ARG A 59 5.377 10.871 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 59 5.781 13.450 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.959 12.883 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.188 11.317 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.944 10.659 -0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.604 12.257 -0.682 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.536 10.774 1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.115 10.221 0.200 1.00 0.00 H new ATOM 0 HE ARG A 59 10.517 12.988 0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.487 10.275 2.195 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.014 11.027 2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.480 13.947 0.768 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.574 13.098 1.864 1.00 0.00 H new ATOM 917 N GLN A 60 7.168 14.392 -0.863 1.00 0.00 N ATOM 918 CA GLN A 60 7.517 15.068 -2.106 1.00 0.00 C ATOM 919 C GLN A 60 8.150 14.096 -3.096 1.00 0.00 C ATOM 920 O GLN A 60 9.265 13.618 -2.885 1.00 0.00 O ATOM 921 CB GLN A 60 8.476 16.228 -1.828 1.00 0.00 C ATOM 922 CG GLN A 60 8.386 17.350 -2.850 1.00 0.00 C ATOM 923 CD GLN A 60 9.243 18.545 -2.481 1.00 0.00 C ATOM 924 OE1 GLN A 60 9.143 19.078 -1.376 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.093 18.972 -3.408 1.00 0.00 N ATOM 0 H GLN A 60 7.507 14.856 -0.020 1.00 0.00 H new ATOM 0 HA GLN A 60 6.600 15.460 -2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.267 16.632 -0.838 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.497 15.847 -1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.695 16.974 -3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.348 17.668 -2.945 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.143 18.500 -4.311 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.696 19.772 -3.217 1.00 0.00 H new ATOM 934 N TRP A 61 7.432 13.808 -4.175 1.00 0.00 N ATOM 935 CA TRP A 61 7.924 12.892 -5.198 1.00 0.00 C ATOM 936 C TRP A 61 9.221 13.407 -5.813 1.00 0.00 C ATOM 937 O TRP A 61 9.536 14.592 -5.713 1.00 0.00 O ATOM 938 CB TRP A 61 6.869 12.699 -6.289 1.00 0.00 C ATOM 939 CG TRP A 61 7.238 11.650 -7.293 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.713 11.855 -8.557 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.162 10.231 -7.118 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.935 10.650 -9.178 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.606 9.638 -8.316 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.763 9.403 -6.064 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.660 8.257 -8.487 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.817 8.033 -6.236 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.264 7.471 -7.439 1.00 0.00 C ATOM 0 H TRP A 61 6.508 14.195 -4.365 1.00 0.00 H new ATOM 0 HA TRP A 61 8.126 11.932 -4.723 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.921 12.429 -5.824 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.713 13.646 -6.805 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.888 12.823 -9.003 1.00 0.00 H new ATOM 0 HE1 TRP A 61 8.288 10.529 -10.127 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.419 9.827 -5.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 8.002 7.822 -9.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.509 7.384 -5.429 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.297 6.396 -7.541 1.00 0.00 H new ATOM 958 N GLU A 62 9.968 12.509 -6.447 1.00 0.00 N ATOM 959 CA GLU A 62 11.231 12.875 -7.077 1.00 0.00 C ATOM 960 C GLU A 62 11.584 11.899 -8.196 1.00 0.00 C ATOM 961 O GLU A 62 11.318 10.702 -8.095 1.00 0.00 O ATOM 962 CB GLU A 62 12.354 12.905 -6.039 1.00 0.00 C ATOM 963 CG GLU A 62 13.687 13.373 -6.597 1.00 0.00 C ATOM 964 CD GLU A 62 13.830 14.883 -6.580 1.00 0.00 C ATOM 965 OE1 GLU A 62 12.834 15.575 -6.879 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.935 15.371 -6.268 1.00 0.00 O ATOM 0 H GLU A 62 9.721 11.524 -6.538 1.00 0.00 H new ATOM 0 HA GLU A 62 11.118 13.870 -7.508 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.062 13.562 -5.219 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.476 11.906 -5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.496 12.929 -6.016 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.795 13.013 -7.620 1.00 0.00 H new ATOM 973 N GLU A 63 12.184 12.421 -9.261 1.00 0.00 N ATOM 974 CA GLU A 63 12.572 11.596 -10.399 1.00 0.00 C ATOM 975 C GLU A 63 13.316 10.346 -9.937 1.00 0.00 C ATOM 976 O GLU A 63 13.171 9.274 -10.523 1.00 0.00 O ATOM 977 CB GLU A 63 13.449 12.398 -11.363 1.00 0.00 C ATOM 978 CG GLU A 63 12.768 13.638 -11.917 1.00 0.00 C ATOM 979 CD GLU A 63 13.633 14.382 -12.915 1.00 0.00 C ATOM 980 OE1 GLU A 63 14.074 13.757 -13.902 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.870 15.591 -12.709 1.00 0.00 O ATOM 0 H GLU A 63 12.412 13.410 -9.360 1.00 0.00 H new ATOM 0 HA GLU A 63 11.664 11.286 -10.917 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.363 12.695 -10.848 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.745 11.755 -12.192 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.832 13.350 -12.396 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.513 14.306 -11.094 1.00 0.00 H new ATOM 988 N GLN A 64 14.112 10.495 -8.884 1.00 0.00 N ATOM 989 CA GLN A 64 14.880 9.379 -8.344 1.00 0.00 C ATOM 990 C GLN A 64 13.957 8.320 -7.751 1.00 0.00 C ATOM 991 O GLN A 64 14.215 7.121 -7.868 1.00 0.00 O ATOM 992 CB GLN A 64 15.859 9.875 -7.278 1.00 0.00 C ATOM 993 CG GLN A 64 16.733 11.028 -7.743 1.00 0.00 C ATOM 994 CD GLN A 64 17.487 10.710 -9.020 1.00 0.00 C ATOM 995 OE1 GLN A 64 17.893 9.570 -9.247 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.678 11.719 -9.861 1.00 0.00 N ATOM 0 H GLN A 64 14.242 11.377 -8.388 1.00 0.00 H new ATOM 0 HA GLN A 64 15.442 8.928 -9.161 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.297 10.188 -6.398 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.498 9.047 -6.970 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.111 11.909 -7.902 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.446 11.279 -6.957 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.324 12.648 -9.632 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.179 11.566 -10.736 1.00 0.00 H new ATOM 1005 N HIS A 65 12.881 8.770 -7.113 1.00 0.00 N ATOM 1006 CA HIS A 65 11.919 7.860 -6.502 1.00 0.00 C ATOM 1007 C HIS A 65 11.328 6.913 -7.542 1.00 0.00 C ATOM 1008 O HIS A 65 11.097 5.736 -7.265 1.00 0.00 O ATOM 1009 CB HIS A 65 10.800 8.649 -5.820 1.00 0.00 C ATOM 1010 CG HIS A 65 10.139 7.906 -4.701 1.00 0.00 C ATOM 1011 ND1 HIS A 65 9.991 6.535 -4.692 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.587 8.350 -3.547 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.374 6.168 -3.582 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.119 7.251 -2.870 1.00 0.00 N ATOM 0 H HIS A 65 12.654 9.759 -7.006 1.00 0.00 H new ATOM 0 HA HIS A 65 12.444 7.267 -5.753 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.209 9.583 -5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.048 8.914 -6.563 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.308 5.903 -5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.526 9.377 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.121 5.155 -3.305 1.00 0.00 H new ATOM 1022 N ARG A 66 11.087 7.435 -8.741 1.00 0.00 N ATOM 1023 CA ARG A 66 10.522 6.637 -9.822 1.00 0.00 C ATOM 1024 C ARG A 66 11.222 5.285 -9.923 1.00 0.00 C ATOM 1025 O ARG A 66 10.588 4.237 -9.809 1.00 0.00 O ATOM 1026 CB ARG A 66 10.640 7.385 -11.151 1.00 0.00 C ATOM 1027 CG ARG A 66 9.518 8.382 -11.391 1.00 0.00 C ATOM 1028 CD ARG A 66 8.251 7.690 -11.870 1.00 0.00 C ATOM 1029 NE ARG A 66 8.404 7.135 -13.212 1.00 0.00 N ATOM 1030 CZ ARG A 66 7.674 6.128 -13.678 1.00 0.00 C ATOM 1031 NH1 ARG A 66 6.744 5.570 -12.915 1.00 0.00 N ATOM 1032 NH2 ARG A 66 7.873 5.677 -14.910 1.00 0.00 N ATOM 0 H ARG A 66 11.274 8.407 -8.988 1.00 0.00 H new ATOM 0 HA ARG A 66 9.468 6.465 -9.601 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.594 7.911 -11.178 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.652 6.661 -11.966 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.310 8.927 -10.470 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.835 9.117 -12.131 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.989 6.892 -11.175 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.425 8.401 -11.864 1.00 0.00 H new ATOM 0 HE ARG A 66 9.110 7.543 -13.825 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.588 5.914 -11.968 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.185 4.797 -13.276 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.587 6.104 -15.500 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.312 4.904 -15.267 1.00 0.00 H new ATOM 1046 N GLY A 67 12.534 5.318 -10.137 1.00 0.00 N ATOM 1047 CA GLY A 67 13.298 4.089 -10.251 1.00 0.00 C ATOM 1048 C GLY A 67 13.705 3.533 -8.901 1.00 0.00 C ATOM 1049 O GLY A 67 14.680 2.789 -8.797 1.00 0.00 O ATOM 0 H GLY A 67 13.081 6.173 -10.233 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.706 3.345 -10.784 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.191 4.274 -10.849 1.00 0.00 H new ATOM 1053 N ARG A 68 12.958 3.896 -7.863 1.00 0.00 N ATOM 1054 CA ARG A 68 13.249 3.431 -6.512 1.00 0.00 C ATOM 1055 C ARG A 68 11.969 3.319 -5.688 1.00 0.00 C ATOM 1056 O ARG A 68 10.874 3.582 -6.185 1.00 0.00 O ATOM 1057 CB ARG A 68 14.231 4.380 -5.823 1.00 0.00 C ATOM 1058 CG ARG A 68 15.523 4.586 -6.596 1.00 0.00 C ATOM 1059 CD ARG A 68 16.287 5.800 -6.091 1.00 0.00 C ATOM 1060 NE ARG A 68 17.614 5.900 -6.692 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.683 5.266 -6.223 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.581 4.490 -5.153 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.857 5.408 -6.825 1.00 0.00 N ATOM 0 H ARG A 68 12.147 4.511 -7.932 1.00 0.00 H new ATOM 0 HA ARG A 68 13.701 2.442 -6.585 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.747 5.346 -5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.468 3.989 -4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.148 3.698 -6.505 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.299 4.711 -7.655 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.719 6.704 -6.313 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.383 5.742 -5.007 1.00 0.00 H new ATOM 0 HE ARG A 68 17.726 6.489 -7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.680 4.379 -4.688 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.403 4.004 -4.795 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.939 6.004 -7.648 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.677 4.921 -6.464 1.00 0.00 H new ATOM 1077 N SER A 69 12.116 2.927 -4.427 1.00 0.00 N ATOM 1078 CA SER A 69 10.972 2.776 -3.535 1.00 0.00 C ATOM 1079 C SER A 69 11.006 3.823 -2.426 1.00 0.00 C ATOM 1080 O SER A 69 11.950 4.608 -2.326 1.00 0.00 O ATOM 1081 CB SER A 69 10.954 1.372 -2.927 1.00 0.00 C ATOM 1082 OG SER A 69 12.112 1.141 -2.144 1.00 0.00 O ATOM 0 H SER A 69 13.016 2.708 -4.000 1.00 0.00 H new ATOM 0 HA SER A 69 10.064 2.922 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.064 1.251 -2.310 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.894 0.629 -3.722 1.00 0.00 H new ATOM 0 HG SER A 69 12.076 0.238 -1.765 1.00 0.00 H new ATOM 1088 N CYS A 70 9.971 3.828 -1.594 1.00 0.00 N ATOM 1089 CA CYS A 70 9.879 4.777 -0.491 1.00 0.00 C ATOM 1090 C CYS A 70 11.084 4.650 0.437 1.00 0.00 C ATOM 1091 O CYS A 70 11.550 5.638 1.004 1.00 0.00 O ATOM 1092 CB CYS A 70 8.588 4.553 0.297 1.00 0.00 C ATOM 1093 SG CYS A 70 7.081 4.558 -0.727 1.00 0.00 S ATOM 0 H CYS A 70 9.183 3.184 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 70 9.870 5.783 -0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.655 3.599 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.500 5.329 1.058 1.00 0.00 H new ATOM 0 HG CYS A 70 6.673 5.781 -0.893 1.00 0.00 H new ATOM 1098 N GLU A 71 11.582 3.426 0.587 1.00 0.00 N ATOM 1099 CA GLU A 71 12.731 3.170 1.447 1.00 0.00 C ATOM 1100 C GLU A 71 14.031 3.564 0.750 1.00 0.00 C ATOM 1101 O GLU A 71 14.736 4.469 1.194 1.00 0.00 O ATOM 1102 CB GLU A 71 12.780 1.693 1.844 1.00 0.00 C ATOM 1103 CG GLU A 71 13.933 1.350 2.772 1.00 0.00 C ATOM 1104 CD GLU A 71 13.975 -0.122 3.130 1.00 0.00 C ATOM 1105 OE1 GLU A 71 14.563 -0.906 2.355 1.00 0.00 O ATOM 1106 OE2 GLU A 71 13.421 -0.491 4.187 1.00 0.00 O ATOM 0 H GLU A 71 11.208 2.597 0.124 1.00 0.00 H new ATOM 0 HA GLU A 71 12.622 3.777 2.346 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.842 1.425 2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.857 1.086 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.873 1.632 2.297 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.848 1.940 3.685 1.00 0.00 H new ATOM 1113 N ASP A 72 14.340 2.876 -0.344 1.00 0.00 N ATOM 1114 CA ASP A 72 15.554 3.153 -1.103 1.00 0.00 C ATOM 1115 C ASP A 72 15.647 4.634 -1.457 1.00 0.00 C ATOM 1116 O ASP A 72 16.722 5.230 -1.397 1.00 0.00 O ATOM 1117 CB ASP A 72 15.587 2.308 -2.378 1.00 0.00 C ATOM 1118 CG ASP A 72 16.195 0.938 -2.148 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.707 0.214 -1.255 1.00 0.00 O ATOM 1120 OD2 ASP A 72 17.158 0.589 -2.863 1.00 0.00 O ATOM 0 H ASP A 72 13.767 2.123 -0.725 1.00 0.00 H new ATOM 0 HA ASP A 72 16.410 2.892 -0.481 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.573 2.193 -2.761 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.159 2.832 -3.144 1.00 0.00 H new ATOM 1125 N PHE A 73 14.514 5.221 -1.828 1.00 0.00 N ATOM 1126 CA PHE A 73 14.468 6.632 -2.194 1.00 0.00 C ATOM 1127 C PHE A 73 15.068 7.499 -1.091 1.00 0.00 C ATOM 1128 O PHE A 73 15.965 8.304 -1.340 1.00 0.00 O ATOM 1129 CB PHE A 73 13.026 7.062 -2.470 1.00 0.00 C ATOM 1130 CG PHE A 73 12.881 8.533 -2.736 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.613 9.145 -3.741 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.011 9.305 -1.981 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.481 10.498 -3.987 1.00 0.00 C ATOM 1134 CE2 PHE A 73 11.875 10.659 -2.223 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.610 11.256 -3.228 1.00 0.00 C ATOM 0 H PHE A 73 13.615 4.742 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 73 15.059 6.767 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.647 6.506 -3.328 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.405 6.792 -1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.294 8.558 -4.339 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.433 8.843 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.058 10.963 -4.772 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.195 11.249 -1.627 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.504 12.313 -3.420 1.00 0.00 H new ATOM 1145 N GLN A 74 14.564 7.329 0.127 1.00 0.00 N ATOM 1146 CA GLN A 74 15.049 8.097 1.268 1.00 0.00 C ATOM 1147 C GLN A 74 16.569 8.017 1.372 1.00 0.00 C ATOM 1148 O GLN A 74 17.248 9.038 1.468 1.00 0.00 O ATOM 1149 CB GLN A 74 14.410 7.589 2.561 1.00 0.00 C ATOM 1150 CG GLN A 74 15.012 8.196 3.818 1.00 0.00 C ATOM 1151 CD GLN A 74 14.073 8.131 5.006 1.00 0.00 C ATOM 1152 OE1 GLN A 74 13.531 9.148 5.440 1.00 0.00 O ATOM 1153 NE2 GLN A 74 13.874 6.931 5.538 1.00 0.00 N ATOM 0 H GLN A 74 13.821 6.667 0.349 1.00 0.00 H new ATOM 0 HA GLN A 74 14.768 9.139 1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.342 7.807 2.538 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.514 6.505 2.606 1.00 0.00 H new ATOM 0 HG2 GLN A 74 15.937 7.673 4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.275 9.236 3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 74 14.344 6.115 5.146 1.00 0.00 H new ATOM 0 HE22 GLN A 74 13.251 6.825 6.339 1.00 0.00 H new ATOM 1162 N ASN A 75 17.094 6.796 1.353 1.00 0.00 N ATOM 1163 CA ASN A 75 18.534 6.583 1.447 1.00 0.00 C ATOM 1164 C ASN A 75 19.276 7.417 0.408 1.00 0.00 C ATOM 1165 O ASN A 75 20.369 7.921 0.667 1.00 0.00 O ATOM 1166 CB ASN A 75 18.864 5.101 1.258 1.00 0.00 C ATOM 1167 CG ASN A 75 18.420 4.255 2.436 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.096 4.199 3.464 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.279 3.593 2.291 1.00 0.00 N ATOM 0 H ASN A 75 16.545 5.940 1.273 1.00 0.00 H new ATOM 0 HA ASN A 75 18.859 6.898 2.439 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.382 4.737 0.351 1.00 0.00 H new ATOM 0 HB3 ASN A 75 19.939 4.986 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 75 16.929 3.008 3.050 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.752 3.669 1.421 1.00 0.00 H new ATOM 1176 N TRP A 76 18.675 7.559 -0.768 1.00 0.00 N ATOM 1177 CA TRP A 76 19.279 8.333 -1.847 1.00 0.00 C ATOM 1178 C TRP A 76 19.226 9.826 -1.541 1.00 0.00 C ATOM 1179 O TRP A 76 20.077 10.593 -1.992 1.00 0.00 O ATOM 1180 CB TRP A 76 18.566 8.045 -3.169 1.00 0.00 C ATOM 1181 CG TRP A 76 19.075 8.873 -4.310 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.815 8.438 -5.373 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.882 10.279 -4.502 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.094 9.489 -6.213 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.532 10.629 -5.701 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.222 11.275 -3.778 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.540 11.933 -6.190 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.231 12.569 -4.264 1.00 0.00 C ATOM 1189 CH2 TRP A 76 18.886 12.888 -5.461 1.00 0.00 C ATOM 0 H TRP A 76 17.770 7.148 -0.999 1.00 0.00 H new ATOM 0 HA TRP A 76 20.324 8.036 -1.934 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.683 6.990 -3.415 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.498 8.227 -3.045 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.134 7.418 -5.530 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.632 9.430 -7.077 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.714 11.038 -2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.045 12.181 -7.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 17.725 13.347 -3.712 1.00 0.00 H new ATOM 0 HH2 TRP A 76 18.874 13.908 -5.815 1.00 0.00 H new ATOM 1200 N LYS A 77 18.221 10.233 -0.772 1.00 0.00 N ATOM 1201 CA LYS A 77 18.058 11.635 -0.405 1.00 0.00 C ATOM 1202 C LYS A 77 19.115 12.058 0.609 1.00 0.00 C ATOM 1203 O LYS A 77 19.765 13.091 0.448 1.00 0.00 O ATOM 1204 CB LYS A 77 16.660 11.873 0.170 1.00 0.00 C ATOM 1205 CG LYS A 77 15.538 11.487 -0.778 1.00 0.00 C ATOM 1206 CD LYS A 77 15.478 12.417 -1.978 1.00 0.00 C ATOM 1207 CE LYS A 77 14.917 13.779 -1.600 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.190 14.414 -2.734 1.00 0.00 N ATOM 0 H LYS A 77 17.507 9.612 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 77 18.182 12.237 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 77 16.555 11.305 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 77 16.558 12.927 0.430 1.00 0.00 H new ATOM 0 HG2 LYS A 77 15.684 10.462 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 77 14.586 11.514 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.477 12.537 -2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.858 11.970 -2.755 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.242 13.671 -0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 77 15.730 14.430 -1.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.179 15.446 -2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.670 14.182 -3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.213 14.058 -2.763 1.00 0.00 H new ATOM 1222 N ARG A 78 19.283 11.253 1.653 1.00 0.00 N ATOM 1223 CA ARG A 78 20.262 11.545 2.694 1.00 0.00 C ATOM 1224 C ARG A 78 21.679 11.528 2.127 1.00 0.00 C ATOM 1225 O ARG A 78 22.547 12.274 2.577 1.00 0.00 O ATOM 1226 CB ARG A 78 20.145 10.531 3.833 1.00 0.00 C ATOM 1227 CG ARG A 78 20.774 9.184 3.517 1.00 0.00 C ATOM 1228 CD ARG A 78 20.715 8.246 4.713 1.00 0.00 C ATOM 1229 NE ARG A 78 21.674 8.620 5.749 1.00 0.00 N ATOM 1230 CZ ARG A 78 21.861 7.921 6.863 1.00 0.00 C ATOM 1231 NH1 ARG A 78 21.160 6.817 7.083 1.00 0.00 N ATOM 1232 NH2 ARG A 78 22.753 8.324 7.759 1.00 0.00 N ATOM 0 H ARG A 78 18.754 10.393 1.801 1.00 0.00 H new ATOM 0 HA ARG A 78 20.056 12.542 3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 78 20.618 10.943 4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.091 10.384 4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.258 8.730 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 78 21.812 9.328 3.217 1.00 0.00 H new ATOM 0 HD2 ARG A 78 19.708 8.254 5.131 1.00 0.00 H new ATOM 0 HD3 ARG A 78 20.916 7.226 4.384 1.00 0.00 H new ATOM 0 HE ARG A 78 22.230 9.464 5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 78 20.475 6.502 6.396 1.00 0.00 H new ATOM 0 HH12 ARG A 78 21.306 6.282 7.939 1.00 0.00 H new ATOM 0 HH21 ARG A 78 23.296 9.171 7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 78 22.896 7.786 8.614 1.00 0.00 H new ATOM 1246 N MET A 79 21.905 10.670 1.137 1.00 0.00 N ATOM 1247 CA MET A 79 23.216 10.556 0.509 1.00 0.00 C ATOM 1248 C MET A 79 23.439 11.687 -0.490 1.00 0.00 C ATOM 1249 O MET A 79 24.476 12.350 -0.470 1.00 0.00 O ATOM 1250 CB MET A 79 23.353 9.204 -0.194 1.00 0.00 C ATOM 1251 CG MET A 79 23.442 8.028 0.764 1.00 0.00 C ATOM 1252 SD MET A 79 23.884 6.489 -0.065 1.00 0.00 S ATOM 1253 CE MET A 79 22.612 6.405 -1.324 1.00 0.00 C ATOM 0 H MET A 79 21.197 10.044 0.753 1.00 0.00 H new ATOM 0 HA MET A 79 23.973 10.629 1.290 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.499 9.059 -0.856 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.244 9.219 -0.822 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.182 8.247 1.534 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.484 7.902 1.269 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.662 5.440 -1.828 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.633 6.521 -0.860 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.766 7.203 -2.051 1.00 0.00 H new ATOM 1263 N ASN A 80 22.461 11.901 -1.364 1.00 0.00 N ATOM 1264 CA ASN A 80 22.552 12.951 -2.372 1.00 0.00 C ATOM 1265 C ASN A 80 22.290 14.321 -1.755 1.00 0.00 C ATOM 1266 O ASN A 80 23.172 15.178 -1.722 1.00 0.00 O ATOM 1267 CB ASN A 80 21.556 12.689 -3.503 1.00 0.00 C ATOM 1268 CG ASN A 80 21.997 11.558 -4.412 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.446 11.788 -5.534 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.869 10.327 -3.928 1.00 0.00 N ATOM 0 H ASN A 80 21.596 11.361 -1.395 1.00 0.00 H new ATOM 0 HA ASN A 80 23.563 12.943 -2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.582 12.450 -3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.432 13.598 -4.092 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.148 9.525 -4.493 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.491 10.184 -2.991 1.00 0.00 H new ATOM 1277 N SER A 81 21.070 14.520 -1.266 1.00 0.00 N ATOM 1278 CA SER A 81 20.689 15.787 -0.653 1.00 0.00 C ATOM 1279 C SER A 81 21.488 16.034 0.624 1.00 0.00 C ATOM 1280 O SER A 81 22.236 17.006 0.723 1.00 0.00 O ATOM 1281 CB SER A 81 19.191 15.797 -0.341 1.00 0.00 C ATOM 1282 OG SER A 81 18.721 17.119 -0.139 1.00 0.00 O ATOM 0 H SER A 81 20.328 13.820 -1.282 1.00 0.00 H new ATOM 0 HA SER A 81 20.911 16.586 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 81 18.642 15.334 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 81 18.998 15.199 0.550 1.00 0.00 H new ATOM 0 HG SER A 81 17.761 17.099 0.057 1.00 0.00 H new