USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 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 142:sc= -0.281! USER MOD Set 1.2: A 57 CYS SG : rot -49:sc= -1.36 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -2.34! C(o=-4!,f=-7.1!) USER MOD Set 1.4: A 70 CYS SG : rot -95:sc=-0.00848 USER MOD Set 2.1: A 28 CYS SG : rot 100:sc= 1.17 USER MOD Set 2.2: A 31 CYS SG : rot 100:sc= -2.12 USER MOD Set 2.3: A 46 CYS SG : rot -158:sc= -2.04 USER MOD Set 2.4: A 48 GLN : amide:sc= -0.644 K(o=-4.9,f=-7.5) USER MOD Set 2.5: A 49 CYS SG : rot 140:sc= -1.31 USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= 0.286 (180deg=0.151) USER MOD Single : A 30 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.036) USER MOD Single : A 32 SER OG : rot 64:sc= 0.605 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 1.07 K(o=1.1,f=-0.054) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 168:sc= 0.0303 (180deg=-0.21) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.313 K(o=-0.31,f=-0.93) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 75 ASN :FLIP amide:sc=-0.00978 F(o=-0.54,f=-0.0098) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -169:sc= -0.302 (180deg=-0.522) USER MOD Single : A 80 ASN : amide:sc= -4.64! C(o=-4.6!,f=-4.4!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -10.952 1.642 -1.807 1.00 0.00 N ATOM 320 CA PRO A 23 -9.778 1.213 -2.574 1.00 0.00 C ATOM 321 C PRO A 23 -8.470 1.655 -1.927 1.00 0.00 C ATOM 322 O PRO A 23 -7.615 0.829 -1.603 1.00 0.00 O ATOM 323 CB PRO A 23 -9.966 1.905 -3.926 1.00 0.00 C ATOM 324 CG PRO A 23 -10.808 3.097 -3.628 1.00 0.00 C ATOM 325 CD PRO A 23 -11.717 2.691 -2.501 1.00 0.00 C ATOM 0 HA PRO A 23 -9.709 0.127 -2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.009 2.195 -4.359 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.454 1.245 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.191 3.949 -3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.383 3.398 -4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.938 3.530 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.671 2.315 -2.870 1.00 0.00 H new ATOM 333 N LYS A 24 -8.319 2.961 -1.740 1.00 0.00 N ATOM 334 CA LYS A 24 -7.115 3.514 -1.130 1.00 0.00 C ATOM 335 C LYS A 24 -7.237 5.024 -0.957 1.00 0.00 C ATOM 336 O LYS A 24 -7.195 5.776 -1.931 1.00 0.00 O ATOM 337 CB LYS A 24 -5.889 3.185 -1.984 1.00 0.00 C ATOM 338 CG LYS A 24 -4.651 2.854 -1.169 1.00 0.00 C ATOM 339 CD LYS A 24 -4.410 3.884 -0.078 1.00 0.00 C ATOM 340 CE LYS A 24 -3.510 5.010 -0.563 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.071 4.715 -0.316 1.00 0.00 N ATOM 0 H LYS A 24 -9.016 3.658 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.996 3.062 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.124 2.340 -2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.670 4.033 -2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.763 1.867 -0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.783 2.809 -1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.364 4.296 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.955 3.400 0.786 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.670 5.169 -1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.783 5.936 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.529 5.603 -0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.966 4.248 0.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.712 4.088 -1.064 1.00 0.00 H new ATOM 355 N PHE A 25 -7.387 5.462 0.289 1.00 0.00 N ATOM 356 CA PHE A 25 -7.514 6.884 0.589 1.00 0.00 C ATOM 357 C PHE A 25 -6.194 7.611 0.349 1.00 0.00 C ATOM 358 O PHE A 25 -5.240 7.460 1.114 1.00 0.00 O ATOM 359 CB PHE A 25 -7.962 7.082 2.038 1.00 0.00 C ATOM 360 CG PHE A 25 -8.597 8.420 2.291 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.709 8.822 1.568 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.083 9.275 3.252 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.296 10.051 1.798 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.666 10.506 3.487 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.773 10.895 2.759 1.00 0.00 C ATOM 0 H PHE A 25 -7.424 4.853 1.107 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.266 7.305 -0.078 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.671 6.297 2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.100 6.967 2.695 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.122 8.166 0.816 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.217 8.976 3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.162 10.352 1.228 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.256 11.163 4.240 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.229 11.857 2.940 1.00 0.00 H new ATOM 375 N LEU A 26 -6.145 8.399 -0.719 1.00 0.00 N ATOM 376 CA LEU A 26 -4.942 9.150 -1.062 1.00 0.00 C ATOM 377 C LEU A 26 -5.200 10.651 -0.996 1.00 0.00 C ATOM 378 O LEU A 26 -6.057 11.175 -1.708 1.00 0.00 O ATOM 379 CB LEU A 26 -4.458 8.764 -2.461 1.00 0.00 C ATOM 380 CG LEU A 26 -3.193 9.470 -2.952 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.543 10.800 -3.602 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.218 9.677 -1.802 1.00 0.00 C ATOM 0 H LEU A 26 -6.924 8.535 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.168 8.901 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.280 7.689 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.261 8.966 -3.170 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.714 8.838 -3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.631 11.288 -3.945 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.204 10.627 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.045 11.439 -2.876 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.324 10.181 -2.169 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.688 10.288 -1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.943 8.710 -1.380 1.00 0.00 H new ATOM 394 N TRP A 27 -4.453 11.338 -0.140 1.00 0.00 N ATOM 395 CA TRP A 27 -4.600 12.781 0.016 1.00 0.00 C ATOM 396 C TRP A 27 -3.257 13.435 0.322 1.00 0.00 C ATOM 397 O TRP A 27 -2.278 12.752 0.628 1.00 0.00 O ATOM 398 CB TRP A 27 -5.599 13.094 1.131 1.00 0.00 C ATOM 399 CG TRP A 27 -5.133 12.658 2.487 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.998 11.955 2.777 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.791 12.894 3.736 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.911 11.740 4.131 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.999 12.306 4.742 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.972 13.545 4.104 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.351 12.352 6.088 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.320 13.589 5.440 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.512 12.996 6.419 1.00 0.00 C ATOM 0 H TRP A 27 -3.739 10.920 0.457 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.975 13.187 -0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.789 14.167 1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.547 12.606 0.907 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.275 11.618 2.049 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.159 11.240 4.605 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.601 14.005 3.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.730 11.896 6.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.231 14.089 5.735 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.811 13.048 7.455 1.00 0.00 H new ATOM 418 N CYS A 28 -3.216 14.760 0.238 1.00 0.00 N ATOM 419 CA CYS A 28 -1.992 15.507 0.505 1.00 0.00 C ATOM 420 C CYS A 28 -1.493 15.242 1.923 1.00 0.00 C ATOM 421 O CYS A 28 -2.094 14.472 2.670 1.00 0.00 O ATOM 422 CB CYS A 28 -2.231 17.005 0.308 1.00 0.00 C ATOM 423 SG CYS A 28 -1.897 17.594 -1.383 1.00 0.00 S ATOM 0 H CYS A 28 -4.017 15.340 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.230 15.172 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.266 17.234 0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.601 17.558 1.005 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.018 17.709 -2.032 1.00 0.00 H new ATOM 428 N ALA A 29 -0.389 15.887 2.285 1.00 0.00 N ATOM 429 CA ALA A 29 0.191 15.724 3.612 1.00 0.00 C ATOM 430 C ALA A 29 -0.006 16.980 4.455 1.00 0.00 C ATOM 431 O ALA A 29 0.341 17.006 5.636 1.00 0.00 O ATOM 432 CB ALA A 29 1.670 15.385 3.505 1.00 0.00 C ATOM 0 H ALA A 29 0.122 16.528 1.677 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.324 14.901 4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.089 15.266 4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.791 14.456 2.948 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.191 16.190 2.986 1.00 0.00 H new ATOM 438 N GLN A 30 -0.564 18.018 3.841 1.00 0.00 N ATOM 439 CA GLN A 30 -0.804 19.277 4.535 1.00 0.00 C ATOM 440 C GLN A 30 -2.266 19.694 4.415 1.00 0.00 C ATOM 441 O GLN A 30 -2.944 19.917 5.419 1.00 0.00 O ATOM 442 CB GLN A 30 0.100 20.375 3.973 1.00 0.00 C ATOM 443 CG GLN A 30 -0.100 20.627 2.487 1.00 0.00 C ATOM 444 CD GLN A 30 1.055 21.384 1.863 1.00 0.00 C ATOM 445 OE1 GLN A 30 0.856 22.386 1.175 1.00 0.00 O ATOM 446 NE2 GLN A 30 2.272 20.909 2.100 1.00 0.00 N ATOM 0 H GLN A 30 -0.858 18.012 2.864 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.572 19.131 5.590 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.085 21.301 4.518 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.141 20.103 4.150 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.224 19.673 1.974 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.021 21.191 2.339 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.391 20.076 2.676 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.088 21.378 1.706 1.00 0.00 H new ATOM 455 N CYS A 31 -2.747 19.799 3.180 1.00 0.00 N ATOM 456 CA CYS A 31 -4.128 20.190 2.928 1.00 0.00 C ATOM 457 C CYS A 31 -5.081 19.029 3.198 1.00 0.00 C ATOM 458 O CYS A 31 -6.295 19.214 3.274 1.00 0.00 O ATOM 459 CB CYS A 31 -4.288 20.670 1.484 1.00 0.00 C ATOM 460 SG CYS A 31 -4.725 19.351 0.306 1.00 0.00 S ATOM 0 H CYS A 31 -2.200 19.618 2.338 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.378 21.006 3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.058 21.441 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.357 21.136 1.162 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.002 19.388 0.068 1.00 0.00 H new ATOM 465 N SER A 32 -4.520 17.833 3.342 1.00 0.00 N ATOM 466 CA SER A 32 -5.319 16.640 3.600 1.00 0.00 C ATOM 467 C SER A 32 -6.648 16.705 2.853 1.00 0.00 C ATOM 468 O SER A 32 -7.716 16.567 3.449 1.00 0.00 O ATOM 469 CB SER A 32 -5.572 16.485 5.100 1.00 0.00 C ATOM 470 OG SER A 32 -6.442 17.496 5.579 1.00 0.00 O ATOM 0 H SER A 32 -3.516 17.664 3.285 1.00 0.00 H new ATOM 0 HA SER A 32 -4.762 15.775 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.005 15.505 5.299 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.625 16.531 5.638 1.00 0.00 H new ATOM 0 HG SER A 32 -7.322 17.396 5.159 1.00 0.00 H new ATOM 476 N PHE A 33 -6.573 16.915 1.543 1.00 0.00 N ATOM 477 CA PHE A 33 -7.769 16.999 0.713 1.00 0.00 C ATOM 478 C PHE A 33 -8.760 15.896 1.073 1.00 0.00 C ATOM 479 O PHE A 33 -9.857 16.167 1.562 1.00 0.00 O ATOM 480 CB PHE A 33 -7.396 16.900 -0.768 1.00 0.00 C ATOM 481 CG PHE A 33 -8.515 17.281 -1.695 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.705 16.570 -1.695 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.378 18.350 -2.566 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.736 16.918 -2.546 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.406 18.702 -3.419 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.587 17.985 -3.410 1.00 0.00 C ATOM 0 H PHE A 33 -5.697 17.030 1.033 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.242 17.963 0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.539 17.544 -0.962 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.084 15.879 -0.988 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.827 15.734 -1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.457 18.914 -2.578 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.658 16.356 -2.536 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.287 19.538 -4.093 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.391 18.258 -4.077 1.00 0.00 H new ATOM 496 N GLY A 34 -8.366 14.650 0.828 1.00 0.00 N ATOM 497 CA GLY A 34 -9.230 13.525 1.132 1.00 0.00 C ATOM 498 C GLY A 34 -9.973 13.019 -0.088 1.00 0.00 C ATOM 499 O GLY A 34 -11.141 13.351 -0.295 1.00 0.00 O ATOM 0 H GLY A 34 -7.463 14.400 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.633 12.715 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.950 13.819 1.896 1.00 0.00 H new ATOM 503 N PHE A 35 -9.296 12.214 -0.900 1.00 0.00 N ATOM 504 CA PHE A 35 -9.899 11.663 -2.108 1.00 0.00 C ATOM 505 C PHE A 35 -9.298 10.301 -2.443 1.00 0.00 C ATOM 506 O PHE A 35 -8.454 9.786 -1.709 1.00 0.00 O ATOM 507 CB PHE A 35 -9.704 12.622 -3.284 1.00 0.00 C ATOM 508 CG PHE A 35 -8.265 12.819 -3.666 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.629 11.920 -4.508 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.548 13.901 -3.183 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.305 12.098 -4.860 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.223 14.085 -3.532 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.601 13.182 -4.372 1.00 0.00 C ATOM 0 H PHE A 35 -8.329 11.929 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.966 11.535 -1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.252 12.242 -4.147 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.140 13.588 -3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.175 11.071 -4.893 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.030 14.610 -2.526 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.821 11.390 -5.516 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.675 14.933 -3.149 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.566 13.323 -4.647 1.00 0.00 H new ATOM 523 N ILE A 36 -9.739 9.724 -3.556 1.00 0.00 N ATOM 524 CA ILE A 36 -9.245 8.423 -3.989 1.00 0.00 C ATOM 525 C ILE A 36 -8.564 8.519 -5.350 1.00 0.00 C ATOM 526 O ILE A 36 -8.936 9.343 -6.186 1.00 0.00 O ATOM 527 CB ILE A 36 -10.382 7.387 -4.069 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.085 7.264 -2.715 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.838 6.038 -4.514 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.272 6.522 -1.678 1.00 0.00 C ATOM 0 H ILE A 36 -10.437 10.137 -4.174 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.519 8.097 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.111 7.724 -4.806 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.312 8.262 -2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.037 6.751 -2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.653 5.316 -4.566 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.378 6.137 -5.497 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.092 5.692 -3.798 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.832 6.473 -0.744 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.067 5.512 -2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.331 7.046 -1.510 1.00 0.00 H new ATOM 542 N TYR A 37 -7.564 7.671 -5.566 1.00 0.00 N ATOM 543 CA TYR A 37 -6.830 7.660 -6.826 1.00 0.00 C ATOM 544 C TYR A 37 -6.880 6.280 -7.474 1.00 0.00 C ATOM 545 O TYR A 37 -6.852 6.156 -8.698 1.00 0.00 O ATOM 546 CB TYR A 37 -5.376 8.076 -6.596 1.00 0.00 C ATOM 547 CG TYR A 37 -4.489 6.944 -6.130 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.713 6.318 -4.910 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.427 6.501 -6.908 1.00 0.00 C ATOM 550 CE1 TYR A 37 -3.904 5.283 -4.479 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.614 5.467 -6.486 1.00 0.00 C ATOM 552 CZ TYR A 37 -2.857 4.861 -5.271 1.00 0.00 C ATOM 553 OH TYR A 37 -2.049 3.831 -4.846 1.00 0.00 O ATOM 0 H TYR A 37 -7.243 6.983 -4.885 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.303 8.374 -7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.973 8.484 -7.523 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.348 8.876 -5.856 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.533 6.645 -4.288 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.233 6.973 -7.860 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.091 4.808 -3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.793 5.135 -7.104 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.360 3.656 -5.521 1.00 0.00 H new ATOM 563 N GLU A 38 -6.954 5.245 -6.642 1.00 0.00 N ATOM 564 CA GLU A 38 -7.007 3.874 -7.133 1.00 0.00 C ATOM 565 C GLU A 38 -6.255 3.739 -8.454 1.00 0.00 C ATOM 566 O GLU A 38 -6.779 3.192 -9.425 1.00 0.00 O ATOM 567 CB GLU A 38 -8.460 3.429 -7.313 1.00 0.00 C ATOM 568 CG GLU A 38 -9.279 4.363 -8.188 1.00 0.00 C ATOM 569 CD GLU A 38 -9.150 4.043 -9.664 1.00 0.00 C ATOM 570 OE1 GLU A 38 -9.519 2.918 -10.062 1.00 0.00 O ATOM 571 OE2 GLU A 38 -8.680 4.917 -10.422 1.00 0.00 O ATOM 0 H GLU A 38 -6.979 5.331 -5.626 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.527 3.232 -6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.474 2.430 -7.750 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.932 3.355 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.328 4.301 -7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.960 5.391 -8.014 1.00 0.00 H new ATOM 578 N ARG A 39 -5.026 4.243 -8.483 1.00 0.00 N ATOM 579 CA ARG A 39 -4.203 4.181 -9.684 1.00 0.00 C ATOM 580 C ARG A 39 -3.005 3.259 -9.476 1.00 0.00 C ATOM 581 O ARG A 39 -2.462 3.171 -8.375 1.00 0.00 O ATOM 582 CB ARG A 39 -3.721 5.580 -10.071 1.00 0.00 C ATOM 583 CG ARG A 39 -3.518 5.763 -11.566 1.00 0.00 C ATOM 584 CD ARG A 39 -4.846 5.875 -12.299 1.00 0.00 C ATOM 585 NE ARG A 39 -4.679 5.809 -13.748 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.678 5.585 -14.594 1.00 0.00 C ATOM 587 NH1 ARG A 39 -6.910 5.406 -14.137 1.00 0.00 N ATOM 588 NH2 ARG A 39 -5.447 5.539 -15.900 1.00 0.00 N ATOM 0 H ARG A 39 -4.578 4.699 -7.688 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.814 3.778 -10.492 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.445 6.315 -9.719 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.782 5.786 -9.558 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.925 6.659 -11.747 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.952 4.921 -11.963 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.508 5.073 -11.974 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.329 6.815 -12.032 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.743 5.942 -14.132 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.092 5.440 -13.134 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.676 5.234 -14.789 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.501 5.676 -16.256 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.216 5.367 -16.548 1.00 0.00 H new ATOM 602 N GLU A 40 -2.598 2.574 -10.540 1.00 0.00 N ATOM 603 CA GLU A 40 -1.466 1.658 -10.472 1.00 0.00 C ATOM 604 C GLU A 40 -0.147 2.412 -10.616 1.00 0.00 C ATOM 605 O GLU A 40 0.775 1.948 -11.285 1.00 0.00 O ATOM 606 CB GLU A 40 -1.578 0.592 -11.564 1.00 0.00 C ATOM 607 CG GLU A 40 -1.580 1.161 -12.973 1.00 0.00 C ATOM 608 CD GLU A 40 -1.616 0.082 -14.038 1.00 0.00 C ATOM 609 OE1 GLU A 40 -2.474 -0.820 -13.939 1.00 0.00 O ATOM 610 OE2 GLU A 40 -0.787 0.139 -14.969 1.00 0.00 O ATOM 0 H GLU A 40 -3.036 2.636 -11.459 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.483 1.172 -9.496 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.747 -0.106 -11.465 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.494 0.022 -11.410 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.443 1.816 -13.095 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.691 1.776 -13.114 1.00 0.00 H new ATOM 617 N GLN A 41 -0.067 3.578 -9.983 1.00 0.00 N ATOM 618 CA GLN A 41 1.138 4.397 -10.041 1.00 0.00 C ATOM 619 C GLN A 41 1.361 5.131 -8.723 1.00 0.00 C ATOM 620 O GLN A 41 0.408 5.509 -8.041 1.00 0.00 O ATOM 621 CB GLN A 41 1.041 5.404 -11.189 1.00 0.00 C ATOM 622 CG GLN A 41 -0.198 6.282 -11.124 1.00 0.00 C ATOM 623 CD GLN A 41 -0.245 7.307 -12.241 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.220 6.957 -13.421 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.315 8.581 -11.873 1.00 0.00 N ATOM 0 H GLN A 41 -0.822 3.977 -9.424 1.00 0.00 H new ATOM 0 HA GLN A 41 1.987 3.737 -10.217 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.927 6.039 -11.180 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.045 4.864 -12.136 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.087 5.654 -11.175 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.225 6.796 -10.163 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.333 8.826 -10.883 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.350 9.315 -12.580 1.00 0.00 H new ATOM 634 N LEU A 42 2.626 5.331 -8.369 1.00 0.00 N ATOM 635 CA LEU A 42 2.976 6.020 -7.132 1.00 0.00 C ATOM 636 C LEU A 42 2.884 7.532 -7.306 1.00 0.00 C ATOM 637 O LEU A 42 3.009 8.286 -6.342 1.00 0.00 O ATOM 638 CB LEU A 42 4.387 5.630 -6.689 1.00 0.00 C ATOM 639 CG LEU A 42 4.489 4.424 -5.755 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.809 3.698 -5.963 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.340 4.859 -4.304 1.00 0.00 C ATOM 0 H LEU A 42 3.427 5.025 -8.922 1.00 0.00 H new ATOM 0 HA LEU A 42 2.265 5.718 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.982 5.426 -7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.840 6.488 -6.192 1.00 0.00 H new ATOM 0 HG LEU A 42 3.678 3.735 -5.992 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.864 2.843 -5.290 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.876 3.353 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.635 4.378 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.415 3.988 -3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.129 5.568 -4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.369 5.333 -4.164 1.00 0.00 H new ATOM 653 N GLU A 43 2.663 7.968 -8.543 1.00 0.00 N ATOM 654 CA GLU A 43 2.553 9.391 -8.842 1.00 0.00 C ATOM 655 C GLU A 43 1.129 9.887 -8.612 1.00 0.00 C ATOM 656 O GLU A 43 0.196 9.468 -9.296 1.00 0.00 O ATOM 657 CB GLU A 43 2.973 9.664 -10.288 1.00 0.00 C ATOM 658 CG GLU A 43 3.526 11.062 -10.508 1.00 0.00 C ATOM 659 CD GLU A 43 4.213 11.213 -11.851 1.00 0.00 C ATOM 660 OE1 GLU A 43 3.516 11.512 -12.844 1.00 0.00 O ATOM 661 OE2 GLU A 43 5.447 11.033 -11.910 1.00 0.00 O ATOM 0 H GLU A 43 2.557 7.357 -9.353 1.00 0.00 H new ATOM 0 HA GLU A 43 3.220 9.930 -8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.727 8.934 -10.582 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.113 9.516 -10.941 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.714 11.785 -10.436 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.234 11.298 -9.713 1.00 0.00 H new ATOM 668 N ALA A 44 0.970 10.783 -7.643 1.00 0.00 N ATOM 669 CA ALA A 44 -0.339 11.338 -7.323 1.00 0.00 C ATOM 670 C ALA A 44 -0.293 12.861 -7.274 1.00 0.00 C ATOM 671 O ALA A 44 0.583 13.446 -6.636 1.00 0.00 O ATOM 672 CB ALA A 44 -0.839 10.780 -5.998 1.00 0.00 C ATOM 0 H ALA A 44 1.732 11.140 -7.066 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.032 11.047 -8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.818 11.203 -5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.920 9.695 -6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.138 11.042 -5.205 1.00 0.00 H new ATOM 678 N THR A 45 -1.241 13.499 -7.953 1.00 0.00 N ATOM 679 CA THR A 45 -1.307 14.955 -7.988 1.00 0.00 C ATOM 680 C THR A 45 -2.566 15.465 -7.297 1.00 0.00 C ATOM 681 O THR A 45 -3.618 14.827 -7.349 1.00 0.00 O ATOM 682 CB THR A 45 -1.280 15.483 -9.435 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.039 15.137 -10.060 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.464 16.993 -9.463 1.00 0.00 C ATOM 0 H THR A 45 -1.974 13.031 -8.486 1.00 0.00 H new ATOM 0 HA THR A 45 -0.430 15.324 -7.457 1.00 0.00 H new ATOM 0 HB THR A 45 -2.102 15.022 -9.982 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.031 15.475 -10.980 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.441 17.343 -10.495 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.423 17.251 -9.013 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.660 17.468 -8.901 1.00 0.00 H new ATOM 692 N CYS A 46 -2.453 16.620 -6.649 1.00 0.00 N ATOM 693 CA CYS A 46 -3.583 17.217 -5.947 1.00 0.00 C ATOM 694 C CYS A 46 -4.366 18.148 -6.868 1.00 0.00 C ATOM 695 O CYS A 46 -3.798 18.964 -7.595 1.00 0.00 O ATOM 696 CB CYS A 46 -3.096 17.988 -4.719 1.00 0.00 C ATOM 697 SG CYS A 46 -4.345 18.154 -3.402 1.00 0.00 S ATOM 0 H CYS A 46 -1.590 17.161 -6.596 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.245 16.413 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.219 17.485 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.777 18.983 -5.030 1.00 0.00 H new ATOM 0 HG CYS A 46 -4.049 19.172 -2.649 1.00 0.00 H new ATOM 702 N PRO A 47 -5.701 18.024 -6.838 1.00 0.00 N ATOM 703 CA PRO A 47 -6.591 18.847 -7.664 1.00 0.00 C ATOM 704 C PRO A 47 -6.617 20.303 -7.214 1.00 0.00 C ATOM 705 O PRO A 47 -7.274 21.141 -7.831 1.00 0.00 O ATOM 706 CB PRO A 47 -7.963 18.199 -7.460 1.00 0.00 C ATOM 707 CG PRO A 47 -7.871 17.528 -6.133 1.00 0.00 C ATOM 708 CD PRO A 47 -6.445 17.073 -5.996 1.00 0.00 C ATOM 0 HA PRO A 47 -6.269 18.877 -8.705 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.759 18.944 -7.473 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.184 17.483 -8.251 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.141 18.214 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.557 16.683 -6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.110 17.107 -4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.316 16.046 -6.339 1.00 0.00 H new ATOM 716 N GLN A 48 -5.899 20.598 -6.135 1.00 0.00 N ATOM 717 CA GLN A 48 -5.841 21.954 -5.603 1.00 0.00 C ATOM 718 C GLN A 48 -4.398 22.436 -5.497 1.00 0.00 C ATOM 719 O GLN A 48 -4.099 23.598 -5.776 1.00 0.00 O ATOM 720 CB GLN A 48 -6.514 22.015 -4.230 1.00 0.00 C ATOM 721 CG GLN A 48 -5.837 21.147 -3.182 1.00 0.00 C ATOM 722 CD GLN A 48 -6.293 21.471 -1.773 1.00 0.00 C ATOM 723 OE1 GLN A 48 -5.515 21.962 -0.954 1.00 0.00 O ATOM 724 NE2 GLN A 48 -7.560 21.199 -1.482 1.00 0.00 N ATOM 0 H GLN A 48 -5.349 19.916 -5.612 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.374 22.610 -6.291 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.522 23.049 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.554 21.705 -4.330 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.045 20.098 -3.395 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.757 21.278 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.170 20.792 -2.191 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.923 21.397 -0.550 1.00 0.00 H new ATOM 733 N CYS A 49 -3.508 21.538 -5.091 1.00 0.00 N ATOM 734 CA CYS A 49 -2.096 21.871 -4.947 1.00 0.00 C ATOM 735 C CYS A 49 -1.322 21.523 -6.216 1.00 0.00 C ATOM 736 O CYS A 49 -0.253 22.075 -6.476 1.00 0.00 O ATOM 737 CB CYS A 49 -1.495 21.130 -3.751 1.00 0.00 C ATOM 738 SG CYS A 49 -2.387 21.397 -2.186 1.00 0.00 S ATOM 0 H CYS A 49 -3.739 20.573 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.018 22.945 -4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.479 20.062 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.459 21.446 -3.625 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.446 20.280 -1.524 1.00 0.00 H new ATOM 743 N HIS A 50 -1.872 20.603 -7.004 1.00 0.00 N ATOM 744 CA HIS A 50 -1.234 20.182 -8.246 1.00 0.00 C ATOM 745 C HIS A 50 0.223 19.798 -8.007 1.00 0.00 C ATOM 746 O HIS A 50 1.074 19.987 -8.875 1.00 0.00 O ATOM 747 CB HIS A 50 -1.315 21.297 -9.289 1.00 0.00 C ATOM 748 CG HIS A 50 -2.715 21.737 -9.588 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.160 23.025 -9.377 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.772 21.053 -10.086 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.430 23.114 -9.730 1.00 0.00 C ATOM 752 NE2 HIS A 50 -4.825 21.930 -10.164 1.00 0.00 N ATOM 0 H HIS A 50 -2.757 20.136 -6.804 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.765 19.306 -8.619 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.741 22.154 -8.938 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.846 20.955 -10.211 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.784 20.011 -10.369 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.041 24.003 -9.674 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.761 21.704 -10.502 1.00 0.00 H new ATOM 760 N GLN A 51 0.501 19.260 -6.824 1.00 0.00 N ATOM 761 CA GLN A 51 1.856 18.852 -6.471 1.00 0.00 C ATOM 762 C GLN A 51 1.993 17.333 -6.506 1.00 0.00 C ATOM 763 O GLN A 51 1.173 16.611 -5.938 1.00 0.00 O ATOM 764 CB GLN A 51 2.223 19.377 -5.082 1.00 0.00 C ATOM 765 CG GLN A 51 3.708 19.657 -4.911 1.00 0.00 C ATOM 766 CD GLN A 51 4.487 18.430 -4.479 1.00 0.00 C ATOM 767 OE1 GLN A 51 5.223 17.838 -5.269 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.330 18.042 -3.219 1.00 0.00 N ATOM 0 H GLN A 51 -0.193 19.097 -6.094 1.00 0.00 H new ATOM 0 HA GLN A 51 2.540 19.277 -7.205 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.664 20.293 -4.889 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.910 18.649 -4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.115 20.028 -5.852 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.842 20.447 -4.172 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.710 18.562 -2.599 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.830 17.224 -2.871 1.00 0.00 H new ATOM 777 N THR A 52 3.036 16.854 -7.177 1.00 0.00 N ATOM 778 CA THR A 52 3.280 15.421 -7.288 1.00 0.00 C ATOM 779 C THR A 52 3.914 14.871 -6.016 1.00 0.00 C ATOM 780 O THR A 52 5.102 15.078 -5.763 1.00 0.00 O ATOM 781 CB THR A 52 4.194 15.098 -8.485 1.00 0.00 C ATOM 782 OG1 THR A 52 3.725 15.775 -9.656 1.00 0.00 O ATOM 783 CG2 THR A 52 4.239 13.600 -8.743 1.00 0.00 C ATOM 0 H THR A 52 3.725 17.437 -7.652 1.00 0.00 H new ATOM 0 HA THR A 52 2.311 14.946 -7.442 1.00 0.00 H new ATOM 0 HB THR A 52 5.201 15.440 -8.247 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.312 15.566 -10.412 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.891 13.397 -9.593 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.624 13.090 -7.860 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.234 13.238 -8.961 1.00 0.00 H new ATOM 791 N PHE A 53 3.117 14.169 -5.218 1.00 0.00 N ATOM 792 CA PHE A 53 3.601 13.589 -3.971 1.00 0.00 C ATOM 793 C PHE A 53 3.308 12.093 -3.917 1.00 0.00 C ATOM 794 O PHE A 53 2.328 11.619 -4.493 1.00 0.00 O ATOM 795 CB PHE A 53 2.955 14.290 -2.773 1.00 0.00 C ATOM 796 CG PHE A 53 1.526 13.891 -2.544 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.505 14.465 -3.285 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.203 12.941 -1.589 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.811 14.100 -3.075 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.112 12.571 -1.376 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.120 13.151 -2.120 1.00 0.00 C ATOM 0 H PHE A 53 2.132 13.988 -5.413 1.00 0.00 H new ATOM 0 HA PHE A 53 4.681 13.732 -3.928 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.534 14.068 -1.877 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.003 15.368 -2.924 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.741 15.206 -4.035 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.987 12.484 -1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.598 14.557 -3.657 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.350 11.829 -0.628 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.148 12.863 -1.956 1.00 0.00 H new ATOM 811 N CYS A 54 4.166 11.353 -3.222 1.00 0.00 N ATOM 812 CA CYS A 54 4.002 9.910 -3.093 1.00 0.00 C ATOM 813 C CYS A 54 2.679 9.572 -2.411 1.00 0.00 C ATOM 814 O CYS A 54 2.165 10.351 -1.608 1.00 0.00 O ATOM 815 CB CYS A 54 5.165 9.313 -2.298 1.00 0.00 C ATOM 816 SG CYS A 54 5.260 7.495 -2.373 1.00 0.00 S ATOM 0 H CYS A 54 4.982 11.729 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 54 3.995 9.479 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.100 9.731 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.074 9.619 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 54 6.506 7.128 -2.430 1.00 0.00 H new ATOM 821 N VAL A 55 2.133 8.404 -2.736 1.00 0.00 N ATOM 822 CA VAL A 55 0.872 7.962 -2.155 1.00 0.00 C ATOM 823 C VAL A 55 1.108 7.119 -0.906 1.00 0.00 C ATOM 824 O VAL A 55 0.177 6.834 -0.153 1.00 0.00 O ATOM 825 CB VAL A 55 0.045 7.143 -3.165 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.455 8.033 -4.292 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.868 5.987 -3.713 1.00 0.00 C ATOM 0 H VAL A 55 2.545 7.747 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 55 0.316 8.860 -1.885 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.822 6.730 -2.649 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.037 7.437 -4.995 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.082 8.824 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.395 8.477 -4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.269 5.419 -4.425 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.754 6.377 -4.214 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.172 5.336 -2.893 1.00 0.00 H new ATOM 837 N ARG A 56 2.359 6.725 -0.693 1.00 0.00 N ATOM 838 CA ARG A 56 2.718 5.914 0.464 1.00 0.00 C ATOM 839 C ARG A 56 3.282 6.784 1.583 1.00 0.00 C ATOM 840 O ARG A 56 2.629 7.003 2.604 1.00 0.00 O ATOM 841 CB ARG A 56 3.739 4.846 0.069 1.00 0.00 C ATOM 842 CG ARG A 56 3.138 3.684 -0.705 1.00 0.00 C ATOM 843 CD ARG A 56 4.203 2.683 -1.123 1.00 0.00 C ATOM 844 NE ARG A 56 3.627 1.392 -1.488 1.00 0.00 N ATOM 845 CZ ARG A 56 4.317 0.257 -1.503 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.602 0.254 -1.175 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.723 -0.879 -1.846 1.00 0.00 N ATOM 0 H ARG A 56 3.141 6.954 -1.306 1.00 0.00 H new ATOM 0 HA ARG A 56 1.814 5.425 0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.520 5.308 -0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.218 4.462 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.389 3.185 -0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.625 4.061 -1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.764 3.082 -1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.912 2.546 -0.307 1.00 0.00 H new ATOM 0 HE ARG A 56 2.641 1.360 -1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.063 1.125 -0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.129 -0.619 -1.187 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.735 -0.882 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.255 -1.749 -1.857 1.00 0.00 H new ATOM 861 N CYS A 57 4.500 7.278 1.385 1.00 0.00 N ATOM 862 CA CYS A 57 5.154 8.123 2.377 1.00 0.00 C ATOM 863 C CYS A 57 4.497 9.499 2.437 1.00 0.00 C ATOM 864 O CYS A 57 4.693 10.252 3.390 1.00 0.00 O ATOM 865 CB CYS A 57 6.641 8.269 2.051 1.00 0.00 C ATOM 866 SG CYS A 57 6.980 8.797 0.341 1.00 0.00 S ATOM 0 H CYS A 57 5.054 7.107 0.546 1.00 0.00 H new ATOM 0 HA CYS A 57 5.048 7.647 3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.083 8.991 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.136 7.315 2.230 1.00 0.00 H new ATOM 0 HG CYS A 57 6.308 8.051 -0.485 1.00 0.00 H new ATOM 871 N LYS A 58 3.715 9.821 1.411 1.00 0.00 N ATOM 872 CA LYS A 58 3.027 11.104 1.346 1.00 0.00 C ATOM 873 C LYS A 58 4.023 12.259 1.399 1.00 0.00 C ATOM 874 O LYS A 58 3.774 13.276 2.046 1.00 0.00 O ATOM 875 CB LYS A 58 2.025 11.228 2.496 1.00 0.00 C ATOM 876 CG LYS A 58 1.039 10.076 2.570 1.00 0.00 C ATOM 877 CD LYS A 58 0.093 10.074 1.381 1.00 0.00 C ATOM 878 CE LYS A 58 -0.971 8.996 1.517 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.814 9.197 2.728 1.00 0.00 N ATOM 0 H LYS A 58 3.542 9.210 0.613 1.00 0.00 H new ATOM 0 HA LYS A 58 2.491 11.153 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.571 11.289 3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.473 12.161 2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.583 9.132 2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.464 10.147 3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.385 11.050 1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.660 9.914 0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.604 8.997 0.630 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.493 8.018 1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.645 8.573 2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.260 8.971 3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.127 10.188 2.772 1.00 0.00 H new ATOM 893 N ARG A 59 5.150 12.094 0.714 1.00 0.00 N ATOM 894 CA ARG A 59 6.183 13.123 0.683 1.00 0.00 C ATOM 895 C ARG A 59 6.394 13.638 -0.738 1.00 0.00 C ATOM 896 O ARG A 59 5.819 13.112 -1.690 1.00 0.00 O ATOM 897 CB ARG A 59 7.498 12.572 1.239 1.00 0.00 C ATOM 898 CG ARG A 59 8.417 12.000 0.172 1.00 0.00 C ATOM 899 CD ARG A 59 9.755 11.576 0.759 1.00 0.00 C ATOM 900 NE ARG A 59 9.606 10.510 1.746 1.00 0.00 N ATOM 901 CZ ARG A 59 10.532 10.212 2.651 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.667 10.896 2.693 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.323 9.228 3.516 1.00 0.00 N ATOM 0 H ARG A 59 5.371 11.258 0.173 1.00 0.00 H new ATOM 0 HA ARG A 59 5.853 13.954 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.021 13.368 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.276 11.795 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.938 11.143 -0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.580 12.745 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.412 11.239 -0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.236 12.436 1.224 1.00 0.00 H new ATOM 0 HE ARG A 59 8.744 9.965 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.831 11.653 2.030 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.376 10.665 3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.451 8.700 3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.034 9.000 4.210 1.00 0.00 H new ATOM 917 N GLN A 60 7.223 14.669 -0.870 1.00 0.00 N ATOM 918 CA GLN A 60 7.509 15.255 -2.174 1.00 0.00 C ATOM 919 C GLN A 60 8.107 14.218 -3.118 1.00 0.00 C ATOM 920 O GLN A 60 9.229 13.754 -2.916 1.00 0.00 O ATOM 921 CB GLN A 60 8.466 16.439 -2.025 1.00 0.00 C ATOM 922 CG GLN A 60 8.291 17.502 -3.097 1.00 0.00 C ATOM 923 CD GLN A 60 9.032 18.784 -2.775 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.252 18.784 -2.604 1.00 0.00 O ATOM 925 NE2 GLN A 60 8.299 19.888 -2.690 1.00 0.00 N ATOM 0 H GLN A 60 7.708 15.115 -0.091 1.00 0.00 H new ATOM 0 HA GLN A 60 6.570 15.607 -2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.317 16.894 -1.046 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.492 16.072 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.646 17.112 -4.051 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.230 17.721 -3.217 1.00 0.00 H new ATOM 0 HE21 GLN A 60 7.291 19.844 -2.839 1.00 0.00 H new ATOM 0 HE22 GLN A 60 8.744 20.780 -2.476 1.00 0.00 H new ATOM 934 N TRP A 61 7.351 13.858 -4.149 1.00 0.00 N ATOM 935 CA TRP A 61 7.807 12.874 -5.125 1.00 0.00 C ATOM 936 C TRP A 61 9.110 13.319 -5.778 1.00 0.00 C ATOM 937 O TRP A 61 9.389 14.514 -5.876 1.00 0.00 O ATOM 938 CB TRP A 61 6.736 12.652 -6.194 1.00 0.00 C ATOM 939 CG TRP A 61 7.071 11.546 -7.149 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.510 11.680 -8.435 1.00 0.00 C ATOM 941 CD2 TRP A 61 6.992 10.140 -6.894 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.709 10.441 -8.995 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.399 9.480 -8.070 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.618 9.374 -5.787 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.441 8.092 -8.167 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.660 7.996 -5.885 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.070 7.366 -7.068 1.00 0.00 C ATOM 0 H TRP A 61 6.420 14.232 -4.331 1.00 0.00 H new ATOM 0 HA TRP A 61 7.987 11.935 -4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.787 12.427 -5.707 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.595 13.576 -6.754 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.676 12.621 -8.938 1.00 0.00 H new ATOM 0 HE1 TRP A 61 8.035 10.266 -9.946 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.302 9.850 -4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.756 7.605 -9.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.372 7.394 -5.036 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.094 6.287 -7.113 1.00 0.00 H new ATOM 958 N GLU A 62 9.905 12.351 -6.224 1.00 0.00 N ATOM 959 CA GLU A 62 11.180 12.646 -6.867 1.00 0.00 C ATOM 960 C GLU A 62 11.461 11.658 -7.996 1.00 0.00 C ATOM 961 O GLU A 62 11.169 10.468 -7.879 1.00 0.00 O ATOM 962 CB GLU A 62 12.316 12.604 -5.843 1.00 0.00 C ATOM 963 CG GLU A 62 13.654 13.058 -6.400 1.00 0.00 C ATOM 964 CD GLU A 62 13.767 14.568 -6.489 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.147 15.260 -5.655 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.477 15.057 -7.393 1.00 0.00 O ATOM 0 H GLU A 62 9.689 11.357 -6.152 1.00 0.00 H new ATOM 0 HA GLU A 62 11.120 13.649 -7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.052 13.235 -4.994 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.416 11.587 -5.465 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.455 12.674 -5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.795 12.628 -7.391 1.00 0.00 H new ATOM 973 N GLU A 63 12.029 12.160 -9.087 1.00 0.00 N ATOM 974 CA GLU A 63 12.348 11.322 -10.237 1.00 0.00 C ATOM 975 C GLU A 63 13.082 10.057 -9.801 1.00 0.00 C ATOM 976 O GLU A 63 12.850 8.976 -10.341 1.00 0.00 O ATOM 977 CB GLU A 63 13.201 12.099 -11.242 1.00 0.00 C ATOM 978 CG GLU A 63 12.510 13.332 -11.801 1.00 0.00 C ATOM 979 CD GLU A 63 12.768 14.573 -10.968 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.898 14.721 -10.457 1.00 0.00 O ATOM 981 OE2 GLU A 63 11.840 15.396 -10.828 1.00 0.00 O ATOM 0 H GLU A 63 12.278 13.143 -9.199 1.00 0.00 H new ATOM 0 HA GLU A 63 11.412 11.032 -10.714 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.131 12.401 -10.760 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.469 11.438 -12.066 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.853 13.506 -12.821 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.436 13.150 -11.853 1.00 0.00 H new ATOM 988 N GLN A 64 13.969 10.203 -8.821 1.00 0.00 N ATOM 989 CA GLN A 64 14.738 9.073 -8.314 1.00 0.00 C ATOM 990 C GLN A 64 13.838 8.092 -7.569 1.00 0.00 C ATOM 991 O GLN A 64 14.082 6.885 -7.571 1.00 0.00 O ATOM 992 CB GLN A 64 15.854 9.563 -7.389 1.00 0.00 C ATOM 993 CG GLN A 64 16.709 10.663 -7.997 1.00 0.00 C ATOM 994 CD GLN A 64 17.558 10.171 -9.153 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.137 9.086 -9.095 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.636 10.969 -10.212 1.00 0.00 N ATOM 0 H GLN A 64 14.172 11.092 -8.363 1.00 0.00 H new ATOM 0 HA GLN A 64 15.181 8.556 -9.165 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.412 9.928 -6.462 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.494 8.720 -7.127 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.063 11.470 -8.343 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.357 11.081 -7.227 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.139 11.860 -10.217 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.192 10.691 -11.020 1.00 0.00 H new ATOM 1005 N HIS A 65 12.798 8.619 -6.931 1.00 0.00 N ATOM 1006 CA HIS A 65 11.861 7.790 -6.182 1.00 0.00 C ATOM 1007 C HIS A 65 11.148 6.806 -7.104 1.00 0.00 C ATOM 1008 O HIS A 65 10.769 5.711 -6.687 1.00 0.00 O ATOM 1009 CB HIS A 65 10.835 8.665 -5.461 1.00 0.00 C ATOM 1010 CG HIS A 65 10.149 7.972 -4.324 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.040 6.600 -4.235 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.536 8.469 -3.225 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.388 6.284 -3.130 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.071 7.400 -2.499 1.00 0.00 N ATOM 0 H HIS A 65 12.583 9.616 -6.918 1.00 0.00 H new ATOM 0 HA HIS A 65 12.428 7.224 -5.443 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.333 9.558 -5.084 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.085 8.997 -6.179 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.405 5.934 -4.915 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.432 9.512 -2.967 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.154 5.283 -2.799 1.00 0.00 H new ATOM 1022 N ARG A 66 10.968 7.203 -8.360 1.00 0.00 N ATOM 1023 CA ARG A 66 10.298 6.357 -9.341 1.00 0.00 C ATOM 1024 C ARG A 66 10.912 4.960 -9.362 1.00 0.00 C ATOM 1025 O ARG A 66 10.231 3.968 -9.103 1.00 0.00 O ATOM 1026 CB ARG A 66 10.386 6.986 -10.732 1.00 0.00 C ATOM 1027 CG ARG A 66 9.348 8.068 -10.979 1.00 0.00 C ATOM 1028 CD ARG A 66 9.568 8.757 -12.316 1.00 0.00 C ATOM 1029 NE ARG A 66 8.999 10.102 -12.339 1.00 0.00 N ATOM 1030 CZ ARG A 66 9.386 11.049 -13.186 1.00 0.00 C ATOM 1031 NH1 ARG A 66 10.338 10.800 -14.075 1.00 0.00 N ATOM 1032 NH2 ARG A 66 8.820 12.249 -13.146 1.00 0.00 N ATOM 0 H ARG A 66 11.277 8.105 -8.722 1.00 0.00 H new ATOM 0 HA ARG A 66 9.250 6.270 -9.055 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.381 7.411 -10.867 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.269 6.204 -11.483 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.351 7.629 -10.955 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.392 8.805 -10.177 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.637 8.812 -12.524 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.119 8.160 -13.110 1.00 0.00 H new ATOM 0 HE ARG A 66 8.264 10.326 -11.668 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.775 9.879 -14.110 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.633 11.529 -14.724 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.087 12.445 -12.464 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.118 12.975 -13.797 1.00 0.00 H new ATOM 1046 N GLY A 67 12.202 4.891 -9.674 1.00 0.00 N ATOM 1047 CA GLY A 67 12.885 3.611 -9.724 1.00 0.00 C ATOM 1048 C GLY A 67 13.307 3.125 -8.352 1.00 0.00 C ATOM 1049 O GLY A 67 14.181 2.265 -8.232 1.00 0.00 O ATOM 0 H GLY A 67 12.786 5.698 -9.893 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.229 2.871 -10.183 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.765 3.697 -10.362 1.00 0.00 H new ATOM 1053 N ARG A 68 12.687 3.676 -7.314 1.00 0.00 N ATOM 1054 CA ARG A 68 13.005 3.295 -5.943 1.00 0.00 C ATOM 1055 C ARG A 68 11.758 3.336 -5.064 1.00 0.00 C ATOM 1056 O ARG A 68 10.656 3.597 -5.545 1.00 0.00 O ATOM 1057 CB ARG A 68 14.078 4.222 -5.370 1.00 0.00 C ATOM 1058 CG ARG A 68 15.355 4.258 -6.193 1.00 0.00 C ATOM 1059 CD ARG A 68 16.231 5.441 -5.810 1.00 0.00 C ATOM 1060 NE ARG A 68 17.524 5.406 -6.488 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.511 4.584 -6.147 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.353 3.734 -5.142 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.659 4.612 -6.812 1.00 0.00 N ATOM 0 H ARG A 68 11.961 4.388 -7.396 1.00 0.00 H new ATOM 0 HA ARG A 68 13.386 2.274 -5.955 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.673 5.232 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.318 3.902 -4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 68 15.909 3.331 -6.047 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.105 4.317 -7.252 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.716 6.369 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.387 5.442 -4.731 1.00 0.00 H new ATOM 0 HE ARG A 68 17.678 6.048 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.472 3.710 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.112 3.104 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.784 5.265 -7.586 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.416 3.981 -6.550 1.00 0.00 H new ATOM 1077 N SER A 69 11.942 3.076 -3.774 1.00 0.00 N ATOM 1078 CA SER A 69 10.832 3.080 -2.828 1.00 0.00 C ATOM 1079 C SER A 69 11.005 4.185 -1.791 1.00 0.00 C ATOM 1080 O SER A 69 12.004 4.905 -1.795 1.00 0.00 O ATOM 1081 CB SER A 69 10.725 1.722 -2.130 1.00 0.00 C ATOM 1082 OG SER A 69 10.249 0.727 -3.019 1.00 0.00 O ATOM 0 H SER A 69 12.849 2.860 -3.360 1.00 0.00 H new ATOM 0 HA SER A 69 9.914 3.269 -3.384 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.701 1.431 -1.743 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.054 1.801 -1.275 1.00 0.00 H new ATOM 0 HG SER A 69 10.191 -0.131 -2.549 1.00 0.00 H new ATOM 1088 N CYS A 70 10.024 4.314 -0.904 1.00 0.00 N ATOM 1089 CA CYS A 70 10.065 5.332 0.140 1.00 0.00 C ATOM 1090 C CYS A 70 11.329 5.194 0.984 1.00 0.00 C ATOM 1091 O CYS A 70 11.887 6.187 1.450 1.00 0.00 O ATOM 1092 CB CYS A 70 8.828 5.226 1.033 1.00 0.00 C ATOM 1093 SG CYS A 70 7.260 5.082 0.117 1.00 0.00 S ATOM 0 H CYS A 70 9.191 3.726 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 70 10.075 6.310 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.937 4.359 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.781 6.105 1.676 1.00 0.00 H new ATOM 0 HG CYS A 70 6.726 6.260 -0.016 1.00 0.00 H new ATOM 1098 N GLU A 71 11.774 3.956 1.176 1.00 0.00 N ATOM 1099 CA GLU A 71 12.971 3.689 1.965 1.00 0.00 C ATOM 1100 C GLU A 71 14.231 3.931 1.139 1.00 0.00 C ATOM 1101 O GLU A 71 15.019 4.829 1.438 1.00 0.00 O ATOM 1102 CB GLU A 71 12.956 2.250 2.484 1.00 0.00 C ATOM 1103 CG GLU A 71 14.190 1.881 3.290 1.00 0.00 C ATOM 1104 CD GLU A 71 13.957 0.693 4.202 1.00 0.00 C ATOM 1105 OE1 GLU A 71 14.001 -0.453 3.709 1.00 0.00 O ATOM 1106 OE2 GLU A 71 13.731 0.909 5.411 1.00 0.00 O ATOM 0 H GLU A 71 11.324 3.123 0.796 1.00 0.00 H new ATOM 0 HA GLU A 71 12.977 4.373 2.814 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.071 2.105 3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.868 1.568 1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.010 1.656 2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.499 2.738 3.888 1.00 0.00 H new ATOM 1113 N ASP A 72 14.415 3.123 0.101 1.00 0.00 N ATOM 1114 CA ASP A 72 15.579 3.248 -0.769 1.00 0.00 C ATOM 1115 C ASP A 72 15.754 4.689 -1.238 1.00 0.00 C ATOM 1116 O ASP A 72 16.875 5.186 -1.347 1.00 0.00 O ATOM 1117 CB ASP A 72 15.443 2.318 -1.975 1.00 0.00 C ATOM 1118 CG ASP A 72 15.887 0.902 -1.668 1.00 0.00 C ATOM 1119 OD1 ASP A 72 17.102 0.691 -1.472 1.00 0.00 O ATOM 1120 OD2 ASP A 72 15.020 0.004 -1.624 1.00 0.00 O ATOM 0 H ASP A 72 13.773 2.374 -0.159 1.00 0.00 H new ATOM 0 HA ASP A 72 16.462 2.961 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.404 2.306 -2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.036 2.710 -2.801 1.00 0.00 H new ATOM 1125 N PHE A 73 14.638 5.355 -1.517 1.00 0.00 N ATOM 1126 CA PHE A 73 14.668 6.738 -1.977 1.00 0.00 C ATOM 1127 C PHE A 73 15.459 7.616 -1.012 1.00 0.00 C ATOM 1128 O PHE A 73 16.404 8.297 -1.409 1.00 0.00 O ATOM 1129 CB PHE A 73 13.244 7.279 -2.125 1.00 0.00 C ATOM 1130 CG PHE A 73 13.192 8.739 -2.478 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.903 9.230 -3.561 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.430 9.619 -1.726 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.857 10.572 -3.886 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.380 10.963 -2.048 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.093 11.439 -3.130 1.00 0.00 C ATOM 0 H PHE A 73 13.702 4.959 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 73 15.162 6.761 -2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.725 6.708 -2.895 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.704 7.119 -1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.500 8.556 -4.158 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.869 9.251 -0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.418 10.943 -4.731 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.784 11.639 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.053 12.488 -3.385 1.00 0.00 H new ATOM 1145 N GLN A 74 15.066 7.593 0.258 1.00 0.00 N ATOM 1146 CA GLN A 74 15.738 8.387 1.280 1.00 0.00 C ATOM 1147 C GLN A 74 17.248 8.186 1.220 1.00 0.00 C ATOM 1148 O GLN A 74 18.010 9.149 1.147 1.00 0.00 O ATOM 1149 CB GLN A 74 15.216 8.015 2.669 1.00 0.00 C ATOM 1150 CG GLN A 74 16.010 8.642 3.804 1.00 0.00 C ATOM 1151 CD GLN A 74 15.393 8.377 5.163 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.286 7.847 5.262 1.00 0.00 O ATOM 1153 NE2 GLN A 74 16.108 8.744 6.220 1.00 0.00 N ATOM 0 H GLN A 74 14.286 7.033 0.603 1.00 0.00 H new ATOM 0 HA GLN A 74 15.523 9.438 1.088 1.00 0.00 H new ATOM 0 HB2 GLN A 74 14.174 8.324 2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.237 6.931 2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 74 17.028 8.252 3.789 1.00 0.00 H new ATOM 0 HG3 GLN A 74 16.078 9.718 3.644 1.00 0.00 H new ATOM 0 HE21 GLN A 74 17.021 9.180 6.092 1.00 0.00 H new ATOM 0 HE22 GLN A 74 15.744 8.590 7.160 1.00 0.00 H new ATOM 1162 N ASN A 75 17.674 6.927 1.251 1.00 0.00 N ATOM 1163 CA ASN A 75 19.095 6.600 1.202 1.00 0.00 C ATOM 1164 C ASN A 75 19.770 7.287 0.019 1.00 0.00 C ATOM 1165 O ASN A 75 20.913 7.734 0.117 1.00 0.00 O ATOM 1166 CB ASN A 75 19.287 5.085 1.104 1.00 0.00 C ATOM 1167 CG ASN A 75 18.767 4.356 2.328 1.00 0.00 C ATOM 1168 OD1 ASN A 75 17.561 3.810 2.223 1.00 0.00 O flip ATOM 1169 ND2 ASN A 75 19.442 4.285 3.355 1.00 0.00 N flip ATOM 0 H ASN A 75 17.056 6.117 1.310 1.00 0.00 H new ATOM 0 HA ASN A 75 19.558 6.960 2.121 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.773 4.713 0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.346 4.863 0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 75 20.364 4.720 3.390 1.00 0.00 H new ATOM 0 HD22 ASN A 75 19.079 3.791 4.171 1.00 0.00 H new ATOM 1176 N TRP A 76 19.056 7.368 -1.098 1.00 0.00 N ATOM 1177 CA TRP A 76 19.586 8.001 -2.300 1.00 0.00 C ATOM 1178 C TRP A 76 19.762 9.502 -2.092 1.00 0.00 C ATOM 1179 O TRP A 76 20.633 10.125 -2.699 1.00 0.00 O ATOM 1180 CB TRP A 76 18.659 7.744 -3.488 1.00 0.00 C ATOM 1181 CG TRP A 76 19.100 8.430 -4.746 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.618 7.840 -5.863 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.063 9.836 -5.013 1.00 0.00 C ATOM 1184 NE1 TRP A 76 19.905 8.794 -6.809 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.573 10.027 -6.312 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.647 10.952 -4.282 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.679 11.288 -6.892 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.752 12.203 -4.859 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.264 12.363 -6.154 1.00 0.00 C ATOM 0 H TRP A 76 18.109 7.003 -1.196 1.00 0.00 H new ATOM 0 HA TRP A 76 20.563 7.565 -2.510 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.602 6.671 -3.669 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.653 8.079 -3.234 1.00 0.00 H new ATOM 0 HD1 TRP A 76 19.779 6.779 -5.985 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.301 8.614 -7.732 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.250 10.839 -3.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.075 11.413 -7.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.434 13.072 -4.303 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.332 13.354 -6.578 1.00 0.00 H new ATOM 1200 N LYS A 77 18.929 10.077 -1.232 1.00 0.00 N ATOM 1201 CA LYS A 77 18.993 11.505 -0.942 1.00 0.00 C ATOM 1202 C LYS A 77 20.198 11.829 -0.065 1.00 0.00 C ATOM 1203 O LYS A 77 20.890 12.822 -0.287 1.00 0.00 O ATOM 1204 CB LYS A 77 17.707 11.964 -0.251 1.00 0.00 C ATOM 1205 CG LYS A 77 16.444 11.601 -1.013 1.00 0.00 C ATOM 1206 CD LYS A 77 16.238 12.507 -2.215 1.00 0.00 C ATOM 1207 CE LYS A 77 16.016 13.951 -1.793 1.00 0.00 C ATOM 1208 NZ LYS A 77 15.175 14.693 -2.773 1.00 0.00 N ATOM 0 H LYS A 77 18.201 9.576 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 77 19.100 12.038 -1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.661 11.521 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.742 13.045 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.503 10.564 -1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.583 11.675 -0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 77 17.107 12.448 -2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.381 12.159 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.538 13.974 -0.814 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.979 14.451 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 15.047 15.673 -2.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.643 14.694 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 14.247 14.231 -2.854 1.00 0.00 H new ATOM 1222 N ARG A 78 20.443 10.984 0.932 1.00 0.00 N ATOM 1223 CA ARG A 78 21.564 11.181 1.842 1.00 0.00 C ATOM 1224 C ARG A 78 22.890 10.896 1.141 1.00 0.00 C ATOM 1225 O ARG A 78 23.937 11.403 1.543 1.00 0.00 O ATOM 1226 CB ARG A 78 21.418 10.277 3.068 1.00 0.00 C ATOM 1227 CG ARG A 78 21.758 8.821 2.794 1.00 0.00 C ATOM 1228 CD ARG A 78 21.950 8.042 4.086 1.00 0.00 C ATOM 1229 NE ARG A 78 23.295 8.208 4.631 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.597 8.029 5.912 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.654 7.678 6.775 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.844 8.199 6.331 1.00 0.00 N ATOM 0 H ARG A 78 19.880 10.157 1.129 1.00 0.00 H new ATOM 0 HA ARG A 78 21.560 12.222 2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 78 22.065 10.649 3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.394 10.339 3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.961 8.364 2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.667 8.765 2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 78 21.217 8.374 4.822 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.761 6.984 3.903 1.00 0.00 H new ATOM 0 HE ARG A 78 24.044 8.476 3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.694 7.545 6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 78 22.888 7.541 7.758 1.00 0.00 H new ATOM 0 HH21 ARG A 78 25.572 8.468 5.669 1.00 0.00 H new ATOM 0 HH22 ARG A 78 25.075 8.061 7.315 1.00 0.00 H new ATOM 1246 N MET A 79 22.836 10.082 0.093 1.00 0.00 N ATOM 1247 CA MET A 79 24.032 9.730 -0.664 1.00 0.00 C ATOM 1248 C MET A 79 24.286 10.739 -1.779 1.00 0.00 C ATOM 1249 O MET A 79 25.417 11.176 -1.988 1.00 0.00 O ATOM 1250 CB MET A 79 23.894 8.325 -1.253 1.00 0.00 C ATOM 1251 CG MET A 79 23.942 7.221 -0.209 1.00 0.00 C ATOM 1252 SD MET A 79 24.038 5.576 -0.941 1.00 0.00 S ATOM 1253 CE MET A 79 22.583 5.586 -1.986 1.00 0.00 C ATOM 0 H MET A 79 21.977 9.653 -0.252 1.00 0.00 H new ATOM 0 HA MET A 79 24.882 9.748 0.018 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.952 8.259 -1.797 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.692 8.164 -1.978 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.804 7.377 0.439 1.00 0.00 H new ATOM 0 HG3 MET A 79 23.054 7.283 0.421 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.393 4.578 -2.354 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.724 5.930 -1.410 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.746 6.256 -2.830 1.00 0.00 H new ATOM 1263 N ASN A 80 23.225 11.105 -2.493 1.00 0.00 N ATOM 1264 CA ASN A 80 23.334 12.062 -3.588 1.00 0.00 C ATOM 1265 C ASN A 80 23.346 13.494 -3.060 1.00 0.00 C ATOM 1266 O ASN A 80 24.346 14.202 -3.177 1.00 0.00 O ATOM 1267 CB ASN A 80 22.176 11.878 -4.571 1.00 0.00 C ATOM 1268 CG ASN A 80 22.348 10.650 -5.443 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.725 10.752 -6.611 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.071 9.480 -4.879 1.00 0.00 N ATOM 0 H ASN A 80 22.281 10.753 -2.333 1.00 0.00 H new ATOM 0 HA ASN A 80 24.275 11.877 -4.107 1.00 0.00 H new ATOM 0 HB2 ASN A 80 21.241 11.798 -4.016 1.00 0.00 H new ATOM 0 HB3 ASN A 80 22.097 12.762 -5.204 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.168 8.619 -5.417 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.762 9.443 -3.908 1.00 0.00 H new ATOM 1277 N SER A 81 22.227 13.913 -2.478 1.00 0.00 N ATOM 1278 CA SER A 81 22.106 15.260 -1.934 1.00 0.00 C ATOM 1279 C SER A 81 23.217 15.542 -0.928 1.00 0.00 C ATOM 1280 O SER A 81 24.127 16.327 -1.193 1.00 0.00 O ATOM 1281 CB SER A 81 20.741 15.445 -1.269 1.00 0.00 C ATOM 1282 OG SER A 81 20.321 16.796 -1.332 1.00 0.00 O ATOM 0 H SER A 81 21.391 13.339 -2.371 1.00 0.00 H new ATOM 0 HA SER A 81 22.198 15.967 -2.759 1.00 0.00 H new ATOM 0 HB2 SER A 81 20.005 14.809 -1.760 1.00 0.00 H new ATOM 0 HB3 SER A 81 20.794 15.126 -0.228 1.00 0.00 H new ATOM 0 HG SER A 81 19.445 16.887 -0.902 1.00 0.00 H new