USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 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= -2.31! USER MOD Set 1.2: A 57 CYS SG : rot -42:sc= -0.989 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -1.08 K(o=-4.6,f=-6.8!) USER MOD Set 1.4: A 70 CYS SG : rot -85:sc= -0.261 USER MOD Set 2.1: A 28 CYS SG : rot 107:sc= 0.475 USER MOD Set 2.2: A 31 CYS SG : rot -101:sc= -1.49 USER MOD Set 2.3: A 46 CYS SG : rot -159:sc= 0.525 USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= 0.0481 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -1.48! C(o=-1.5!,f=-3.8!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0126 X(o=-0.013,f=-0.22) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=-0.00094) USER MOD Single : A 51 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.3!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -126:sc= -2.69 (180deg=-3.02) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0503 X(o=-0.05,f=-0.25) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.1 K(o=-0.1,f=-1.7!) USER MOD Single : A 75 ASN : amide:sc= 0.124 X(o=0.12,f=-0.012) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl -173:sc= -0.964 (180deg=-1.11) USER MOD Single : A 80 ASN : amide:sc= -6.83! C(o=-6.8!,f=-6.4!) USER MOD Single : A 81 SER OG : rot -57:sc= 0.021 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.710 1.805 -0.463 1.00 0.00 N ATOM 320 CA PRO A 23 -10.624 1.440 -1.378 1.00 0.00 C ATOM 321 C PRO A 23 -9.271 1.963 -0.908 1.00 0.00 C ATOM 322 O PRO A 23 -8.559 1.291 -0.161 1.00 0.00 O ATOM 323 CB PRO A 23 -11.028 2.108 -2.694 1.00 0.00 C ATOM 324 CG PRO A 23 -11.893 3.251 -2.288 1.00 0.00 C ATOM 325 CD PRO A 23 -12.621 2.802 -1.052 1.00 0.00 C ATOM 0 HA PRO A 23 -10.501 0.360 -1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.154 2.450 -3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.566 1.415 -3.341 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.295 4.140 -2.087 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.594 3.510 -3.081 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.804 3.632 -0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.591 2.367 -1.293 1.00 0.00 H new ATOM 333 N LYS A 24 -8.921 3.166 -1.350 1.00 0.00 N ATOM 334 CA LYS A 24 -7.654 3.781 -0.974 1.00 0.00 C ATOM 335 C LYS A 24 -7.808 5.290 -0.813 1.00 0.00 C ATOM 336 O LYS A 24 -8.007 6.011 -1.791 1.00 0.00 O ATOM 337 CB LYS A 24 -6.584 3.476 -2.024 1.00 0.00 C ATOM 338 CG LYS A 24 -5.755 2.243 -1.707 1.00 0.00 C ATOM 339 CD LYS A 24 -4.464 2.608 -0.994 1.00 0.00 C ATOM 340 CE LYS A 24 -4.725 3.499 0.210 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.536 3.588 1.103 1.00 0.00 N ATOM 0 H LYS A 24 -9.498 3.735 -1.970 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.345 3.361 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.065 3.341 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.921 4.336 -2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.336 1.563 -1.084 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.524 1.711 -2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.956 1.699 -0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.796 3.118 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.999 4.498 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.573 3.110 0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.755 4.204 1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.289 2.638 1.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.733 3.983 0.573 1.00 0.00 H new ATOM 355 N PHE A 25 -7.713 5.762 0.425 1.00 0.00 N ATOM 356 CA PHE A 25 -7.841 7.186 0.713 1.00 0.00 C ATOM 357 C PHE A 25 -6.498 7.894 0.565 1.00 0.00 C ATOM 358 O PHE A 25 -5.683 7.904 1.488 1.00 0.00 O ATOM 359 CB PHE A 25 -8.387 7.395 2.127 1.00 0.00 C ATOM 360 CG PHE A 25 -9.095 8.707 2.309 1.00 0.00 C ATOM 361 CD1 PHE A 25 -10.249 8.992 1.597 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.606 9.657 3.191 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.903 10.198 1.762 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.255 10.865 3.361 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.405 11.136 2.644 1.00 0.00 C ATOM 0 H PHE A 25 -7.548 5.179 1.246 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.539 7.615 -0.006 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -9.075 6.584 2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.563 7.334 2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.642 8.262 0.904 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.707 9.451 3.752 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.802 10.406 1.202 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.864 11.596 4.053 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.913 12.080 2.774 1.00 0.00 H new ATOM 375 N LEU A 26 -6.274 8.485 -0.604 1.00 0.00 N ATOM 376 CA LEU A 26 -5.029 9.196 -0.875 1.00 0.00 C ATOM 377 C LEU A 26 -5.254 10.704 -0.883 1.00 0.00 C ATOM 378 O LEU A 26 -6.041 11.220 -1.676 1.00 0.00 O ATOM 379 CB LEU A 26 -4.446 8.749 -2.217 1.00 0.00 C ATOM 380 CG LEU A 26 -3.533 9.754 -2.920 1.00 0.00 C ATOM 381 CD1 LEU A 26 -2.273 9.994 -2.102 1.00 0.00 C ATOM 382 CD2 LEU A 26 -3.179 9.267 -4.318 1.00 0.00 C ATOM 0 H LEU A 26 -6.938 8.486 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.322 8.957 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.885 7.828 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.271 8.508 -2.887 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.068 10.699 -3.011 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.635 10.712 -2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.545 10.388 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.735 9.054 -1.978 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.529 9.995 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.664 8.309 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.091 9.148 -4.904 1.00 0.00 H new ATOM 394 N TRP A 27 -4.556 11.405 0.004 1.00 0.00 N ATOM 395 CA TRP A 27 -4.678 12.856 0.098 1.00 0.00 C ATOM 396 C TRP A 27 -3.344 13.491 0.471 1.00 0.00 C ATOM 397 O TRP A 27 -2.404 12.800 0.865 1.00 0.00 O ATOM 398 CB TRP A 27 -5.743 13.232 1.130 1.00 0.00 C ATOM 399 CG TRP A 27 -5.384 12.829 2.528 1.00 0.00 C ATOM 400 CD1 TRP A 27 -4.288 12.114 2.919 1.00 0.00 C ATOM 401 CD2 TRP A 27 -6.125 13.115 3.719 1.00 0.00 C ATOM 402 NE1 TRP A 27 -4.302 11.939 4.282 1.00 0.00 N ATOM 403 CE2 TRP A 27 -5.418 12.544 4.796 1.00 0.00 C ATOM 404 CE3 TRP A 27 -7.314 13.799 3.982 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.865 12.637 6.112 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.757 13.890 5.288 1.00 0.00 C ATOM 407 CH2 TRP A 27 -7.033 13.312 6.339 1.00 0.00 C ATOM 0 H TRP A 27 -3.900 10.993 0.668 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.978 13.235 -0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.903 14.310 1.100 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.687 12.762 0.855 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.523 11.741 2.255 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.596 11.440 4.823 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.878 14.249 3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.309 12.192 6.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.676 14.415 5.502 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.405 13.401 7.349 1.00 0.00 H new ATOM 418 N CYS A 28 -3.266 14.812 0.344 1.00 0.00 N ATOM 419 CA CYS A 28 -2.046 15.541 0.667 1.00 0.00 C ATOM 420 C CYS A 28 -1.644 15.311 2.121 1.00 0.00 C ATOM 421 O CYS A 28 -2.340 14.623 2.867 1.00 0.00 O ATOM 422 CB CYS A 28 -2.238 17.037 0.410 1.00 0.00 C ATOM 423 SG CYS A 28 -2.049 17.521 -1.336 1.00 0.00 S ATOM 0 H CYS A 28 -4.034 15.399 0.019 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.248 15.168 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.231 17.329 0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.518 17.593 1.010 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.216 17.796 -1.839 1.00 0.00 H new ATOM 428 N ALA A 29 -0.516 15.893 2.517 1.00 0.00 N ATOM 429 CA ALA A 29 -0.023 15.754 3.881 1.00 0.00 C ATOM 430 C ALA A 29 -0.188 17.055 4.660 1.00 0.00 C ATOM 431 O ALA A 29 0.104 17.114 5.854 1.00 0.00 O ATOM 432 CB ALA A 29 1.436 15.323 3.873 1.00 0.00 C ATOM 0 H ALA A 29 0.073 16.465 1.912 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.615 14.986 4.379 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.791 15.223 4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.530 14.365 3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.034 16.072 3.353 1.00 0.00 H new ATOM 438 N GLN A 30 -0.656 18.093 3.976 1.00 0.00 N ATOM 439 CA GLN A 30 -0.859 19.393 4.604 1.00 0.00 C ATOM 440 C GLN A 30 -2.307 19.849 4.459 1.00 0.00 C ATOM 441 O GLN A 30 -2.976 20.150 5.448 1.00 0.00 O ATOM 442 CB GLN A 30 0.080 20.433 3.988 1.00 0.00 C ATOM 443 CG GLN A 30 1.512 20.332 4.488 1.00 0.00 C ATOM 444 CD GLN A 30 2.318 21.584 4.205 1.00 0.00 C ATOM 445 OE1 GLN A 30 2.885 21.739 3.123 1.00 0.00 O ATOM 446 NE2 GLN A 30 2.374 22.485 5.178 1.00 0.00 N ATOM 0 H GLN A 30 -0.902 18.059 2.987 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.634 19.294 5.666 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.074 20.319 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.303 21.430 4.206 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.506 20.143 5.562 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.998 19.477 4.017 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.889 22.315 6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.902 23.347 5.045 1.00 0.00 H new ATOM 455 N CYS A 31 -2.785 19.898 3.220 1.00 0.00 N ATOM 456 CA CYS A 31 -4.154 20.317 2.945 1.00 0.00 C ATOM 457 C CYS A 31 -5.139 19.191 3.246 1.00 0.00 C ATOM 458 O CYS A 31 -6.276 19.439 3.648 1.00 0.00 O ATOM 459 CB CYS A 31 -4.291 20.753 1.485 1.00 0.00 C ATOM 460 SG CYS A 31 -4.737 19.404 0.344 1.00 0.00 S ATOM 0 H CYS A 31 -2.244 19.653 2.391 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.387 21.162 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.048 21.535 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.349 21.194 1.159 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.674 18.998 -0.285 1.00 0.00 H new ATOM 465 N SER A 32 -4.694 17.955 3.048 1.00 0.00 N ATOM 466 CA SER A 32 -5.537 16.791 3.295 1.00 0.00 C ATOM 467 C SER A 32 -6.839 16.885 2.504 1.00 0.00 C ATOM 468 O SER A 32 -7.929 16.791 3.068 1.00 0.00 O ATOM 469 CB SER A 32 -5.842 16.663 4.789 1.00 0.00 C ATOM 470 OG SER A 32 -4.651 16.672 5.555 1.00 0.00 O ATOM 0 H SER A 32 -3.755 17.733 2.717 1.00 0.00 H new ATOM 0 HA SER A 32 -4.995 15.904 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.486 17.484 5.103 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.390 15.739 4.974 1.00 0.00 H new ATOM 0 HG SER A 32 -4.873 16.591 6.506 1.00 0.00 H new ATOM 476 N PHE A 33 -6.716 17.072 1.194 1.00 0.00 N ATOM 477 CA PHE A 33 -7.881 17.180 0.325 1.00 0.00 C ATOM 478 C PHE A 33 -8.835 16.010 0.546 1.00 0.00 C ATOM 479 O PHE A 33 -9.926 16.178 1.089 1.00 0.00 O ATOM 480 CB PHE A 33 -7.447 17.229 -1.141 1.00 0.00 C ATOM 481 CG PHE A 33 -8.488 17.812 -2.055 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.695 17.162 -2.255 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.258 19.008 -2.715 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.655 17.695 -3.095 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.213 19.546 -3.556 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.413 18.888 -3.747 1.00 0.00 C ATOM 0 H PHE A 33 -5.821 17.152 0.711 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.404 18.104 0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.533 17.818 -1.222 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.206 16.220 -1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.888 16.228 -1.749 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.321 19.526 -2.570 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.593 17.179 -3.241 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.022 20.480 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.160 19.306 -4.405 1.00 0.00 H new ATOM 496 N GLY A 34 -8.415 14.823 0.119 1.00 0.00 N ATOM 497 CA GLY A 34 -9.243 13.642 0.278 1.00 0.00 C ATOM 498 C GLY A 34 -9.838 13.170 -1.035 1.00 0.00 C ATOM 499 O GLY A 34 -10.959 13.538 -1.384 1.00 0.00 O ATOM 0 H GLY A 34 -7.516 14.658 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.647 12.840 0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.047 13.858 0.981 1.00 0.00 H new ATOM 503 N PHE A 35 -9.084 12.354 -1.764 1.00 0.00 N ATOM 504 CA PHE A 35 -9.542 11.833 -3.047 1.00 0.00 C ATOM 505 C PHE A 35 -9.011 10.422 -3.282 1.00 0.00 C ATOM 506 O PHE A 35 -7.854 10.125 -2.982 1.00 0.00 O ATOM 507 CB PHE A 35 -9.095 12.754 -4.184 1.00 0.00 C ATOM 508 CG PHE A 35 -7.607 12.948 -4.249 1.00 0.00 C ATOM 509 CD1 PHE A 35 -6.794 11.988 -4.829 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.021 14.091 -3.730 1.00 0.00 C ATOM 511 CE1 PHE A 35 -5.425 12.164 -4.889 1.00 0.00 C ATOM 512 CE2 PHE A 35 -5.652 14.273 -3.787 1.00 0.00 C ATOM 513 CZ PHE A 35 -4.853 13.309 -4.369 1.00 0.00 C ATOM 0 H PHE A 35 -8.154 12.039 -1.489 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.631 11.794 -3.027 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -9.441 12.342 -5.132 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.575 13.725 -4.064 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.235 11.092 -5.239 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.641 14.849 -3.275 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.802 11.407 -5.342 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.208 15.168 -3.377 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.783 13.450 -4.418 1.00 0.00 H new ATOM 523 N ILE A 36 -9.864 9.557 -3.819 1.00 0.00 N ATOM 524 CA ILE A 36 -9.481 8.177 -4.095 1.00 0.00 C ATOM 525 C ILE A 36 -8.701 8.074 -5.400 1.00 0.00 C ATOM 526 O ILE A 36 -9.082 8.664 -6.412 1.00 0.00 O ATOM 527 CB ILE A 36 -10.713 7.256 -4.171 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.535 7.359 -2.885 1.00 0.00 C ATOM 529 CG2 ILE A 36 -10.284 5.817 -4.418 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.785 6.910 -1.651 1.00 0.00 C ATOM 0 H ILE A 36 -10.825 9.787 -4.072 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.847 7.854 -3.270 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.337 7.577 -5.005 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.855 8.392 -2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.437 6.757 -2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.166 5.178 -4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.737 5.757 -5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.641 5.484 -3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.429 7.010 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.488 5.867 -1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.897 7.528 -1.520 1.00 0.00 H new ATOM 542 N TYR A 37 -7.608 7.320 -5.372 1.00 0.00 N ATOM 543 CA TYR A 37 -6.772 7.139 -6.553 1.00 0.00 C ATOM 544 C TYR A 37 -6.724 5.671 -6.966 1.00 0.00 C ATOM 545 O TYR A 37 -6.749 5.348 -8.153 1.00 0.00 O ATOM 546 CB TYR A 37 -5.357 7.653 -6.286 1.00 0.00 C ATOM 547 CG TYR A 37 -4.446 6.620 -5.660 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.731 6.080 -4.411 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.301 6.186 -6.316 1.00 0.00 C ATOM 550 CE1 TYR A 37 -3.901 5.138 -3.835 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.467 5.243 -5.748 1.00 0.00 C ATOM 552 CZ TYR A 37 -2.771 4.722 -4.507 1.00 0.00 C ATOM 553 OH TYR A 37 -1.942 3.783 -3.937 1.00 0.00 O ATOM 0 H TYR A 37 -7.280 6.824 -4.544 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.211 7.713 -7.369 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.919 7.990 -7.225 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.413 8.522 -5.630 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.616 6.402 -3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.059 6.593 -7.287 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.136 4.729 -2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.582 4.915 -6.272 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.192 3.599 -4.540 1.00 0.00 H new ATOM 563 N GLU A 38 -6.653 4.786 -5.976 1.00 0.00 N ATOM 564 CA GLU A 38 -6.600 3.353 -6.236 1.00 0.00 C ATOM 565 C GLU A 38 -5.929 3.067 -7.576 1.00 0.00 C ATOM 566 O GLU A 38 -6.396 2.233 -8.352 1.00 0.00 O ATOM 567 CB GLU A 38 -8.010 2.757 -6.223 1.00 0.00 C ATOM 568 CG GLU A 38 -8.965 3.431 -7.194 1.00 0.00 C ATOM 569 CD GLU A 38 -8.867 2.863 -8.596 1.00 0.00 C ATOM 570 OE1 GLU A 38 -9.097 1.647 -8.762 1.00 0.00 O ATOM 571 OE2 GLU A 38 -8.561 3.636 -9.529 1.00 0.00 O ATOM 0 H GLU A 38 -6.631 5.037 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.009 2.889 -5.447 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.949 1.696 -6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.418 2.832 -5.215 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.986 3.318 -6.831 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.753 4.500 -7.223 1.00 0.00 H new ATOM 578 N ARG A 39 -4.830 3.766 -7.841 1.00 0.00 N ATOM 579 CA ARG A 39 -4.094 3.590 -9.088 1.00 0.00 C ATOM 580 C ARG A 39 -2.799 2.818 -8.850 1.00 0.00 C ATOM 581 O ARG A 39 -2.322 2.722 -7.720 1.00 0.00 O ATOM 582 CB ARG A 39 -3.783 4.948 -9.717 1.00 0.00 C ATOM 583 CG ARG A 39 -4.850 5.429 -10.687 1.00 0.00 C ATOM 584 CD ARG A 39 -4.732 6.922 -10.949 1.00 0.00 C ATOM 585 NE ARG A 39 -5.855 7.431 -11.732 1.00 0.00 N ATOM 586 CZ ARG A 39 -7.048 7.706 -11.215 1.00 0.00 C ATOM 587 NH1 ARG A 39 -7.270 7.523 -9.921 1.00 0.00 N ATOM 588 NH2 ARG A 39 -8.020 8.165 -11.993 1.00 0.00 N ATOM 0 H ARG A 39 -4.430 4.459 -7.209 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.719 3.016 -9.772 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.664 5.687 -8.925 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.829 4.886 -10.241 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.760 4.885 -11.627 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.838 5.206 -10.283 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.682 7.454 -9.999 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.800 7.125 -11.477 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.716 7.584 -12.731 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.525 7.171 -9.321 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.186 7.735 -9.526 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.852 8.307 -12.989 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -8.935 8.376 -11.595 1.00 0.00 H new ATOM 602 N GLU A 40 -2.237 2.270 -9.923 1.00 0.00 N ATOM 603 CA GLU A 40 -0.999 1.506 -9.830 1.00 0.00 C ATOM 604 C GLU A 40 0.203 2.372 -10.195 1.00 0.00 C ATOM 605 O GLU A 40 1.053 1.969 -10.989 1.00 0.00 O ATOM 606 CB GLU A 40 -1.058 0.283 -10.748 1.00 0.00 C ATOM 607 CG GLU A 40 -1.279 0.630 -12.211 1.00 0.00 C ATOM 608 CD GLU A 40 0.021 0.780 -12.978 1.00 0.00 C ATOM 609 OE1 GLU A 40 0.882 -0.118 -12.866 1.00 0.00 O ATOM 610 OE2 GLU A 40 0.178 1.795 -13.688 1.00 0.00 O ATOM 0 H GLU A 40 -2.619 2.341 -10.866 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.885 1.172 -8.799 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.128 -0.277 -10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.861 -0.373 -10.414 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.884 -0.147 -12.678 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.846 1.559 -12.279 1.00 0.00 H new ATOM 617 N GLN A 41 0.266 3.564 -9.609 1.00 0.00 N ATOM 618 CA GLN A 41 1.363 4.488 -9.874 1.00 0.00 C ATOM 619 C GLN A 41 1.744 5.255 -8.612 1.00 0.00 C ATOM 620 O GLN A 41 1.058 5.175 -7.593 1.00 0.00 O ATOM 621 CB GLN A 41 0.977 5.467 -10.984 1.00 0.00 C ATOM 622 CG GLN A 41 -0.334 6.192 -10.726 1.00 0.00 C ATOM 623 CD GLN A 41 -0.132 7.558 -10.102 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.011 7.685 -8.883 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.095 8.591 -10.936 1.00 0.00 N ATOM 0 H GLN A 41 -0.429 3.912 -8.948 1.00 0.00 H new ATOM 0 HA GLN A 41 2.226 3.906 -10.198 1.00 0.00 H new ATOM 0 HB2 GLN A 41 1.773 6.203 -11.101 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.903 4.924 -11.926 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.875 6.302 -11.666 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.957 5.585 -10.069 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.200 8.440 -11.939 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.038 9.535 -10.573 1.00 0.00 H new ATOM 634 N LEU A 42 2.842 5.999 -8.688 1.00 0.00 N ATOM 635 CA LEU A 42 3.316 6.782 -7.551 1.00 0.00 C ATOM 636 C LEU A 42 3.426 8.259 -7.916 1.00 0.00 C ATOM 637 O LEU A 42 4.204 8.999 -7.315 1.00 0.00 O ATOM 638 CB LEU A 42 4.673 6.259 -7.077 1.00 0.00 C ATOM 639 CG LEU A 42 4.646 4.966 -6.261 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.933 4.181 -6.462 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.430 5.271 -4.785 1.00 0.00 C ATOM 0 H LEU A 42 3.421 6.077 -9.524 1.00 0.00 H new ATOM 0 HA LEU A 42 2.592 6.679 -6.743 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.304 6.100 -7.951 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.149 7.034 -6.477 1.00 0.00 H new ATOM 0 HG LEU A 42 3.814 4.355 -6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.896 3.264 -5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.046 3.931 -7.517 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.781 4.785 -6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.414 4.339 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.241 5.902 -4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.480 5.791 -4.656 1.00 0.00 H new ATOM 653 N GLU A 43 2.641 8.680 -8.902 1.00 0.00 N ATOM 654 CA GLU A 43 2.651 10.069 -9.345 1.00 0.00 C ATOM 655 C GLU A 43 1.278 10.709 -9.158 1.00 0.00 C ATOM 656 O GLU A 43 0.638 11.123 -10.124 1.00 0.00 O ATOM 657 CB GLU A 43 3.071 10.157 -10.813 1.00 0.00 C ATOM 658 CG GLU A 43 3.651 11.507 -11.201 1.00 0.00 C ATOM 659 CD GLU A 43 3.653 11.732 -12.700 1.00 0.00 C ATOM 660 OE1 GLU A 43 2.785 11.156 -13.389 1.00 0.00 O ATOM 661 OE2 GLU A 43 4.523 12.486 -13.185 1.00 0.00 O ATOM 0 H GLU A 43 1.991 8.080 -9.409 1.00 0.00 H new ATOM 0 HA GLU A 43 3.373 10.613 -8.736 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.809 9.382 -11.018 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.206 9.948 -11.443 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.075 12.297 -10.720 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.671 11.582 -10.825 1.00 0.00 H new ATOM 668 N ALA A 44 0.833 10.786 -7.908 1.00 0.00 N ATOM 669 CA ALA A 44 -0.463 11.376 -7.594 1.00 0.00 C ATOM 670 C ALA A 44 -0.383 12.899 -7.579 1.00 0.00 C ATOM 671 O ALA A 44 0.627 13.475 -7.172 1.00 0.00 O ATOM 672 CB ALA A 44 -0.967 10.859 -6.255 1.00 0.00 C ATOM 0 H ALA A 44 1.350 10.447 -7.097 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.167 11.083 -8.373 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.935 11.308 -6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.071 9.775 -6.299 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.256 11.124 -5.472 1.00 0.00 H new ATOM 678 N THR A 45 -1.454 13.548 -8.026 1.00 0.00 N ATOM 679 CA THR A 45 -1.504 15.004 -8.065 1.00 0.00 C ATOM 680 C THR A 45 -2.763 15.529 -7.384 1.00 0.00 C ATOM 681 O THR A 45 -3.877 15.125 -7.719 1.00 0.00 O ATOM 682 CB THR A 45 -1.461 15.528 -9.513 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.320 14.993 -10.194 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.405 17.048 -9.536 1.00 0.00 C ATOM 0 H THR A 45 -2.298 13.088 -8.366 1.00 0.00 H new ATOM 0 HA THR A 45 -0.627 15.365 -7.529 1.00 0.00 H new ATOM 0 HB THR A 45 -2.370 15.206 -10.020 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.301 15.329 -11.114 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.375 17.395 -10.569 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.289 17.452 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.511 17.387 -9.013 1.00 0.00 H new ATOM 692 N CYS A 46 -2.579 16.432 -6.427 1.00 0.00 N ATOM 693 CA CYS A 46 -3.699 17.014 -5.698 1.00 0.00 C ATOM 694 C CYS A 46 -4.520 17.929 -6.602 1.00 0.00 C ATOM 695 O CYS A 46 -3.984 18.754 -7.343 1.00 0.00 O ATOM 696 CB CYS A 46 -3.194 17.796 -4.484 1.00 0.00 C ATOM 697 SG CYS A 46 -4.518 18.513 -3.458 1.00 0.00 S ATOM 0 H CYS A 46 -1.664 16.777 -6.138 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.339 16.201 -5.356 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.588 17.134 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.541 18.598 -4.828 1.00 0.00 H new ATOM 0 HG CYS A 46 -4.036 19.488 -2.747 1.00 0.00 H new ATOM 702 N PRO A 47 -5.851 17.783 -6.540 1.00 0.00 N ATOM 703 CA PRO A 47 -6.774 18.588 -7.345 1.00 0.00 C ATOM 704 C PRO A 47 -6.816 20.045 -6.896 1.00 0.00 C ATOM 705 O PRO A 47 -7.566 20.851 -7.446 1.00 0.00 O ATOM 706 CB PRO A 47 -8.130 17.917 -7.109 1.00 0.00 C ATOM 707 CG PRO A 47 -7.996 17.250 -5.783 1.00 0.00 C ATOM 708 CD PRO A 47 -6.559 16.820 -5.679 1.00 0.00 C ATOM 0 HA PRO A 47 -6.476 18.622 -8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.938 18.648 -7.105 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.357 17.196 -7.894 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.259 17.932 -4.975 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.666 16.394 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.201 16.862 -4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.420 15.795 -6.024 1.00 0.00 H new ATOM 716 N GLN A 48 -6.006 20.374 -5.896 1.00 0.00 N ATOM 717 CA GLN A 48 -5.951 21.734 -5.373 1.00 0.00 C ATOM 718 C GLN A 48 -4.532 22.289 -5.447 1.00 0.00 C ATOM 719 O GLN A 48 -4.281 23.295 -6.111 1.00 0.00 O ATOM 720 CB GLN A 48 -6.451 21.769 -3.928 1.00 0.00 C ATOM 721 CG GLN A 48 -5.946 22.966 -3.138 1.00 0.00 C ATOM 722 CD GLN A 48 -6.910 23.395 -2.050 1.00 0.00 C ATOM 723 OE1 GLN A 48 -8.091 23.627 -2.307 1.00 0.00 O ATOM 724 NE2 GLN A 48 -6.409 23.503 -0.825 1.00 0.00 N ATOM 0 H GLN A 48 -5.379 19.718 -5.431 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.598 22.359 -5.988 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.541 21.779 -3.930 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.141 20.854 -3.423 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.983 22.721 -2.689 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.777 23.801 -3.818 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.423 23.301 -0.657 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.010 23.788 -0.052 1.00 0.00 H new ATOM 733 N CYS A 49 -3.607 21.627 -4.759 1.00 0.00 N ATOM 734 CA CYS A 49 -2.213 22.053 -4.745 1.00 0.00 C ATOM 735 C CYS A 49 -1.527 21.714 -6.065 1.00 0.00 C ATOM 736 O CYS A 49 -0.606 22.409 -6.495 1.00 0.00 O ATOM 737 CB CYS A 49 -1.467 21.390 -3.585 1.00 0.00 C ATOM 738 SG CYS A 49 -2.355 21.456 -1.996 1.00 0.00 S ATOM 0 H CYS A 49 -3.798 20.793 -4.204 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.191 23.135 -4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.275 20.347 -3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.497 21.873 -3.467 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.646 20.868 -1.078 1.00 0.00 H new ATOM 743 N HIS A 50 -1.984 20.642 -6.705 1.00 0.00 N ATOM 744 CA HIS A 50 -1.415 20.212 -7.978 1.00 0.00 C ATOM 745 C HIS A 50 0.064 19.869 -7.824 1.00 0.00 C ATOM 746 O HIS A 50 0.859 20.090 -8.737 1.00 0.00 O ATOM 747 CB HIS A 50 -1.591 21.303 -9.034 1.00 0.00 C ATOM 748 CG HIS A 50 -3.018 21.536 -9.423 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.633 22.766 -9.327 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.952 20.687 -9.913 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.884 22.664 -9.739 1.00 0.00 C ATOM 752 NE2 HIS A 50 -5.103 21.412 -10.101 1.00 0.00 N ATOM 0 H HIS A 50 -2.746 20.056 -6.364 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.945 19.316 -8.301 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.170 22.234 -8.656 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.020 21.032 -9.922 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.817 19.635 -10.118 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.605 23.467 -9.774 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.983 21.044 -10.461 1.00 0.00 H new ATOM 760 N GLN A 51 0.424 19.331 -6.663 1.00 0.00 N ATOM 761 CA GLN A 51 1.807 18.961 -6.390 1.00 0.00 C ATOM 762 C GLN A 51 1.974 17.445 -6.383 1.00 0.00 C ATOM 763 O GLN A 51 1.229 16.730 -5.712 1.00 0.00 O ATOM 764 CB GLN A 51 2.258 19.541 -5.048 1.00 0.00 C ATOM 765 CG GLN A 51 3.744 19.857 -4.990 1.00 0.00 C ATOM 766 CD GLN A 51 4.575 18.675 -4.532 1.00 0.00 C ATOM 767 OE1 GLN A 51 5.067 17.894 -5.348 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.735 18.536 -3.222 1.00 0.00 N ATOM 0 H GLN A 51 -0.223 19.142 -5.897 1.00 0.00 H new ATOM 0 HA GLN A 51 2.430 19.374 -7.184 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.693 20.451 -4.847 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.014 18.833 -4.256 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.083 20.174 -5.976 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.907 20.695 -4.312 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.309 19.207 -2.582 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.284 17.758 -2.855 1.00 0.00 H new ATOM 777 N THR A 52 2.956 16.958 -7.136 1.00 0.00 N ATOM 778 CA THR A 52 3.219 15.527 -7.218 1.00 0.00 C ATOM 779 C THR A 52 3.861 15.012 -5.935 1.00 0.00 C ATOM 780 O THR A 52 4.976 15.402 -5.587 1.00 0.00 O ATOM 781 CB THR A 52 4.137 15.192 -8.409 1.00 0.00 C ATOM 782 OG1 THR A 52 3.590 15.732 -9.617 1.00 0.00 O ATOM 783 CG2 THR A 52 4.310 13.688 -8.552 1.00 0.00 C ATOM 0 H THR A 52 3.582 17.535 -7.698 1.00 0.00 H new ATOM 0 HA THR A 52 2.256 15.036 -7.362 1.00 0.00 H new ATOM 0 HB THR A 52 5.114 15.638 -8.223 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.181 15.516 -10.369 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.962 13.476 -9.399 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.755 13.285 -7.642 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.338 13.224 -8.717 1.00 0.00 H new ATOM 791 N PHE A 53 3.151 14.133 -5.236 1.00 0.00 N ATOM 792 CA PHE A 53 3.653 13.564 -3.990 1.00 0.00 C ATOM 793 C PHE A 53 3.378 12.064 -3.928 1.00 0.00 C ATOM 794 O PHE A 53 2.320 11.597 -4.350 1.00 0.00 O ATOM 795 CB PHE A 53 3.008 14.261 -2.790 1.00 0.00 C ATOM 796 CG PHE A 53 1.595 13.824 -2.530 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.536 14.436 -3.180 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.327 12.800 -1.636 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.765 14.036 -2.942 1.00 0.00 C ATOM 800 CE2 PHE A 53 0.027 12.395 -1.394 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.020 13.013 -2.049 1.00 0.00 C ATOM 0 H PHE A 53 2.227 13.799 -5.510 1.00 0.00 H new ATOM 0 HA PHE A 53 4.731 13.721 -3.957 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.609 14.067 -1.902 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.022 15.338 -2.955 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.729 15.235 -3.881 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.142 12.313 -1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.582 14.523 -3.454 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.169 11.597 -0.694 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.036 12.697 -1.864 1.00 0.00 H new ATOM 811 N CYS A 54 4.339 11.314 -3.399 1.00 0.00 N ATOM 812 CA CYS A 54 4.204 9.868 -3.282 1.00 0.00 C ATOM 813 C CYS A 54 2.937 9.500 -2.515 1.00 0.00 C ATOM 814 O CYS A 54 2.520 10.216 -1.605 1.00 0.00 O ATOM 815 CB CYS A 54 5.428 9.275 -2.581 1.00 0.00 C ATOM 816 SG CYS A 54 5.535 7.459 -2.678 1.00 0.00 S ATOM 0 H CYS A 54 5.221 11.685 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 54 4.133 9.453 -4.287 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.328 9.705 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.412 9.572 -1.532 1.00 0.00 H new ATOM 0 HG CYS A 54 6.691 7.068 -2.229 1.00 0.00 H new ATOM 821 N VAL A 55 2.331 8.378 -2.889 1.00 0.00 N ATOM 822 CA VAL A 55 1.112 7.913 -2.236 1.00 0.00 C ATOM 823 C VAL A 55 1.435 7.019 -1.044 1.00 0.00 C ATOM 824 O VAL A 55 0.538 6.586 -0.320 1.00 0.00 O ATOM 825 CB VAL A 55 0.211 7.140 -3.215 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.152 8.010 -4.409 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.893 5.858 -3.668 1.00 0.00 C ATOM 0 H VAL A 55 2.664 7.774 -3.641 1.00 0.00 H new ATOM 0 HA VAL A 55 0.581 8.799 -1.889 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.710 6.872 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.789 7.446 -5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.684 8.897 -4.065 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.757 8.312 -4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.241 5.324 -4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.831 6.102 -4.167 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.096 5.228 -2.802 1.00 0.00 H new ATOM 837 N ARG A 56 2.720 6.746 -0.846 1.00 0.00 N ATOM 838 CA ARG A 56 3.161 5.903 0.258 1.00 0.00 C ATOM 839 C ARG A 56 3.777 6.743 1.373 1.00 0.00 C ATOM 840 O ARG A 56 3.184 6.911 2.439 1.00 0.00 O ATOM 841 CB ARG A 56 4.175 4.869 -0.236 1.00 0.00 C ATOM 842 CG ARG A 56 3.573 3.813 -1.148 1.00 0.00 C ATOM 843 CD ARG A 56 4.643 2.895 -1.719 1.00 0.00 C ATOM 844 NE ARG A 56 4.069 1.694 -2.321 1.00 0.00 N ATOM 845 CZ ARG A 56 4.767 0.592 -2.570 1.00 0.00 C ATOM 846 NH1 ARG A 56 6.058 0.538 -2.271 1.00 0.00 N ATOM 847 NH2 ARG A 56 4.174 -0.460 -3.120 1.00 0.00 N ATOM 0 H ARG A 56 3.474 7.097 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 56 2.289 5.385 0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.975 5.383 -0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.629 4.378 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.845 3.223 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.035 4.298 -1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.222 3.435 -2.468 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.335 2.608 -0.927 1.00 0.00 H new ATOM 0 HE ARG A 56 3.078 1.702 -2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.518 1.344 -1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.591 -0.310 -2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.181 -0.423 -3.352 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.711 -1.306 -3.311 1.00 0.00 H new ATOM 861 N CYS A 57 4.971 7.269 1.119 1.00 0.00 N ATOM 862 CA CYS A 57 5.669 8.092 2.100 1.00 0.00 C ATOM 863 C CYS A 57 5.027 9.472 2.207 1.00 0.00 C ATOM 864 O CYS A 57 5.312 10.231 3.134 1.00 0.00 O ATOM 865 CB CYS A 57 7.144 8.231 1.722 1.00 0.00 C ATOM 866 SG CYS A 57 7.424 8.775 0.006 1.00 0.00 S ATOM 0 H CYS A 57 5.475 7.140 0.242 1.00 0.00 H new ATOM 0 HA CYS A 57 5.594 7.600 3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.616 8.943 2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.639 7.272 1.873 1.00 0.00 H new ATOM 0 HG CYS A 57 6.609 8.145 -0.787 1.00 0.00 H new ATOM 871 N LYS A 58 4.159 9.791 1.253 1.00 0.00 N ATOM 872 CA LYS A 58 3.475 11.078 1.239 1.00 0.00 C ATOM 873 C LYS A 58 4.477 12.227 1.281 1.00 0.00 C ATOM 874 O LYS A 58 4.284 13.206 2.002 1.00 0.00 O ATOM 875 CB LYS A 58 2.515 11.182 2.427 1.00 0.00 C ATOM 876 CG LYS A 58 1.079 10.828 2.081 1.00 0.00 C ATOM 877 CD LYS A 58 0.953 9.381 1.634 1.00 0.00 C ATOM 878 CE LYS A 58 -0.488 8.900 1.700 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.208 9.125 0.416 1.00 0.00 N ATOM 0 H LYS A 58 3.913 9.175 0.479 1.00 0.00 H new ATOM 0 HA LYS A 58 2.906 11.148 0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.862 10.522 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.545 12.198 2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.442 10.998 2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.722 11.487 1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.325 9.281 0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.578 8.749 2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.505 7.838 1.945 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.008 9.421 2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.080 9.662 0.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.599 9.661 -0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.449 8.208 -0.012 1.00 0.00 H new ATOM 893 N ARG A 59 5.546 12.102 0.502 1.00 0.00 N ATOM 894 CA ARG A 59 6.578 13.131 0.450 1.00 0.00 C ATOM 895 C ARG A 59 6.741 13.666 -0.970 1.00 0.00 C ATOM 896 O ARG A 59 6.287 13.048 -1.932 1.00 0.00 O ATOM 897 CB ARG A 59 7.911 12.572 0.952 1.00 0.00 C ATOM 898 CG ARG A 59 8.790 12.008 -0.153 1.00 0.00 C ATOM 899 CD ARG A 59 10.154 11.595 0.377 1.00 0.00 C ATOM 900 NE ARG A 59 10.046 10.711 1.535 1.00 0.00 N ATOM 901 CZ ARG A 59 11.088 10.322 2.262 1.00 0.00 C ATOM 902 NH1 ARG A 59 12.308 10.737 1.952 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.909 9.517 3.301 1.00 0.00 N ATOM 0 H ARG A 59 5.720 11.299 -0.102 1.00 0.00 H new ATOM 0 HA ARG A 59 6.270 13.953 1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.455 13.362 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.714 11.788 1.684 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.299 11.147 -0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.914 12.754 -0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.713 11.092 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.721 12.485 0.651 1.00 0.00 H new ATOM 0 HE ARG A 59 9.120 10.374 1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.449 11.356 1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.106 10.437 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.971 9.196 3.542 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.709 9.219 3.859 1.00 0.00 H new ATOM 917 N GLN A 60 7.392 14.819 -1.091 1.00 0.00 N ATOM 918 CA GLN A 60 7.613 15.437 -2.393 1.00 0.00 C ATOM 919 C GLN A 60 8.266 14.454 -3.359 1.00 0.00 C ATOM 920 O GLN A 60 9.443 14.120 -3.218 1.00 0.00 O ATOM 921 CB GLN A 60 8.487 16.684 -2.247 1.00 0.00 C ATOM 922 CG GLN A 60 8.244 17.727 -3.326 1.00 0.00 C ATOM 923 CD GLN A 60 9.006 19.014 -3.076 1.00 0.00 C ATOM 924 OE1 GLN A 60 8.413 20.053 -2.786 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.327 18.951 -3.187 1.00 0.00 N ATOM 0 H GLN A 60 7.775 15.343 -0.304 1.00 0.00 H new ATOM 0 HA GLN A 60 6.644 15.727 -2.799 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.304 17.134 -1.271 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.536 16.387 -2.270 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.536 17.318 -4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.178 17.946 -3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.777 18.068 -3.429 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.892 19.785 -3.030 1.00 0.00 H new ATOM 934 N TRP A 61 7.496 13.994 -4.338 1.00 0.00 N ATOM 935 CA TRP A 61 8.000 13.049 -5.327 1.00 0.00 C ATOM 936 C TRP A 61 9.326 13.525 -5.909 1.00 0.00 C ATOM 937 O TRP A 61 9.673 14.701 -5.804 1.00 0.00 O ATOM 938 CB TRP A 61 6.977 12.857 -6.448 1.00 0.00 C ATOM 939 CG TRP A 61 7.329 11.745 -7.389 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.626 11.858 -8.717 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.417 10.351 -7.074 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.894 10.619 -9.247 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.774 9.678 -8.259 1.00 0.00 C ATOM 944 CE3 TRP A 61 7.233 9.606 -5.906 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.947 8.297 -8.307 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.405 8.236 -5.955 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.760 7.593 -7.149 1.00 0.00 C ATOM 0 H TRP A 61 6.520 14.260 -4.468 1.00 0.00 H new ATOM 0 HA TRP A 61 8.165 12.094 -4.828 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.000 12.656 -6.008 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.888 13.786 -7.012 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.647 12.786 -9.270 1.00 0.00 H new ATOM 0 HE1 TRP A 61 8.142 10.431 -10.218 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.961 10.093 -4.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 8.219 7.799 -9.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.264 7.651 -5.058 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.888 6.521 -7.155 1.00 0.00 H new ATOM 958 N GLU A 62 10.063 12.605 -6.523 1.00 0.00 N ATOM 959 CA GLU A 62 11.352 12.933 -7.121 1.00 0.00 C ATOM 960 C GLU A 62 11.696 11.957 -8.242 1.00 0.00 C ATOM 961 O GLU A 62 11.489 10.751 -8.114 1.00 0.00 O ATOM 962 CB GLU A 62 12.452 12.914 -6.058 1.00 0.00 C ATOM 963 CG GLU A 62 13.817 13.324 -6.586 1.00 0.00 C ATOM 964 CD GLU A 62 14.067 14.814 -6.461 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.749 15.382 -5.396 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.581 15.412 -7.430 1.00 0.00 O ATOM 0 H GLU A 62 9.790 11.627 -6.619 1.00 0.00 H new ATOM 0 HA GLU A 62 11.283 13.935 -7.544 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.171 13.583 -5.244 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.521 11.911 -5.637 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.591 12.783 -6.042 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.900 13.032 -7.633 1.00 0.00 H new ATOM 973 N GLU A 63 12.223 12.488 -9.341 1.00 0.00 N ATOM 974 CA GLU A 63 12.595 11.664 -10.485 1.00 0.00 C ATOM 975 C GLU A 63 13.383 10.436 -10.038 1.00 0.00 C ATOM 976 O GLU A 63 13.215 9.346 -10.584 1.00 0.00 O ATOM 977 CB GLU A 63 13.421 12.479 -11.482 1.00 0.00 C ATOM 978 CG GLU A 63 12.631 13.577 -12.174 1.00 0.00 C ATOM 979 CD GLU A 63 13.444 14.307 -13.225 1.00 0.00 C ATOM 980 OE1 GLU A 63 14.230 13.645 -13.934 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.294 15.542 -13.338 1.00 0.00 O ATOM 0 H GLU A 63 12.402 13.485 -9.463 1.00 0.00 H new ATOM 0 HA GLU A 63 11.679 11.329 -10.972 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.267 12.926 -10.960 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.830 11.807 -12.236 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.746 13.144 -12.641 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.281 14.292 -11.429 1.00 0.00 H new ATOM 988 N GLN A 64 14.243 10.623 -9.042 1.00 0.00 N ATOM 989 CA GLN A 64 15.058 9.531 -8.523 1.00 0.00 C ATOM 990 C GLN A 64 14.186 8.465 -7.867 1.00 0.00 C ATOM 991 O GLN A 64 14.489 7.273 -7.933 1.00 0.00 O ATOM 992 CB GLN A 64 16.078 10.063 -7.515 1.00 0.00 C ATOM 993 CG GLN A 64 17.001 11.127 -8.087 1.00 0.00 C ATOM 994 CD GLN A 64 17.859 10.605 -9.223 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.410 9.507 -9.146 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.977 11.392 -10.286 1.00 0.00 N ATOM 0 H GLN A 64 14.393 11.519 -8.579 1.00 0.00 H new ATOM 0 HA GLN A 64 15.588 9.077 -9.360 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.547 10.477 -6.658 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.680 9.232 -7.146 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.404 11.967 -8.443 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.646 11.507 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.503 12.295 -10.307 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.542 11.094 -11.081 1.00 0.00 H new ATOM 1005 N HIS A 65 13.102 8.901 -7.233 1.00 0.00 N ATOM 1006 CA HIS A 65 12.185 7.984 -6.565 1.00 0.00 C ATOM 1007 C HIS A 65 11.560 7.017 -7.566 1.00 0.00 C ATOM 1008 O HIS A 65 11.305 5.856 -7.244 1.00 0.00 O ATOM 1009 CB HIS A 65 11.089 8.764 -5.839 1.00 0.00 C ATOM 1010 CG HIS A 65 10.472 8.011 -4.701 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.449 6.634 -4.635 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.854 8.450 -3.580 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.842 6.259 -3.523 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.472 7.342 -2.864 1.00 0.00 N ATOM 0 H HIS A 65 12.837 9.884 -7.168 1.00 0.00 H new ATOM 0 HA HIS A 65 12.754 7.407 -5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.507 9.697 -5.462 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.310 9.030 -6.553 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.840 6.003 -5.335 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.691 9.480 -3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.676 5.240 -3.207 1.00 0.00 H new ATOM 1022 N ARG A 66 11.316 7.503 -8.778 1.00 0.00 N ATOM 1023 CA ARG A 66 10.718 6.681 -9.824 1.00 0.00 C ATOM 1024 C ARG A 66 11.467 5.360 -9.972 1.00 0.00 C ATOM 1025 O ARG A 66 12.674 5.342 -10.211 1.00 0.00 O ATOM 1026 CB ARG A 66 10.721 7.433 -11.157 1.00 0.00 C ATOM 1027 CG ARG A 66 9.624 8.480 -11.268 1.00 0.00 C ATOM 1028 CD ARG A 66 8.319 7.868 -11.752 1.00 0.00 C ATOM 1029 NE ARG A 66 8.438 7.320 -13.100 1.00 0.00 N ATOM 1030 CZ ARG A 66 7.401 6.907 -13.820 1.00 0.00 C ATOM 1031 NH1 ARG A 66 6.174 6.980 -13.323 1.00 0.00 N ATOM 1032 NH2 ARG A 66 7.590 6.420 -15.040 1.00 0.00 N ATOM 0 H ARG A 66 11.523 8.461 -9.060 1.00 0.00 H new ATOM 0 HA ARG A 66 9.689 6.465 -9.538 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.689 7.917 -11.289 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.610 6.715 -11.970 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.469 8.951 -10.297 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.937 9.265 -11.956 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.012 7.079 -11.066 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.536 8.626 -11.737 1.00 0.00 H new ATOM 0 HE ARG A 66 9.369 7.250 -13.512 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.025 7.354 -12.386 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.379 6.662 -13.878 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.532 6.362 -15.426 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.793 6.103 -15.592 1.00 0.00 H new ATOM 1046 N GLY A 67 10.742 4.255 -9.828 1.00 0.00 N ATOM 1047 CA GLY A 67 11.354 2.945 -9.948 1.00 0.00 C ATOM 1048 C GLY A 67 11.790 2.384 -8.609 1.00 0.00 C ATOM 1049 O GLY A 67 11.784 1.169 -8.406 1.00 0.00 O ATOM 0 H GLY A 67 9.741 4.244 -9.630 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.647 2.258 -10.413 1.00 0.00 H new ATOM 0 HA3 GLY A 67 12.218 3.010 -10.610 1.00 0.00 H new ATOM 1053 N ARG A 68 12.170 3.269 -7.693 1.00 0.00 N ATOM 1054 CA ARG A 68 12.613 2.854 -6.367 1.00 0.00 C ATOM 1055 C ARG A 68 11.476 2.961 -5.356 1.00 0.00 C ATOM 1056 O ARG A 68 10.360 3.350 -5.700 1.00 0.00 O ATOM 1057 CB ARG A 68 13.797 3.709 -5.912 1.00 0.00 C ATOM 1058 CG ARG A 68 14.974 3.681 -6.874 1.00 0.00 C ATOM 1059 CD ARG A 68 16.010 4.736 -6.518 1.00 0.00 C ATOM 1060 NE ARG A 68 17.313 4.446 -7.110 1.00 0.00 N ATOM 1061 CZ ARG A 68 17.571 4.559 -8.408 1.00 0.00 C ATOM 1062 NH1 ARG A 68 16.622 4.954 -9.245 1.00 0.00 N ATOM 1063 NH2 ARG A 68 18.782 4.277 -8.871 1.00 0.00 N ATOM 0 H ARG A 68 12.180 4.278 -7.845 1.00 0.00 H new ATOM 0 HA ARG A 68 12.927 1.812 -6.425 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.464 4.740 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.130 3.362 -4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 68 15.437 2.694 -6.856 1.00 0.00 H new ATOM 0 HG3 ARG A 68 14.618 3.847 -7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.666 5.712 -6.860 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.109 4.795 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 68 18.066 4.140 -6.493 1.00 0.00 H new ATOM 0 HH11 ARG A 68 15.690 5.172 -8.893 1.00 0.00 H new ATOM 0 HH12 ARG A 68 16.824 5.040 -10.241 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.515 3.973 -8.230 1.00 0.00 H new ATOM 0 HH22 ARG A 68 18.980 4.364 -9.868 1.00 0.00 H new ATOM 1077 N SER A 69 11.767 2.613 -4.107 1.00 0.00 N ATOM 1078 CA SER A 69 10.769 2.665 -3.045 1.00 0.00 C ATOM 1079 C SER A 69 11.106 3.758 -2.036 1.00 0.00 C ATOM 1080 O SER A 69 12.191 4.339 -2.070 1.00 0.00 O ATOM 1081 CB SER A 69 10.675 1.313 -2.337 1.00 0.00 C ATOM 1082 OG SER A 69 10.312 0.286 -3.244 1.00 0.00 O ATOM 0 H SER A 69 12.687 2.292 -3.805 1.00 0.00 H new ATOM 0 HA SER A 69 9.805 2.897 -3.498 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.633 1.073 -1.876 1.00 0.00 H new ATOM 0 HB3 SER A 69 9.940 1.370 -1.534 1.00 0.00 H new ATOM 0 HG SER A 69 10.260 -0.569 -2.767 1.00 0.00 H new ATOM 1088 N CYS A 70 10.167 4.034 -1.137 1.00 0.00 N ATOM 1089 CA CYS A 70 10.361 5.058 -0.117 1.00 0.00 C ATOM 1090 C CYS A 70 11.644 4.804 0.670 1.00 0.00 C ATOM 1091 O CYS A 70 12.325 5.742 1.084 1.00 0.00 O ATOM 1092 CB CYS A 70 9.164 5.093 0.835 1.00 0.00 C ATOM 1093 SG CYS A 70 7.559 5.311 0.003 1.00 0.00 S ATOM 0 H CYS A 70 9.264 3.562 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 70 10.446 6.023 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 70 9.141 4.166 1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.305 5.905 1.549 1.00 0.00 H new ATOM 0 HG CYS A 70 7.335 6.578 -0.182 1.00 0.00 H new ATOM 1098 N GLU A 71 11.966 3.530 0.872 1.00 0.00 N ATOM 1099 CA GLU A 71 13.166 3.154 1.610 1.00 0.00 C ATOM 1100 C GLU A 71 14.422 3.462 0.800 1.00 0.00 C ATOM 1101 O GLU A 71 15.233 4.303 1.187 1.00 0.00 O ATOM 1102 CB GLU A 71 13.127 1.666 1.966 1.00 0.00 C ATOM 1103 CG GLU A 71 14.318 1.206 2.790 1.00 0.00 C ATOM 1104 CD GLU A 71 14.148 -0.202 3.326 1.00 0.00 C ATOM 1105 OE1 GLU A 71 14.452 -1.160 2.586 1.00 0.00 O ATOM 1106 OE2 GLU A 71 13.710 -0.345 4.487 1.00 0.00 O ATOM 0 H GLU A 71 11.413 2.742 0.535 1.00 0.00 H new ATOM 0 HA GLU A 71 13.195 3.740 2.529 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.211 1.457 2.519 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.085 1.082 1.047 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.218 1.251 2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.465 1.893 3.624 1.00 0.00 H new ATOM 1113 N ASP A 72 14.575 2.774 -0.327 1.00 0.00 N ATOM 1114 CA ASP A 72 15.731 2.974 -1.193 1.00 0.00 C ATOM 1115 C ASP A 72 15.907 4.451 -1.532 1.00 0.00 C ATOM 1116 O ASP A 72 17.019 4.978 -1.498 1.00 0.00 O ATOM 1117 CB ASP A 72 15.579 2.157 -2.478 1.00 0.00 C ATOM 1118 CG ASP A 72 16.189 0.774 -2.360 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.618 -0.066 -1.633 1.00 0.00 O ATOM 1120 OD2 ASP A 72 17.236 0.532 -2.995 1.00 0.00 O ATOM 0 H ASP A 72 13.913 2.074 -0.662 1.00 0.00 H new ATOM 0 HA ASP A 72 16.618 2.635 -0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.521 2.065 -2.723 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.052 2.690 -3.302 1.00 0.00 H new ATOM 1125 N PHE A 73 14.803 5.113 -1.861 1.00 0.00 N ATOM 1126 CA PHE A 73 14.836 6.529 -2.209 1.00 0.00 C ATOM 1127 C PHE A 73 15.523 7.342 -1.116 1.00 0.00 C ATOM 1128 O PHE A 73 16.477 8.073 -1.379 1.00 0.00 O ATOM 1129 CB PHE A 73 13.417 7.054 -2.434 1.00 0.00 C ATOM 1130 CG PHE A 73 13.363 8.520 -2.753 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.788 8.991 -3.985 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.888 9.429 -1.821 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.740 10.340 -4.281 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.838 10.779 -2.111 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.263 11.235 -3.343 1.00 0.00 C ATOM 0 H PHE A 73 13.875 4.692 -1.894 1.00 0.00 H new ATOM 0 HA PHE A 73 15.407 6.637 -3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.957 6.496 -3.249 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.822 6.863 -1.541 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.161 8.296 -4.722 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.553 9.078 -0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.075 10.694 -5.245 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.467 11.477 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.223 12.289 -3.573 1.00 0.00 H new ATOM 1145 N GLN A 74 15.031 7.207 0.111 1.00 0.00 N ATOM 1146 CA GLN A 74 15.596 7.930 1.244 1.00 0.00 C ATOM 1147 C GLN A 74 17.115 7.797 1.271 1.00 0.00 C ATOM 1148 O GLN A 74 17.833 8.792 1.362 1.00 0.00 O ATOM 1149 CB GLN A 74 15.004 7.410 2.555 1.00 0.00 C ATOM 1150 CG GLN A 74 15.665 7.991 3.795 1.00 0.00 C ATOM 1151 CD GLN A 74 14.747 7.988 5.001 1.00 0.00 C ATOM 1152 OE1 GLN A 74 13.614 7.510 4.933 1.00 0.00 O ATOM 1153 NE2 GLN A 74 15.232 8.523 6.116 1.00 0.00 N ATOM 0 H GLN A 74 14.243 6.604 0.346 1.00 0.00 H new ATOM 0 HA GLN A 74 15.343 8.984 1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.939 7.641 2.580 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.096 6.324 2.580 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.563 7.418 4.025 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.983 9.013 3.588 1.00 0.00 H new ATOM 0 HE21 GLN A 74 16.177 8.908 6.128 1.00 0.00 H new ATOM 0 HE22 GLN A 74 14.660 8.549 6.960 1.00 0.00 H new ATOM 1162 N ASN A 75 17.598 6.561 1.192 1.00 0.00 N ATOM 1163 CA ASN A 75 19.032 6.299 1.208 1.00 0.00 C ATOM 1164 C ASN A 75 19.749 7.125 0.145 1.00 0.00 C ATOM 1165 O ASN A 75 20.885 7.556 0.340 1.00 0.00 O ATOM 1166 CB ASN A 75 19.302 4.810 0.981 1.00 0.00 C ATOM 1167 CG ASN A 75 18.861 3.957 2.155 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.568 3.846 3.157 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.687 3.348 2.036 1.00 0.00 N ATOM 0 H ASN A 75 17.017 5.726 1.116 1.00 0.00 H new ATOM 0 HA ASN A 75 19.417 6.587 2.186 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.781 4.482 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.367 4.659 0.806 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.338 2.760 2.793 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.134 3.468 1.187 1.00 0.00 H new ATOM 1176 N TRP A 76 19.077 7.341 -0.980 1.00 0.00 N ATOM 1177 CA TRP A 76 19.649 8.116 -2.075 1.00 0.00 C ATOM 1178 C TRP A 76 19.722 9.595 -1.715 1.00 0.00 C ATOM 1179 O TRP A 76 20.612 10.313 -2.172 1.00 0.00 O ATOM 1180 CB TRP A 76 18.821 7.928 -3.348 1.00 0.00 C ATOM 1181 CG TRP A 76 19.305 8.757 -4.499 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.954 8.311 -5.614 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.178 10.175 -4.646 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.239 9.366 -6.446 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.773 10.521 -5.875 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.620 11.187 -3.860 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.824 11.835 -6.334 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.671 12.490 -4.317 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.270 12.805 -5.544 1.00 0.00 C ATOM 0 H TRP A 76 18.136 6.991 -1.158 1.00 0.00 H new ATOM 0 HA TRP A 76 20.662 7.754 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.840 6.876 -3.634 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.782 8.182 -3.138 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.206 7.280 -5.813 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.720 9.300 -7.343 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.157 10.955 -2.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.284 12.080 -7.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.242 13.279 -3.718 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.295 13.834 -5.872 1.00 0.00 H new ATOM 1200 N LYS A 77 18.780 10.047 -0.894 1.00 0.00 N ATOM 1201 CA LYS A 77 18.738 11.441 -0.471 1.00 0.00 C ATOM 1202 C LYS A 77 19.882 11.754 0.489 1.00 0.00 C ATOM 1203 O LYS A 77 20.559 12.773 0.352 1.00 0.00 O ATOM 1204 CB LYS A 77 17.398 11.752 0.199 1.00 0.00 C ATOM 1205 CG LYS A 77 16.195 11.454 -0.679 1.00 0.00 C ATOM 1206 CD LYS A 77 16.080 12.447 -1.824 1.00 0.00 C ATOM 1207 CE LYS A 77 15.693 13.830 -1.324 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.907 14.586 -2.339 1.00 0.00 N ATOM 0 H LYS A 77 18.035 9.467 -0.508 1.00 0.00 H new ATOM 0 HA LYS A 77 18.849 12.066 -1.357 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.318 11.173 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.379 12.804 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.277 10.444 -1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.287 11.485 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 77 17.030 12.503 -2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.336 12.096 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.109 13.735 -0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.593 14.390 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.662 15.523 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.474 14.699 -3.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 14.035 14.064 -2.562 1.00 0.00 H new ATOM 1222 N ARG A 78 20.094 10.870 1.458 1.00 0.00 N ATOM 1223 CA ARG A 78 21.156 11.052 2.440 1.00 0.00 C ATOM 1224 C ARG A 78 22.528 10.973 1.776 1.00 0.00 C ATOM 1225 O ARG A 78 23.473 11.639 2.200 1.00 0.00 O ATOM 1226 CB ARG A 78 21.049 9.995 3.540 1.00 0.00 C ATOM 1227 CG ARG A 78 21.495 8.610 3.100 1.00 0.00 C ATOM 1228 CD ARG A 78 21.688 7.683 4.290 1.00 0.00 C ATOM 1229 NE ARG A 78 22.902 7.999 5.039 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.373 7.245 6.026 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.737 6.137 6.381 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.484 7.599 6.660 1.00 0.00 N ATOM 0 H ARG A 78 19.544 10.020 1.584 1.00 0.00 H new ATOM 0 HA ARG A 78 21.041 12.041 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.652 10.308 4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.016 9.943 3.883 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.753 8.186 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.428 8.687 2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.825 7.757 4.951 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.735 6.651 3.942 1.00 0.00 H new ATOM 0 HE ARG A 78 23.416 8.844 4.791 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.883 5.861 5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 78 23.102 5.560 7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.976 8.450 6.389 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.845 7.020 7.418 1.00 0.00 H new ATOM 1246 N MET A 79 22.630 10.156 0.733 1.00 0.00 N ATOM 1247 CA MET A 79 23.886 9.991 0.011 1.00 0.00 C ATOM 1248 C MET A 79 24.105 11.141 -0.967 1.00 0.00 C ATOM 1249 O MET A 79 25.158 11.777 -0.965 1.00 0.00 O ATOM 1250 CB MET A 79 23.897 8.658 -0.740 1.00 0.00 C ATOM 1251 CG MET A 79 23.961 7.446 0.175 1.00 0.00 C ATOM 1252 SD MET A 79 24.166 5.901 -0.733 1.00 0.00 S ATOM 1253 CE MET A 79 22.848 6.040 -1.938 1.00 0.00 C ATOM 0 H MET A 79 21.858 9.598 0.369 1.00 0.00 H new ATOM 0 HA MET A 79 24.698 9.996 0.738 1.00 0.00 H new ATOM 0 HB2 MET A 79 23.001 8.590 -1.357 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.752 8.638 -1.416 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.790 7.566 0.873 1.00 0.00 H new ATOM 0 HG3 MET A 79 23.049 7.396 0.769 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.764 5.107 -2.494 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.907 6.244 -1.426 1.00 0.00 H new ATOM 0 HE3 MET A 79 23.070 6.855 -2.627 1.00 0.00 H new ATOM 1263 N ASN A 80 23.104 11.401 -1.801 1.00 0.00 N ATOM 1264 CA ASN A 80 23.189 12.474 -2.785 1.00 0.00 C ATOM 1265 C ASN A 80 23.075 13.839 -2.113 1.00 0.00 C ATOM 1266 O ASN A 80 23.986 14.663 -2.199 1.00 0.00 O ATOM 1267 CB ASN A 80 22.089 12.318 -3.837 1.00 0.00 C ATOM 1268 CG ASN A 80 22.369 11.183 -4.803 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.777 11.409 -5.942 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.151 9.954 -4.350 1.00 0.00 N ATOM 0 H ASN A 80 22.225 10.884 -1.815 1.00 0.00 H new ATOM 0 HA ASN A 80 24.161 12.409 -3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 80 21.136 12.140 -3.339 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.988 13.249 -4.394 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.322 9.150 -4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.812 9.814 -3.398 1.00 0.00 H new ATOM 1277 N SER A 81 21.950 14.071 -1.444 1.00 0.00 N ATOM 1278 CA SER A 81 21.716 15.337 -0.760 1.00 0.00 C ATOM 1279 C SER A 81 22.413 15.359 0.597 1.00 0.00 C ATOM 1280 O SER A 81 21.850 15.820 1.589 1.00 0.00 O ATOM 1281 CB SER A 81 20.215 15.573 -0.579 1.00 0.00 C ATOM 1282 OG SER A 81 19.937 16.943 -0.351 1.00 0.00 O ATOM 0 H SER A 81 21.187 13.399 -1.361 1.00 0.00 H new ATOM 0 HA SER A 81 22.131 16.136 -1.375 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.681 15.233 -1.466 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.849 14.980 0.259 1.00 0.00 H new ATOM 0 HG SER A 81 20.434 17.251 0.436 1.00 0.00 H new