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 171:sc= -0.0369 USER MOD Set 1.2: A 57 CYS SG : rot -39:sc= -1.3 USER MOD Set 1.3: A 65 HIS : +bothHN:sc= -0.601 K(o=-2.8,f=-10!) USER MOD Set 1.4: A 70 CYS SG : rot -83:sc= -0.855 USER MOD Set 2.1: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 28 CYS SG : rot 96:sc= 1.08 USER MOD Set 3.2: A 30 GLN : amide:sc= -3.3! C(o=-7.8!,f=-11!) USER MOD Set 3.3: A 31 CYS SG : rot 159:sc= -1.16 USER MOD Set 3.4: A 46 CYS SG : rot -158:sc= -1.48 USER MOD Set 3.5: A 48 GLN :FLIP amide:sc= -1.65 F(o=-13!,f=-7.8) USER MOD Set 3.6: A 49 CYS SG : rot 141:sc= -1.31 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -98:sc= 0.817 USER MOD Single : A 37 TYR OH : rot 129:sc= 0.479 USER MOD Single : A 41 GLN : amide:sc= 0.14 K(o=0.14,f=-0.62) USER MOD Single : A 50 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.021) USER MOD Single : A 51 GLN : amide:sc= -0.505 K(o=-0.5,f=-2.4!) USER MOD Single : A 58 LYS NZ :NH3+ -172:sc= 1.03 (180deg=0.931) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -1.91 X(o=-1.9,f=-1.7) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.184 X(o=-0.18,f=-0.0029) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -174:sc= -0.105 (180deg=-0.228) USER MOD Single : A 80 ASN : amide:sc= -4.05! C(o=-4!,f=-4.8!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.151 1.841 -1.115 1.00 0.00 N ATOM 320 CA PRO A 23 -10.096 1.443 -2.053 1.00 0.00 C ATOM 321 C PRO A 23 -8.717 1.920 -1.610 1.00 0.00 C ATOM 322 O PRO A 23 -7.803 1.118 -1.422 1.00 0.00 O ATOM 323 CB PRO A 23 -10.506 2.130 -3.359 1.00 0.00 C ATOM 324 CG PRO A 23 -11.324 3.299 -2.931 1.00 0.00 C ATOM 325 CD PRO A 23 -12.040 2.869 -1.681 1.00 0.00 C ATOM 0 HA PRO A 23 -10.009 0.359 -2.134 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.634 2.445 -3.931 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.080 1.458 -3.997 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.693 4.167 -2.740 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.033 3.584 -3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.181 3.702 -0.992 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.029 2.467 -1.902 1.00 0.00 H new ATOM 333 N LYS A 24 -8.574 3.230 -1.445 1.00 0.00 N ATOM 334 CA LYS A 24 -7.307 3.815 -1.023 1.00 0.00 C ATOM 335 C LYS A 24 -7.436 5.325 -0.848 1.00 0.00 C ATOM 336 O LYS A 24 -7.544 6.066 -1.825 1.00 0.00 O ATOM 337 CB LYS A 24 -6.211 3.501 -2.044 1.00 0.00 C ATOM 338 CG LYS A 24 -4.843 3.284 -1.420 1.00 0.00 C ATOM 339 CD LYS A 24 -4.172 4.603 -1.076 1.00 0.00 C ATOM 340 CE LYS A 24 -4.455 5.014 0.361 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.460 4.441 1.309 1.00 0.00 N ATOM 0 H LYS A 24 -9.321 3.908 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.036 3.377 -0.062 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.492 2.608 -2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.148 4.320 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.945 2.680 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.212 2.723 -2.109 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.096 4.515 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.525 5.380 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.444 6.101 0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.455 4.685 0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.688 4.745 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.488 3.403 1.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.508 4.775 1.057 1.00 0.00 H new ATOM 355 N PHE A 25 -7.422 5.774 0.403 1.00 0.00 N ATOM 356 CA PHE A 25 -7.536 7.196 0.706 1.00 0.00 C ATOM 357 C PHE A 25 -6.196 7.902 0.519 1.00 0.00 C ATOM 358 O PHE A 25 -5.325 7.844 1.387 1.00 0.00 O ATOM 359 CB PHE A 25 -8.035 7.395 2.138 1.00 0.00 C ATOM 360 CG PHE A 25 -8.658 8.742 2.374 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.854 9.083 1.765 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.046 9.667 3.205 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.430 10.321 1.980 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.617 10.906 3.425 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.810 11.234 2.811 1.00 0.00 C ATOM 0 H PHE A 25 -7.333 5.174 1.223 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.256 7.633 0.014 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.765 6.620 2.371 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.200 7.264 2.827 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.343 8.373 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.112 9.417 3.686 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.363 10.574 1.499 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.131 11.617 4.076 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.257 12.202 2.980 1.00 0.00 H new ATOM 375 N LEU A 26 -6.039 8.567 -0.620 1.00 0.00 N ATOM 376 CA LEU A 26 -4.805 9.284 -0.923 1.00 0.00 C ATOM 377 C LEU A 26 -5.015 10.792 -0.829 1.00 0.00 C ATOM 378 O LEU A 26 -5.862 11.355 -1.522 1.00 0.00 O ATOM 379 CB LEU A 26 -4.306 8.913 -2.321 1.00 0.00 C ATOM 380 CG LEU A 26 -3.553 10.008 -3.077 1.00 0.00 C ATOM 381 CD1 LEU A 26 -2.180 10.233 -2.463 1.00 0.00 C ATOM 382 CD2 LEU A 26 -3.427 9.649 -4.550 1.00 0.00 C ATOM 0 H LEU A 26 -6.750 8.625 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.055 8.993 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.653 8.045 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.163 8.608 -2.922 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.121 10.935 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.659 11.016 -3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.292 10.536 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.604 9.309 -2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.888 10.440 -5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.881 8.711 -4.650 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.421 9.539 -4.984 1.00 0.00 H new ATOM 394 N TRP A 27 -4.237 11.440 0.030 1.00 0.00 N ATOM 395 CA TRP A 27 -4.336 12.883 0.213 1.00 0.00 C ATOM 396 C TRP A 27 -2.968 13.490 0.505 1.00 0.00 C ATOM 397 O TRP A 27 -2.005 12.773 0.778 1.00 0.00 O ATOM 398 CB TRP A 27 -5.306 13.209 1.350 1.00 0.00 C ATOM 399 CG TRP A 27 -4.840 12.716 2.687 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.717 11.982 2.944 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.486 12.920 3.948 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.627 11.718 4.290 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.699 12.283 4.928 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.651 13.581 4.346 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.042 12.288 6.277 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -6.991 13.585 5.686 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.189 12.942 6.638 1.00 0.00 C ATOM 0 H TRP A 27 -3.530 10.989 0.611 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.715 13.316 -0.713 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.449 14.289 1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.278 12.769 1.127 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.005 11.657 2.200 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.882 11.187 4.741 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.275 14.080 3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.425 11.793 7.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.890 14.092 6.004 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.482 12.963 7.677 1.00 0.00 H new ATOM 418 N CYS A 28 -2.889 14.816 0.446 1.00 0.00 N ATOM 419 CA CYS A 28 -1.639 15.520 0.704 1.00 0.00 C ATOM 420 C CYS A 28 -1.137 15.237 2.117 1.00 0.00 C ATOM 421 O CYS A 28 -1.792 14.541 2.892 1.00 0.00 O ATOM 422 CB CYS A 28 -1.827 17.025 0.509 1.00 0.00 C ATOM 423 SG CYS A 28 -1.571 17.592 -1.203 1.00 0.00 S ATOM 0 H CYS A 28 -3.677 15.424 0.222 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.895 15.159 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.834 17.298 0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.134 17.554 1.163 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.717 17.658 -1.814 1.00 0.00 H new ATOM 428 N ALA A 29 0.030 15.782 2.445 1.00 0.00 N ATOM 429 CA ALA A 29 0.619 15.591 3.764 1.00 0.00 C ATOM 430 C ALA A 29 0.463 16.843 4.621 1.00 0.00 C ATOM 431 O ALA A 29 0.919 16.884 5.764 1.00 0.00 O ATOM 432 CB ALA A 29 2.087 15.216 3.638 1.00 0.00 C ATOM 0 H ALA A 29 0.586 16.360 1.815 1.00 0.00 H new ATOM 0 HA ALA A 29 0.089 14.776 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.513 15.077 4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.179 14.290 3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.623 16.012 3.122 1.00 0.00 H new ATOM 438 N GLN A 30 -0.183 17.861 4.062 1.00 0.00 N ATOM 439 CA GLN A 30 -0.397 19.114 4.776 1.00 0.00 C ATOM 440 C GLN A 30 -1.852 19.560 4.669 1.00 0.00 C ATOM 441 O GLN A 30 -2.505 19.830 5.678 1.00 0.00 O ATOM 442 CB GLN A 30 0.524 20.204 4.224 1.00 0.00 C ATOM 443 CG GLN A 30 0.789 20.078 2.733 1.00 0.00 C ATOM 444 CD GLN A 30 -0.238 20.811 1.893 1.00 0.00 C ATOM 445 OE1 GLN A 30 -0.808 20.249 0.958 1.00 0.00 O ATOM 446 NE2 GLN A 30 -0.482 22.074 2.224 1.00 0.00 N ATOM 0 H GLN A 30 -0.567 17.843 3.117 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.163 18.948 5.828 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.080 21.179 4.425 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.474 20.170 4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.781 20.470 2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.793 19.024 2.457 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.013 22.501 3.007 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.165 22.617 1.695 1.00 0.00 H new ATOM 455 N CYS A 31 -2.354 19.636 3.441 1.00 0.00 N ATOM 456 CA CYS A 31 -3.731 20.050 3.202 1.00 0.00 C ATOM 457 C CYS A 31 -4.694 18.887 3.421 1.00 0.00 C ATOM 458 O CYS A 31 -5.908 19.078 3.495 1.00 0.00 O ATOM 459 CB CYS A 31 -3.883 20.591 1.779 1.00 0.00 C ATOM 460 SG CYS A 31 -4.385 19.338 0.556 1.00 0.00 S ATOM 0 H CYS A 31 -1.827 19.416 2.596 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.975 20.840 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.620 21.394 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.936 21.030 1.466 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.919 19.926 -0.473 1.00 0.00 H new ATOM 465 N SER A 32 -4.144 17.682 3.525 1.00 0.00 N ATOM 466 CA SER A 32 -4.954 16.487 3.732 1.00 0.00 C ATOM 467 C SER A 32 -6.290 16.603 3.003 1.00 0.00 C ATOM 468 O SER A 32 -7.353 16.457 3.606 1.00 0.00 O ATOM 469 CB SER A 32 -5.193 16.260 5.226 1.00 0.00 C ATOM 470 OG SER A 32 -4.153 15.485 5.797 1.00 0.00 O ATOM 0 H SER A 32 -3.141 17.507 3.469 1.00 0.00 H new ATOM 0 HA SER A 32 -4.411 15.634 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.258 17.221 5.737 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.148 15.756 5.372 1.00 0.00 H new ATOM 0 HG SER A 32 -4.438 14.550 5.859 1.00 0.00 H new ATOM 476 N PHE A 33 -6.226 16.867 1.702 1.00 0.00 N ATOM 477 CA PHE A 33 -7.429 17.004 0.890 1.00 0.00 C ATOM 478 C PHE A 33 -8.431 15.898 1.211 1.00 0.00 C ATOM 479 O PHE A 33 -9.492 16.153 1.779 1.00 0.00 O ATOM 480 CB PHE A 33 -7.073 16.969 -0.597 1.00 0.00 C ATOM 481 CG PHE A 33 -8.202 17.388 -1.494 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.343 16.609 -1.604 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.123 18.560 -2.228 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.384 16.992 -2.429 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.162 18.949 -3.054 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.293 18.163 -3.155 1.00 0.00 C ATOM 0 H PHE A 33 -5.354 16.990 1.188 1.00 0.00 H new ATOM 0 HA PHE A 33 -7.888 17.965 1.124 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.218 17.622 -0.773 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.763 15.959 -0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.420 15.692 -1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.240 19.177 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.268 16.376 -2.506 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.089 19.866 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.105 18.464 -3.801 1.00 0.00 H new ATOM 496 N GLY A 34 -8.085 14.669 0.842 1.00 0.00 N ATOM 497 CA GLY A 34 -8.964 13.543 1.098 1.00 0.00 C ATOM 498 C GLY A 34 -9.701 13.089 -0.146 1.00 0.00 C ATOM 499 O GLY A 34 -10.880 13.396 -0.324 1.00 0.00 O ATOM 0 H GLY A 34 -7.212 14.433 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.380 12.712 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.688 13.818 1.865 1.00 0.00 H new ATOM 503 N PHE A 35 -9.007 12.357 -1.010 1.00 0.00 N ATOM 504 CA PHE A 35 -9.602 11.862 -2.246 1.00 0.00 C ATOM 505 C PHE A 35 -9.071 10.473 -2.588 1.00 0.00 C ATOM 506 O PHE A 35 -8.066 10.028 -2.034 1.00 0.00 O ATOM 507 CB PHE A 35 -9.316 12.828 -3.398 1.00 0.00 C ATOM 508 CG PHE A 35 -7.853 12.989 -3.696 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.067 13.841 -2.936 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.264 12.289 -4.736 1.00 0.00 C ATOM 511 CE1 PHE A 35 -5.720 13.991 -3.207 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.917 12.435 -5.012 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.145 13.287 -4.247 1.00 0.00 C ATOM 0 H PHE A 35 -8.031 12.093 -0.877 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.680 11.793 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.824 12.472 -4.294 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.739 13.803 -3.157 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.512 14.394 -2.122 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.863 11.622 -5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.118 14.657 -2.607 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.469 11.883 -5.825 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.093 13.403 -4.462 1.00 0.00 H new ATOM 523 N ILE A 36 -9.753 9.795 -3.505 1.00 0.00 N ATOM 524 CA ILE A 36 -9.350 8.457 -3.921 1.00 0.00 C ATOM 525 C ILE A 36 -8.634 8.493 -5.267 1.00 0.00 C ATOM 526 O ILE A 36 -8.990 9.274 -6.151 1.00 0.00 O ATOM 527 CB ILE A 36 -10.560 7.510 -4.022 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.321 7.478 -2.695 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.107 6.111 -4.413 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.502 6.942 -1.541 1.00 0.00 C ATOM 0 H ILE A 36 -10.587 10.150 -3.974 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.668 8.081 -3.158 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.231 7.883 -4.796 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.657 8.486 -2.454 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.214 6.864 -2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.974 5.453 -4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.604 6.148 -5.379 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.418 5.728 -3.660 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.105 6.948 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.188 5.922 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.622 7.569 -1.397 1.00 0.00 H new ATOM 542 N TYR A 37 -7.624 7.643 -5.417 1.00 0.00 N ATOM 543 CA TYR A 37 -6.857 7.578 -6.655 1.00 0.00 C ATOM 544 C TYR A 37 -6.938 6.186 -7.273 1.00 0.00 C ATOM 545 O TYR A 37 -6.796 6.024 -8.485 1.00 0.00 O ATOM 546 CB TYR A 37 -5.396 7.949 -6.395 1.00 0.00 C ATOM 547 CG TYR A 37 -4.543 6.778 -5.961 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.834 6.074 -4.799 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.445 6.378 -6.712 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.057 5.005 -4.398 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.663 5.309 -6.319 1.00 0.00 C ATOM 552 CZ TYR A 37 -2.973 4.626 -5.162 1.00 0.00 C ATOM 553 OH TYR A 37 -2.195 3.561 -4.767 1.00 0.00 O ATOM 0 H TYR A 37 -7.318 6.989 -4.696 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.287 8.293 -7.357 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.972 8.380 -7.302 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.357 8.721 -5.627 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.683 6.368 -4.199 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.199 6.912 -7.618 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.297 4.469 -3.492 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.813 5.010 -6.915 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.096 2.934 -5.513 1.00 0.00 H new ATOM 563 N GLU A 38 -7.167 5.183 -6.430 1.00 0.00 N ATOM 564 CA GLU A 38 -7.267 3.804 -6.893 1.00 0.00 C ATOM 565 C GLU A 38 -6.355 3.566 -8.093 1.00 0.00 C ATOM 566 O GLU A 38 -6.757 2.948 -9.079 1.00 0.00 O ATOM 567 CB GLU A 38 -8.714 3.471 -7.264 1.00 0.00 C ATOM 568 CG GLU A 38 -9.265 4.326 -8.393 1.00 0.00 C ATOM 569 CD GLU A 38 -10.001 5.552 -7.890 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.202 5.432 -7.568 1.00 0.00 O ATOM 571 OE2 GLU A 38 -9.377 6.631 -7.818 1.00 0.00 O ATOM 0 H GLU A 38 -7.287 5.300 -5.424 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.948 3.151 -6.081 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.774 2.421 -7.552 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.344 3.597 -6.384 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.446 4.639 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.941 3.726 -9.002 1.00 0.00 H new ATOM 578 N ARG A 39 -5.125 4.060 -8.001 1.00 0.00 N ATOM 579 CA ARG A 39 -4.155 3.903 -9.078 1.00 0.00 C ATOM 580 C ARG A 39 -2.971 3.054 -8.625 1.00 0.00 C ATOM 581 O ARG A 39 -2.721 2.909 -7.429 1.00 0.00 O ATOM 582 CB ARG A 39 -3.663 5.271 -9.554 1.00 0.00 C ATOM 583 CG ARG A 39 -3.322 5.315 -11.034 1.00 0.00 C ATOM 584 CD ARG A 39 -4.550 5.608 -11.881 1.00 0.00 C ATOM 585 NE ARG A 39 -4.468 4.985 -13.199 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.202 5.367 -14.239 1.00 0.00 C ATOM 587 NH1 ARG A 39 -6.066 6.364 -14.114 1.00 0.00 N ATOM 588 NH2 ARG A 39 -5.070 4.751 -15.407 1.00 0.00 N ATOM 0 H ARG A 39 -4.776 4.573 -7.191 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.649 3.394 -9.906 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.430 6.016 -9.344 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.781 5.551 -8.978 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.566 6.080 -11.211 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.889 4.362 -11.337 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.440 5.248 -11.365 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.662 6.686 -11.996 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.812 4.215 -13.329 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.169 6.840 -13.218 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.628 6.655 -14.914 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.405 3.984 -15.507 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.634 5.044 -16.205 1.00 0.00 H new ATOM 602 N GLU A 40 -2.247 2.495 -9.589 1.00 0.00 N ATOM 603 CA GLU A 40 -1.090 1.659 -9.288 1.00 0.00 C ATOM 604 C GLU A 40 0.193 2.485 -9.288 1.00 0.00 C ATOM 605 O GLU A 40 1.014 2.374 -8.378 1.00 0.00 O ATOM 606 CB GLU A 40 -0.977 0.521 -10.304 1.00 0.00 C ATOM 607 CG GLU A 40 -0.866 0.998 -11.743 1.00 0.00 C ATOM 608 CD GLU A 40 -0.882 -0.144 -12.740 1.00 0.00 C ATOM 609 OE1 GLU A 40 -1.953 -0.764 -12.913 1.00 0.00 O ATOM 610 OE2 GLU A 40 0.174 -0.419 -13.345 1.00 0.00 O ATOM 0 H GLU A 40 -2.441 2.605 -10.584 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.229 1.236 -8.293 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.104 -0.085 -10.063 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.849 -0.126 -10.211 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.690 1.677 -11.961 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.056 1.567 -11.863 1.00 0.00 H new ATOM 617 N GLN A 41 0.357 3.312 -10.315 1.00 0.00 N ATOM 618 CA GLN A 41 1.540 4.156 -10.434 1.00 0.00 C ATOM 619 C GLN A 41 1.774 4.949 -9.153 1.00 0.00 C ATOM 620 O GLN A 41 0.836 5.240 -8.409 1.00 0.00 O ATOM 621 CB GLN A 41 1.394 5.111 -11.620 1.00 0.00 C ATOM 622 CG GLN A 41 0.281 6.132 -11.445 1.00 0.00 C ATOM 623 CD GLN A 41 0.233 7.143 -12.574 1.00 0.00 C ATOM 624 OE1 GLN A 41 0.727 6.887 -13.673 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.364 8.299 -12.309 1.00 0.00 N ATOM 0 H GLN A 41 -0.314 3.416 -11.076 1.00 0.00 H new ATOM 0 HA GLN A 41 2.401 3.509 -10.601 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.337 5.636 -11.771 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.204 4.530 -12.523 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.676 5.614 -11.386 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.419 6.656 -10.499 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.760 8.468 -11.384 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.427 9.018 -13.030 1.00 0.00 H new ATOM 634 N LEU A 42 3.031 5.296 -8.899 1.00 0.00 N ATOM 635 CA LEU A 42 3.390 6.056 -7.707 1.00 0.00 C ATOM 636 C LEU A 42 3.410 7.552 -8.000 1.00 0.00 C ATOM 637 O LEU A 42 4.113 8.315 -7.337 1.00 0.00 O ATOM 638 CB LEU A 42 4.756 5.608 -7.184 1.00 0.00 C ATOM 639 CG LEU A 42 4.763 4.356 -6.307 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.098 3.636 -6.414 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.464 4.718 -4.859 1.00 0.00 C ATOM 0 H LEU A 42 3.819 5.063 -9.503 1.00 0.00 H new ATOM 0 HA LEU A 42 2.636 5.865 -6.944 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.410 5.432 -8.038 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.191 6.429 -6.614 1.00 0.00 H new ATOM 0 HG LEU A 42 3.982 3.683 -6.661 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.084 2.747 -5.783 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.271 3.343 -7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.897 4.301 -6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.473 3.815 -4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.222 5.411 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.483 5.188 -4.797 1.00 0.00 H new ATOM 653 N GLU A 43 2.632 7.966 -8.996 1.00 0.00 N ATOM 654 CA GLU A 43 2.560 9.372 -9.375 1.00 0.00 C ATOM 655 C GLU A 43 1.148 9.917 -9.178 1.00 0.00 C ATOM 656 O GLU A 43 0.236 9.597 -9.940 1.00 0.00 O ATOM 657 CB GLU A 43 2.990 9.552 -10.832 1.00 0.00 C ATOM 658 CG GLU A 43 3.527 10.940 -11.141 1.00 0.00 C ATOM 659 CD GLU A 43 3.451 11.280 -12.616 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.119 10.594 -13.418 1.00 0.00 O ATOM 661 OE2 GLU A 43 2.724 12.232 -12.970 1.00 0.00 O ATOM 0 H GLU A 43 2.043 7.348 -9.554 1.00 0.00 H new ATOM 0 HA GLU A 43 3.239 9.931 -8.731 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.756 8.814 -11.070 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.138 9.348 -11.481 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.962 11.679 -10.572 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.563 11.007 -10.810 1.00 0.00 H new ATOM 668 N ALA A 44 0.977 10.741 -8.150 1.00 0.00 N ATOM 669 CA ALA A 44 -0.322 11.331 -7.853 1.00 0.00 C ATOM 670 C ALA A 44 -0.220 12.848 -7.728 1.00 0.00 C ATOM 671 O ALA A 44 0.796 13.378 -7.276 1.00 0.00 O ATOM 672 CB ALA A 44 -0.896 10.732 -6.577 1.00 0.00 C ATOM 0 H ALA A 44 1.722 11.015 -7.509 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.994 11.105 -8.681 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.866 11.182 -6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.015 9.656 -6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.218 10.928 -5.746 1.00 0.00 H new ATOM 678 N THR A 45 -1.279 13.543 -8.132 1.00 0.00 N ATOM 679 CA THR A 45 -1.308 14.999 -8.067 1.00 0.00 C ATOM 680 C THR A 45 -2.541 15.492 -7.318 1.00 0.00 C ATOM 681 O THR A 45 -3.615 14.898 -7.412 1.00 0.00 O ATOM 682 CB THR A 45 -1.292 15.624 -9.475 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.083 15.269 -10.155 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.410 17.139 -9.395 1.00 0.00 C ATOM 0 H THR A 45 -2.128 13.121 -8.508 1.00 0.00 H new ATOM 0 HA THR A 45 -0.412 15.309 -7.529 1.00 0.00 H new ATOM 0 HB THR A 45 -2.147 15.238 -10.030 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.081 15.669 -11.050 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.397 17.559 -10.401 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.345 17.406 -8.903 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.573 17.539 -8.824 1.00 0.00 H new ATOM 692 N CYS A 46 -2.379 16.581 -6.575 1.00 0.00 N ATOM 693 CA CYS A 46 -3.479 17.155 -5.809 1.00 0.00 C ATOM 694 C CYS A 46 -4.395 17.980 -6.708 1.00 0.00 C ATOM 695 O CYS A 46 -3.945 18.772 -7.536 1.00 0.00 O ATOM 696 CB CYS A 46 -2.938 18.028 -4.675 1.00 0.00 C ATOM 697 SG CYS A 46 -4.027 18.111 -3.217 1.00 0.00 S ATOM 0 H CYS A 46 -1.496 17.084 -6.487 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.058 16.336 -5.383 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.965 17.644 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.777 19.038 -5.053 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.753 19.181 -2.531 1.00 0.00 H new ATOM 702 N PRO A 47 -5.713 17.791 -6.542 1.00 0.00 N ATOM 703 CA PRO A 47 -6.720 18.510 -7.329 1.00 0.00 C ATOM 704 C PRO A 47 -6.788 19.990 -6.971 1.00 0.00 C ATOM 705 O PRO A 47 -7.579 20.740 -7.542 1.00 0.00 O ATOM 706 CB PRO A 47 -8.029 17.809 -6.954 1.00 0.00 C ATOM 707 CG PRO A 47 -7.778 17.235 -5.602 1.00 0.00 C ATOM 708 CD PRO A 47 -6.321 16.863 -5.574 1.00 0.00 C ATOM 0 HA PRO A 47 -6.497 18.486 -8.396 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.863 18.511 -6.938 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.281 17.030 -7.674 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.011 17.959 -4.821 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.407 16.362 -5.426 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.894 16.985 -4.578 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.166 15.823 -5.862 1.00 0.00 H new ATOM 716 N GLN A 48 -5.953 20.404 -6.023 1.00 0.00 N ATOM 717 CA GLN A 48 -5.919 21.796 -5.590 1.00 0.00 C ATOM 718 C GLN A 48 -4.488 22.322 -5.560 1.00 0.00 C ATOM 719 O GLN A 48 -4.220 23.447 -5.982 1.00 0.00 O ATOM 720 CB GLN A 48 -6.556 21.937 -4.207 1.00 0.00 C ATOM 721 CG GLN A 48 -5.796 21.209 -3.110 1.00 0.00 C ATOM 722 CD GLN A 48 -6.395 21.436 -1.736 1.00 0.00 C ATOM 723 OE1 GLN A 48 -5.537 21.597 -0.735 1.00 0.00 O flip ATOM 724 NE2 GLN A 48 -7.616 21.466 -1.575 1.00 0.00 N flip ATOM 0 H GLN A 48 -5.292 19.796 -5.541 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.489 22.387 -6.307 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.621 22.995 -3.952 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.576 21.555 -4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.788 20.141 -3.327 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.758 21.542 -3.109 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.239 21.338 -2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.004 21.619 -0.644 1.00 0.00 H new ATOM 733 N CYS A 49 -3.572 21.501 -5.057 1.00 0.00 N ATOM 734 CA CYS A 49 -2.167 21.883 -4.970 1.00 0.00 C ATOM 735 C CYS A 49 -1.435 21.562 -6.270 1.00 0.00 C ATOM 736 O CYS A 49 -0.345 22.075 -6.524 1.00 0.00 O ATOM 737 CB CYS A 49 -1.493 21.164 -3.801 1.00 0.00 C ATOM 738 SG CYS A 49 -2.342 21.383 -2.204 1.00 0.00 S ATOM 0 H CYS A 49 -3.777 20.567 -4.703 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.118 22.959 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.436 20.099 -4.027 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.469 21.525 -3.708 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.319 20.264 -1.543 1.00 0.00 H new ATOM 743 N HIS A 50 -2.042 20.709 -7.090 1.00 0.00 N ATOM 744 CA HIS A 50 -1.448 20.319 -8.364 1.00 0.00 C ATOM 745 C HIS A 50 0.019 19.941 -8.186 1.00 0.00 C ATOM 746 O HIS A 50 0.846 20.200 -9.060 1.00 0.00 O ATOM 747 CB HIS A 50 -1.575 21.456 -9.378 1.00 0.00 C ATOM 748 CG HIS A 50 -1.716 20.984 -10.792 1.00 0.00 C ATOM 749 ND1 HIS A 50 -1.067 21.580 -11.853 1.00 0.00 N ATOM 750 CD2 HIS A 50 -2.436 19.966 -11.318 1.00 0.00 C ATOM 751 CE1 HIS A 50 -1.383 20.950 -12.970 1.00 0.00 C ATOM 752 NE2 HIS A 50 -2.212 19.966 -12.673 1.00 0.00 N ATOM 0 H HIS A 50 -2.944 20.275 -6.895 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.986 19.448 -8.737 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.440 22.067 -9.120 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.697 22.098 -9.304 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.069 19.281 -10.774 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.024 21.198 -13.958 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -2.620 19.312 -13.341 1.00 0.00 H new ATOM 760 N GLN A 51 0.334 19.327 -7.050 1.00 0.00 N ATOM 761 CA GLN A 51 1.701 18.915 -6.759 1.00 0.00 C ATOM 762 C GLN A 51 1.839 17.397 -6.827 1.00 0.00 C ATOM 763 O GLN A 51 0.987 16.662 -6.325 1.00 0.00 O ATOM 764 CB GLN A 51 2.124 19.415 -5.376 1.00 0.00 C ATOM 765 CG GLN A 51 3.598 19.199 -5.075 1.00 0.00 C ATOM 766 CD GLN A 51 4.162 20.249 -4.138 1.00 0.00 C ATOM 767 OE1 GLN A 51 3.484 21.215 -3.789 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.411 20.065 -3.726 1.00 0.00 N ATOM 0 H GLN A 51 -0.339 19.104 -6.317 1.00 0.00 H new ATOM 0 HA GLN A 51 2.354 19.355 -7.513 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.898 20.479 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.529 18.907 -4.617 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.734 18.212 -4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.161 19.210 -6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.937 19.250 -4.040 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.844 20.739 -3.095 1.00 0.00 H new ATOM 777 N THR A 52 2.917 16.933 -7.451 1.00 0.00 N ATOM 778 CA THR A 52 3.165 15.503 -7.587 1.00 0.00 C ATOM 779 C THR A 52 3.821 14.938 -6.332 1.00 0.00 C ATOM 780 O THR A 52 5.000 15.182 -6.072 1.00 0.00 O ATOM 781 CB THR A 52 4.062 15.201 -8.802 1.00 0.00 C ATOM 782 OG1 THR A 52 3.526 15.827 -9.974 1.00 0.00 O ATOM 783 CG2 THR A 52 4.178 13.702 -9.030 1.00 0.00 C ATOM 0 H THR A 52 3.632 17.527 -7.870 1.00 0.00 H new ATOM 0 HA THR A 52 2.196 15.026 -7.734 1.00 0.00 H new ATOM 0 HB THR A 52 5.056 15.599 -8.600 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.103 15.632 -10.742 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.816 13.514 -9.893 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.613 13.232 -8.148 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.188 13.284 -9.213 1.00 0.00 H new ATOM 791 N PHE A 53 3.052 14.181 -5.558 1.00 0.00 N ATOM 792 CA PHE A 53 3.559 13.580 -4.329 1.00 0.00 C ATOM 793 C PHE A 53 3.280 12.080 -4.301 1.00 0.00 C ATOM 794 O PHE A 53 2.320 11.604 -4.908 1.00 0.00 O ATOM 795 CB PHE A 53 2.925 14.251 -3.109 1.00 0.00 C ATOM 796 CG PHE A 53 1.494 13.853 -2.882 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.474 14.441 -3.612 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.170 12.892 -1.939 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.843 14.077 -3.405 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.145 12.523 -1.727 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.153 13.117 -2.462 1.00 0.00 C ATOM 0 H PHE A 53 2.075 13.968 -5.759 1.00 0.00 H new ATOM 0 HA PHE A 53 4.638 13.731 -4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.508 14.001 -2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.978 15.333 -3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.711 15.192 -4.351 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.955 12.425 -1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.629 14.543 -3.980 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.384 11.772 -0.989 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.182 12.831 -2.299 1.00 0.00 H new ATOM 811 N CYS A 54 4.126 11.340 -3.593 1.00 0.00 N ATOM 812 CA CYS A 54 3.974 9.894 -3.486 1.00 0.00 C ATOM 813 C CYS A 54 2.686 9.537 -2.749 1.00 0.00 C ATOM 814 O CYS A 54 2.198 10.306 -1.921 1.00 0.00 O ATOM 815 CB CYS A 54 5.176 9.286 -2.760 1.00 0.00 C ATOM 816 SG CYS A 54 5.267 7.470 -2.867 1.00 0.00 S ATOM 0 H CYS A 54 4.925 11.718 -3.084 1.00 0.00 H new ATOM 0 HA CYS A 54 3.922 9.483 -4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.090 9.710 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.138 9.576 -1.710 1.00 0.00 H new ATOM 0 HG CYS A 54 6.408 7.064 -2.394 1.00 0.00 H new ATOM 821 N VAL A 55 2.141 8.364 -3.056 1.00 0.00 N ATOM 822 CA VAL A 55 0.912 7.903 -2.423 1.00 0.00 C ATOM 823 C VAL A 55 1.212 7.042 -1.201 1.00 0.00 C ATOM 824 O VAL A 55 0.333 6.784 -0.379 1.00 0.00 O ATOM 825 CB VAL A 55 0.043 7.095 -3.406 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.325 7.942 -4.614 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.764 5.826 -3.834 1.00 0.00 C ATOM 0 H VAL A 55 2.532 7.716 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 55 0.364 8.792 -2.111 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.879 6.809 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.939 7.355 -5.297 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.884 8.819 -4.287 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.583 8.261 -5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.136 5.267 -4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.702 6.088 -4.323 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.971 5.212 -2.958 1.00 0.00 H new ATOM 837 N ARG A 56 2.460 6.600 -1.088 1.00 0.00 N ATOM 838 CA ARG A 56 2.877 5.767 0.033 1.00 0.00 C ATOM 839 C ARG A 56 3.444 6.621 1.164 1.00 0.00 C ATOM 840 O ARG A 56 2.808 6.794 2.204 1.00 0.00 O ATOM 841 CB ARG A 56 3.922 4.746 -0.422 1.00 0.00 C ATOM 842 CG ARG A 56 3.342 3.605 -1.241 1.00 0.00 C ATOM 843 CD ARG A 56 4.428 2.649 -1.712 1.00 0.00 C ATOM 844 NE ARG A 56 3.871 1.465 -2.360 1.00 0.00 N ATOM 845 CZ ARG A 56 4.507 0.301 -2.437 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.715 0.167 -1.908 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.934 -0.731 -3.043 1.00 0.00 N ATOM 0 H ARG A 56 3.200 6.805 -1.759 1.00 0.00 H new ATOM 0 HA ARG A 56 2.000 5.237 0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.683 5.256 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.422 4.335 0.455 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.611 3.061 -0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.811 4.008 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.089 3.166 -2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.037 2.344 -0.861 1.00 0.00 H new ATOM 0 HE ARG A 56 2.943 1.535 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.158 0.958 -1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.202 -0.727 -1.968 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.004 -0.631 -3.450 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.423 -1.624 -3.101 1.00 0.00 H new ATOM 861 N CYS A 57 4.643 7.152 0.953 1.00 0.00 N ATOM 862 CA CYS A 57 5.297 7.987 1.953 1.00 0.00 C ATOM 863 C CYS A 57 4.596 9.337 2.077 1.00 0.00 C ATOM 864 O CYS A 57 4.712 10.018 3.096 1.00 0.00 O ATOM 865 CB CYS A 57 6.769 8.195 1.592 1.00 0.00 C ATOM 866 SG CYS A 57 7.042 8.754 -0.120 1.00 0.00 S ATOM 0 H CYS A 57 5.182 7.019 0.097 1.00 0.00 H new ATOM 0 HA CYS A 57 5.235 7.476 2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.200 8.927 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.306 7.259 1.748 1.00 0.00 H new ATOM 0 HG CYS A 57 6.219 8.136 -0.915 1.00 0.00 H new ATOM 871 N LYS A 58 3.870 9.718 1.031 1.00 0.00 N ATOM 872 CA LYS A 58 3.149 10.985 1.021 1.00 0.00 C ATOM 873 C LYS A 58 4.117 12.163 1.069 1.00 0.00 C ATOM 874 O LYS A 58 3.897 13.130 1.798 1.00 0.00 O ATOM 875 CB LYS A 58 2.184 11.056 2.206 1.00 0.00 C ATOM 876 CG LYS A 58 1.205 9.896 2.264 1.00 0.00 C ATOM 877 CD LYS A 58 0.124 10.025 1.204 1.00 0.00 C ATOM 878 CE LYS A 58 -1.168 9.351 1.641 1.00 0.00 C ATOM 879 NZ LYS A 58 -0.969 7.903 1.925 1.00 0.00 N ATOM 0 H LYS A 58 3.766 9.167 0.179 1.00 0.00 H new ATOM 0 HA LYS A 58 2.580 11.043 0.093 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.760 11.081 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.625 11.990 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.742 8.958 2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.745 9.856 3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.065 11.079 1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.471 9.579 0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.553 9.846 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.921 9.468 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.892 7.451 2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.500 7.451 1.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.376 7.794 2.773 1.00 0.00 H new ATOM 893 N ARG A 59 5.189 12.074 0.288 1.00 0.00 N ATOM 894 CA ARG A 59 6.190 13.133 0.242 1.00 0.00 C ATOM 895 C ARG A 59 6.338 13.680 -1.174 1.00 0.00 C ATOM 896 O ARG A 59 5.655 13.234 -2.096 1.00 0.00 O ATOM 897 CB ARG A 59 7.539 12.610 0.742 1.00 0.00 C ATOM 898 CG ARG A 59 8.414 12.033 -0.359 1.00 0.00 C ATOM 899 CD ARG A 59 9.825 11.760 0.137 1.00 0.00 C ATOM 900 NE ARG A 59 9.830 11.031 1.402 1.00 0.00 N ATOM 901 CZ ARG A 59 10.831 11.077 2.274 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.903 11.815 2.019 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.762 10.384 3.404 1.00 0.00 N ATOM 0 H ARG A 59 5.386 11.280 -0.321 1.00 0.00 H new ATOM 0 HA ARG A 59 5.857 13.942 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.075 13.423 1.232 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.365 11.842 1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.972 11.108 -0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.450 12.728 -1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.368 11.186 -0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.355 12.705 0.261 1.00 0.00 H new ATOM 0 HE ARG A 59 9.020 10.454 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.960 12.349 1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.670 11.849 2.690 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.939 9.815 3.604 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.532 10.420 4.072 1.00 0.00 H new ATOM 917 N GLN A 60 7.234 14.648 -1.339 1.00 0.00 N ATOM 918 CA GLN A 60 7.470 15.257 -2.642 1.00 0.00 C ATOM 919 C GLN A 60 8.059 14.243 -3.618 1.00 0.00 C ATOM 920 O GLN A 60 9.177 13.763 -3.428 1.00 0.00 O ATOM 921 CB GLN A 60 8.408 16.457 -2.506 1.00 0.00 C ATOM 922 CG GLN A 60 8.301 17.446 -3.655 1.00 0.00 C ATOM 923 CD GLN A 60 9.507 18.360 -3.753 1.00 0.00 C ATOM 924 OE1 GLN A 60 9.570 19.397 -3.092 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.473 17.979 -4.581 1.00 0.00 N ATOM 0 H GLN A 60 7.808 15.027 -0.586 1.00 0.00 H new ATOM 0 HA GLN A 60 6.512 15.598 -3.035 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.190 16.974 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.435 16.099 -2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.188 16.899 -4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.402 18.049 -3.528 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.379 17.112 -5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.309 18.554 -4.688 1.00 0.00 H new ATOM 934 N TRP A 61 7.301 13.923 -4.660 1.00 0.00 N ATOM 935 CA TRP A 61 7.749 12.965 -5.665 1.00 0.00 C ATOM 936 C TRP A 61 9.032 13.441 -6.336 1.00 0.00 C ATOM 937 O TRP A 61 9.250 14.641 -6.497 1.00 0.00 O ATOM 938 CB TRP A 61 6.659 12.750 -6.716 1.00 0.00 C ATOM 939 CG TRP A 61 6.958 11.626 -7.661 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.281 11.731 -8.983 1.00 0.00 C ATOM 941 CD2 TRP A 61 6.959 10.227 -7.355 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.484 10.482 -9.519 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.293 9.542 -8.540 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.713 9.486 -6.196 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.385 8.154 -8.597 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.805 8.109 -6.254 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.139 7.454 -7.447 1.00 0.00 C ATOM 0 H TRP A 61 6.374 14.312 -4.832 1.00 0.00 H new ATOM 0 HA TRP A 61 7.952 12.019 -5.164 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.713 12.550 -6.212 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.528 13.670 -7.286 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.365 12.660 -9.528 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.736 10.286 -10.488 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.456 9.981 -5.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.641 7.648 -9.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.616 7.527 -5.364 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.204 6.376 -7.459 1.00 0.00 H new ATOM 958 N GLU A 62 9.879 12.493 -6.725 1.00 0.00 N ATOM 959 CA GLU A 62 11.141 12.817 -7.379 1.00 0.00 C ATOM 960 C GLU A 62 11.430 11.845 -8.519 1.00 0.00 C ATOM 961 O GLU A 62 11.011 10.688 -8.482 1.00 0.00 O ATOM 962 CB GLU A 62 12.288 12.788 -6.366 1.00 0.00 C ATOM 963 CG GLU A 62 13.531 13.525 -6.833 1.00 0.00 C ATOM 964 CD GLU A 62 13.430 15.025 -6.635 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.521 15.479 -5.475 1.00 0.00 O ATOM 966 OE2 GLU A 62 13.258 15.746 -7.640 1.00 0.00 O ATOM 0 H GLU A 62 9.714 11.494 -6.598 1.00 0.00 H new ATOM 0 HA GLU A 62 11.057 13.821 -7.794 1.00 0.00 H new ATOM 0 HB2 GLU A 62 11.945 13.228 -5.429 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.549 11.751 -6.155 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.398 13.148 -6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.700 13.312 -7.889 1.00 0.00 H new ATOM 973 N GLU A 63 12.148 12.323 -9.530 1.00 0.00 N ATOM 974 CA GLU A 63 12.492 11.496 -10.681 1.00 0.00 C ATOM 975 C GLU A 63 13.332 10.295 -10.256 1.00 0.00 C ATOM 976 O GLU A 63 13.415 9.299 -10.974 1.00 0.00 O ATOM 977 CB GLU A 63 13.251 12.321 -11.721 1.00 0.00 C ATOM 978 CG GLU A 63 12.365 13.272 -12.508 1.00 0.00 C ATOM 979 CD GLU A 63 13.142 14.423 -13.118 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.999 14.999 -12.415 1.00 0.00 O ATOM 981 OE2 GLU A 63 12.894 14.747 -14.298 1.00 0.00 O ATOM 0 H GLU A 63 12.503 13.278 -9.576 1.00 0.00 H new ATOM 0 HA GLU A 63 11.565 11.131 -11.124 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.030 12.895 -11.219 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.750 11.645 -12.415 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.859 12.720 -13.300 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.591 13.669 -11.851 1.00 0.00 H new ATOM 988 N GLN A 64 13.953 10.398 -9.086 1.00 0.00 N ATOM 989 CA GLN A 64 14.787 9.321 -8.566 1.00 0.00 C ATOM 990 C GLN A 64 13.973 8.378 -7.687 1.00 0.00 C ATOM 991 O GLN A 64 14.339 7.217 -7.499 1.00 0.00 O ATOM 992 CB GLN A 64 15.960 9.896 -7.770 1.00 0.00 C ATOM 993 CG GLN A 64 16.463 11.228 -8.302 1.00 0.00 C ATOM 994 CD GLN A 64 17.590 11.069 -9.303 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.563 11.823 -9.285 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.465 10.083 -10.184 1.00 0.00 N ATOM 0 H GLN A 64 13.895 11.216 -8.480 1.00 0.00 H new ATOM 0 HA GLN A 64 15.175 8.754 -9.412 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.656 10.021 -6.731 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.780 9.178 -7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 64 15.637 11.762 -8.772 1.00 0.00 H new ATOM 0 HG3 GLN A 64 16.806 11.841 -7.469 1.00 0.00 H new ATOM 0 HE21 GLN A 64 16.641 9.482 -10.163 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.193 9.927 -10.882 1.00 0.00 H new ATOM 1005 N HIS A 65 12.868 8.884 -7.149 1.00 0.00 N ATOM 1006 CA HIS A 65 12.001 8.085 -6.289 1.00 0.00 C ATOM 1007 C HIS A 65 11.146 7.130 -7.116 1.00 0.00 C ATOM 1008 O HIS A 65 10.748 6.067 -6.639 1.00 0.00 O ATOM 1009 CB HIS A 65 11.104 8.994 -5.449 1.00 0.00 C ATOM 1010 CG HIS A 65 10.376 8.273 -4.357 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.343 6.899 -4.254 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.652 8.744 -3.315 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.629 6.555 -3.197 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.198 7.657 -2.609 1.00 0.00 N ATOM 0 H HIS A 65 12.552 9.843 -7.293 1.00 0.00 H new ATOM 0 HA HIS A 65 12.633 7.496 -5.624 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.712 9.784 -5.009 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.377 9.477 -6.102 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.799 6.249 -4.894 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.466 9.782 -3.082 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.431 5.545 -2.869 1.00 0.00 H new ATOM 0 HE2 HIS A 65 8.622 7.694 -1.768 1.00 0.00 H new ATOM 1022 N ARG A 66 10.867 7.516 -8.356 1.00 0.00 N ATOM 1023 CA ARG A 66 10.057 6.695 -9.248 1.00 0.00 C ATOM 1024 C ARG A 66 10.746 5.364 -9.537 1.00 0.00 C ATOM 1025 O ARG A 66 10.089 4.346 -9.749 1.00 0.00 O ATOM 1026 CB ARG A 66 9.790 7.438 -10.558 1.00 0.00 C ATOM 1027 CG ARG A 66 10.931 7.342 -11.557 1.00 0.00 C ATOM 1028 CD ARG A 66 10.423 7.383 -12.990 1.00 0.00 C ATOM 1029 NE ARG A 66 11.473 7.761 -13.932 1.00 0.00 N ATOM 1030 CZ ARG A 66 11.311 7.763 -15.251 1.00 0.00 C ATOM 1031 NH1 ARG A 66 10.147 7.409 -15.780 1.00 0.00 N ATOM 1032 NH2 ARG A 66 12.313 8.120 -16.043 1.00 0.00 N ATOM 0 H ARG A 66 11.190 8.392 -8.766 1.00 0.00 H new ATOM 0 HA ARG A 66 9.107 6.493 -8.753 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.884 7.038 -11.014 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.599 8.488 -10.338 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.629 8.163 -11.394 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.483 6.417 -11.392 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.027 6.405 -13.262 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.599 8.092 -13.062 1.00 0.00 H new ATOM 0 HE ARG A 66 12.380 8.039 -13.557 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.374 7.134 -15.174 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.025 7.411 -16.793 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.209 8.393 -15.640 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.187 8.121 -17.055 1.00 0.00 H new ATOM 1046 N GLY A 67 12.076 5.381 -9.544 1.00 0.00 N ATOM 1047 CA GLY A 67 12.832 4.171 -9.809 1.00 0.00 C ATOM 1048 C GLY A 67 13.187 3.421 -8.541 1.00 0.00 C ATOM 1049 O GLY A 67 13.812 2.361 -8.593 1.00 0.00 O ATOM 0 H GLY A 67 12.643 6.211 -9.371 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.252 3.520 -10.463 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.746 4.427 -10.344 1.00 0.00 H new ATOM 1053 N ARG A 68 12.790 3.971 -7.398 1.00 0.00 N ATOM 1054 CA ARG A 68 13.073 3.348 -6.111 1.00 0.00 C ATOM 1055 C ARG A 68 11.833 3.349 -5.222 1.00 0.00 C ATOM 1056 O ARG A 68 10.767 3.814 -5.626 1.00 0.00 O ATOM 1057 CB ARG A 68 14.218 4.079 -5.407 1.00 0.00 C ATOM 1058 CG ARG A 68 15.478 4.190 -6.250 1.00 0.00 C ATOM 1059 CD ARG A 68 16.384 5.305 -5.752 1.00 0.00 C ATOM 1060 NE ARG A 68 17.727 5.213 -6.318 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.052 5.674 -7.521 1.00 0.00 C ATOM 1062 NH1 ARG A 68 17.134 6.257 -8.280 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.296 5.553 -7.966 1.00 0.00 N ATOM 0 H ARG A 68 12.271 4.847 -7.337 1.00 0.00 H new ATOM 0 HA ARG A 68 13.368 2.315 -6.293 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.885 5.080 -5.133 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.456 3.557 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.018 3.243 -6.226 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.207 4.377 -7.289 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.947 6.270 -6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.445 5.264 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 68 18.456 4.770 -5.759 1.00 0.00 H new ATOM 0 HH11 ARG A 68 16.177 6.352 -7.940 1.00 0.00 H new ATOM 0 HH12 ARG A 68 17.385 6.610 -9.203 1.00 0.00 H new ATOM 0 HH21 ARG A 68 20.004 5.106 -7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 68 19.544 5.907 -8.890 1.00 0.00 H new ATOM 1077 N SER A 69 11.979 2.823 -4.010 1.00 0.00 N ATOM 1078 CA SER A 69 10.870 2.759 -3.066 1.00 0.00 C ATOM 1079 C SER A 69 11.026 3.811 -1.972 1.00 0.00 C ATOM 1080 O SER A 69 12.076 4.442 -1.846 1.00 0.00 O ATOM 1081 CB SER A 69 10.786 1.365 -2.440 1.00 0.00 C ATOM 1082 OG SER A 69 10.506 0.382 -3.420 1.00 0.00 O ATOM 0 H SER A 69 12.855 2.435 -3.659 1.00 0.00 H new ATOM 0 HA SER A 69 9.948 2.961 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.727 1.129 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.009 1.352 -1.676 1.00 0.00 H new ATOM 0 HG SER A 69 10.459 -0.500 -2.995 1.00 0.00 H new ATOM 1088 N CYS A 70 9.973 3.996 -1.184 1.00 0.00 N ATOM 1089 CA CYS A 70 9.990 4.972 -0.101 1.00 0.00 C ATOM 1090 C CYS A 70 11.198 4.757 0.807 1.00 0.00 C ATOM 1091 O CYS A 70 11.758 5.710 1.347 1.00 0.00 O ATOM 1092 CB CYS A 70 8.701 4.879 0.718 1.00 0.00 C ATOM 1093 SG CYS A 70 7.182 5.123 -0.257 1.00 0.00 S ATOM 0 H CYS A 70 9.096 3.483 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 70 10.062 5.966 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.658 3.902 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.734 5.624 1.513 1.00 0.00 H new ATOM 0 HG CYS A 70 6.957 6.396 -0.398 1.00 0.00 H new ATOM 1098 N GLU A 71 11.593 3.498 0.968 1.00 0.00 N ATOM 1099 CA GLU A 71 12.734 3.158 1.810 1.00 0.00 C ATOM 1100 C GLU A 71 14.047 3.446 1.088 1.00 0.00 C ATOM 1101 O GLU A 71 14.813 4.319 1.496 1.00 0.00 O ATOM 1102 CB GLU A 71 12.675 1.684 2.216 1.00 0.00 C ATOM 1103 CG GLU A 71 13.808 1.260 3.136 1.00 0.00 C ATOM 1104 CD GLU A 71 13.475 0.017 3.937 1.00 0.00 C ATOM 1105 OE1 GLU A 71 12.776 -0.867 3.399 1.00 0.00 O ATOM 1106 OE2 GLU A 71 13.914 -0.073 5.103 1.00 0.00 O ATOM 0 H GLU A 71 11.140 2.697 0.527 1.00 0.00 H new ATOM 0 HA GLU A 71 12.689 3.776 2.707 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.724 1.490 2.712 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.698 1.067 1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.703 1.076 2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.041 2.077 3.819 1.00 0.00 H new ATOM 1113 N ASP A 72 14.301 2.704 0.016 1.00 0.00 N ATOM 1114 CA ASP A 72 15.521 2.879 -0.764 1.00 0.00 C ATOM 1115 C ASP A 72 15.720 4.344 -1.140 1.00 0.00 C ATOM 1116 O ASP A 72 16.849 4.828 -1.219 1.00 0.00 O ATOM 1117 CB ASP A 72 15.473 2.017 -2.026 1.00 0.00 C ATOM 1118 CG ASP A 72 15.992 0.612 -1.788 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.384 -0.116 -0.976 1.00 0.00 O ATOM 1120 OD2 ASP A 72 17.006 0.241 -2.414 1.00 0.00 O ATOM 0 H ASP A 72 13.678 1.975 -0.333 1.00 0.00 H new ATOM 0 HA ASP A 72 16.364 2.563 -0.150 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.446 1.965 -2.388 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.064 2.492 -2.809 1.00 0.00 H new ATOM 1125 N PHE A 73 14.615 5.045 -1.373 1.00 0.00 N ATOM 1126 CA PHE A 73 14.668 6.454 -1.744 1.00 0.00 C ATOM 1127 C PHE A 73 15.343 7.279 -0.652 1.00 0.00 C ATOM 1128 O PHE A 73 16.225 8.091 -0.930 1.00 0.00 O ATOM 1129 CB PHE A 73 13.258 6.988 -2.004 1.00 0.00 C ATOM 1130 CG PHE A 73 13.238 8.386 -2.552 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.911 8.695 -3.723 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.546 9.392 -1.897 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.895 9.981 -4.229 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.526 10.680 -2.399 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.201 10.974 -3.567 1.00 0.00 C ATOM 0 H PHE A 73 13.672 4.660 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 73 15.257 6.542 -2.657 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.750 6.325 -2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.691 6.963 -1.073 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.454 7.922 -4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.016 9.167 -0.983 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.425 10.209 -5.142 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.983 11.455 -1.878 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.186 11.979 -3.962 1.00 0.00 H new ATOM 1145 N GLN A 74 14.921 7.064 0.590 1.00 0.00 N ATOM 1146 CA GLN A 74 15.484 7.788 1.724 1.00 0.00 C ATOM 1147 C GLN A 74 17.008 7.751 1.691 1.00 0.00 C ATOM 1148 O GLN A 74 17.665 8.789 1.749 1.00 0.00 O ATOM 1149 CB GLN A 74 14.975 7.194 3.038 1.00 0.00 C ATOM 1150 CG GLN A 74 15.626 7.799 4.271 1.00 0.00 C ATOM 1151 CD GLN A 74 15.644 6.845 5.449 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.596 6.399 5.918 1.00 0.00 O ATOM 1153 NE2 GLN A 74 16.838 6.526 5.935 1.00 0.00 N ATOM 0 H GLN A 74 14.192 6.395 0.837 1.00 0.00 H new ATOM 0 HA GLN A 74 15.163 8.827 1.655 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.896 7.339 3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.153 6.119 3.034 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.648 8.093 4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.091 8.706 4.551 1.00 0.00 H new ATOM 0 HE21 GLN A 74 17.681 6.919 5.516 1.00 0.00 H new ATOM 0 HE22 GLN A 74 16.912 5.888 6.728 1.00 0.00 H new ATOM 1162 N ASN A 75 17.564 6.547 1.599 1.00 0.00 N ATOM 1163 CA ASN A 75 19.011 6.374 1.560 1.00 0.00 C ATOM 1164 C ASN A 75 19.620 7.144 0.392 1.00 0.00 C ATOM 1165 O ASN A 75 20.771 7.576 0.452 1.00 0.00 O ATOM 1166 CB ASN A 75 19.366 4.890 1.448 1.00 0.00 C ATOM 1167 CG ASN A 75 18.842 4.080 2.618 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.510 3.945 3.642 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.639 3.536 2.469 1.00 0.00 N ATOM 0 H ASN A 75 17.034 5.677 1.550 1.00 0.00 H new ATOM 0 HA ASN A 75 19.424 6.770 2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.956 4.490 0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.449 4.782 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.234 2.980 3.222 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.121 3.675 1.602 1.00 0.00 H new ATOM 1176 N TRP A 76 18.839 7.311 -0.670 1.00 0.00 N ATOM 1177 CA TRP A 76 19.301 8.029 -1.852 1.00 0.00 C ATOM 1178 C TRP A 76 19.306 9.534 -1.607 1.00 0.00 C ATOM 1179 O TRP A 76 20.041 10.277 -2.258 1.00 0.00 O ATOM 1180 CB TRP A 76 18.413 7.699 -3.053 1.00 0.00 C ATOM 1181 CG TRP A 76 18.733 8.514 -4.270 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.306 8.070 -5.427 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.499 9.915 -4.448 1.00 0.00 C ATOM 1184 NE1 TRP A 76 19.442 9.110 -6.314 1.00 0.00 N ATOM 1185 CE2 TRP A 76 18.954 10.253 -5.738 1.00 0.00 C ATOM 1186 CE3 TRP A 76 17.947 10.917 -3.645 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 18.874 11.550 -6.239 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 17.869 12.203 -4.144 1.00 0.00 C ATOM 1189 CH2 TRP A 76 18.330 12.510 -5.431 1.00 0.00 C ATOM 0 H TRP A 76 17.884 6.959 -0.736 1.00 0.00 H new ATOM 0 HA TRP A 76 20.322 7.711 -2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.519 6.641 -3.295 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.370 7.861 -2.780 1.00 0.00 H new ATOM 0 HD1 TRP A 76 19.608 7.051 -5.617 1.00 0.00 H new ATOM 0 HE1 TRP A 76 19.842 9.042 -7.250 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.588 10.690 -2.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 19.229 11.789 -7.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 17.445 12.985 -3.531 1.00 0.00 H new ATOM 0 HH2 TRP A 76 18.254 13.525 -5.792 1.00 0.00 H new ATOM 1200 N LYS A 77 18.482 9.979 -0.664 1.00 0.00 N ATOM 1201 CA LYS A 77 18.393 11.396 -0.332 1.00 0.00 C ATOM 1202 C LYS A 77 19.613 11.845 0.466 1.00 0.00 C ATOM 1203 O LYS A 77 20.253 12.843 0.130 1.00 0.00 O ATOM 1204 CB LYS A 77 17.118 11.674 0.467 1.00 0.00 C ATOM 1205 CG LYS A 77 15.847 11.252 -0.250 1.00 0.00 C ATOM 1206 CD LYS A 77 15.515 12.192 -1.397 1.00 0.00 C ATOM 1207 CE LYS A 77 15.104 13.566 -0.889 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.155 14.239 -1.818 1.00 0.00 N ATOM 0 H LYS A 77 17.866 9.378 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 77 18.362 11.961 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.177 11.152 1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.063 12.740 0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 77 15.963 10.238 -0.632 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.018 11.233 0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.381 12.289 -2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.709 11.768 -1.995 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.642 13.467 0.093 1.00 0.00 H new ATOM 0 HE3 LYS A 77 15.991 14.187 -0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 13.899 15.172 -1.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 14.605 14.357 -2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.298 13.659 -1.919 1.00 0.00 H new ATOM 1222 N ARG A 78 19.931 11.103 1.521 1.00 0.00 N ATOM 1223 CA ARG A 78 21.075 11.426 2.366 1.00 0.00 C ATOM 1224 C ARG A 78 22.372 11.385 1.563 1.00 0.00 C ATOM 1225 O ARG A 78 23.283 12.178 1.798 1.00 0.00 O ATOM 1226 CB ARG A 78 21.159 10.450 3.541 1.00 0.00 C ATOM 1227 CG ARG A 78 21.540 9.036 3.133 1.00 0.00 C ATOM 1228 CD ARG A 78 21.668 8.123 4.342 1.00 0.00 C ATOM 1229 NE ARG A 78 22.835 8.452 5.156 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.306 7.665 6.116 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.714 6.509 6.382 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.373 8.034 6.814 1.00 0.00 N ATOM 0 H ARG A 78 19.413 10.274 1.812 1.00 0.00 H new ATOM 0 HA ARG A 78 20.938 12.437 2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.890 10.821 4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.196 10.425 4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.788 8.637 2.453 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.484 9.055 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.768 8.200 4.951 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.739 7.088 4.008 1.00 0.00 H new ATOM 0 HE ARG A 78 23.314 9.334 4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.894 6.221 5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 78 23.079 5.907 7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.832 8.923 6.613 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.734 7.429 7.551 1.00 0.00 H new ATOM 1246 N MET A 79 22.447 10.456 0.616 1.00 0.00 N ATOM 1247 CA MET A 79 23.632 10.313 -0.221 1.00 0.00 C ATOM 1248 C MET A 79 23.690 11.415 -1.274 1.00 0.00 C ATOM 1249 O MET A 79 24.720 12.064 -1.450 1.00 0.00 O ATOM 1250 CB MET A 79 23.641 8.942 -0.901 1.00 0.00 C ATOM 1251 CG MET A 79 23.856 7.787 0.064 1.00 0.00 C ATOM 1252 SD MET A 79 24.262 6.245 -0.778 1.00 0.00 S ATOM 1253 CE MET A 79 22.795 6.010 -1.778 1.00 0.00 C ATOM 0 H MET A 79 21.702 9.791 0.409 1.00 0.00 H new ATOM 0 HA MET A 79 24.510 10.399 0.419 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.695 8.798 -1.422 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.427 8.925 -1.656 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.659 8.041 0.756 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.955 7.644 0.660 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.846 5.043 -2.278 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.911 6.043 -1.141 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.733 6.801 -2.525 1.00 0.00 H new ATOM 1263 N ASN A 80 22.578 11.620 -1.972 1.00 0.00 N ATOM 1264 CA ASN A 80 22.503 12.644 -3.008 1.00 0.00 C ATOM 1265 C ASN A 80 22.331 14.029 -2.392 1.00 0.00 C ATOM 1266 O ASN A 80 23.216 14.880 -2.496 1.00 0.00 O ATOM 1267 CB ASN A 80 21.343 12.350 -3.961 1.00 0.00 C ATOM 1268 CG ASN A 80 21.634 11.180 -4.882 1.00 0.00 C ATOM 1269 OD1 ASN A 80 21.884 11.361 -6.074 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.601 9.972 -4.331 1.00 0.00 N ATOM 0 H ASN A 80 21.716 11.091 -1.839 1.00 0.00 H new ATOM 0 HA ASN A 80 23.438 12.628 -3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.445 12.138 -3.381 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.134 13.237 -4.559 1.00 0.00 H new ATOM 0 HD21 ASN A 80 21.787 9.146 -4.900 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.389 9.870 -3.338 1.00 0.00 H new ATOM 1277 N SER A 81 21.188 14.249 -1.751 1.00 0.00 N ATOM 1278 CA SER A 81 20.899 15.532 -1.121 1.00 0.00 C ATOM 1279 C SER A 81 21.743 15.723 0.136 1.00 0.00 C ATOM 1280 O SER A 81 22.114 14.756 0.800 1.00 0.00 O ATOM 1281 CB SER A 81 19.413 15.628 -0.771 1.00 0.00 C ATOM 1282 OG SER A 81 19.010 16.979 -0.625 1.00 0.00 O ATOM 0 H SER A 81 20.447 13.555 -1.654 1.00 0.00 H new ATOM 0 HA SER A 81 21.150 16.322 -1.829 1.00 0.00 H new ATOM 0 HB2 SER A 81 18.821 15.151 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.218 15.085 0.154 1.00 0.00 H new ATOM 0 HG SER A 81 18.056 17.014 -0.403 1.00 0.00 H new