USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 54 CYS SG : rot 143:sc= 0.769 USER MOD Set 1.2: A 57 CYS SG : rot -45:sc= -0.904 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -3.37! C(o=-4.1!,f=-7.3!) USER MOD Set 1.4: A 70 CYS SG : rot -91:sc= -0.619 USER MOD Set 2.1: A 28 CYS SG : rot 108:sc= -0.516 USER MOD Set 2.2: A 31 CYS SG : rot 180:sc= -4.31! USER MOD Set 2.3: A 46 CYS SG : rot -153:sc= -1.04 USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= 0.0133 USER MOD Single : A 24 LYS NZ :NH3+ -135:sc= 0.0779 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.21) USER MOD Single : A 32 SER OG : rot -72:sc= -1.1! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.481 K(o=0.48,f=-0.68) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.278 K(o=-0.28,f=-2.3!) USER MOD Single : A 50 HIS :FLIP no HD1:sc= -0.537 F(o=-1.7,f=-0.54) USER MOD Single : A 51 GLN : amide:sc= -0.306 K(o=-0.31,f=-2!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -101:sc= -1.86 (180deg=-4.78!) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.58) 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= 0.524 K(o=0.52,f=-0.12) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -176:sc= -0.829 (180deg=-0.978) USER MOD Single : A 80 ASN : amide:sc= -6.56! C(o=-6.6!,f=-6.4!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.317 1.880 -1.461 1.00 0.00 N ATOM 320 CA PRO A 23 -10.195 1.505 -2.327 1.00 0.00 C ATOM 321 C PRO A 23 -8.849 1.929 -1.749 1.00 0.00 C ATOM 322 O PRO A 23 -7.987 1.093 -1.476 1.00 0.00 O ATOM 323 CB PRO A 23 -10.482 2.261 -3.626 1.00 0.00 C ATOM 324 CG PRO A 23 -11.311 3.427 -3.211 1.00 0.00 C ATOM 325 CD PRO A 23 -12.137 2.954 -2.047 1.00 0.00 C ATOM 0 HA PRO A 23 -10.121 0.425 -2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.559 2.583 -4.109 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.013 1.632 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.683 4.271 -2.926 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.947 3.765 -4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.320 3.756 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.111 2.586 -2.369 1.00 0.00 H new ATOM 333 N LYS A 24 -8.675 3.233 -1.564 1.00 0.00 N ATOM 334 CA LYS A 24 -7.434 3.770 -1.017 1.00 0.00 C ATOM 335 C LYS A 24 -7.534 5.279 -0.821 1.00 0.00 C ATOM 336 O LYS A 24 -7.621 6.036 -1.787 1.00 0.00 O ATOM 337 CB LYS A 24 -6.260 3.442 -1.943 1.00 0.00 C ATOM 338 CG LYS A 24 -4.901 3.617 -1.287 1.00 0.00 C ATOM 339 CD LYS A 24 -4.468 5.073 -1.283 1.00 0.00 C ATOM 340 CE LYS A 24 -3.785 5.448 0.023 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.413 4.875 0.116 1.00 0.00 N ATOM 0 H LYS A 24 -9.378 3.938 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.264 3.306 -0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.357 2.413 -2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.314 4.081 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.939 3.245 -0.263 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.160 3.018 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.788 5.254 -2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.337 5.713 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.732 6.534 0.106 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.384 5.093 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.272 4.463 1.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.296 4.135 -0.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.712 5.626 -0.042 1.00 0.00 H new ATOM 355 N PHE A 25 -7.520 5.710 0.436 1.00 0.00 N ATOM 356 CA PHE A 25 -7.608 7.129 0.759 1.00 0.00 C ATOM 357 C PHE A 25 -6.267 7.822 0.536 1.00 0.00 C ATOM 358 O PHE A 25 -5.387 7.788 1.398 1.00 0.00 O ATOM 359 CB PHE A 25 -8.057 7.317 2.210 1.00 0.00 C ATOM 360 CG PHE A 25 -8.824 8.587 2.440 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.947 8.881 1.685 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.421 9.489 3.413 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.655 10.049 1.895 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.125 10.658 3.627 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.243 10.940 2.867 1.00 0.00 C ATOM 0 H PHE A 25 -7.449 5.097 1.248 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.346 7.582 0.096 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.677 6.470 2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.180 7.309 2.857 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.273 8.189 0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.547 9.275 4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.530 10.265 1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.801 11.352 4.389 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.794 11.854 3.032 1.00 0.00 H new ATOM 375 N LEU A 26 -6.118 8.449 -0.625 1.00 0.00 N ATOM 376 CA LEU A 26 -4.884 9.150 -0.963 1.00 0.00 C ATOM 377 C LEU A 26 -5.103 10.660 -0.979 1.00 0.00 C ATOM 378 O LEU A 26 -5.900 11.173 -1.764 1.00 0.00 O ATOM 379 CB LEU A 26 -4.366 8.684 -2.325 1.00 0.00 C ATOM 380 CG LEU A 26 -3.061 9.322 -2.801 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.342 10.599 -3.578 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.144 9.606 -1.619 1.00 0.00 C ATOM 0 H LEU A 26 -6.836 8.487 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.142 8.917 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.226 7.604 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.136 8.880 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.558 8.620 -3.466 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.401 11.038 -3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.959 10.368 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.868 11.307 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.220 10.060 -1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.640 10.288 -0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.914 8.673 -1.104 1.00 0.00 H new ATOM 394 N TRP A 27 -4.388 11.365 -0.109 1.00 0.00 N ATOM 395 CA TRP A 27 -4.503 12.816 -0.025 1.00 0.00 C ATOM 396 C TRP A 27 -3.163 13.448 0.336 1.00 0.00 C ATOM 397 O TRP A 27 -2.226 12.755 0.735 1.00 0.00 O ATOM 398 CB TRP A 27 -5.560 13.206 1.010 1.00 0.00 C ATOM 399 CG TRP A 27 -5.189 12.822 2.411 1.00 0.00 C ATOM 400 CD1 TRP A 27 -4.100 12.097 2.801 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.910 13.142 3.606 1.00 0.00 C ATOM 402 NE1 TRP A 27 -4.100 11.947 4.167 1.00 0.00 N ATOM 403 CE2 TRP A 27 -5.199 12.579 4.684 1.00 0.00 C ATOM 404 CE3 TRP A 27 -7.085 13.850 3.870 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.627 12.703 6.003 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.509 13.972 5.180 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.781 13.402 6.233 1.00 0.00 C ATOM 0 H TRP A 27 -3.723 10.955 0.547 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.808 13.188 -1.003 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.721 14.283 0.967 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.506 12.732 0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.349 11.700 2.134 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.395 11.446 4.708 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.652 14.294 3.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.068 12.263 6.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.417 14.516 5.396 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.138 13.517 7.246 1.00 0.00 H new ATOM 418 N CYS A 28 -3.078 14.766 0.195 1.00 0.00 N ATOM 419 CA CYS A 28 -1.852 15.492 0.506 1.00 0.00 C ATOM 420 C CYS A 28 -1.490 15.340 1.980 1.00 0.00 C ATOM 421 O CYS A 28 -2.263 14.795 2.767 1.00 0.00 O ATOM 422 CB CYS A 28 -2.009 16.973 0.157 1.00 0.00 C ATOM 423 SG CYS A 28 -2.018 17.320 -1.631 1.00 0.00 S ATOM 0 H CYS A 28 -3.844 15.354 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.046 15.069 -0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.938 17.341 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.196 17.532 0.621 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.220 17.645 -2.004 1.00 0.00 H new ATOM 428 N ALA A 29 -0.309 15.828 2.347 1.00 0.00 N ATOM 429 CA ALA A 29 0.155 15.749 3.727 1.00 0.00 C ATOM 430 C ALA A 29 -0.010 17.088 4.438 1.00 0.00 C ATOM 431 O ALA A 29 0.066 17.162 5.664 1.00 0.00 O ATOM 432 CB ALA A 29 1.608 15.302 3.770 1.00 0.00 C ATOM 0 H ALA A 29 0.344 16.282 1.708 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.456 15.012 4.249 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.941 15.247 4.806 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.700 14.320 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.225 16.018 3.228 1.00 0.00 H new ATOM 438 N GLN A 30 -0.236 18.142 3.661 1.00 0.00 N ATOM 439 CA GLN A 30 -0.410 19.478 4.219 1.00 0.00 C ATOM 440 C GLN A 30 -1.878 19.891 4.195 1.00 0.00 C ATOM 441 O GLN A 30 -2.495 20.091 5.242 1.00 0.00 O ATOM 442 CB GLN A 30 0.430 20.492 3.440 1.00 0.00 C ATOM 443 CG GLN A 30 1.841 20.656 3.981 1.00 0.00 C ATOM 444 CD GLN A 30 1.867 21.270 5.367 1.00 0.00 C ATOM 445 OE1 GLN A 30 2.157 20.592 6.353 1.00 0.00 O ATOM 446 NE2 GLN A 30 1.564 22.560 5.450 1.00 0.00 N ATOM 0 H GLN A 30 -0.303 18.097 2.644 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.074 19.458 5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.484 20.182 2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.072 21.459 3.460 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.330 19.682 4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.417 21.282 3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.330 23.084 4.607 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.566 23.027 6.357 1.00 0.00 H new ATOM 455 N CYS A 31 -2.432 20.018 2.994 1.00 0.00 N ATOM 456 CA CYS A 31 -3.828 20.407 2.833 1.00 0.00 C ATOM 457 C CYS A 31 -4.761 19.302 3.318 1.00 0.00 C ATOM 458 O CYS A 31 -5.792 19.571 3.935 1.00 0.00 O ATOM 459 CB CYS A 31 -4.122 20.732 1.367 1.00 0.00 C ATOM 460 SG CYS A 31 -4.596 19.286 0.366 1.00 0.00 S ATOM 0 H CYS A 31 -1.935 19.857 2.118 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.003 21.297 3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.923 21.469 1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.239 21.194 0.924 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.826 19.662 -0.857 1.00 0.00 H new ATOM 465 N SER A 32 -4.392 18.057 3.034 1.00 0.00 N ATOM 466 CA SER A 32 -5.197 16.910 3.438 1.00 0.00 C ATOM 467 C SER A 32 -6.471 16.820 2.604 1.00 0.00 C ATOM 468 O SER A 32 -7.577 16.779 3.141 1.00 0.00 O ATOM 469 CB SER A 32 -5.552 17.006 4.923 1.00 0.00 C ATOM 470 OG SER A 32 -5.637 15.720 5.512 1.00 0.00 O ATOM 0 H SER A 32 -3.541 17.817 2.526 1.00 0.00 H new ATOM 0 HA SER A 32 -4.609 16.008 3.270 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.799 17.598 5.443 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.503 17.526 5.040 1.00 0.00 H new ATOM 0 HG SER A 32 -6.445 15.267 5.193 1.00 0.00 H new ATOM 476 N PHE A 33 -6.306 16.790 1.285 1.00 0.00 N ATOM 477 CA PHE A 33 -7.442 16.706 0.375 1.00 0.00 C ATOM 478 C PHE A 33 -7.993 15.284 0.322 1.00 0.00 C ATOM 479 O PHE A 33 -7.654 14.507 -0.570 1.00 0.00 O ATOM 480 CB PHE A 33 -7.033 17.158 -1.029 1.00 0.00 C ATOM 481 CG PHE A 33 -8.195 17.546 -1.897 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.219 16.646 -2.148 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.264 18.809 -2.462 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.291 17.000 -2.946 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.334 19.168 -3.260 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.348 18.262 -3.504 1.00 0.00 C ATOM 0 H PHE A 33 -5.397 16.823 0.823 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.224 17.367 0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.354 18.006 -0.945 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.480 16.354 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.179 15.657 -1.715 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.473 19.521 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.083 16.290 -3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.377 20.157 -3.693 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.183 18.540 -4.130 1.00 0.00 H new ATOM 496 N GLY A 34 -8.845 14.949 1.286 1.00 0.00 N ATOM 497 CA GLY A 34 -9.429 13.622 1.333 1.00 0.00 C ATOM 498 C GLY A 34 -10.007 13.195 -0.002 1.00 0.00 C ATOM 499 O GLY A 34 -11.152 13.518 -0.322 1.00 0.00 O ATOM 0 H GLY A 34 -9.141 15.574 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.669 12.905 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.214 13.600 2.089 1.00 0.00 H new ATOM 503 N PHE A 35 -9.215 12.470 -0.784 1.00 0.00 N ATOM 504 CA PHE A 35 -9.654 12.002 -2.093 1.00 0.00 C ATOM 505 C PHE A 35 -9.017 10.657 -2.431 1.00 0.00 C ATOM 506 O PHE A 35 -8.084 10.214 -1.760 1.00 0.00 O ATOM 507 CB PHE A 35 -9.303 13.030 -3.170 1.00 0.00 C ATOM 508 CG PHE A 35 -7.838 13.079 -3.498 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.218 12.008 -4.122 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.081 14.196 -3.182 1.00 0.00 C ATOM 511 CE1 PHE A 35 -5.870 12.051 -4.424 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.732 14.244 -3.482 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.126 13.170 -4.104 1.00 0.00 C ATOM 0 H PHE A 35 -8.266 12.194 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.736 11.874 -2.061 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.863 12.800 -4.077 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.626 14.017 -2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.794 11.130 -4.375 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.550 15.039 -2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.398 11.210 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.153 15.120 -3.230 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.073 13.205 -4.340 1.00 0.00 H new ATOM 523 N ILE A 36 -9.527 10.013 -3.475 1.00 0.00 N ATOM 524 CA ILE A 36 -9.009 8.719 -3.903 1.00 0.00 C ATOM 525 C ILE A 36 -8.186 8.852 -5.180 1.00 0.00 C ATOM 526 O ILE A 36 -8.400 9.767 -5.976 1.00 0.00 O ATOM 527 CB ILE A 36 -10.145 7.707 -4.140 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.108 7.701 -2.951 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.575 6.316 -4.374 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.503 7.134 -1.686 1.00 0.00 C ATOM 0 H ILE A 36 -10.299 10.366 -4.041 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.371 8.353 -3.099 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.698 8.006 -5.030 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.442 8.721 -2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -11.992 7.120 -3.213 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.390 5.612 -4.540 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.925 6.332 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.000 6.007 -3.501 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.242 7.161 -0.885 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.195 6.103 -1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.636 7.729 -1.399 1.00 0.00 H new ATOM 542 N TYR A 37 -7.247 7.932 -5.371 1.00 0.00 N ATOM 543 CA TYR A 37 -6.392 7.946 -6.551 1.00 0.00 C ATOM 544 C TYR A 37 -6.574 6.672 -7.370 1.00 0.00 C ATOM 545 O TYR A 37 -6.494 6.694 -8.598 1.00 0.00 O ATOM 546 CB TYR A 37 -4.926 8.099 -6.143 1.00 0.00 C ATOM 547 CG TYR A 37 -4.258 6.791 -5.785 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.733 6.009 -4.739 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.151 6.336 -6.491 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.126 4.814 -4.407 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.538 5.141 -6.167 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.029 4.384 -5.124 1.00 0.00 C ATOM 553 OH TYR A 37 -2.420 3.194 -4.797 1.00 0.00 O ATOM 0 H TYR A 37 -7.059 7.167 -4.723 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.681 8.797 -7.168 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.377 8.566 -6.961 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.864 8.775 -5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.592 6.342 -4.176 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.763 6.927 -7.307 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.508 4.219 -3.590 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.679 4.802 -6.727 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.663 3.037 -5.400 1.00 0.00 H new ATOM 563 N GLU A 38 -6.819 5.562 -6.680 1.00 0.00 N ATOM 564 CA GLU A 38 -7.012 4.278 -7.343 1.00 0.00 C ATOM 565 C GLU A 38 -6.270 4.237 -8.676 1.00 0.00 C ATOM 566 O GLU A 38 -6.860 3.956 -9.719 1.00 0.00 O ATOM 567 CB GLU A 38 -8.502 4.014 -7.569 1.00 0.00 C ATOM 568 CG GLU A 38 -9.182 3.324 -6.398 1.00 0.00 C ATOM 569 CD GLU A 38 -10.694 3.334 -6.513 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.274 4.437 -6.598 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.297 2.241 -6.518 1.00 0.00 O ATOM 0 H GLU A 38 -6.888 5.527 -5.663 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.606 3.500 -6.696 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.005 4.961 -7.764 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.622 3.400 -8.462 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.833 2.293 -6.336 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.889 3.816 -5.471 1.00 0.00 H new ATOM 578 N ARG A 39 -4.972 4.518 -8.632 1.00 0.00 N ATOM 579 CA ARG A 39 -4.148 4.515 -9.836 1.00 0.00 C ATOM 580 C ARG A 39 -3.048 3.463 -9.739 1.00 0.00 C ATOM 581 O ARG A 39 -2.943 2.751 -8.741 1.00 0.00 O ATOM 582 CB ARG A 39 -3.530 5.896 -10.059 1.00 0.00 C ATOM 583 CG ARG A 39 -4.366 6.802 -10.948 1.00 0.00 C ATOM 584 CD ARG A 39 -3.746 8.184 -11.077 1.00 0.00 C ATOM 585 NE ARG A 39 -4.101 8.828 -12.339 1.00 0.00 N ATOM 586 CZ ARG A 39 -3.495 8.569 -13.492 1.00 0.00 C ATOM 587 NH1 ARG A 39 -2.509 7.683 -13.542 1.00 0.00 N ATOM 588 NH2 ARG A 39 -3.874 9.196 -14.598 1.00 0.00 N ATOM 0 H ARG A 39 -4.468 4.751 -7.776 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.788 4.269 -10.684 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.387 6.381 -9.093 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.543 5.775 -10.504 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.465 6.353 -11.936 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.371 6.890 -10.536 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.076 8.808 -10.246 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.661 8.103 -11.004 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.856 9.514 -12.335 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.215 7.199 -12.694 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.045 7.486 -14.429 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.632 9.878 -14.563 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.408 8.996 -15.483 1.00 0.00 H new ATOM 602 N GLU A 40 -2.230 3.371 -10.783 1.00 0.00 N ATOM 603 CA GLU A 40 -1.138 2.405 -10.815 1.00 0.00 C ATOM 604 C GLU A 40 0.186 3.067 -10.446 1.00 0.00 C ATOM 605 O GLU A 40 0.987 2.503 -9.702 1.00 0.00 O ATOM 606 CB GLU A 40 -1.033 1.767 -12.202 1.00 0.00 C ATOM 607 CG GLU A 40 -2.381 1.470 -12.838 1.00 0.00 C ATOM 608 CD GLU A 40 -3.025 0.215 -12.282 1.00 0.00 C ATOM 609 OE1 GLU A 40 -3.154 0.114 -11.043 1.00 0.00 O ATOM 610 OE2 GLU A 40 -3.401 -0.666 -13.083 1.00 0.00 O ATOM 0 H GLU A 40 -2.303 3.953 -11.617 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.352 1.629 -10.081 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.470 2.432 -12.857 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.465 0.840 -12.124 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.048 2.317 -12.679 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.254 1.362 -13.915 1.00 0.00 H new ATOM 617 N GLN A 41 0.408 4.267 -10.974 1.00 0.00 N ATOM 618 CA GLN A 41 1.635 5.005 -10.701 1.00 0.00 C ATOM 619 C GLN A 41 1.628 5.570 -9.284 1.00 0.00 C ATOM 620 O GLN A 41 0.583 5.969 -8.769 1.00 0.00 O ATOM 621 CB GLN A 41 1.808 6.139 -11.714 1.00 0.00 C ATOM 622 CG GLN A 41 0.677 7.155 -11.689 1.00 0.00 C ATOM 623 CD GLN A 41 1.044 8.453 -12.380 1.00 0.00 C ATOM 624 OE1 GLN A 41 1.730 8.453 -13.403 1.00 0.00 O ATOM 625 NE2 GLN A 41 0.587 9.569 -11.825 1.00 0.00 N ATOM 0 H GLN A 41 -0.245 4.748 -11.592 1.00 0.00 H new ATOM 0 HA GLN A 41 2.473 4.314 -10.792 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.750 6.651 -11.516 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.881 5.713 -12.715 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.202 6.727 -12.171 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.403 7.363 -10.655 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.022 9.523 -10.977 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.801 10.473 -12.246 1.00 0.00 H new ATOM 634 N LEU A 42 2.799 5.599 -8.659 1.00 0.00 N ATOM 635 CA LEU A 42 2.928 6.115 -7.300 1.00 0.00 C ATOM 636 C LEU A 42 2.726 7.626 -7.270 1.00 0.00 C ATOM 637 O LEU A 42 2.464 8.205 -6.216 1.00 0.00 O ATOM 638 CB LEU A 42 4.302 5.761 -6.728 1.00 0.00 C ATOM 639 CG LEU A 42 4.395 4.431 -5.978 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.779 3.822 -6.140 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.065 4.626 -4.505 1.00 0.00 C ATOM 0 H LEU A 42 3.673 5.272 -9.071 1.00 0.00 H new ATOM 0 HA LEU A 42 2.155 5.652 -6.687 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.021 5.744 -7.547 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.608 6.559 -6.051 1.00 0.00 H new ATOM 0 HG LEU A 42 3.666 3.743 -6.406 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.826 2.877 -5.600 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.978 3.646 -7.197 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.527 4.506 -5.739 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.136 3.670 -3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.770 5.331 -4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.052 5.017 -4.408 1.00 0.00 H new ATOM 653 N GLU A 43 2.848 8.258 -8.433 1.00 0.00 N ATOM 654 CA GLU A 43 2.677 9.702 -8.538 1.00 0.00 C ATOM 655 C GLU A 43 1.204 10.085 -8.428 1.00 0.00 C ATOM 656 O GLU A 43 0.381 9.672 -9.244 1.00 0.00 O ATOM 657 CB GLU A 43 3.249 10.211 -9.863 1.00 0.00 C ATOM 658 CG GLU A 43 4.768 10.231 -9.902 1.00 0.00 C ATOM 659 CD GLU A 43 5.357 8.921 -10.387 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.695 7.875 -10.219 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.479 8.940 -10.934 1.00 0.00 O ATOM 0 H GLU A 43 3.064 7.793 -9.315 1.00 0.00 H new ATOM 0 HA GLU A 43 3.218 10.167 -7.714 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.881 9.582 -10.674 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.876 11.218 -10.047 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.100 11.038 -10.555 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.150 10.450 -8.905 1.00 0.00 H new ATOM 668 N ALA A 44 0.879 10.877 -7.411 1.00 0.00 N ATOM 669 CA ALA A 44 -0.493 11.317 -7.194 1.00 0.00 C ATOM 670 C ALA A 44 -0.595 12.838 -7.230 1.00 0.00 C ATOM 671 O ALA A 44 0.077 13.535 -6.468 1.00 0.00 O ATOM 672 CB ALA A 44 -1.015 10.783 -5.868 1.00 0.00 C ATOM 0 H ALA A 44 1.548 11.227 -6.725 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.107 10.919 -8.001 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.041 11.119 -5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.988 9.693 -5.879 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.390 11.153 -5.055 1.00 0.00 H new ATOM 678 N THR A 45 -1.438 13.350 -8.122 1.00 0.00 N ATOM 679 CA THR A 45 -1.625 14.788 -8.259 1.00 0.00 C ATOM 680 C THR A 45 -2.870 15.254 -7.514 1.00 0.00 C ATOM 681 O THR A 45 -3.968 14.744 -7.738 1.00 0.00 O ATOM 682 CB THR A 45 -1.742 15.201 -9.739 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.641 14.669 -10.484 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.770 16.716 -9.878 1.00 0.00 C ATOM 0 H THR A 45 -2.002 12.789 -8.760 1.00 0.00 H new ATOM 0 HA THR A 45 -0.746 15.264 -7.825 1.00 0.00 H new ATOM 0 HB THR A 45 -2.675 14.799 -10.133 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.723 14.934 -11.424 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.853 16.983 -10.931 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.626 17.116 -9.334 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.851 17.136 -9.468 1.00 0.00 H new ATOM 692 N CYS A 46 -2.694 16.227 -6.626 1.00 0.00 N ATOM 693 CA CYS A 46 -3.803 16.763 -5.847 1.00 0.00 C ATOM 694 C CYS A 46 -4.698 17.646 -6.711 1.00 0.00 C ATOM 695 O CYS A 46 -4.229 18.490 -7.475 1.00 0.00 O ATOM 696 CB CYS A 46 -3.276 17.564 -4.655 1.00 0.00 C ATOM 697 SG CYS A 46 -4.557 18.024 -3.444 1.00 0.00 S ATOM 0 H CYS A 46 -1.792 16.661 -6.428 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.395 15.925 -5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.507 16.980 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.797 18.471 -5.024 1.00 0.00 H new ATOM 0 HG CYS A 46 -4.202 19.113 -2.829 1.00 0.00 H new ATOM 702 N PRO A 47 -6.019 17.448 -6.589 1.00 0.00 N ATOM 703 CA PRO A 47 -7.009 18.217 -7.350 1.00 0.00 C ATOM 704 C PRO A 47 -7.086 19.671 -6.898 1.00 0.00 C ATOM 705 O PRO A 47 -7.868 20.456 -7.434 1.00 0.00 O ATOM 706 CB PRO A 47 -8.325 17.494 -7.053 1.00 0.00 C ATOM 707 CG PRO A 47 -8.105 16.833 -5.736 1.00 0.00 C ATOM 708 CD PRO A 47 -6.649 16.459 -5.698 1.00 0.00 C ATOM 0 HA PRO A 47 -6.762 18.262 -8.411 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.160 18.193 -7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.560 16.764 -7.828 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.357 17.505 -4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.737 15.951 -5.632 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.246 16.515 -4.687 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.487 15.440 -6.050 1.00 0.00 H new ATOM 716 N GLN A 48 -6.269 20.023 -5.910 1.00 0.00 N ATOM 717 CA GLN A 48 -6.246 21.383 -5.386 1.00 0.00 C ATOM 718 C GLN A 48 -4.861 22.002 -5.539 1.00 0.00 C ATOM 719 O GLN A 48 -4.704 23.056 -6.157 1.00 0.00 O ATOM 720 CB GLN A 48 -6.662 21.393 -3.914 1.00 0.00 C ATOM 721 CG GLN A 48 -6.237 22.649 -3.170 1.00 0.00 C ATOM 722 CD GLN A 48 -7.182 23.004 -2.039 1.00 0.00 C ATOM 723 OE1 GLN A 48 -8.321 22.538 -1.996 1.00 0.00 O ATOM 724 NE2 GLN A 48 -6.713 23.834 -1.115 1.00 0.00 N ATOM 0 H GLN A 48 -5.615 19.385 -5.457 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.956 21.978 -5.961 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.745 21.292 -3.851 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.231 20.523 -3.417 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.233 22.507 -2.769 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.186 23.482 -3.871 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.762 24.196 -1.190 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.303 24.109 -0.330 1.00 0.00 H new ATOM 733 N CYS A 49 -3.857 21.341 -4.973 1.00 0.00 N ATOM 734 CA CYS A 49 -2.484 21.825 -5.045 1.00 0.00 C ATOM 735 C CYS A 49 -1.843 21.447 -6.377 1.00 0.00 C ATOM 736 O CYS A 49 -1.010 22.183 -6.909 1.00 0.00 O ATOM 737 CB CYS A 49 -1.659 21.256 -3.889 1.00 0.00 C ATOM 738 SG CYS A 49 -2.533 21.233 -2.291 1.00 0.00 S ATOM 0 H CYS A 49 -3.969 20.467 -4.459 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.504 22.912 -4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.356 20.239 -4.139 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.747 21.844 -3.784 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.755 20.733 -1.378 1.00 0.00 H new ATOM 743 N HIS A 50 -2.236 20.295 -6.911 1.00 0.00 N ATOM 744 CA HIS A 50 -1.701 19.819 -8.181 1.00 0.00 C ATOM 745 C HIS A 50 -0.219 19.481 -8.054 1.00 0.00 C ATOM 746 O HIS A 50 0.570 19.761 -8.956 1.00 0.00 O ATOM 747 CB HIS A 50 -1.905 20.872 -9.271 1.00 0.00 C ATOM 748 CG HIS A 50 -2.059 20.292 -10.643 1.00 0.00 C ATOM 749 ND1 HIS A 50 -2.887 19.327 -11.108 1.00 0.00 N flip ATOM 750 CD2 HIS A 50 -1.305 20.701 -11.723 1.00 0.00 C flip ATOM 751 CE1 HIS A 50 -2.621 19.173 -12.447 1.00 0.00 C flip ATOM 752 NE2 HIS A 50 -1.663 20.014 -12.793 1.00 0.00 N flip ATOM 0 H HIS A 50 -2.923 19.674 -6.484 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.239 18.912 -8.457 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.790 21.462 -9.034 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.056 21.556 -9.268 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.541 21.464 -11.698 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.115 18.477 -13.109 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.267 20.116 -13.727 1.00 0.00 H new ATOM 760 N GLN A 51 0.152 18.880 -6.929 1.00 0.00 N ATOM 761 CA GLN A 51 1.539 18.506 -6.684 1.00 0.00 C ATOM 762 C GLN A 51 1.715 16.992 -6.747 1.00 0.00 C ATOM 763 O GLN A 51 0.826 16.236 -6.353 1.00 0.00 O ATOM 764 CB GLN A 51 1.997 19.028 -5.321 1.00 0.00 C ATOM 765 CG GLN A 51 3.467 18.766 -5.031 1.00 0.00 C ATOM 766 CD GLN A 51 3.784 18.794 -3.549 1.00 0.00 C ATOM 767 OE1 GLN A 51 2.888 18.703 -2.709 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.064 18.922 -3.220 1.00 0.00 N ATOM 0 H GLN A 51 -0.489 18.642 -6.172 1.00 0.00 H new ATOM 0 HA GLN A 51 2.153 18.957 -7.463 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.811 20.101 -5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.393 18.563 -4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.747 17.795 -5.440 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.073 19.514 -5.542 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.773 18.994 -3.949 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.338 18.948 -2.238 1.00 0.00 H new ATOM 777 N THR A 52 2.867 16.555 -7.246 1.00 0.00 N ATOM 778 CA THR A 52 3.158 15.132 -7.363 1.00 0.00 C ATOM 779 C THR A 52 3.851 14.608 -6.110 1.00 0.00 C ATOM 780 O THR A 52 5.063 14.756 -5.951 1.00 0.00 O ATOM 781 CB THR A 52 4.046 14.838 -8.587 1.00 0.00 C ATOM 782 OG1 THR A 52 3.466 15.416 -9.762 1.00 0.00 O ATOM 783 CG2 THR A 52 4.217 13.340 -8.785 1.00 0.00 C ATOM 0 H THR A 52 3.614 17.167 -7.576 1.00 0.00 H new ATOM 0 HA THR A 52 2.202 14.624 -7.487 1.00 0.00 H new ATOM 0 HB THR A 52 5.027 15.279 -8.411 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.037 15.227 -10.536 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.848 13.158 -9.655 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.685 12.907 -7.901 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.241 12.880 -8.941 1.00 0.00 H new ATOM 791 N PHE A 53 3.075 13.994 -5.223 1.00 0.00 N ATOM 792 CA PHE A 53 3.615 13.449 -3.983 1.00 0.00 C ATOM 793 C PHE A 53 3.343 11.950 -3.884 1.00 0.00 C ATOM 794 O PHE A 53 2.337 11.456 -4.394 1.00 0.00 O ATOM 795 CB PHE A 53 3.009 14.169 -2.777 1.00 0.00 C ATOM 796 CG PHE A 53 1.625 13.699 -2.432 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.520 14.213 -3.092 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.428 12.744 -1.448 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.755 13.784 -2.775 1.00 0.00 C ATOM 800 CE2 PHE A 53 0.155 12.310 -1.128 1.00 0.00 C ATOM 801 CZ PHE A 53 -0.937 12.830 -1.793 1.00 0.00 C ATOM 0 H PHE A 53 2.070 13.861 -5.340 1.00 0.00 H new ATOM 0 HA PHE A 53 4.694 13.606 -3.986 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.659 14.025 -1.914 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.981 15.240 -2.980 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.657 14.957 -3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.279 12.334 -0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.608 14.194 -3.295 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.015 11.565 -0.359 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.932 12.491 -1.546 1.00 0.00 H new ATOM 811 N CYS A 54 4.247 11.233 -3.226 1.00 0.00 N ATOM 812 CA CYS A 54 4.107 9.791 -3.060 1.00 0.00 C ATOM 813 C CYS A 54 2.808 9.451 -2.335 1.00 0.00 C ATOM 814 O CYS A 54 2.346 10.205 -1.479 1.00 0.00 O ATOM 815 CB CYS A 54 5.300 9.228 -2.285 1.00 0.00 C ATOM 816 SG CYS A 54 5.437 7.412 -2.349 1.00 0.00 S ATOM 0 H CYS A 54 5.085 11.627 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 54 4.079 9.337 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.216 9.665 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.223 9.540 -1.243 1.00 0.00 H new ATOM 0 HG CYS A 54 6.691 7.073 -2.411 1.00 0.00 H new ATOM 821 N VAL A 55 2.224 8.309 -2.684 1.00 0.00 N ATOM 822 CA VAL A 55 0.980 7.867 -2.066 1.00 0.00 C ATOM 823 C VAL A 55 1.251 6.972 -0.862 1.00 0.00 C ATOM 824 O VAL A 55 0.328 6.566 -0.157 1.00 0.00 O ATOM 825 CB VAL A 55 0.095 7.103 -3.070 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.334 8.018 -4.207 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.828 5.882 -3.604 1.00 0.00 C ATOM 0 H VAL A 55 2.593 7.673 -3.391 1.00 0.00 H new ATOM 0 HA VAL A 55 0.455 8.764 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.802 6.762 -2.552 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.958 7.461 -4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.900 8.858 -3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.549 8.391 -4.726 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.188 5.354 -4.312 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.742 6.197 -4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.079 5.218 -2.777 1.00 0.00 H new ATOM 837 N ARG A 56 2.525 6.670 -0.632 1.00 0.00 N ATOM 838 CA ARG A 56 2.919 5.822 0.487 1.00 0.00 C ATOM 839 C ARG A 56 3.492 6.659 1.627 1.00 0.00 C ATOM 840 O ARG A 56 2.850 6.841 2.662 1.00 0.00 O ATOM 841 CB ARG A 56 3.949 4.786 0.032 1.00 0.00 C ATOM 842 CG ARG A 56 3.362 3.682 -0.832 1.00 0.00 C ATOM 843 CD ARG A 56 4.448 2.916 -1.570 1.00 0.00 C ATOM 844 NE ARG A 56 3.963 1.636 -2.081 1.00 0.00 N ATOM 845 CZ ARG A 56 3.808 0.555 -1.325 1.00 0.00 C ATOM 846 NH1 ARG A 56 4.097 0.599 -0.032 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.362 -0.574 -1.863 1.00 0.00 N ATOM 0 H ARG A 56 3.301 7.000 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 56 2.031 5.305 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.738 5.291 -0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.415 4.339 0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.791 2.995 -0.208 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.666 4.113 -1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.819 3.520 -2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.290 2.743 -0.899 1.00 0.00 H new ATOM 0 HE ARG A 56 3.731 1.569 -3.072 1.00 0.00 H new ATOM 0 HH11 ARG A 56 4.439 1.465 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.977 -0.233 0.546 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.138 -0.612 -2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.243 -1.404 -1.282 1.00 0.00 H new ATOM 861 N CYS A 57 4.705 7.166 1.430 1.00 0.00 N ATOM 862 CA CYS A 57 5.366 7.982 2.441 1.00 0.00 C ATOM 863 C CYS A 57 4.722 9.363 2.532 1.00 0.00 C ATOM 864 O CYS A 57 4.886 10.073 3.524 1.00 0.00 O ATOM 865 CB CYS A 57 6.855 8.122 2.119 1.00 0.00 C ATOM 866 SG CYS A 57 7.200 8.637 0.406 1.00 0.00 S ATOM 0 H CYS A 57 5.250 7.026 0.579 1.00 0.00 H new ATOM 0 HA CYS A 57 5.254 7.484 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.297 8.848 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.348 7.168 2.306 1.00 0.00 H new ATOM 0 HG CYS A 57 6.451 7.957 -0.411 1.00 0.00 H new ATOM 871 N LYS A 58 3.988 9.737 1.489 1.00 0.00 N ATOM 872 CA LYS A 58 3.317 11.031 1.450 1.00 0.00 C ATOM 873 C LYS A 58 4.332 12.170 1.449 1.00 0.00 C ATOM 874 O LYS A 58 4.126 13.197 2.095 1.00 0.00 O ATOM 875 CB LYS A 58 2.373 11.175 2.646 1.00 0.00 C ATOM 876 CG LYS A 58 0.924 10.862 2.318 1.00 0.00 C ATOM 877 CD LYS A 58 0.762 9.440 1.809 1.00 0.00 C ATOM 878 CE LYS A 58 -0.639 8.909 2.072 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.671 9.665 1.310 1.00 0.00 N ATOM 0 H LYS A 58 3.843 9.162 0.659 1.00 0.00 H new ATOM 0 HA LYS A 58 2.737 11.084 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.707 10.512 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.438 12.193 3.029 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.310 11.003 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.561 11.562 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.969 9.410 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.494 8.794 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.685 7.855 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.857 8.971 3.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.139 10.346 1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.218 10.175 0.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.377 9.002 0.931 1.00 0.00 H new ATOM 893 N ARG A 59 5.426 11.981 0.719 1.00 0.00 N ATOM 894 CA ARG A 59 6.472 12.993 0.634 1.00 0.00 C ATOM 895 C ARG A 59 6.653 13.469 -0.805 1.00 0.00 C ATOM 896 O ARG A 59 6.230 12.800 -1.747 1.00 0.00 O ATOM 897 CB ARG A 59 7.794 12.437 1.168 1.00 0.00 C ATOM 898 CG ARG A 59 8.640 11.754 0.107 1.00 0.00 C ATOM 899 CD ARG A 59 9.898 11.144 0.705 1.00 0.00 C ATOM 900 NE ARG A 59 10.961 12.132 0.870 1.00 0.00 N ATOM 901 CZ ARG A 59 11.075 12.919 1.934 1.00 0.00 C ATOM 902 NH1 ARG A 59 10.196 12.834 2.922 1.00 0.00 N ATOM 903 NH2 ARG A 59 12.070 13.793 2.010 1.00 0.00 N ATOM 0 H ARG A 59 5.611 11.136 0.178 1.00 0.00 H new ATOM 0 HA ARG A 59 6.170 13.844 1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.368 13.251 1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.583 11.725 1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.054 10.976 -0.382 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.915 12.476 -0.662 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.661 10.701 1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.250 10.337 0.063 1.00 0.00 H new ATOM 0 HE ARG A 59 11.654 12.223 0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.430 12.163 2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.286 13.439 3.738 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.748 13.861 1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.157 14.397 2.827 1.00 0.00 H new ATOM 917 N GLN A 60 7.283 14.628 -0.964 1.00 0.00 N ATOM 918 CA GLN A 60 7.518 15.194 -2.288 1.00 0.00 C ATOM 919 C GLN A 60 8.109 14.149 -3.229 1.00 0.00 C ATOM 920 O GLN A 60 9.217 13.660 -3.011 1.00 0.00 O ATOM 921 CB GLN A 60 8.454 16.399 -2.191 1.00 0.00 C ATOM 922 CG GLN A 60 8.365 17.335 -3.385 1.00 0.00 C ATOM 923 CD GLN A 60 9.425 18.419 -3.358 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.450 18.319 -4.033 1.00 0.00 O ATOM 925 NE2 GLN A 60 9.184 19.464 -2.574 1.00 0.00 N ATOM 0 H GLN A 60 7.640 15.193 -0.194 1.00 0.00 H new ATOM 0 HA GLN A 60 6.560 15.520 -2.693 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.222 16.957 -1.284 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.480 16.045 -2.093 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.466 16.757 -4.303 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.378 17.798 -3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.321 19.506 -2.031 1.00 0.00 H new ATOM 0 HE22 GLN A 60 9.862 20.224 -2.515 1.00 0.00 H new ATOM 934 N TRP A 61 7.362 13.812 -4.274 1.00 0.00 N ATOM 935 CA TRP A 61 7.812 12.825 -5.248 1.00 0.00 C ATOM 936 C TRP A 61 9.130 13.251 -5.886 1.00 0.00 C ATOM 937 O TRP A 61 9.435 14.441 -5.965 1.00 0.00 O ATOM 938 CB TRP A 61 6.750 12.624 -6.330 1.00 0.00 C ATOM 939 CG TRP A 61 7.041 11.470 -7.242 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.450 11.537 -8.543 1.00 0.00 C ATOM 941 CD2 TRP A 61 6.944 10.078 -6.921 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.613 10.271 -9.050 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.309 9.358 -8.075 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.586 9.370 -5.770 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.325 7.967 -8.110 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.602 7.989 -5.806 1.00 0.00 C ATOM 947 CH2 TRP A 61 6.970 7.299 -6.969 1.00 0.00 C ATOM 0 H TRP A 61 6.442 14.208 -4.468 1.00 0.00 H new ATOM 0 HA TRP A 61 7.971 11.882 -4.725 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.782 12.466 -5.854 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.669 13.535 -6.923 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.620 12.451 -9.093 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.912 10.047 -9.999 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.302 9.893 -4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.607 7.433 -9.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.326 7.432 -4.923 1.00 0.00 H new ATOM 0 HH2 TRP A 61 6.974 6.219 -6.965 1.00 0.00 H new ATOM 958 N GLU A 62 9.908 12.272 -6.338 1.00 0.00 N ATOM 959 CA GLU A 62 11.194 12.549 -6.968 1.00 0.00 C ATOM 960 C GLU A 62 11.473 11.556 -8.093 1.00 0.00 C ATOM 961 O GLU A 62 11.198 10.364 -7.965 1.00 0.00 O ATOM 962 CB GLU A 62 12.318 12.491 -5.932 1.00 0.00 C ATOM 963 CG GLU A 62 13.665 12.943 -6.469 1.00 0.00 C ATOM 964 CD GLU A 62 13.813 14.452 -6.476 1.00 0.00 C ATOM 965 OE1 GLU A 62 12.801 15.146 -6.707 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.941 14.939 -6.252 1.00 0.00 O ATOM 0 H GLU A 62 9.671 11.282 -6.280 1.00 0.00 H new ATOM 0 HA GLU A 62 11.153 13.552 -7.393 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.048 13.115 -5.080 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.408 11.469 -5.563 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.459 12.507 -5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.793 12.564 -7.483 1.00 0.00 H new ATOM 973 N GLU A 63 12.020 12.059 -9.196 1.00 0.00 N ATOM 974 CA GLU A 63 12.334 11.216 -10.344 1.00 0.00 C ATOM 975 C GLU A 63 13.102 9.971 -9.911 1.00 0.00 C ATOM 976 O GLU A 63 12.911 8.888 -10.465 1.00 0.00 O ATOM 977 CB GLU A 63 13.153 12.001 -11.371 1.00 0.00 C ATOM 978 CG GLU A 63 12.394 13.159 -11.998 1.00 0.00 C ATOM 979 CD GLU A 63 12.560 14.452 -11.224 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.716 14.842 -10.959 1.00 0.00 O ATOM 981 OE2 GLU A 63 11.532 15.075 -10.884 1.00 0.00 O ATOM 0 H GLU A 63 12.254 13.044 -9.319 1.00 0.00 H new ATOM 0 HA GLU A 63 11.395 10.902 -10.800 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.052 12.385 -10.889 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.479 11.322 -12.159 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.741 13.305 -13.021 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.335 12.907 -12.054 1.00 0.00 H new ATOM 988 N GLN A 64 13.969 10.133 -8.917 1.00 0.00 N ATOM 989 CA GLN A 64 14.766 9.022 -8.410 1.00 0.00 C ATOM 990 C GLN A 64 13.895 8.032 -7.644 1.00 0.00 C ATOM 991 O GLN A 64 14.130 6.824 -7.681 1.00 0.00 O ATOM 992 CB GLN A 64 15.886 9.541 -7.506 1.00 0.00 C ATOM 993 CG GLN A 64 16.754 10.602 -8.162 1.00 0.00 C ATOM 994 CD GLN A 64 17.604 10.048 -9.289 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.109 8.928 -9.207 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.765 10.831 -10.349 1.00 0.00 N ATOM 0 H GLN A 64 14.138 11.022 -8.447 1.00 0.00 H new ATOM 0 HA GLN A 64 15.207 8.505 -9.262 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.447 9.953 -6.598 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.516 8.704 -7.204 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.118 11.397 -8.550 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.403 11.051 -7.410 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.328 11.752 -10.374 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.326 10.511 -11.139 1.00 0.00 H new ATOM 1005 N HIS A 65 12.888 8.552 -6.949 1.00 0.00 N ATOM 1006 CA HIS A 65 11.982 7.714 -6.173 1.00 0.00 C ATOM 1007 C HIS A 65 11.226 6.747 -7.079 1.00 0.00 C ATOM 1008 O HIS A 65 10.876 5.641 -6.669 1.00 0.00 O ATOM 1009 CB HIS A 65 10.992 8.581 -5.394 1.00 0.00 C ATOM 1010 CG HIS A 65 10.292 7.849 -4.291 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.191 6.474 -4.247 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.659 8.307 -3.186 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.523 6.119 -3.163 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.190 7.213 -2.502 1.00 0.00 N ATOM 0 H HIS A 65 12.679 9.550 -6.908 1.00 0.00 H new ATOM 0 HA HIS A 65 12.578 7.134 -5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.523 9.434 -4.972 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.248 8.978 -6.085 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.572 5.832 -4.942 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.544 9.341 -2.896 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.289 5.107 -2.868 1.00 0.00 H new ATOM 1022 N ARG A 66 10.977 7.173 -8.314 1.00 0.00 N ATOM 1023 CA ARG A 66 10.261 6.346 -9.277 1.00 0.00 C ATOM 1024 C ARG A 66 10.852 4.941 -9.333 1.00 0.00 C ATOM 1025 O ARG A 66 10.161 3.955 -9.078 1.00 0.00 O ATOM 1026 CB ARG A 66 10.308 6.986 -10.666 1.00 0.00 C ATOM 1027 CG ARG A 66 9.211 8.011 -10.902 1.00 0.00 C ATOM 1028 CD ARG A 66 9.648 9.076 -11.895 1.00 0.00 C ATOM 1029 NE ARG A 66 9.326 8.707 -13.271 1.00 0.00 N ATOM 1030 CZ ARG A 66 9.189 9.588 -14.256 1.00 0.00 C ATOM 1031 NH1 ARG A 66 9.344 10.883 -14.018 1.00 0.00 N ATOM 1032 NH2 ARG A 66 8.895 9.174 -15.482 1.00 0.00 N ATOM 0 H ARG A 66 11.261 8.086 -8.670 1.00 0.00 H new ATOM 0 HA ARG A 66 9.223 6.272 -8.953 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.277 7.466 -10.803 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.230 6.203 -11.420 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.317 7.510 -11.274 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.942 8.482 -9.957 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.163 10.021 -11.650 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.722 9.237 -11.805 1.00 0.00 H new ATOM 0 HE ARG A 66 9.199 7.718 -13.488 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.569 11.205 -13.077 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.238 11.557 -14.776 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.774 8.179 -15.669 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.790 9.851 -16.238 1.00 0.00 H new ATOM 1046 N GLY A 67 12.136 4.857 -9.668 1.00 0.00 N ATOM 1047 CA GLY A 67 12.799 3.569 -9.752 1.00 0.00 C ATOM 1048 C GLY A 67 13.255 3.062 -8.398 1.00 0.00 C ATOM 1049 O GLY A 67 14.158 2.230 -8.312 1.00 0.00 O ATOM 0 H GLY A 67 12.729 5.659 -9.883 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.120 2.843 -10.199 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.660 3.650 -10.415 1.00 0.00 H new ATOM 1053 N ARG A 68 12.631 3.566 -7.339 1.00 0.00 N ATOM 1054 CA ARG A 68 12.981 3.162 -5.982 1.00 0.00 C ATOM 1055 C ARG A 68 11.754 3.183 -5.075 1.00 0.00 C ATOM 1056 O ARG A 68 10.643 3.462 -5.525 1.00 0.00 O ATOM 1057 CB ARG A 68 14.063 4.084 -5.416 1.00 0.00 C ATOM 1058 CG ARG A 68 15.351 4.078 -6.222 1.00 0.00 C ATOM 1059 CD ARG A 68 16.216 5.287 -5.900 1.00 0.00 C ATOM 1060 NE ARG A 68 17.509 5.232 -6.576 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.532 4.503 -6.147 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.414 3.771 -5.047 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.678 4.504 -6.817 1.00 0.00 N ATOM 0 H ARG A 68 11.881 4.255 -7.394 1.00 0.00 H new ATOM 0 HA ARG A 68 13.365 2.143 -6.021 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.675 5.102 -5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.284 3.785 -4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 68 15.908 3.165 -6.013 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.115 4.071 -7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.692 6.196 -6.194 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.373 5.344 -4.823 1.00 0.00 H new ATOM 0 HE ARG A 68 17.633 5.784 -7.425 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.536 3.767 -4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.202 3.212 -4.720 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.774 5.066 -7.663 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.463 3.943 -6.486 1.00 0.00 H new ATOM 1077 N SER A 69 11.965 2.885 -3.797 1.00 0.00 N ATOM 1078 CA SER A 69 10.875 2.865 -2.828 1.00 0.00 C ATOM 1079 C SER A 69 11.048 3.973 -1.794 1.00 0.00 C ATOM 1080 O SER A 69 12.024 4.723 -1.827 1.00 0.00 O ATOM 1081 CB SER A 69 10.812 1.505 -2.129 1.00 0.00 C ATOM 1082 OG SER A 69 10.241 0.523 -2.976 1.00 0.00 O ATOM 0 H SER A 69 12.880 2.654 -3.409 1.00 0.00 H new ATOM 0 HA SER A 69 9.941 3.034 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.815 1.197 -1.834 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.223 1.589 -1.216 1.00 0.00 H new ATOM 0 HG SER A 69 10.213 -0.337 -2.507 1.00 0.00 H new ATOM 1088 N CYS A 70 10.092 4.071 -0.876 1.00 0.00 N ATOM 1089 CA CYS A 70 10.136 5.087 0.169 1.00 0.00 C ATOM 1090 C CYS A 70 11.397 4.943 1.015 1.00 0.00 C ATOM 1091 O CYS A 70 11.916 5.926 1.544 1.00 0.00 O ATOM 1092 CB CYS A 70 8.896 4.986 1.060 1.00 0.00 C ATOM 1093 SG CYS A 70 7.324 4.915 0.141 1.00 0.00 S ATOM 0 H CYS A 70 9.277 3.459 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 70 10.152 6.066 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.981 4.096 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.873 5.844 1.732 1.00 0.00 H new ATOM 0 HG CYS A 70 6.859 6.119 -0.018 1.00 0.00 H new ATOM 1098 N GLU A 71 11.884 3.712 1.138 1.00 0.00 N ATOM 1099 CA GLU A 71 13.084 3.440 1.921 1.00 0.00 C ATOM 1100 C GLU A 71 14.341 3.720 1.103 1.00 0.00 C ATOM 1101 O GLU A 71 15.123 4.612 1.432 1.00 0.00 O ATOM 1102 CB GLU A 71 13.087 1.988 2.402 1.00 0.00 C ATOM 1103 CG GLU A 71 14.294 1.632 3.254 1.00 0.00 C ATOM 1104 CD GLU A 71 14.139 0.297 3.956 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.068 0.063 4.555 1.00 0.00 O ATOM 1106 OE2 GLU A 71 15.088 -0.513 3.908 1.00 0.00 O ATOM 0 H GLU A 71 11.466 2.888 0.706 1.00 0.00 H new ATOM 0 HA GLU A 71 13.080 4.102 2.787 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.180 1.803 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.056 1.327 1.536 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.183 1.606 2.625 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.452 2.413 3.998 1.00 0.00 H new ATOM 1113 N ASP A 72 14.530 2.950 0.037 1.00 0.00 N ATOM 1114 CA ASP A 72 15.692 3.114 -0.829 1.00 0.00 C ATOM 1115 C ASP A 72 15.815 4.558 -1.305 1.00 0.00 C ATOM 1116 O ASP A 72 16.919 5.089 -1.431 1.00 0.00 O ATOM 1117 CB ASP A 72 15.595 2.174 -2.031 1.00 0.00 C ATOM 1118 CG ASP A 72 16.139 0.791 -1.731 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.714 0.193 -0.720 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.989 0.307 -2.506 1.00 0.00 O ATOM 0 H ASP A 72 13.893 2.206 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 72 16.583 2.863 -0.253 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.553 2.092 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.144 2.603 -2.869 1.00 0.00 H new ATOM 1125 N PHE A 73 14.675 5.188 -1.569 1.00 0.00 N ATOM 1126 CA PHE A 73 14.656 6.570 -2.034 1.00 0.00 C ATOM 1127 C PHE A 73 15.392 7.483 -1.058 1.00 0.00 C ATOM 1128 O PHE A 73 16.262 8.258 -1.453 1.00 0.00 O ATOM 1129 CB PHE A 73 13.214 7.051 -2.210 1.00 0.00 C ATOM 1130 CG PHE A 73 13.106 8.507 -2.562 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.826 9.032 -3.624 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.284 9.351 -1.833 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.730 10.372 -3.949 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.183 10.692 -2.154 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.906 11.202 -3.214 1.00 0.00 C ATOM 0 H PHE A 73 13.753 4.764 -1.469 1.00 0.00 H new ATOM 0 HA PHE A 73 15.166 6.610 -2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.735 6.460 -2.991 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.663 6.867 -1.288 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.469 8.387 -4.204 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.715 8.957 -1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.299 10.770 -4.777 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.540 11.339 -1.577 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.827 12.249 -3.468 1.00 0.00 H new ATOM 1145 N GLN A 74 15.036 7.384 0.219 1.00 0.00 N ATOM 1146 CA GLN A 74 15.661 8.201 1.252 1.00 0.00 C ATOM 1147 C GLN A 74 17.177 8.031 1.237 1.00 0.00 C ATOM 1148 O GLN A 74 17.921 9.011 1.208 1.00 0.00 O ATOM 1149 CB GLN A 74 15.109 7.831 2.629 1.00 0.00 C ATOM 1150 CG GLN A 74 15.853 8.488 3.780 1.00 0.00 C ATOM 1151 CD GLN A 74 15.324 9.872 4.102 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.415 10.027 4.919 1.00 0.00 O ATOM 1153 NE2 GLN A 74 15.891 10.887 3.461 1.00 0.00 N ATOM 0 H GLN A 74 14.318 6.746 0.563 1.00 0.00 H new ATOM 0 HA GLN A 74 15.428 9.245 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 74 14.058 8.115 2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.153 6.749 2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 74 15.774 7.858 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 74 16.912 8.557 3.531 1.00 0.00 H new ATOM 0 HE21 GLN A 74 16.641 10.713 2.792 1.00 0.00 H new ATOM 0 HE22 GLN A 74 15.576 11.841 3.637 1.00 0.00 H new ATOM 1162 N ASN A 75 17.628 6.781 1.256 1.00 0.00 N ATOM 1163 CA ASN A 75 19.055 6.483 1.245 1.00 0.00 C ATOM 1164 C ASN A 75 19.754 7.211 0.101 1.00 0.00 C ATOM 1165 O ASN A 75 20.908 7.622 0.227 1.00 0.00 O ATOM 1166 CB ASN A 75 19.281 4.975 1.118 1.00 0.00 C ATOM 1167 CG ASN A 75 18.813 4.215 2.344 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.595 3.943 3.256 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.532 3.867 2.371 1.00 0.00 N ATOM 0 H ASN A 75 17.026 5.958 1.279 1.00 0.00 H new ATOM 0 HA ASN A 75 19.481 6.830 2.187 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.752 4.604 0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.342 4.782 0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.160 3.353 3.170 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.920 4.113 1.593 1.00 0.00 H new ATOM 1176 N TRP A 76 19.048 7.367 -1.013 1.00 0.00 N ATOM 1177 CA TRP A 76 19.601 8.047 -2.179 1.00 0.00 C ATOM 1178 C TRP A 76 19.695 9.550 -1.939 1.00 0.00 C ATOM 1179 O TRP A 76 20.564 10.224 -2.492 1.00 0.00 O ATOM 1180 CB TRP A 76 18.741 7.767 -3.413 1.00 0.00 C ATOM 1181 CG TRP A 76 19.189 8.517 -4.631 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.823 8.000 -5.725 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.038 9.919 -4.877 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.075 8.997 -6.636 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.603 10.183 -6.141 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.480 10.977 -4.155 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.624 11.461 -6.694 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.502 12.245 -4.705 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.071 12.478 -5.965 1.00 0.00 C ATOM 0 H TRP A 76 18.092 7.032 -1.134 1.00 0.00 H new ATOM 0 HA TRP A 76 20.606 7.662 -2.351 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.760 6.698 -3.626 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.706 8.030 -3.193 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.087 6.961 -5.855 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.539 8.874 -7.536 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.039 10.807 -3.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.062 11.643 -7.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.074 13.070 -4.155 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.073 13.480 -6.368 1.00 0.00 H new ATOM 1200 N LYS A 77 18.794 10.070 -1.112 1.00 0.00 N ATOM 1201 CA LYS A 77 18.776 11.494 -0.798 1.00 0.00 C ATOM 1202 C LYS A 77 19.964 11.873 0.080 1.00 0.00 C ATOM 1203 O LYS A 77 20.667 12.845 -0.196 1.00 0.00 O ATOM 1204 CB LYS A 77 17.469 11.865 -0.093 1.00 0.00 C ATOM 1205 CG LYS A 77 16.226 11.480 -0.876 1.00 0.00 C ATOM 1206 CD LYS A 77 16.023 12.384 -2.080 1.00 0.00 C ATOM 1207 CE LYS A 77 15.665 13.801 -1.659 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.800 14.477 -2.665 1.00 0.00 N ATOM 0 H LYS A 77 18.067 9.527 -0.647 1.00 0.00 H new ATOM 0 HA LYS A 77 18.847 12.048 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.440 11.377 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.456 12.940 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.310 10.445 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.353 11.537 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.932 12.401 -2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.231 11.980 -2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.152 13.775 -0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.578 14.379 -1.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.578 15.440 -2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.299 14.524 -3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.917 13.939 -2.781 1.00 0.00 H new ATOM 1222 N ARG A 78 20.184 11.098 1.137 1.00 0.00 N ATOM 1223 CA ARG A 78 21.288 11.352 2.055 1.00 0.00 C ATOM 1224 C ARG A 78 22.630 11.219 1.341 1.00 0.00 C ATOM 1225 O ARG A 78 23.587 11.924 1.661 1.00 0.00 O ATOM 1226 CB ARG A 78 21.229 10.385 3.238 1.00 0.00 C ATOM 1227 CG ARG A 78 21.704 8.981 2.901 1.00 0.00 C ATOM 1228 CD ARG A 78 21.837 8.123 4.150 1.00 0.00 C ATOM 1229 NE ARG A 78 22.857 8.637 5.060 1.00 0.00 N ATOM 1230 CZ ARG A 78 22.978 8.245 6.324 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.148 7.340 6.823 1.00 0.00 N ATOM 1232 NH2 ARG A 78 23.932 8.759 7.090 1.00 0.00 N ATOM 0 H ARG A 78 19.612 10.289 1.379 1.00 0.00 H new ATOM 0 HA ARG A 78 21.192 12.373 2.425 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.839 10.780 4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.204 10.334 3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 78 21.002 8.514 2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.666 9.034 2.390 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.878 8.083 4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 78 22.088 7.102 3.863 1.00 0.00 H new ATOM 0 HE ARG A 78 23.512 9.334 4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.414 6.943 6.236 1.00 0.00 H new ATOM 0 HH12 ARG A 78 22.243 7.041 7.794 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.573 9.455 6.709 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.025 8.458 8.060 1.00 0.00 H new ATOM 1246 N MET A 79 22.693 10.310 0.374 1.00 0.00 N ATOM 1247 CA MET A 79 23.917 10.084 -0.385 1.00 0.00 C ATOM 1248 C MET A 79 24.100 11.158 -1.453 1.00 0.00 C ATOM 1249 O MET A 79 25.171 11.753 -1.570 1.00 0.00 O ATOM 1250 CB MET A 79 23.891 8.700 -1.037 1.00 0.00 C ATOM 1251 CG MET A 79 23.985 7.557 -0.040 1.00 0.00 C ATOM 1252 SD MET A 79 24.180 5.953 -0.838 1.00 0.00 S ATOM 1253 CE MET A 79 22.800 5.973 -1.980 1.00 0.00 C ATOM 0 H MET A 79 21.910 9.718 0.097 1.00 0.00 H new ATOM 0 HA MET A 79 24.758 10.136 0.306 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.971 8.595 -1.612 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.718 8.624 -1.743 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.829 7.731 0.628 1.00 0.00 H new ATOM 0 HG3 MET A 79 23.087 7.544 0.578 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.743 5.016 -2.498 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.875 6.144 -1.430 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.942 6.772 -2.708 1.00 0.00 H new ATOM 1263 N ASN A 80 23.049 11.401 -2.228 1.00 0.00 N ATOM 1264 CA ASN A 80 23.095 12.403 -3.287 1.00 0.00 C ATOM 1265 C ASN A 80 23.007 13.812 -2.707 1.00 0.00 C ATOM 1266 O ASN A 80 23.934 14.610 -2.846 1.00 0.00 O ATOM 1267 CB ASN A 80 21.954 12.178 -4.281 1.00 0.00 C ATOM 1268 CG ASN A 80 22.211 10.997 -5.198 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.549 11.168 -6.369 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.050 9.790 -4.667 1.00 0.00 N ATOM 0 H ASN A 80 22.155 10.918 -2.143 1.00 0.00 H new ATOM 0 HA ASN A 80 24.047 12.301 -3.807 1.00 0.00 H new ATOM 0 HB2 ASN A 80 21.026 12.014 -3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.816 13.077 -4.881 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.208 8.958 -5.235 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.769 9.696 -3.691 1.00 0.00 H new ATOM 1277 N SER A 81 21.887 14.109 -2.056 1.00 0.00 N ATOM 1278 CA SER A 81 21.677 15.422 -1.457 1.00 0.00 C ATOM 1279 C SER A 81 22.548 15.599 -0.216 1.00 0.00 C ATOM 1280 O SER A 81 22.858 14.634 0.481 1.00 0.00 O ATOM 1281 CB SER A 81 20.204 15.609 -1.091 1.00 0.00 C ATOM 1282 OG SER A 81 19.939 16.947 -0.708 1.00 0.00 O ATOM 0 H SER A 81 21.111 13.459 -1.930 1.00 0.00 H new ATOM 0 HA SER A 81 21.961 16.178 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.578 15.340 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.940 14.935 -0.276 1.00 0.00 H new ATOM 0 HG SER A 81 18.990 17.040 -0.481 1.00 0.00 H new