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 180:sc= -2.18! USER MOD Set 1.2: A 57 CYS SG : rot -135:sc= -1.67 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -2.7 K(o=-8.3,f=-13!) USER MOD Set 1.4: A 70 CYS SG : rot -80:sc= -1.74 USER MOD Set 2.1: A 28 CYS SG : rot -11:sc= 1.2 USER MOD Set 2.2: A 31 CYS SG : rot -76:sc= -0.831 USER MOD Set 2.3: A 46 CYS SG : rot 146:sc= -1.23 USER MOD Set 2.4: A 49 CYS SG : rot 141:sc= 0.136 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.307 K(o=-0.31,f=-3.2!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 137:sc= 0.0211 USER MOD Single : A 41 GLN : amide:sc= -0.312 X(o=-0.31,f=-0.43) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 50 HIS : no HD1:sc= -0.0175 X(o=-0.017,f=-0.00032) USER MOD Single : A 51 GLN : amide:sc=-0.00916 K(o=-0.0092,f=-0.99) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 167:sc= 0.984 (180deg=0.789) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc=-0.00194 X(o=-0.0019,f=-0.29) USER MOD Single : A 69 SER OG : rot 180:sc=-0.000151 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 75 ASN : amide:sc= -0.54 K(o=-0.54,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -119:sc= 0.523 (180deg=-0.205) USER MOD Single : A 79 MET CE :methyl -176:sc= -1.77 (180deg=-1.8) USER MOD Single : A 80 ASN : amide:sc= -8.11! C(o=-8.1!,f=-8.9!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.792 2.212 -0.807 1.00 0.00 N ATOM 320 CA PRO A 23 -10.761 1.627 -1.669 1.00 0.00 C ATOM 321 C PRO A 23 -9.352 2.020 -1.236 1.00 0.00 C ATOM 322 O PRO A 23 -8.521 1.163 -0.939 1.00 0.00 O ATOM 323 CB PRO A 23 -11.078 2.210 -3.048 1.00 0.00 C ATOM 324 CG PRO A 23 -11.793 3.486 -2.765 1.00 0.00 C ATOM 325 CD PRO A 23 -12.571 3.253 -1.499 1.00 0.00 C ATOM 0 HA PRO A 23 -10.775 0.538 -1.638 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.168 2.385 -3.622 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.698 1.530 -3.632 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.089 4.309 -2.644 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.457 3.752 -3.588 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.648 4.161 -0.901 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.588 2.922 -1.708 1.00 0.00 H new ATOM 333 N LYS A 24 -9.091 3.323 -1.201 1.00 0.00 N ATOM 334 CA LYS A 24 -7.784 3.831 -0.802 1.00 0.00 C ATOM 335 C LYS A 24 -7.790 5.355 -0.734 1.00 0.00 C ATOM 336 O LYS A 24 -7.788 6.032 -1.762 1.00 0.00 O ATOM 337 CB LYS A 24 -6.709 3.358 -1.783 1.00 0.00 C ATOM 338 CG LYS A 24 -5.364 3.090 -1.130 1.00 0.00 C ATOM 339 CD LYS A 24 -4.645 4.383 -0.784 1.00 0.00 C ATOM 340 CE LYS A 24 -4.986 4.852 0.622 1.00 0.00 C ATOM 341 NZ LYS A 24 -4.048 4.296 1.635 1.00 0.00 N ATOM 0 H LYS A 24 -9.768 4.046 -1.444 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.558 3.441 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.053 2.448 -2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.582 4.111 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.509 2.500 -0.225 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.744 2.496 -1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.568 4.235 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.918 5.156 -1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.956 5.941 0.659 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.005 4.552 0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.314 4.639 2.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.095 3.257 1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.079 4.603 1.416 1.00 0.00 H new ATOM 355 N PHE A 25 -7.797 5.888 0.483 1.00 0.00 N ATOM 356 CA PHE A 25 -7.802 7.332 0.685 1.00 0.00 C ATOM 357 C PHE A 25 -6.408 7.916 0.477 1.00 0.00 C ATOM 358 O PHE A 25 -5.579 7.913 1.388 1.00 0.00 O ATOM 359 CB PHE A 25 -8.305 7.670 2.090 1.00 0.00 C ATOM 360 CG PHE A 25 -9.012 8.993 2.172 1.00 0.00 C ATOM 361 CD1 PHE A 25 -10.218 9.190 1.519 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.470 10.038 2.902 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.871 10.406 1.593 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.119 11.256 2.980 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.321 11.441 2.323 1.00 0.00 C ATOM 0 H PHE A 25 -7.799 5.342 1.344 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.474 7.774 -0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.982 6.884 2.424 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.460 7.676 2.778 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.653 8.384 0.946 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.530 9.900 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.811 10.547 1.080 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.687 12.063 3.554 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.829 12.393 2.380 1.00 0.00 H new ATOM 375 N LEU A 26 -6.157 8.416 -0.728 1.00 0.00 N ATOM 376 CA LEU A 26 -4.863 9.003 -1.057 1.00 0.00 C ATOM 377 C LEU A 26 -4.960 10.523 -1.142 1.00 0.00 C ATOM 378 O LEU A 26 -5.727 11.062 -1.940 1.00 0.00 O ATOM 379 CB LEU A 26 -4.347 8.439 -2.382 1.00 0.00 C ATOM 380 CG LEU A 26 -3.125 9.138 -2.979 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.525 10.459 -3.618 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.063 9.360 -1.912 1.00 0.00 C ATOM 0 H LEU A 26 -6.832 8.427 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.163 8.746 -0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.103 7.387 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.156 8.480 -3.111 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.705 8.496 -3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.643 10.942 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.249 10.275 -4.411 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.970 11.108 -2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.201 9.858 -2.355 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.472 9.982 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.755 8.399 -1.500 1.00 0.00 H new ATOM 394 N TRP A 27 -4.177 11.208 -0.317 1.00 0.00 N ATOM 395 CA TRP A 27 -4.174 12.666 -0.300 1.00 0.00 C ATOM 396 C TRP A 27 -2.779 13.204 -0.002 1.00 0.00 C ATOM 397 O TRP A 27 -1.894 12.461 0.422 1.00 0.00 O ATOM 398 CB TRP A 27 -5.168 13.187 0.740 1.00 0.00 C ATOM 399 CG TRP A 27 -4.830 12.778 2.141 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.794 11.980 2.535 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.533 13.145 3.334 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.810 11.829 3.901 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.866 12.534 4.414 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.658 13.931 3.594 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.290 12.686 5.732 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.078 14.080 4.903 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.395 13.461 5.958 1.00 0.00 C ATOM 0 H TRP A 27 -3.536 10.777 0.349 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.475 13.016 -1.287 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.203 14.275 0.685 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.165 12.823 0.493 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.069 11.533 1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.143 11.281 4.445 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.190 14.414 2.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.765 12.209 6.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.948 14.684 5.116 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.747 13.598 6.970 1.00 0.00 H new ATOM 418 N CYS A 28 -2.589 14.500 -0.226 1.00 0.00 N ATOM 419 CA CYS A 28 -1.301 15.138 0.018 1.00 0.00 C ATOM 420 C CYS A 28 -1.119 15.446 1.502 1.00 0.00 C ATOM 421 O CYS A 28 -2.007 16.006 2.143 1.00 0.00 O ATOM 422 CB CYS A 28 -1.183 16.426 -0.799 1.00 0.00 C ATOM 423 SG CYS A 28 -2.017 17.862 -0.050 1.00 0.00 S ATOM 0 H CYS A 28 -3.311 15.129 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.517 14.447 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.128 16.662 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.601 16.254 -1.791 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.756 17.465 0.943 1.00 0.00 H new ATOM 428 N ALA A 29 0.038 15.076 2.040 1.00 0.00 N ATOM 429 CA ALA A 29 0.338 15.314 3.446 1.00 0.00 C ATOM 430 C ALA A 29 0.719 16.771 3.687 1.00 0.00 C ATOM 431 O ALA A 29 1.654 17.062 4.433 1.00 0.00 O ATOM 432 CB ALA A 29 1.454 14.391 3.912 1.00 0.00 C ATOM 0 H ALA A 29 0.783 14.610 1.523 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.561 15.100 4.025 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.667 14.580 4.964 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.145 13.353 3.785 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.351 14.577 3.321 1.00 0.00 H new ATOM 438 N GLN A 30 -0.011 17.682 3.051 1.00 0.00 N ATOM 439 CA GLN A 30 0.253 19.108 3.196 1.00 0.00 C ATOM 440 C GLN A 30 -1.044 19.883 3.404 1.00 0.00 C ATOM 441 O GLN A 30 -1.076 20.880 4.126 1.00 0.00 O ATOM 442 CB GLN A 30 0.987 19.641 1.964 1.00 0.00 C ATOM 443 CG GLN A 30 2.457 19.258 1.919 1.00 0.00 C ATOM 444 CD GLN A 30 3.312 20.117 2.829 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.072 20.194 4.034 1.00 0.00 O ATOM 446 NE2 GLN A 30 4.317 20.769 2.256 1.00 0.00 N ATOM 0 H GLN A 30 -0.789 17.458 2.431 1.00 0.00 H new ATOM 0 HA GLN A 30 0.884 19.247 4.074 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.495 19.265 1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.902 20.727 1.943 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.565 18.212 2.206 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.820 19.347 0.895 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.479 20.676 1.253 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.926 21.363 2.819 1.00 0.00 H new ATOM 455 N CYS A 31 -2.114 19.419 2.766 1.00 0.00 N ATOM 456 CA CYS A 31 -3.414 20.068 2.880 1.00 0.00 C ATOM 457 C CYS A 31 -4.473 19.082 3.366 1.00 0.00 C ATOM 458 O CYS A 31 -5.515 19.481 3.887 1.00 0.00 O ATOM 459 CB CYS A 31 -3.832 20.659 1.532 1.00 0.00 C ATOM 460 SG CYS A 31 -4.715 19.489 0.449 1.00 0.00 S ATOM 0 H CYS A 31 -2.106 18.595 2.164 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.328 20.872 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.469 21.525 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.943 21.018 1.013 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.865 18.658 -0.077 1.00 0.00 H new ATOM 465 N SER A 32 -4.199 17.793 3.192 1.00 0.00 N ATOM 466 CA SER A 32 -5.129 16.751 3.610 1.00 0.00 C ATOM 467 C SER A 32 -6.446 16.860 2.847 1.00 0.00 C ATOM 468 O SER A 32 -7.525 16.776 3.434 1.00 0.00 O ATOM 469 CB SER A 32 -5.388 16.842 5.114 1.00 0.00 C ATOM 470 OG SER A 32 -4.257 16.416 5.854 1.00 0.00 O ATOM 0 H SER A 32 -3.341 17.446 2.764 1.00 0.00 H new ATOM 0 HA SER A 32 -4.678 15.785 3.385 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.636 17.869 5.382 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.250 16.228 5.375 1.00 0.00 H new ATOM 0 HG SER A 32 -4.448 16.485 6.813 1.00 0.00 H new ATOM 476 N PHE A 33 -6.349 17.049 1.535 1.00 0.00 N ATOM 477 CA PHE A 33 -7.531 17.171 0.691 1.00 0.00 C ATOM 478 C PHE A 33 -8.486 16.002 0.919 1.00 0.00 C ATOM 479 O PHE A 33 -9.652 16.196 1.259 1.00 0.00 O ATOM 480 CB PHE A 33 -7.127 17.234 -0.783 1.00 0.00 C ATOM 481 CG PHE A 33 -8.239 17.676 -1.691 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.396 16.922 -1.809 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.128 18.844 -2.427 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.421 17.326 -2.643 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.150 19.253 -3.263 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.297 18.493 -3.372 1.00 0.00 C ATOM 0 H PHE A 33 -5.464 17.121 1.034 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.044 18.094 0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.286 17.919 -0.892 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.780 16.250 -1.099 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.498 16.008 -1.243 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.232 19.442 -2.347 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.318 16.730 -2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.051 20.167 -3.830 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.096 18.810 -4.026 1.00 0.00 H new ATOM 496 N GLY A 34 -7.980 14.787 0.728 1.00 0.00 N ATOM 497 CA GLY A 34 -8.800 13.605 0.916 1.00 0.00 C ATOM 498 C GLY A 34 -9.544 13.209 -0.344 1.00 0.00 C ATOM 499 O GLY A 34 -10.677 13.637 -0.565 1.00 0.00 O ATOM 0 H GLY A 34 -7.017 14.601 0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.169 12.776 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.518 13.788 1.716 1.00 0.00 H new ATOM 503 N PHE A 35 -8.906 12.390 -1.173 1.00 0.00 N ATOM 504 CA PHE A 35 -9.513 11.938 -2.420 1.00 0.00 C ATOM 505 C PHE A 35 -9.045 10.529 -2.773 1.00 0.00 C ATOM 506 O PHE A 35 -7.977 10.093 -2.344 1.00 0.00 O ATOM 507 CB PHE A 35 -9.171 12.902 -3.558 1.00 0.00 C ATOM 508 CG PHE A 35 -7.711 12.919 -3.910 1.00 0.00 C ATOM 509 CD1 PHE A 35 -6.823 13.712 -3.202 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.227 12.142 -4.950 1.00 0.00 C ATOM 511 CE1 PHE A 35 -5.479 13.730 -3.524 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.884 12.155 -5.276 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.009 12.951 -4.563 1.00 0.00 C ATOM 0 H PHE A 35 -7.968 12.025 -1.004 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.594 11.919 -2.283 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.747 12.627 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.481 13.908 -3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.185 14.323 -2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.907 11.519 -5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.797 14.353 -2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.519 11.543 -6.088 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.959 12.964 -4.817 1.00 0.00 H new ATOM 523 N ILE A 36 -9.853 9.824 -3.558 1.00 0.00 N ATOM 524 CA ILE A 36 -9.522 8.465 -3.970 1.00 0.00 C ATOM 525 C ILE A 36 -8.752 8.462 -5.286 1.00 0.00 C ATOM 526 O ILE A 36 -9.006 9.283 -6.168 1.00 0.00 O ATOM 527 CB ILE A 36 -10.786 7.600 -4.126 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.649 7.688 -2.865 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.408 6.156 -4.416 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.961 7.162 -1.625 1.00 0.00 C ATOM 0 H ILE A 36 -10.741 10.171 -3.921 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.897 8.041 -3.185 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.366 7.979 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.933 8.727 -2.700 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.570 7.128 -3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.313 5.558 -4.524 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.830 6.109 -5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.810 5.764 -3.593 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.631 7.255 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.702 6.113 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.054 7.738 -1.440 1.00 0.00 H new ATOM 542 N TYR A 37 -7.811 7.533 -5.413 1.00 0.00 N ATOM 543 CA TYR A 37 -7.003 7.423 -6.621 1.00 0.00 C ATOM 544 C TYR A 37 -7.127 6.031 -7.235 1.00 0.00 C ATOM 545 O TYR A 37 -7.141 5.879 -8.456 1.00 0.00 O ATOM 546 CB TYR A 37 -5.537 7.726 -6.309 1.00 0.00 C ATOM 547 CG TYR A 37 -4.763 6.526 -5.812 1.00 0.00 C ATOM 548 CD1 TYR A 37 -5.127 5.878 -4.637 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.668 6.040 -6.515 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.423 4.782 -4.178 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.959 4.943 -6.064 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.340 4.318 -4.895 1.00 0.00 C ATOM 553 OH TYR A 37 -2.636 3.226 -4.442 1.00 0.00 O ATOM 0 H TYR A 37 -7.589 6.845 -4.693 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.372 8.153 -7.342 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.055 8.112 -7.207 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.490 8.515 -5.558 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.975 6.238 -4.073 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.366 6.528 -7.430 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.719 4.291 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.111 4.577 -6.624 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.435 2.631 -5.194 1.00 0.00 H new ATOM 563 N GLU A 38 -7.218 5.020 -6.377 1.00 0.00 N ATOM 564 CA GLU A 38 -7.341 3.640 -6.834 1.00 0.00 C ATOM 565 C GLU A 38 -6.472 3.395 -8.064 1.00 0.00 C ATOM 566 O GLU A 38 -6.925 2.819 -9.053 1.00 0.00 O ATOM 567 CB GLU A 38 -8.801 3.314 -7.155 1.00 0.00 C ATOM 568 CG GLU A 38 -9.590 2.811 -5.957 1.00 0.00 C ATOM 569 CD GLU A 38 -9.349 1.341 -5.676 1.00 0.00 C ATOM 570 OE1 GLU A 38 -8.170 0.937 -5.594 1.00 0.00 O ATOM 571 OE2 GLU A 38 -10.340 0.594 -5.538 1.00 0.00 O ATOM 0 H GLU A 38 -7.209 5.130 -5.363 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.998 2.987 -6.032 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.286 4.207 -7.550 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.832 2.561 -7.942 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.319 3.395 -5.077 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.653 2.974 -6.132 1.00 0.00 H new ATOM 578 N ARG A 39 -5.221 3.838 -7.995 1.00 0.00 N ATOM 579 CA ARG A 39 -4.288 3.668 -9.103 1.00 0.00 C ATOM 580 C ARG A 39 -3.089 2.824 -8.680 1.00 0.00 C ATOM 581 O ARG A 39 -2.814 2.673 -7.490 1.00 0.00 O ATOM 582 CB ARG A 39 -3.812 5.031 -9.609 1.00 0.00 C ATOM 583 CG ARG A 39 -3.518 5.058 -11.100 1.00 0.00 C ATOM 584 CD ARG A 39 -4.794 4.965 -11.922 1.00 0.00 C ATOM 585 NE ARG A 39 -5.130 3.584 -12.257 1.00 0.00 N ATOM 586 CZ ARG A 39 -4.637 2.943 -13.311 1.00 0.00 C ATOM 587 NH1 ARG A 39 -3.790 3.555 -14.127 1.00 0.00 N ATOM 588 NH2 ARG A 39 -4.991 1.687 -13.550 1.00 0.00 N ATOM 0 H ARG A 39 -4.830 4.317 -7.184 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.809 3.150 -9.908 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.572 5.779 -9.384 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.912 5.317 -9.065 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.989 5.977 -11.351 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.858 4.230 -11.357 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.617 5.414 -11.366 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.677 5.542 -12.839 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.779 3.084 -11.649 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.515 4.521 -13.946 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.413 3.060 -14.935 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.642 1.213 -12.924 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.612 1.196 -14.359 1.00 0.00 H new ATOM 602 N GLU A 40 -2.381 2.277 -9.663 1.00 0.00 N ATOM 603 CA GLU A 40 -1.213 1.447 -9.392 1.00 0.00 C ATOM 604 C GLU A 40 0.054 2.295 -9.327 1.00 0.00 C ATOM 605 O GLU A 40 0.909 2.085 -8.468 1.00 0.00 O ATOM 606 CB GLU A 40 -1.065 0.369 -10.468 1.00 0.00 C ATOM 607 CG GLU A 40 -2.313 -0.475 -10.660 1.00 0.00 C ATOM 608 CD GLU A 40 -2.629 -1.333 -9.450 1.00 0.00 C ATOM 609 OE1 GLU A 40 -2.965 -0.763 -8.391 1.00 0.00 O ATOM 610 OE2 GLU A 40 -2.541 -2.573 -9.562 1.00 0.00 O ATOM 0 H GLU A 40 -2.596 2.393 -10.653 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.357 0.966 -8.424 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.810 0.845 -11.415 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.232 -0.283 -10.205 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.160 0.178 -10.869 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.183 -1.116 -11.532 1.00 0.00 H new ATOM 617 N GLN A 41 0.165 3.252 -10.243 1.00 0.00 N ATOM 618 CA GLN A 41 1.328 4.130 -10.291 1.00 0.00 C ATOM 619 C GLN A 41 1.567 4.791 -8.937 1.00 0.00 C ATOM 620 O GLN A 41 0.717 4.734 -8.048 1.00 0.00 O ATOM 621 CB GLN A 41 1.141 5.200 -11.368 1.00 0.00 C ATOM 622 CG GLN A 41 -0.132 6.015 -11.201 1.00 0.00 C ATOM 623 CD GLN A 41 -0.198 7.195 -12.151 1.00 0.00 C ATOM 624 OE1 GLN A 41 0.157 7.083 -13.324 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.654 8.336 -11.647 1.00 0.00 N ATOM 0 H GLN A 41 -0.535 3.439 -10.961 1.00 0.00 H new ATOM 0 HA GLN A 41 2.200 3.524 -10.538 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.998 5.873 -11.352 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.130 4.721 -12.347 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.996 5.371 -11.367 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.196 6.376 -10.174 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.938 8.384 -10.668 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.721 9.164 -12.239 1.00 0.00 H new ATOM 634 N LEU A 42 2.730 5.417 -8.787 1.00 0.00 N ATOM 635 CA LEU A 42 3.082 6.088 -7.541 1.00 0.00 C ATOM 636 C LEU A 42 2.908 7.598 -7.668 1.00 0.00 C ATOM 637 O LEU A 42 2.893 8.317 -6.670 1.00 0.00 O ATOM 638 CB LEU A 42 4.524 5.761 -7.152 1.00 0.00 C ATOM 639 CG LEU A 42 4.723 4.495 -6.317 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.163 4.013 -6.413 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.339 4.748 -4.866 1.00 0.00 C ATOM 0 H LEU A 42 3.444 5.473 -9.513 1.00 0.00 H new ATOM 0 HA LEU A 42 2.411 5.727 -6.761 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.113 5.667 -8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.930 6.606 -6.596 1.00 0.00 H new ATOM 0 HG LEU A 42 4.073 3.715 -6.714 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.286 3.112 -5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.404 3.792 -7.453 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.832 4.790 -6.042 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.487 3.837 -4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.963 5.543 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.292 5.046 -4.813 1.00 0.00 H new ATOM 653 N GLU A 43 2.775 8.072 -8.903 1.00 0.00 N ATOM 654 CA GLU A 43 2.600 9.496 -9.160 1.00 0.00 C ATOM 655 C GLU A 43 1.177 9.938 -8.831 1.00 0.00 C ATOM 656 O GLU A 43 0.216 9.491 -9.457 1.00 0.00 O ATOM 657 CB GLU A 43 2.920 9.817 -10.622 1.00 0.00 C ATOM 658 CG GLU A 43 4.406 9.969 -10.901 1.00 0.00 C ATOM 659 CD GLU A 43 4.687 10.868 -12.089 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.629 10.373 -13.234 1.00 0.00 O ATOM 661 OE2 GLU A 43 4.965 12.067 -11.874 1.00 0.00 O ATOM 0 H GLU A 43 2.785 7.490 -9.741 1.00 0.00 H new ATOM 0 HA GLU A 43 3.290 10.042 -8.516 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.519 9.025 -11.255 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.410 10.739 -10.903 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.898 10.376 -10.018 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.840 8.986 -11.083 1.00 0.00 H new ATOM 668 N ALA A 44 1.051 10.818 -7.843 1.00 0.00 N ATOM 669 CA ALA A 44 -0.253 11.322 -7.431 1.00 0.00 C ATOM 670 C ALA A 44 -0.256 12.845 -7.360 1.00 0.00 C ATOM 671 O ALA A 44 0.614 13.450 -6.731 1.00 0.00 O ATOM 672 CB ALA A 44 -0.648 10.728 -6.087 1.00 0.00 C ATOM 0 H ALA A 44 1.836 11.196 -7.313 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.985 11.018 -8.179 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.624 11.113 -5.792 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.696 9.642 -6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.093 11.003 -5.336 1.00 0.00 H new ATOM 678 N THR A 45 -1.239 13.462 -8.008 1.00 0.00 N ATOM 679 CA THR A 45 -1.354 14.915 -8.019 1.00 0.00 C ATOM 680 C THR A 45 -2.599 15.374 -7.270 1.00 0.00 C ATOM 681 O THR A 45 -3.647 14.730 -7.332 1.00 0.00 O ATOM 682 CB THR A 45 -1.403 15.463 -9.458 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.208 15.106 -10.160 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.563 16.976 -9.455 1.00 0.00 C ATOM 0 H THR A 45 -1.968 12.978 -8.532 1.00 0.00 H new ATOM 0 HA THR A 45 -0.468 15.306 -7.519 1.00 0.00 H new ATOM 0 HB THR A 45 -2.264 15.023 -9.962 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.248 15.457 -11.074 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.595 17.341 -10.482 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.489 17.243 -8.946 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.719 17.430 -8.935 1.00 0.00 H new ATOM 692 N CYS A 46 -2.479 16.492 -6.561 1.00 0.00 N ATOM 693 CA CYS A 46 -3.595 17.038 -5.799 1.00 0.00 C ATOM 694 C CYS A 46 -4.467 17.932 -6.676 1.00 0.00 C ATOM 695 O CYS A 46 -3.976 18.763 -7.440 1.00 0.00 O ATOM 696 CB CYS A 46 -3.079 17.832 -4.597 1.00 0.00 C ATOM 697 SG CYS A 46 -4.213 17.844 -3.171 1.00 0.00 S ATOM 0 H CYS A 46 -1.619 17.037 -6.499 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.201 16.205 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.122 17.415 -4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.892 18.860 -4.907 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.524 17.848 -2.069 1.00 0.00 H new ATOM 702 N PRO A 47 -5.792 17.759 -6.564 1.00 0.00 N ATOM 703 CA PRO A 47 -6.761 18.540 -7.339 1.00 0.00 C ATOM 704 C PRO A 47 -6.816 19.998 -6.895 1.00 0.00 C ATOM 705 O PRO A 47 -7.476 20.823 -7.526 1.00 0.00 O ATOM 706 CB PRO A 47 -8.092 17.843 -7.049 1.00 0.00 C ATOM 707 CG PRO A 47 -7.896 17.186 -5.726 1.00 0.00 C ATOM 708 CD PRO A 47 -6.447 16.786 -5.673 1.00 0.00 C ATOM 0 HA PRO A 47 -6.504 18.574 -8.398 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.914 18.558 -7.018 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.333 17.113 -7.822 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.143 17.867 -4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.545 16.316 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.052 16.841 -4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.300 15.763 -6.018 1.00 0.00 H new ATOM 716 N GLN A 48 -6.118 20.308 -5.807 1.00 0.00 N ATOM 717 CA GLN A 48 -6.088 21.667 -5.281 1.00 0.00 C ATOM 718 C GLN A 48 -4.680 22.248 -5.351 1.00 0.00 C ATOM 719 O GLN A 48 -4.449 23.268 -6.001 1.00 0.00 O ATOM 720 CB GLN A 48 -6.589 21.688 -3.836 1.00 0.00 C ATOM 721 CG GLN A 48 -6.191 22.940 -3.071 1.00 0.00 C ATOM 722 CD GLN A 48 -7.190 24.068 -3.238 1.00 0.00 C ATOM 723 OE1 GLN A 48 -7.818 24.206 -4.288 1.00 0.00 O ATOM 724 NE2 GLN A 48 -7.343 24.882 -2.200 1.00 0.00 N ATOM 0 H GLN A 48 -5.566 19.637 -5.273 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.746 22.282 -5.896 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.676 21.603 -3.836 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.201 20.814 -3.313 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.094 22.699 -2.012 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.211 23.274 -3.413 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.802 24.730 -1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.002 25.659 -2.254 1.00 0.00 H new ATOM 733 N CYS A 49 -3.740 21.592 -4.677 1.00 0.00 N ATOM 734 CA CYS A 49 -2.354 22.043 -4.662 1.00 0.00 C ATOM 735 C CYS A 49 -1.680 21.775 -6.005 1.00 0.00 C ATOM 736 O CYS A 49 -0.769 22.498 -6.410 1.00 0.00 O ATOM 737 CB CYS A 49 -1.581 21.343 -3.543 1.00 0.00 C ATOM 738 SG CYS A 49 -2.484 21.244 -1.964 1.00 0.00 S ATOM 0 H CYS A 49 -3.914 20.746 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.350 23.118 -4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.327 20.334 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.642 21.871 -3.379 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.266 20.088 -1.411 1.00 0.00 H new ATOM 743 N HIS A 50 -2.135 20.732 -6.692 1.00 0.00 N ATOM 744 CA HIS A 50 -1.578 20.368 -7.990 1.00 0.00 C ATOM 745 C HIS A 50 -0.103 19.996 -7.862 1.00 0.00 C ATOM 746 O HIS A 50 0.690 20.248 -8.769 1.00 0.00 O ATOM 747 CB HIS A 50 -1.741 21.522 -8.979 1.00 0.00 C ATOM 748 CG HIS A 50 -3.131 21.656 -9.519 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.403 22.080 -10.803 1.00 0.00 N ATOM 750 CD2 HIS A 50 -4.332 21.417 -8.942 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.710 22.098 -10.991 1.00 0.00 C ATOM 752 NE2 HIS A 50 -5.297 21.699 -9.877 1.00 0.00 N ATOM 0 H HIS A 50 -2.888 20.124 -6.371 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.123 19.500 -8.363 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.460 22.453 -8.487 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.050 21.378 -9.809 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.500 21.069 -7.933 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.213 22.389 -11.901 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -6.303 21.614 -9.735 1.00 0.00 H new ATOM 760 N GLN A 51 0.255 19.397 -6.732 1.00 0.00 N ATOM 761 CA GLN A 51 1.635 18.992 -6.487 1.00 0.00 C ATOM 762 C GLN A 51 1.800 17.486 -6.666 1.00 0.00 C ATOM 763 O GLN A 51 0.853 16.720 -6.486 1.00 0.00 O ATOM 764 CB GLN A 51 2.065 19.400 -5.077 1.00 0.00 C ATOM 765 CG GLN A 51 3.530 19.119 -4.783 1.00 0.00 C ATOM 766 CD GLN A 51 3.917 19.469 -3.360 1.00 0.00 C ATOM 767 OE1 GLN A 51 3.057 19.703 -2.510 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.217 19.506 -3.091 1.00 0.00 N ATOM 0 H GLN A 51 -0.390 19.181 -5.972 1.00 0.00 H new ATOM 0 HA GLN A 51 2.271 19.498 -7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.873 20.464 -4.941 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.449 18.870 -4.351 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.737 18.064 -4.963 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.151 19.688 -5.475 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.896 19.305 -3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.537 19.735 -2.150 1.00 0.00 H new ATOM 777 N THR A 52 3.010 17.067 -7.023 1.00 0.00 N ATOM 778 CA THR A 52 3.300 15.654 -7.229 1.00 0.00 C ATOM 779 C THR A 52 3.945 15.039 -5.992 1.00 0.00 C ATOM 780 O THR A 52 5.100 15.323 -5.676 1.00 0.00 O ATOM 781 CB THR A 52 4.229 15.441 -8.438 1.00 0.00 C ATOM 782 OG1 THR A 52 3.698 16.109 -9.588 1.00 0.00 O ATOM 783 CG2 THR A 52 4.396 13.959 -8.739 1.00 0.00 C ATOM 0 H THR A 52 3.805 17.687 -7.176 1.00 0.00 H new ATOM 0 HA THR A 52 2.347 15.161 -7.422 1.00 0.00 H new ATOM 0 HB THR A 52 5.206 15.858 -8.194 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.296 15.970 -10.352 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.056 13.834 -9.597 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.828 13.458 -7.873 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.423 13.521 -8.963 1.00 0.00 H new ATOM 791 N PHE A 53 3.192 14.195 -5.295 1.00 0.00 N ATOM 792 CA PHE A 53 3.691 13.540 -4.091 1.00 0.00 C ATOM 793 C PHE A 53 3.428 12.038 -4.141 1.00 0.00 C ATOM 794 O PHE A 53 2.502 11.580 -4.811 1.00 0.00 O ATOM 795 CB PHE A 53 3.034 14.143 -2.848 1.00 0.00 C ATOM 796 CG PHE A 53 1.599 13.738 -2.672 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.596 14.361 -3.397 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.252 12.736 -1.781 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.726 13.991 -3.237 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.069 12.361 -1.616 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.059 12.989 -2.346 1.00 0.00 C ATOM 0 H PHE A 53 2.234 13.948 -5.543 1.00 0.00 H new ATOM 0 HA PHE A 53 4.768 13.701 -4.039 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.599 13.842 -1.966 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.092 15.230 -2.907 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.850 15.145 -4.095 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.022 12.241 -1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.498 14.485 -3.808 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.326 11.578 -0.917 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.091 12.697 -2.221 1.00 0.00 H new ATOM 811 N CYS A 54 4.250 11.276 -3.427 1.00 0.00 N ATOM 812 CA CYS A 54 4.109 9.825 -3.390 1.00 0.00 C ATOM 813 C CYS A 54 2.805 9.423 -2.707 1.00 0.00 C ATOM 814 O CYS A 54 2.263 10.168 -1.891 1.00 0.00 O ATOM 815 CB CYS A 54 5.296 9.196 -2.657 1.00 0.00 C ATOM 816 SG CYS A 54 5.409 7.387 -2.842 1.00 0.00 S ATOM 0 H CYS A 54 5.021 11.639 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 54 4.089 9.460 -4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.217 9.647 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.225 9.439 -1.597 1.00 0.00 H new ATOM 0 HG CYS A 54 6.444 6.948 -2.189 1.00 0.00 H new ATOM 821 N VAL A 55 2.306 8.239 -3.048 1.00 0.00 N ATOM 822 CA VAL A 55 1.066 7.736 -2.468 1.00 0.00 C ATOM 823 C VAL A 55 1.344 6.867 -1.247 1.00 0.00 C ATOM 824 O VAL A 55 0.447 6.597 -0.447 1.00 0.00 O ATOM 825 CB VAL A 55 0.258 6.918 -3.493 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.198 7.804 -4.643 1.00 0.00 C ATOM 827 CG2 VAL A 55 1.081 5.746 -4.006 1.00 0.00 C ATOM 0 H VAL A 55 2.741 7.610 -3.723 1.00 0.00 H new ATOM 0 HA VAL A 55 0.482 8.606 -2.167 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.628 6.521 -2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.767 7.209 -5.357 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.826 8.607 -4.257 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.673 8.232 -5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.495 5.179 -4.729 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.986 6.119 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.352 5.099 -3.172 1.00 0.00 H new ATOM 837 N ARG A 56 2.592 6.432 -1.108 1.00 0.00 N ATOM 838 CA ARG A 56 2.988 5.592 0.016 1.00 0.00 C ATOM 839 C ARG A 56 3.536 6.440 1.161 1.00 0.00 C ATOM 840 O ARG A 56 2.880 6.612 2.189 1.00 0.00 O ATOM 841 CB ARG A 56 4.040 4.573 -0.426 1.00 0.00 C ATOM 842 CG ARG A 56 3.462 3.398 -1.197 1.00 0.00 C ATOM 843 CD ARG A 56 4.559 2.500 -1.750 1.00 0.00 C ATOM 844 NE ARG A 56 4.015 1.349 -2.466 1.00 0.00 N ATOM 845 CZ ARG A 56 4.688 0.221 -2.661 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.923 0.093 -2.196 1.00 0.00 N ATOM 847 NH2 ARG A 56 4.126 -0.783 -3.322 1.00 0.00 N ATOM 0 H ARG A 56 3.346 6.647 -1.760 1.00 0.00 H new ATOM 0 HA ARG A 56 2.104 5.061 0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.782 5.075 -1.047 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.563 4.198 0.454 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.810 2.818 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.845 3.767 -2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.196 3.077 -2.421 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.190 2.153 -0.932 1.00 0.00 H new ATOM 0 HE ARG A 56 3.067 1.415 -2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.359 0.862 -1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.438 -0.775 -2.347 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.176 -0.689 -3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.644 -1.649 -3.471 1.00 0.00 H new ATOM 861 N CYS A 57 4.742 6.966 0.976 1.00 0.00 N ATOM 862 CA CYS A 57 5.379 7.795 1.992 1.00 0.00 C ATOM 863 C CYS A 57 4.674 9.142 2.116 1.00 0.00 C ATOM 864 O CYS A 57 4.737 9.795 3.158 1.00 0.00 O ATOM 865 CB CYS A 57 6.856 8.008 1.653 1.00 0.00 C ATOM 866 SG CYS A 57 7.149 8.637 -0.031 1.00 0.00 S ATOM 0 H CYS A 57 5.298 6.833 0.131 1.00 0.00 H new ATOM 0 HA CYS A 57 5.304 7.277 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.285 8.707 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.385 7.063 1.774 1.00 0.00 H new ATOM 0 HG CYS A 57 8.120 7.970 -0.580 1.00 0.00 H new ATOM 871 N LYS A 58 4.002 9.553 1.046 1.00 0.00 N ATOM 872 CA LYS A 58 3.283 10.821 1.033 1.00 0.00 C ATOM 873 C LYS A 58 4.248 11.995 1.175 1.00 0.00 C ATOM 874 O LYS A 58 3.990 12.935 1.926 1.00 0.00 O ATOM 875 CB LYS A 58 2.251 10.857 2.162 1.00 0.00 C ATOM 876 CG LYS A 58 0.870 10.386 1.739 1.00 0.00 C ATOM 877 CD LYS A 58 0.876 8.917 1.353 1.00 0.00 C ATOM 878 CE LYS A 58 -0.472 8.265 1.620 1.00 0.00 C ATOM 879 NZ LYS A 58 -0.333 6.820 1.953 1.00 0.00 N ATOM 0 H LYS A 58 3.940 9.025 0.175 1.00 0.00 H new ATOM 0 HA LYS A 58 2.769 10.909 0.076 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.602 10.233 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.177 11.875 2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.164 10.546 2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.523 10.983 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.126 8.818 0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.651 8.395 1.914 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.969 8.781 2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.109 8.376 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.231 6.465 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.091 6.287 1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.420 6.697 2.659 1.00 0.00 H new ATOM 893 N ARG A 59 5.357 11.934 0.446 1.00 0.00 N ATOM 894 CA ARG A 59 6.360 12.992 0.490 1.00 0.00 C ATOM 895 C ARG A 59 6.624 13.548 -0.905 1.00 0.00 C ATOM 896 O ARG A 59 6.316 12.906 -1.908 1.00 0.00 O ATOM 897 CB ARG A 59 7.662 12.465 1.097 1.00 0.00 C ATOM 898 CG ARG A 59 8.616 11.874 0.071 1.00 0.00 C ATOM 899 CD ARG A 59 9.872 11.326 0.730 1.00 0.00 C ATOM 900 NE ARG A 59 10.890 12.358 0.910 1.00 0.00 N ATOM 901 CZ ARG A 59 10.938 13.167 1.963 1.00 0.00 C ATOM 902 NH1 ARG A 59 10.031 13.064 2.924 1.00 0.00 N ATOM 903 NH2 ARG A 59 11.896 14.081 2.055 1.00 0.00 N ATOM 0 H ARG A 59 5.584 11.163 -0.182 1.00 0.00 H new ATOM 0 HA ARG A 59 5.976 13.797 1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.164 13.278 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.425 11.704 1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.114 11.077 -0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.889 12.638 -0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.616 10.897 1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.278 10.518 0.121 1.00 0.00 H new ATOM 0 HE ARG A 59 11.603 12.463 0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.294 12.362 2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.070 13.686 3.731 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.596 14.163 1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.933 14.702 2.863 1.00 0.00 H new ATOM 917 N GLN A 60 7.196 14.747 -0.960 1.00 0.00 N ATOM 918 CA GLN A 60 7.501 15.390 -2.232 1.00 0.00 C ATOM 919 C GLN A 60 8.100 14.391 -3.218 1.00 0.00 C ATOM 920 O GLN A 60 9.192 13.868 -2.998 1.00 0.00 O ATOM 921 CB GLN A 60 8.467 16.557 -2.020 1.00 0.00 C ATOM 922 CG GLN A 60 8.474 17.558 -3.164 1.00 0.00 C ATOM 923 CD GLN A 60 9.642 18.521 -3.090 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.534 18.500 -3.939 1.00 0.00 O ATOM 925 NE2 GLN A 60 9.643 19.374 -2.072 1.00 0.00 N ATOM 0 H GLN A 60 7.457 15.292 -0.138 1.00 0.00 H new ATOM 0 HA GLN A 60 6.569 15.771 -2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.202 17.074 -1.098 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.475 16.164 -1.887 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.511 17.021 -4.112 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.542 18.122 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.884 19.357 -1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.403 20.047 -1.971 1.00 0.00 H new ATOM 934 N TRP A 61 7.378 14.133 -4.302 1.00 0.00 N ATOM 935 CA TRP A 61 7.838 13.196 -5.320 1.00 0.00 C ATOM 936 C TRP A 61 9.202 13.609 -5.863 1.00 0.00 C ATOM 937 O TRP A 61 9.609 14.762 -5.729 1.00 0.00 O ATOM 938 CB TRP A 61 6.824 13.114 -6.463 1.00 0.00 C ATOM 939 CG TRP A 61 7.089 11.985 -7.412 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.431 12.086 -8.730 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.031 10.585 -7.117 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.590 10.833 -9.272 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.351 9.895 -8.303 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.743 9.847 -5.966 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.388 8.505 -8.368 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.780 8.468 -6.032 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.101 7.808 -7.226 1.00 0.00 C ATOM 0 H TRP A 61 6.472 14.559 -4.499 1.00 0.00 H new ATOM 0 HA TRP A 61 7.934 12.214 -4.857 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.824 13.000 -6.045 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.833 14.053 -7.016 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.558 13.014 -9.268 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.845 10.634 -10.239 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.496 10.346 -5.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.635 7.995 -9.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.558 7.888 -5.148 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.122 6.728 -7.245 1.00 0.00 H new ATOM 958 N GLU A 62 9.902 12.660 -6.477 1.00 0.00 N ATOM 959 CA GLU A 62 11.220 12.927 -7.040 1.00 0.00 C ATOM 960 C GLU A 62 11.512 11.993 -8.210 1.00 0.00 C ATOM 961 O GLU A 62 11.130 10.823 -8.194 1.00 0.00 O ATOM 962 CB GLU A 62 12.299 12.769 -5.966 1.00 0.00 C ATOM 963 CG GLU A 62 13.645 13.349 -6.366 1.00 0.00 C ATOM 964 CD GLU A 62 14.477 13.771 -5.170 1.00 0.00 C ATOM 965 OE1 GLU A 62 14.693 12.933 -4.270 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.912 14.941 -5.135 1.00 0.00 O ATOM 0 H GLU A 62 9.578 11.700 -6.597 1.00 0.00 H new ATOM 0 HA GLU A 62 11.229 13.954 -7.406 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.962 13.254 -5.050 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.422 11.710 -5.739 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.197 12.609 -6.945 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.487 14.210 -7.016 1.00 0.00 H new ATOM 973 N GLU A 63 12.191 12.519 -9.225 1.00 0.00 N ATOM 974 CA GLU A 63 12.532 11.733 -10.405 1.00 0.00 C ATOM 975 C GLU A 63 13.325 10.488 -10.017 1.00 0.00 C ATOM 976 O GLU A 63 13.437 9.544 -10.799 1.00 0.00 O ATOM 977 CB GLU A 63 13.339 12.578 -11.392 1.00 0.00 C ATOM 978 CG GLU A 63 12.529 13.682 -12.051 1.00 0.00 C ATOM 979 CD GLU A 63 13.243 14.299 -13.239 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.694 13.540 -14.121 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.349 15.543 -13.286 1.00 0.00 O ATOM 0 H GLU A 63 12.516 13.486 -9.254 1.00 0.00 H new ATOM 0 HA GLU A 63 11.604 11.418 -10.882 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.186 13.023 -10.869 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.748 11.927 -12.165 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.570 13.279 -12.377 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.315 14.459 -11.317 1.00 0.00 H new ATOM 988 N GLN A 64 13.874 10.496 -8.807 1.00 0.00 N ATOM 989 CA GLN A 64 14.658 9.368 -8.317 1.00 0.00 C ATOM 990 C GLN A 64 13.775 8.378 -7.563 1.00 0.00 C ATOM 991 O GLN A 64 14.057 7.180 -7.530 1.00 0.00 O ATOM 992 CB GLN A 64 15.784 9.860 -7.407 1.00 0.00 C ATOM 993 CG GLN A 64 16.617 10.975 -8.018 1.00 0.00 C ATOM 994 CD GLN A 64 17.361 10.533 -9.262 1.00 0.00 C ATOM 995 OE1 GLN A 64 17.912 9.433 -9.312 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.381 11.390 -10.276 1.00 0.00 N ATOM 0 H GLN A 64 13.791 11.270 -8.148 1.00 0.00 H new ATOM 0 HA GLN A 64 15.092 8.858 -9.177 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.354 10.211 -6.469 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.437 9.021 -7.165 1.00 0.00 H new ATOM 0 HG2 GLN A 64 15.967 11.814 -8.267 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.333 11.335 -7.279 1.00 0.00 H new ATOM 0 HE21 GLN A 64 16.911 12.291 -10.191 1.00 0.00 H new ATOM 0 HE22 GLN A 64 17.866 11.147 -11.140 1.00 0.00 H new ATOM 1005 N HIS A 65 12.706 8.887 -6.959 1.00 0.00 N ATOM 1006 CA HIS A 65 11.782 8.047 -6.205 1.00 0.00 C ATOM 1007 C HIS A 65 10.994 7.133 -7.139 1.00 0.00 C ATOM 1008 O HIS A 65 10.613 6.025 -6.762 1.00 0.00 O ATOM 1009 CB HIS A 65 10.821 8.914 -5.391 1.00 0.00 C ATOM 1010 CG HIS A 65 10.235 8.208 -4.206 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.071 6.840 -4.151 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.776 8.688 -3.028 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.534 6.510 -2.990 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.345 7.613 -2.289 1.00 0.00 N ATOM 0 H HIS A 65 12.458 9.876 -6.977 1.00 0.00 H new ATOM 0 HA HIS A 65 12.365 7.427 -5.525 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.349 9.804 -5.049 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.012 9.252 -6.039 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.325 6.185 -4.891 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.753 9.724 -2.724 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.291 5.508 -2.669 1.00 0.00 H new ATOM 1022 N ARG A 66 10.752 7.606 -8.357 1.00 0.00 N ATOM 1023 CA ARG A 66 10.008 6.832 -9.344 1.00 0.00 C ATOM 1024 C ARG A 66 10.750 5.547 -9.698 1.00 0.00 C ATOM 1025 O ARG A 66 10.139 4.552 -10.086 1.00 0.00 O ATOM 1026 CB ARG A 66 9.776 7.664 -10.606 1.00 0.00 C ATOM 1027 CG ARG A 66 10.971 7.694 -11.545 1.00 0.00 C ATOM 1028 CD ARG A 66 10.535 7.759 -13.000 1.00 0.00 C ATOM 1029 NE ARG A 66 11.594 8.270 -13.866 1.00 0.00 N ATOM 1030 CZ ARG A 66 11.665 8.016 -15.168 1.00 0.00 C ATOM 1031 NH1 ARG A 66 10.743 7.261 -15.751 1.00 0.00 N ATOM 1032 NH2 ARG A 66 12.659 8.517 -15.890 1.00 0.00 N ATOM 0 H ARG A 66 11.060 8.522 -8.684 1.00 0.00 H new ATOM 0 HA ARG A 66 9.044 6.567 -8.910 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.914 7.264 -11.141 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.526 8.685 -10.317 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.596 8.556 -11.313 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.582 6.805 -11.387 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.241 6.764 -13.335 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.656 8.398 -13.087 1.00 0.00 H new ATOM 0 HE ARG A 66 12.319 8.854 -13.448 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.977 6.874 -15.199 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.800 7.068 -16.751 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.370 9.098 -15.445 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.712 8.321 -16.890 1.00 0.00 H new ATOM 1046 N GLY A 67 12.073 5.576 -9.563 1.00 0.00 N ATOM 1047 CA GLY A 67 12.876 4.408 -9.873 1.00 0.00 C ATOM 1048 C GLY A 67 13.268 3.628 -8.634 1.00 0.00 C ATOM 1049 O GLY A 67 13.957 2.611 -8.725 1.00 0.00 O ATOM 0 H GLY A 67 12.602 6.388 -9.245 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.320 3.757 -10.547 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.776 4.720 -10.402 1.00 0.00 H new ATOM 1053 N ARG A 68 12.830 4.104 -7.474 1.00 0.00 N ATOM 1054 CA ARG A 68 13.142 3.446 -6.211 1.00 0.00 C ATOM 1055 C ARG A 68 11.911 3.384 -5.311 1.00 0.00 C ATOM 1056 O ARG A 68 10.819 3.794 -5.707 1.00 0.00 O ATOM 1057 CB ARG A 68 14.275 4.182 -5.493 1.00 0.00 C ATOM 1058 CG ARG A 68 15.539 4.313 -6.326 1.00 0.00 C ATOM 1059 CD ARG A 68 16.347 5.537 -5.924 1.00 0.00 C ATOM 1060 NE ARG A 68 17.697 5.510 -6.481 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.712 4.867 -5.915 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.532 4.202 -4.783 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.911 4.889 -6.483 1.00 0.00 N ATOM 0 H ARG A 68 12.258 4.943 -7.382 1.00 0.00 H new ATOM 0 HA ARG A 68 13.462 2.427 -6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.930 5.177 -5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.512 3.654 -4.569 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.149 3.418 -6.207 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.275 4.380 -7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.834 6.437 -6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.405 5.592 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 68 17.870 6.012 -7.352 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.612 4.183 -4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.314 3.709 -4.351 1.00 0.00 H new ATOM 0 HH21 ARG A 68 20.053 5.400 -7.354 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.690 4.395 -6.048 1.00 0.00 H new ATOM 1077 N SER A 69 12.095 2.869 -4.100 1.00 0.00 N ATOM 1078 CA SER A 69 10.999 2.750 -3.145 1.00 0.00 C ATOM 1079 C SER A 69 11.095 3.827 -2.070 1.00 0.00 C ATOM 1080 O SER A 69 12.060 4.591 -2.023 1.00 0.00 O ATOM 1081 CB SER A 69 11.007 1.364 -2.498 1.00 0.00 C ATOM 1082 OG SER A 69 12.261 1.089 -1.897 1.00 0.00 O ATOM 0 H SER A 69 12.993 2.527 -3.757 1.00 0.00 H new ATOM 0 HA SER A 69 10.062 2.885 -3.686 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.219 1.305 -1.747 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.787 0.607 -3.250 1.00 0.00 H new ATOM 0 HG SER A 69 12.240 0.198 -1.489 1.00 0.00 H new ATOM 1088 N CYS A 70 10.087 3.883 -1.206 1.00 0.00 N ATOM 1089 CA CYS A 70 10.055 4.867 -0.130 1.00 0.00 C ATOM 1090 C CYS A 70 11.269 4.714 0.783 1.00 0.00 C ATOM 1091 O CYS A 70 11.785 5.696 1.315 1.00 0.00 O ATOM 1092 CB CYS A 70 8.769 4.720 0.686 1.00 0.00 C ATOM 1093 SG CYS A 70 7.244 4.905 -0.292 1.00 0.00 S ATOM 0 H CYS A 70 9.281 3.258 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 70 10.082 5.860 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.765 3.741 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.770 5.464 1.483 1.00 0.00 H new ATOM 0 HG CYS A 70 6.994 6.168 -0.471 1.00 0.00 H new ATOM 1098 N GLU A 71 11.720 3.475 0.956 1.00 0.00 N ATOM 1099 CA GLU A 71 12.873 3.195 1.804 1.00 0.00 C ATOM 1100 C GLU A 71 14.175 3.508 1.073 1.00 0.00 C ATOM 1101 O GLU A 71 14.930 4.392 1.480 1.00 0.00 O ATOM 1102 CB GLU A 71 12.864 1.730 2.247 1.00 0.00 C ATOM 1103 CG GLU A 71 13.998 1.373 3.192 1.00 0.00 C ATOM 1104 CD GLU A 71 13.755 0.070 3.929 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.065 -0.808 3.371 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.256 -0.072 5.064 1.00 0.00 O ATOM 0 H GLU A 71 11.305 2.651 0.521 1.00 0.00 H new ATOM 0 HA GLU A 71 12.808 3.834 2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.914 1.513 2.735 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.923 1.092 1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.927 1.299 2.627 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.129 2.177 3.916 1.00 0.00 H new ATOM 1113 N ASP A 72 14.431 2.778 -0.006 1.00 0.00 N ATOM 1114 CA ASP A 72 15.641 2.978 -0.795 1.00 0.00 C ATOM 1115 C ASP A 72 15.776 4.436 -1.224 1.00 0.00 C ATOM 1116 O ASP A 72 16.873 4.996 -1.220 1.00 0.00 O ATOM 1117 CB ASP A 72 15.629 2.070 -2.026 1.00 0.00 C ATOM 1118 CG ASP A 72 16.175 0.687 -1.731 1.00 0.00 C ATOM 1119 OD1 ASP A 72 17.276 0.596 -1.149 1.00 0.00 O ATOM 1120 OD2 ASP A 72 15.502 -0.304 -2.083 1.00 0.00 O ATOM 0 H ASP A 72 13.817 2.042 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 72 16.498 2.721 -0.172 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.609 1.983 -2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.220 2.529 -2.818 1.00 0.00 H new ATOM 1125 N PHE A 73 14.655 5.044 -1.594 1.00 0.00 N ATOM 1126 CA PHE A 73 14.647 6.437 -2.028 1.00 0.00 C ATOM 1127 C PHE A 73 15.311 7.334 -0.987 1.00 0.00 C ATOM 1128 O PHE A 73 16.165 8.157 -1.317 1.00 0.00 O ATOM 1129 CB PHE A 73 13.214 6.906 -2.283 1.00 0.00 C ATOM 1130 CG PHE A 73 13.108 8.374 -2.584 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.616 8.890 -3.766 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.501 9.237 -1.687 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.521 10.241 -4.045 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.403 10.588 -1.960 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.912 11.090 -3.141 1.00 0.00 C ATOM 0 H PHE A 73 13.739 4.595 -1.602 1.00 0.00 H new ATOM 0 HA PHE A 73 15.214 6.506 -2.956 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.799 6.341 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.604 6.678 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.091 8.230 -4.477 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.099 8.849 -0.763 1.00 0.00 H new ATOM 0 HE1 PHE A 73 13.922 10.632 -4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.929 11.250 -1.251 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.834 12.145 -3.358 1.00 0.00 H new ATOM 1145 N GLN A 74 14.910 7.168 0.269 1.00 0.00 N ATOM 1146 CA GLN A 74 15.465 7.964 1.358 1.00 0.00 C ATOM 1147 C GLN A 74 16.987 7.876 1.376 1.00 0.00 C ATOM 1148 O GLN A 74 17.677 8.894 1.406 1.00 0.00 O ATOM 1149 CB GLN A 74 14.899 7.495 2.700 1.00 0.00 C ATOM 1150 CG GLN A 74 15.586 8.122 3.902 1.00 0.00 C ATOM 1151 CD GLN A 74 15.279 9.599 4.046 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.124 10.016 3.962 1.00 0.00 O ATOM 1153 NE2 GLN A 74 16.315 10.401 4.264 1.00 0.00 N ATOM 0 H GLN A 74 14.204 6.491 0.558 1.00 0.00 H new ATOM 0 HA GLN A 74 15.182 9.004 1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.835 7.728 2.738 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.990 6.411 2.764 1.00 0.00 H new ATOM 0 HG2 GLN A 74 15.274 7.600 4.807 1.00 0.00 H new ATOM 0 HG3 GLN A 74 16.664 7.986 3.811 1.00 0.00 H new ATOM 0 HE21 GLN A 74 17.256 10.013 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 74 16.169 11.405 4.369 1.00 0.00 H new ATOM 1162 N ASN A 75 17.505 6.652 1.358 1.00 0.00 N ATOM 1163 CA ASN A 75 18.946 6.431 1.373 1.00 0.00 C ATOM 1164 C ASN A 75 19.630 7.229 0.267 1.00 0.00 C ATOM 1165 O ASN A 75 20.762 7.686 0.427 1.00 0.00 O ATOM 1166 CB ASN A 75 19.257 4.942 1.210 1.00 0.00 C ATOM 1167 CG ASN A 75 18.857 4.132 2.428 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.534 4.160 3.456 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.752 3.404 2.317 1.00 0.00 N ATOM 0 H ASN A 75 16.948 5.798 1.333 1.00 0.00 H new ATOM 0 HA ASN A 75 19.331 6.772 2.334 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.734 4.558 0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.324 4.814 1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.433 2.838 3.103 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.222 3.411 1.446 1.00 0.00 H new ATOM 1176 N TRP A 76 18.936 7.392 -0.853 1.00 0.00 N ATOM 1177 CA TRP A 76 19.476 8.136 -1.985 1.00 0.00 C ATOM 1178 C TRP A 76 19.527 9.629 -1.682 1.00 0.00 C ATOM 1179 O TRP A 76 20.358 10.355 -2.228 1.00 0.00 O ATOM 1180 CB TRP A 76 18.631 7.885 -3.236 1.00 0.00 C ATOM 1181 CG TRP A 76 19.044 8.722 -4.409 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.661 8.289 -5.547 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.870 10.135 -4.557 1.00 0.00 C ATOM 1184 NE1 TRP A 76 19.882 9.348 -6.394 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.405 10.492 -5.810 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.313 11.134 -3.753 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.399 11.804 -6.276 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.309 12.436 -4.217 1.00 0.00 C ATOM 1189 CH2 TRP A 76 18.848 12.762 -5.468 1.00 0.00 C ATOM 0 H TRP A 76 17.998 7.019 -1.002 1.00 0.00 H new ATOM 0 HA TRP A 76 20.493 7.787 -2.165 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.701 6.832 -3.508 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.585 8.086 -3.006 1.00 0.00 H new ATOM 0 HD1 TRP A 76 19.935 7.265 -5.752 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.329 9.292 -7.309 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.894 10.893 -2.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 19.814 12.057 -7.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 17.883 13.216 -3.604 1.00 0.00 H new ATOM 0 HH2 TRP A 76 18.829 13.789 -5.802 1.00 0.00 H new ATOM 1200 N LYS A 77 18.634 10.082 -0.809 1.00 0.00 N ATOM 1201 CA LYS A 77 18.578 11.489 -0.431 1.00 0.00 C ATOM 1202 C LYS A 77 19.760 11.861 0.459 1.00 0.00 C ATOM 1203 O LYS A 77 20.471 12.830 0.190 1.00 0.00 O ATOM 1204 CB LYS A 77 17.265 11.792 0.293 1.00 0.00 C ATOM 1205 CG LYS A 77 16.029 11.411 -0.503 1.00 0.00 C ATOM 1206 CD LYS A 77 15.746 12.415 -1.608 1.00 0.00 C ATOM 1207 CE LYS A 77 15.422 13.789 -1.042 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.526 14.564 -1.945 1.00 0.00 N ATOM 0 H LYS A 77 17.938 9.494 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 77 18.630 12.086 -1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.253 11.259 1.244 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.224 12.857 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.165 10.420 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.169 11.351 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.611 12.486 -2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.911 12.064 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.947 13.677 -0.067 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.347 14.344 -0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 15.008 15.434 -2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.292 13.989 -2.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.652 14.811 -1.438 1.00 0.00 H new ATOM 1222 N ARG A 78 19.964 11.085 1.518 1.00 0.00 N ATOM 1223 CA ARG A 78 21.060 11.333 2.447 1.00 0.00 C ATOM 1224 C ARG A 78 22.405 11.268 1.731 1.00 0.00 C ATOM 1225 O ARG A 78 23.354 11.954 2.109 1.00 0.00 O ATOM 1226 CB ARG A 78 21.029 10.315 3.589 1.00 0.00 C ATOM 1227 CG ARG A 78 21.508 8.931 3.185 1.00 0.00 C ATOM 1228 CD ARG A 78 21.550 7.986 4.376 1.00 0.00 C ATOM 1229 NE ARG A 78 22.757 8.169 5.177 1.00 0.00 N ATOM 1230 CZ ARG A 78 22.843 7.841 6.462 1.00 0.00 C ATOM 1231 NH1 ARG A 78 21.797 7.316 7.087 1.00 0.00 N ATOM 1232 NH2 ARG A 78 23.976 8.037 7.124 1.00 0.00 N ATOM 0 H ARG A 78 19.385 10.279 1.754 1.00 0.00 H new ATOM 0 HA ARG A 78 20.935 12.335 2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.650 10.680 4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.011 10.241 3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.846 8.525 2.420 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.501 9.004 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.672 8.151 5.001 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.502 6.956 4.023 1.00 0.00 H new ATOM 0 HE ARG A 78 23.579 8.570 4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 78 20.925 7.163 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 78 21.865 7.065 8.073 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.782 8.440 6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.041 7.785 8.110 1.00 0.00 H new ATOM 1246 N MET A 79 22.479 10.439 0.695 1.00 0.00 N ATOM 1247 CA MET A 79 23.708 10.286 -0.074 1.00 0.00 C ATOM 1248 C MET A 79 23.849 11.404 -1.102 1.00 0.00 C ATOM 1249 O MET A 79 24.898 12.039 -1.202 1.00 0.00 O ATOM 1250 CB MET A 79 23.730 8.926 -0.776 1.00 0.00 C ATOM 1251 CG MET A 79 23.859 7.751 0.179 1.00 0.00 C ATOM 1252 SD MET A 79 24.075 6.179 -0.678 1.00 0.00 S ATOM 1253 CE MET A 79 22.576 6.118 -1.656 1.00 0.00 C ATOM 0 H MET A 79 21.703 9.863 0.369 1.00 0.00 H new ATOM 0 HA MET A 79 24.549 10.344 0.617 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.815 8.812 -1.358 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.561 8.904 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.708 7.918 0.842 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.969 7.699 0.807 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.528 5.169 -2.189 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.710 6.210 -1.001 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.576 6.938 -2.374 1.00 0.00 H new ATOM 1263 N ASN A 80 22.786 11.638 -1.865 1.00 0.00 N ATOM 1264 CA ASN A 80 22.793 12.680 -2.886 1.00 0.00 C ATOM 1265 C ASN A 80 22.682 14.063 -2.252 1.00 0.00 C ATOM 1266 O ASN A 80 23.623 14.856 -2.299 1.00 0.00 O ATOM 1267 CB ASN A 80 21.642 12.464 -3.871 1.00 0.00 C ATOM 1268 CG ASN A 80 21.917 11.332 -4.842 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.146 11.560 -6.030 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.895 10.103 -4.339 1.00 0.00 N ATOM 0 H ASN A 80 21.910 11.121 -1.796 1.00 0.00 H new ATOM 0 HA ASN A 80 23.739 12.622 -3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.728 12.250 -3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.468 13.384 -4.429 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.072 9.301 -4.944 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.701 9.961 -3.348 1.00 0.00 H new ATOM 1277 N SER A 81 21.526 14.346 -1.660 1.00 0.00 N ATOM 1278 CA SER A 81 21.291 15.635 -1.020 1.00 0.00 C ATOM 1279 C SER A 81 22.213 15.822 0.181 1.00 0.00 C ATOM 1280 O SER A 81 22.413 14.902 0.974 1.00 0.00 O ATOM 1281 CB SER A 81 19.831 15.749 -0.578 1.00 0.00 C ATOM 1282 OG SER A 81 19.591 16.983 0.078 1.00 0.00 O ATOM 0 H SER A 81 20.738 13.700 -1.610 1.00 0.00 H new ATOM 0 HA SER A 81 21.506 16.418 -1.747 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.177 15.662 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.585 14.924 0.091 1.00 0.00 H new ATOM 0 HG SER A 81 18.650 17.032 0.349 1.00 0.00 H new