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 162:sc= -0.973! USER MOD Set 1.2: A 57 CYS SG : rot -43:sc= -1.73 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -1.84 K(o=-5,f=-7.3!) USER MOD Set 1.4: A 70 CYS SG : rot -83:sc= -0.507 USER MOD Set 2.1: A 28 CYS SG : rot 103:sc= 1.04 USER MOD Set 2.2: A 31 CYS SG : rot 110:sc= -2.11 USER MOD Set 2.3: A 46 CYS SG : rot -157:sc= -1.87 USER MOD Set 2.4: A 48 GLN : amide:sc= -5.14! C(o=-9.4!,f=-7.4!) USER MOD Set 2.5: A 49 CYS SG : rot 180:sc= -1.36 USER MOD Single : A 24 LYS NZ :NH3+ -146:sc= 0.109 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 67:sc= 1.09 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.17) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HD1:sc= -0.0147 X(o=-0.015,f=-0.0016) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -171:sc= 0.396 (180deg=0.298) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0932 K(o=-0.093,f=-1) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -1.01 K(o=-1,f=0.14) USER MOD Single : A 75 ASN : amide:sc= 0.528 K(o=0.53,f=-0.015) USER MOD Single : A 77 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0987) USER MOD Single : A 79 MET CE :methyl -178:sc= -0.648 (180deg=-0.736) USER MOD Single : A 80 ASN : amide:sc= -8.48! C(o=-8.5!,f=-8.2!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.371 1.709 -1.191 1.00 0.00 N ATOM 320 CA PRO A 23 -10.182 1.350 -1.970 1.00 0.00 C ATOM 321 C PRO A 23 -8.890 1.798 -1.295 1.00 0.00 C ATOM 322 O PRO A 23 -8.288 1.050 -0.524 1.00 0.00 O ATOM 323 CB PRO A 23 -10.383 2.099 -3.289 1.00 0.00 C ATOM 324 CG PRO A 23 -11.260 3.252 -2.941 1.00 0.00 C ATOM 325 CD PRO A 23 -12.163 2.768 -1.840 1.00 0.00 C ATOM 0 HA PRO A 23 -10.082 0.271 -2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.432 2.436 -3.702 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.848 1.460 -4.040 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.669 4.107 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.839 3.577 -3.806 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.412 3.568 -1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.104 2.383 -2.232 1.00 0.00 H new ATOM 333 N LYS A 24 -8.469 3.024 -1.588 1.00 0.00 N ATOM 334 CA LYS A 24 -7.249 3.573 -1.008 1.00 0.00 C ATOM 335 C LYS A 24 -7.347 5.089 -0.869 1.00 0.00 C ATOM 336 O LYS A 24 -7.352 5.814 -1.864 1.00 0.00 O ATOM 337 CB LYS A 24 -6.040 3.206 -1.872 1.00 0.00 C ATOM 338 CG LYS A 24 -4.793 2.882 -1.067 1.00 0.00 C ATOM 339 CD LYS A 24 -4.496 3.962 -0.040 1.00 0.00 C ATOM 340 CE LYS A 24 -3.563 5.024 -0.601 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.146 4.567 -0.613 1.00 0.00 N ATOM 0 H LYS A 24 -8.955 3.656 -2.224 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.122 3.143 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.295 2.347 -2.493 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.822 4.034 -2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.923 1.925 -0.562 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.942 2.775 -1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.428 4.428 0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.045 3.511 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.871 5.279 -1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.647 5.933 -0.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.519 5.377 -0.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.007 3.849 0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.922 4.156 -1.542 1.00 0.00 H new ATOM 355 N PHE A 25 -7.424 5.561 0.370 1.00 0.00 N ATOM 356 CA PHE A 25 -7.521 6.991 0.639 1.00 0.00 C ATOM 357 C PHE A 25 -6.180 7.681 0.404 1.00 0.00 C ATOM 358 O PHE A 25 -5.243 7.525 1.189 1.00 0.00 O ATOM 359 CB PHE A 25 -7.986 7.231 2.077 1.00 0.00 C ATOM 360 CG PHE A 25 -8.626 8.574 2.283 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.750 8.939 1.560 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.104 9.471 3.201 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.342 10.173 1.748 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.692 10.707 3.393 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.811 11.059 2.665 1.00 0.00 C ATOM 0 H PHE A 25 -7.421 4.974 1.204 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.253 7.415 -0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.696 6.452 2.356 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.131 7.138 2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.168 8.251 0.841 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.228 9.201 3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.219 10.445 1.179 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.276 11.397 4.112 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.270 12.025 2.812 1.00 0.00 H new ATOM 375 N LEU A 26 -6.095 8.443 -0.680 1.00 0.00 N ATOM 376 CA LEU A 26 -4.870 9.157 -1.020 1.00 0.00 C ATOM 377 C LEU A 26 -5.086 10.666 -0.968 1.00 0.00 C ATOM 378 O LEU A 26 -5.915 11.209 -1.697 1.00 0.00 O ATOM 379 CB LEU A 26 -4.387 8.748 -2.413 1.00 0.00 C ATOM 380 CG LEU A 26 -3.164 9.495 -2.946 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.576 10.824 -3.559 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.145 9.711 -1.836 1.00 0.00 C ATOM 0 H LEU A 26 -6.861 8.582 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.109 8.892 -0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.159 7.682 -2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.208 8.888 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.701 8.887 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.693 11.342 -3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.268 10.646 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.063 11.438 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.281 10.244 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.597 10.298 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.826 8.746 -1.442 1.00 0.00 H new ATOM 394 N TRP A 27 -4.335 11.336 -0.102 1.00 0.00 N ATOM 395 CA TRP A 27 -4.443 12.783 0.044 1.00 0.00 C ATOM 396 C TRP A 27 -3.088 13.400 0.373 1.00 0.00 C ATOM 397 O TRP A 27 -2.138 12.693 0.708 1.00 0.00 O ATOM 398 CB TRP A 27 -5.455 13.132 1.137 1.00 0.00 C ATOM 399 CG TRP A 27 -5.023 12.700 2.505 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.922 11.956 2.821 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.684 12.986 3.743 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.860 11.761 4.180 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.929 12.384 4.768 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.840 13.694 4.084 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.294 12.468 6.109 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.201 13.776 5.416 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.430 13.167 6.415 1.00 0.00 C ATOM 0 H TRP A 27 -3.645 10.901 0.510 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.787 13.194 -0.905 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.620 14.209 1.139 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.411 12.664 0.901 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.205 11.577 2.108 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.136 11.237 4.671 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.440 14.168 3.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.702 11.998 6.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.093 14.319 5.691 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.738 13.251 7.447 1.00 0.00 H new ATOM 418 N CYS A 28 -3.006 14.723 0.274 1.00 0.00 N ATOM 419 CA CYS A 28 -1.767 15.436 0.561 1.00 0.00 C ATOM 420 C CYS A 28 -1.292 15.151 1.983 1.00 0.00 C ATOM 421 O CYS A 28 -1.930 14.403 2.723 1.00 0.00 O ATOM 422 CB CYS A 28 -1.963 16.941 0.369 1.00 0.00 C ATOM 423 SG CYS A 28 -1.722 17.509 -1.345 1.00 0.00 S ATOM 0 H CYS A 28 -3.783 15.323 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.006 15.084 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.969 17.210 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.267 17.473 1.018 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.879 17.723 -1.898 1.00 0.00 H new ATOM 428 N ALA A 29 -0.169 15.754 2.358 1.00 0.00 N ATOM 429 CA ALA A 29 0.390 15.568 3.691 1.00 0.00 C ATOM 430 C ALA A 29 0.197 16.816 4.547 1.00 0.00 C ATOM 431 O ALA A 29 0.384 16.780 5.762 1.00 0.00 O ATOM 432 CB ALA A 29 1.867 15.213 3.600 1.00 0.00 C ATOM 0 H ALA A 29 0.372 16.376 1.757 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.142 14.745 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.271 15.077 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.985 14.290 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.404 16.018 3.098 1.00 0.00 H new ATOM 438 N GLN A 30 -0.179 17.917 3.903 1.00 0.00 N ATOM 439 CA GLN A 30 -0.396 19.175 4.606 1.00 0.00 C ATOM 440 C GLN A 30 -1.864 19.584 4.549 1.00 0.00 C ATOM 441 O GLN A 30 -2.500 19.799 5.582 1.00 0.00 O ATOM 442 CB GLN A 30 0.477 20.278 4.003 1.00 0.00 C ATOM 443 CG GLN A 30 1.968 20.007 4.122 1.00 0.00 C ATOM 444 CD GLN A 30 2.802 20.954 3.283 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.217 20.618 2.174 1.00 0.00 O ATOM 446 NE2 GLN A 30 3.052 22.148 3.809 1.00 0.00 N ATOM 0 H GLN A 30 -0.339 17.963 2.897 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.118 19.031 5.650 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.221 20.398 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.247 21.222 4.497 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.267 20.094 5.167 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.172 18.981 3.816 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.688 22.385 4.732 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.608 22.828 3.290 1.00 0.00 H new ATOM 455 N CYS A 31 -2.397 19.692 3.337 1.00 0.00 N ATOM 456 CA CYS A 31 -3.790 20.076 3.144 1.00 0.00 C ATOM 457 C CYS A 31 -4.721 18.897 3.410 1.00 0.00 C ATOM 458 O CYS A 31 -5.904 19.079 3.698 1.00 0.00 O ATOM 459 CB CYS A 31 -4.004 20.598 1.722 1.00 0.00 C ATOM 460 SG CYS A 31 -4.476 19.313 0.521 1.00 0.00 S ATOM 0 H CYS A 31 -1.884 19.519 2.472 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.024 20.869 3.854 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.779 21.365 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.087 21.079 1.381 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.716 19.482 0.169 1.00 0.00 H new ATOM 465 N SER A 32 -4.178 17.687 3.313 1.00 0.00 N ATOM 466 CA SER A 32 -4.961 16.478 3.539 1.00 0.00 C ATOM 467 C SER A 32 -6.339 16.594 2.896 1.00 0.00 C ATOM 468 O SER A 32 -7.363 16.422 3.558 1.00 0.00 O ATOM 469 CB SER A 32 -5.106 16.213 5.039 1.00 0.00 C ATOM 470 OG SER A 32 -6.152 16.991 5.595 1.00 0.00 O ATOM 0 H SER A 32 -3.199 17.518 3.080 1.00 0.00 H new ATOM 0 HA SER A 32 -4.434 15.642 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.307 15.155 5.207 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.168 16.444 5.545 1.00 0.00 H new ATOM 0 HG SER A 32 -7.012 16.688 5.236 1.00 0.00 H new ATOM 476 N PHE A 33 -6.357 16.887 1.600 1.00 0.00 N ATOM 477 CA PHE A 33 -7.609 17.028 0.865 1.00 0.00 C ATOM 478 C PHE A 33 -8.583 15.912 1.233 1.00 0.00 C ATOM 479 O PHE A 33 -9.609 16.153 1.869 1.00 0.00 O ATOM 480 CB PHE A 33 -7.345 17.014 -0.642 1.00 0.00 C ATOM 481 CG PHE A 33 -8.457 17.619 -1.451 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.759 17.168 -1.309 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.199 18.638 -2.353 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.785 17.723 -2.051 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.220 19.197 -3.098 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.514 18.738 -2.948 1.00 0.00 C ATOM 0 H PHE A 33 -5.519 17.031 1.037 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.057 17.983 1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.422 17.556 -0.846 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.189 15.985 -0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.975 16.373 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.189 19.000 -2.475 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.796 17.364 -1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -9.006 19.992 -3.797 1.00 0.00 H new ATOM 0 HZ PHE A 33 -11.313 19.172 -3.531 1.00 0.00 H new ATOM 496 N GLY A 34 -8.255 14.690 0.826 1.00 0.00 N ATOM 497 CA GLY A 34 -9.110 13.555 1.120 1.00 0.00 C ATOM 498 C GLY A 34 -9.873 13.073 -0.097 1.00 0.00 C ATOM 499 O GLY A 34 -11.045 13.406 -0.277 1.00 0.00 O ATOM 0 H GLY A 34 -7.412 14.466 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.503 12.739 1.511 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.817 13.830 1.903 1.00 0.00 H new ATOM 503 N PHE A 35 -9.208 12.288 -0.938 1.00 0.00 N ATOM 504 CA PHE A 35 -9.830 11.761 -2.147 1.00 0.00 C ATOM 505 C PHE A 35 -9.259 10.391 -2.500 1.00 0.00 C ATOM 506 O PHE A 35 -8.400 9.864 -1.792 1.00 0.00 O ATOM 507 CB PHE A 35 -9.624 12.728 -3.315 1.00 0.00 C ATOM 508 CG PHE A 35 -8.189 12.856 -3.741 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.620 11.924 -4.595 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.409 13.908 -3.288 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.300 12.040 -4.988 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.089 14.028 -3.678 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.534 13.093 -4.530 1.00 0.00 C ATOM 0 H PHE A 35 -8.238 12.003 -0.804 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.898 11.652 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.218 12.391 -4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.000 13.711 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.215 11.098 -4.957 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.838 14.643 -2.622 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.868 11.307 -5.653 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.492 14.852 -3.317 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.503 13.186 -4.837 1.00 0.00 H new ATOM 523 N ILE A 36 -9.743 9.819 -3.598 1.00 0.00 N ATOM 524 CA ILE A 36 -9.281 8.511 -4.045 1.00 0.00 C ATOM 525 C ILE A 36 -8.594 8.606 -5.403 1.00 0.00 C ATOM 526 O ILE A 36 -8.947 9.445 -6.232 1.00 0.00 O ATOM 527 CB ILE A 36 -10.443 7.506 -4.139 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.267 7.523 -2.849 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.913 6.107 -4.416 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.532 6.956 -1.655 1.00 0.00 C ATOM 0 H ILE A 36 -10.455 10.241 -4.194 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.566 8.158 -3.302 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.090 7.799 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.563 8.549 -2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.183 6.954 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.747 5.408 -4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.365 6.105 -5.358 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.246 5.804 -3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.176 7.000 -0.777 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.260 5.919 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.630 7.539 -1.473 1.00 0.00 H new ATOM 542 N TYR A 37 -7.612 7.739 -5.624 1.00 0.00 N ATOM 543 CA TYR A 37 -6.875 7.724 -6.882 1.00 0.00 C ATOM 544 C TYR A 37 -6.973 6.358 -7.556 1.00 0.00 C ATOM 545 O TYR A 37 -7.085 6.264 -8.777 1.00 0.00 O ATOM 546 CB TYR A 37 -5.407 8.082 -6.641 1.00 0.00 C ATOM 547 CG TYR A 37 -4.574 6.920 -6.150 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.824 6.333 -4.916 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.535 6.410 -6.919 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.065 5.271 -4.462 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.772 5.348 -6.474 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.040 4.782 -5.245 1.00 0.00 C ATOM 553 OH TYR A 37 -2.281 3.725 -4.798 1.00 0.00 O ATOM 0 H TYR A 37 -7.308 7.038 -4.949 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.320 8.467 -7.543 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.977 8.460 -7.568 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.354 8.890 -5.912 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.626 6.713 -4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.320 6.851 -7.881 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.273 4.827 -3.500 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.969 4.963 -7.085 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.602 3.503 -5.469 1.00 0.00 H new ATOM 563 N GLU A 38 -6.932 5.303 -6.748 1.00 0.00 N ATOM 564 CA GLU A 38 -7.016 3.943 -7.265 1.00 0.00 C ATOM 565 C GLU A 38 -6.307 3.828 -8.612 1.00 0.00 C ATOM 566 O GLU A 38 -6.872 3.321 -9.581 1.00 0.00 O ATOM 567 CB GLU A 38 -8.479 3.517 -7.409 1.00 0.00 C ATOM 568 CG GLU A 38 -9.081 2.967 -6.127 1.00 0.00 C ATOM 569 CD GLU A 38 -10.578 2.748 -6.233 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.323 3.750 -6.263 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.004 1.576 -6.284 1.00 0.00 O ATOM 0 H GLU A 38 -6.841 5.364 -5.734 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.521 3.281 -6.555 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.067 4.373 -7.739 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.553 2.760 -8.190 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.596 2.023 -5.878 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.875 3.657 -5.308 1.00 0.00 H new ATOM 578 N ARG A 39 -5.067 4.302 -8.664 1.00 0.00 N ATOM 579 CA ARG A 39 -4.281 4.255 -9.891 1.00 0.00 C ATOM 580 C ARG A 39 -3.064 3.351 -9.722 1.00 0.00 C ATOM 581 O ARG A 39 -2.520 3.224 -8.625 1.00 0.00 O ATOM 582 CB ARG A 39 -3.833 5.662 -10.289 1.00 0.00 C ATOM 583 CG ARG A 39 -3.755 5.874 -11.793 1.00 0.00 C ATOM 584 CD ARG A 39 -4.023 7.323 -12.166 1.00 0.00 C ATOM 585 NE ARG A 39 -5.450 7.631 -12.177 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.941 8.849 -11.976 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.123 9.868 -11.749 1.00 0.00 N ATOM 588 NH2 ARG A 39 -7.252 9.050 -12.001 1.00 0.00 N ATOM 0 H ARG A 39 -4.585 4.723 -7.870 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.910 3.845 -10.681 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.525 6.389 -9.864 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.855 5.860 -9.851 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.768 5.581 -12.152 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.479 5.229 -12.290 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.516 7.979 -11.458 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.600 7.528 -13.150 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.106 6.869 -12.348 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.114 9.718 -11.728 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.503 10.802 -11.595 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.884 8.269 -12.175 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.628 9.986 -11.846 1.00 0.00 H new ATOM 602 N GLU A 40 -2.643 2.724 -10.816 1.00 0.00 N ATOM 603 CA GLU A 40 -1.490 1.830 -10.788 1.00 0.00 C ATOM 604 C GLU A 40 -0.195 2.606 -11.008 1.00 0.00 C ATOM 605 O GLU A 40 0.509 2.391 -11.995 1.00 0.00 O ATOM 606 CB GLU A 40 -1.634 0.743 -11.855 1.00 0.00 C ATOM 607 CG GLU A 40 -1.874 1.289 -13.252 1.00 0.00 C ATOM 608 CD GLU A 40 -3.347 1.451 -13.571 1.00 0.00 C ATOM 609 OE1 GLU A 40 -4.168 0.728 -12.969 1.00 0.00 O ATOM 610 OE2 GLU A 40 -3.679 2.302 -14.422 1.00 0.00 O ATOM 0 H GLU A 40 -3.082 2.818 -11.732 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.450 1.361 -9.805 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.731 0.132 -11.863 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.461 0.087 -11.584 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.377 2.254 -13.351 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.420 0.620 -13.982 1.00 0.00 H new ATOM 617 N GLN A 41 0.112 3.509 -10.082 1.00 0.00 N ATOM 618 CA GLN A 41 1.322 4.317 -10.176 1.00 0.00 C ATOM 619 C GLN A 41 1.527 5.139 -8.908 1.00 0.00 C ATOM 620 O GLN A 41 0.569 5.467 -8.206 1.00 0.00 O ATOM 621 CB GLN A 41 1.249 5.243 -11.391 1.00 0.00 C ATOM 622 CG GLN A 41 -0.030 6.062 -11.457 1.00 0.00 C ATOM 623 CD GLN A 41 0.094 7.268 -12.367 1.00 0.00 C ATOM 624 OE1 GLN A 41 0.618 7.171 -13.477 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.388 8.414 -11.901 1.00 0.00 N ATOM 0 H GLN A 41 -0.460 3.699 -9.259 1.00 0.00 H new ATOM 0 HA GLN A 41 2.171 3.643 -10.292 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.103 5.920 -11.373 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.335 4.645 -12.298 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.844 5.429 -11.809 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.296 6.395 -10.454 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.814 8.449 -10.975 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.332 9.259 -12.469 1.00 0.00 H new ATOM 634 N LEU A 42 2.781 5.469 -8.619 1.00 0.00 N ATOM 635 CA LEU A 42 3.112 6.252 -7.434 1.00 0.00 C ATOM 636 C LEU A 42 3.161 7.741 -7.762 1.00 0.00 C ATOM 637 O LEU A 42 3.817 8.518 -7.068 1.00 0.00 O ATOM 638 CB LEU A 42 4.456 5.801 -6.859 1.00 0.00 C ATOM 639 CG LEU A 42 4.429 4.535 -6.002 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.749 3.789 -6.110 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.126 4.880 -4.551 1.00 0.00 C ATOM 0 H LEU A 42 3.585 5.206 -9.189 1.00 0.00 H new ATOM 0 HA LEU A 42 2.332 6.087 -6.691 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.147 5.641 -7.687 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.862 6.614 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 42 3.637 3.885 -6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.711 2.891 -5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.925 3.509 -7.149 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.559 4.432 -5.766 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.111 3.967 -3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.896 5.550 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.154 5.370 -4.489 1.00 0.00 H new ATOM 653 N GLU A 43 2.460 8.132 -8.822 1.00 0.00 N ATOM 654 CA GLU A 43 2.423 9.528 -9.240 1.00 0.00 C ATOM 655 C GLU A 43 1.039 10.129 -9.008 1.00 0.00 C ATOM 656 O GLU A 43 0.179 10.090 -9.886 1.00 0.00 O ATOM 657 CB GLU A 43 2.803 9.652 -10.717 1.00 0.00 C ATOM 658 CG GLU A 43 3.483 10.966 -11.062 1.00 0.00 C ATOM 659 CD GLU A 43 2.497 12.042 -11.475 1.00 0.00 C ATOM 660 OE1 GLU A 43 1.785 12.565 -10.592 1.00 0.00 O ATOM 661 OE2 GLU A 43 2.438 12.361 -12.681 1.00 0.00 O ATOM 0 H GLU A 43 1.911 7.502 -9.406 1.00 0.00 H new ATOM 0 HA GLU A 43 3.146 10.080 -8.639 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.466 8.829 -10.983 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.904 9.547 -11.325 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.054 11.313 -10.200 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.195 10.801 -11.871 1.00 0.00 H new ATOM 668 N ALA A 44 0.834 10.683 -7.818 1.00 0.00 N ATOM 669 CA ALA A 44 -0.444 11.293 -7.470 1.00 0.00 C ATOM 670 C ALA A 44 -0.356 12.815 -7.515 1.00 0.00 C ATOM 671 O ALA A 44 0.681 13.398 -7.197 1.00 0.00 O ATOM 672 CB ALA A 44 -0.892 10.830 -6.092 1.00 0.00 C ATOM 0 H ALA A 44 1.536 10.722 -7.079 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.182 10.975 -8.206 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.847 11.293 -5.845 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.003 9.746 -6.091 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.147 11.119 -5.351 1.00 0.00 H new ATOM 678 N THR A 45 -1.451 13.455 -7.915 1.00 0.00 N ATOM 679 CA THR A 45 -1.497 14.909 -8.004 1.00 0.00 C ATOM 680 C THR A 45 -2.714 15.466 -7.274 1.00 0.00 C ATOM 681 O THR A 45 -3.798 14.885 -7.321 1.00 0.00 O ATOM 682 CB THR A 45 -1.531 15.381 -9.470 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.352 14.942 -10.153 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.634 16.896 -9.548 1.00 0.00 C ATOM 0 H THR A 45 -2.318 12.989 -8.182 1.00 0.00 H new ATOM 0 HA THR A 45 -0.590 15.284 -7.530 1.00 0.00 H new ATOM 0 HB THR A 45 -2.410 14.948 -9.948 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.382 15.244 -11.085 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.656 17.206 -10.593 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.548 17.225 -9.052 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.772 17.345 -9.055 1.00 0.00 H new ATOM 692 N CYS A 46 -2.527 16.596 -6.601 1.00 0.00 N ATOM 693 CA CYS A 46 -3.610 17.233 -5.861 1.00 0.00 C ATOM 694 C CYS A 46 -4.423 18.151 -6.769 1.00 0.00 C ATOM 695 O CYS A 46 -3.880 18.929 -7.554 1.00 0.00 O ATOM 696 CB CYS A 46 -3.049 18.031 -4.681 1.00 0.00 C ATOM 697 SG CYS A 46 -4.191 18.171 -3.269 1.00 0.00 S ATOM 0 H CYS A 46 -1.636 17.090 -6.553 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.267 16.450 -5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.126 17.559 -4.343 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.788 19.032 -5.024 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.873 19.210 -2.555 1.00 0.00 H new ATOM 702 N PRO A 47 -5.757 18.060 -6.661 1.00 0.00 N ATOM 703 CA PRO A 47 -6.674 18.875 -7.463 1.00 0.00 C ATOM 704 C PRO A 47 -6.644 20.346 -7.063 1.00 0.00 C ATOM 705 O PRO A 47 -7.290 21.183 -7.693 1.00 0.00 O ATOM 706 CB PRO A 47 -8.046 18.266 -7.162 1.00 0.00 C ATOM 707 CG PRO A 47 -7.895 17.638 -5.820 1.00 0.00 C ATOM 708 CD PRO A 47 -6.473 17.155 -5.746 1.00 0.00 C ATOM 0 HA PRO A 47 -6.410 18.863 -8.521 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.825 19.028 -7.157 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.326 17.529 -7.915 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.105 18.356 -5.027 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.595 16.812 -5.695 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.080 17.216 -4.731 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.385 16.115 -6.059 1.00 0.00 H new ATOM 716 N GLN A 48 -5.890 20.653 -6.012 1.00 0.00 N ATOM 717 CA GLN A 48 -5.777 22.024 -5.528 1.00 0.00 C ATOM 718 C GLN A 48 -4.320 22.473 -5.500 1.00 0.00 C ATOM 719 O GLN A 48 -3.985 23.561 -5.971 1.00 0.00 O ATOM 720 CB GLN A 48 -6.387 22.146 -4.131 1.00 0.00 C ATOM 721 CG GLN A 48 -5.769 21.202 -3.113 1.00 0.00 C ATOM 722 CD GLN A 48 -6.398 21.332 -1.739 1.00 0.00 C ATOM 723 OE1 GLN A 48 -7.557 20.970 -1.537 1.00 0.00 O ATOM 724 NE2 GLN A 48 -5.634 21.851 -0.785 1.00 0.00 N ATOM 0 H GLN A 48 -5.349 19.972 -5.480 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.325 22.671 -6.214 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.270 23.172 -3.781 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.458 21.950 -4.193 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.878 20.175 -3.462 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.700 21.402 -3.039 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.678 22.138 -0.997 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.003 21.963 0.159 1.00 0.00 H new ATOM 733 N CYS A 49 -3.456 21.629 -4.945 1.00 0.00 N ATOM 734 CA CYS A 49 -2.034 21.939 -4.855 1.00 0.00 C ATOM 735 C CYS A 49 -1.317 21.585 -6.154 1.00 0.00 C ATOM 736 O CYS A 49 -0.230 22.092 -6.435 1.00 0.00 O ATOM 737 CB CYS A 49 -1.400 21.182 -3.687 1.00 0.00 C ATOM 738 SG CYS A 49 -2.285 21.376 -2.106 1.00 0.00 S ATOM 0 H CYS A 49 -3.716 20.725 -4.551 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.931 23.011 -4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.354 20.122 -3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.373 21.525 -3.561 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.674 20.697 -1.181 1.00 0.00 H new ATOM 743 N HIS A 50 -1.932 20.712 -6.945 1.00 0.00 N ATOM 744 CA HIS A 50 -1.353 20.290 -8.216 1.00 0.00 C ATOM 745 C HIS A 50 0.105 19.880 -8.039 1.00 0.00 C ATOM 746 O HIS A 50 0.937 20.121 -8.913 1.00 0.00 O ATOM 747 CB HIS A 50 -1.458 21.415 -9.246 1.00 0.00 C ATOM 748 CG HIS A 50 -2.745 22.177 -9.172 1.00 0.00 C ATOM 749 ND1 HIS A 50 -2.801 23.551 -9.058 1.00 0.00 N ATOM 750 CD2 HIS A 50 -4.029 21.751 -9.198 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.064 23.935 -9.016 1.00 0.00 C ATOM 752 NE2 HIS A 50 -4.830 22.862 -9.099 1.00 0.00 N ATOM 0 H HIS A 50 -2.832 20.283 -6.729 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.913 19.426 -8.574 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.627 22.106 -9.103 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.352 20.993 -10.245 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.362 20.727 -9.281 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.412 24.954 -8.929 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.850 22.859 -9.091 1.00 0.00 H new ATOM 760 N GLN A 51 0.408 19.262 -6.902 1.00 0.00 N ATOM 761 CA GLN A 51 1.766 18.820 -6.611 1.00 0.00 C ATOM 762 C GLN A 51 1.871 17.300 -6.677 1.00 0.00 C ATOM 763 O GLN A 51 0.947 16.585 -6.289 1.00 0.00 O ATOM 764 CB GLN A 51 2.200 19.313 -5.229 1.00 0.00 C ATOM 765 CG GLN A 51 3.696 19.561 -5.114 1.00 0.00 C ATOM 766 CD GLN A 51 4.153 19.711 -3.676 1.00 0.00 C ATOM 767 OE1 GLN A 51 4.028 20.782 -3.081 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.687 18.635 -3.110 1.00 0.00 N ATOM 0 H GLN A 51 -0.269 19.056 -6.167 1.00 0.00 H new ATOM 0 HA GLN A 51 2.428 19.244 -7.366 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.668 20.236 -4.998 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.903 18.578 -4.480 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.234 18.735 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.955 20.462 -5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.771 17.768 -3.641 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.013 18.675 -2.144 1.00 0.00 H new ATOM 777 N THR A 52 3.003 16.811 -7.173 1.00 0.00 N ATOM 778 CA THR A 52 3.229 15.376 -7.292 1.00 0.00 C ATOM 779 C THR A 52 3.869 14.813 -6.028 1.00 0.00 C ATOM 780 O THR A 52 5.052 15.036 -5.768 1.00 0.00 O ATOM 781 CB THR A 52 4.126 15.046 -8.500 1.00 0.00 C ATOM 782 OG1 THR A 52 3.592 15.645 -9.685 1.00 0.00 O ATOM 783 CG2 THR A 52 4.242 13.542 -8.693 1.00 0.00 C ATOM 0 H THR A 52 3.778 17.388 -7.499 1.00 0.00 H new ATOM 0 HA THR A 52 2.253 14.914 -7.438 1.00 0.00 H new ATOM 0 HB THR A 52 5.120 15.449 -8.307 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.169 15.432 -10.448 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.880 13.334 -9.552 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.677 13.093 -7.800 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.252 13.120 -8.866 1.00 0.00 H new ATOM 791 N PHE A 53 3.082 14.083 -5.246 1.00 0.00 N ATOM 792 CA PHE A 53 3.573 13.488 -4.009 1.00 0.00 C ATOM 793 C PHE A 53 3.288 11.989 -3.975 1.00 0.00 C ATOM 794 O PHE A 53 2.317 11.517 -4.567 1.00 0.00 O ATOM 795 CB PHE A 53 2.928 14.168 -2.800 1.00 0.00 C ATOM 796 CG PHE A 53 1.456 13.897 -2.674 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.540 14.602 -3.439 1.00 0.00 C ATOM 798 CD2 PHE A 53 0.987 12.938 -1.791 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.815 14.355 -3.325 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.367 12.686 -1.673 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.269 13.395 -2.442 1.00 0.00 C ATOM 0 H PHE A 53 2.101 13.889 -5.447 1.00 0.00 H new ATOM 0 HA PHE A 53 4.652 13.636 -3.968 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.430 13.831 -1.893 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.086 15.244 -2.871 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.889 15.353 -4.132 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.688 12.380 -1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.518 14.912 -3.926 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.719 11.936 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.327 13.199 -2.353 1.00 0.00 H new ATOM 811 N CYS A 54 4.142 11.246 -3.279 1.00 0.00 N ATOM 812 CA CYS A 54 3.984 9.801 -3.168 1.00 0.00 C ATOM 813 C CYS A 54 2.689 9.449 -2.441 1.00 0.00 C ATOM 814 O CYS A 54 2.207 10.213 -1.605 1.00 0.00 O ATOM 815 CB CYS A 54 5.178 9.192 -2.429 1.00 0.00 C ATOM 816 SG CYS A 54 5.270 7.376 -2.535 1.00 0.00 S ATOM 0 H CYS A 54 4.951 11.621 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 54 3.938 9.387 -4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.097 9.616 -2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.128 9.482 -1.379 1.00 0.00 H new ATOM 0 HG CYS A 54 6.471 6.984 -2.230 1.00 0.00 H new ATOM 821 N VAL A 55 2.132 8.287 -2.766 1.00 0.00 N ATOM 822 CA VAL A 55 0.894 7.833 -2.144 1.00 0.00 C ATOM 823 C VAL A 55 1.179 6.981 -0.912 1.00 0.00 C ATOM 824 O VAL A 55 0.272 6.660 -0.143 1.00 0.00 O ATOM 825 CB VAL A 55 0.036 7.018 -3.130 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.330 7.862 -4.342 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.767 5.753 -3.552 1.00 0.00 C ATOM 0 H VAL A 55 2.518 7.643 -3.456 1.00 0.00 H new ATOM 0 HA VAL A 55 0.343 8.725 -1.847 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.886 6.726 -2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.936 7.270 -5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.896 8.736 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.580 8.185 -4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.146 5.189 -4.249 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.706 6.020 -4.037 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.973 5.142 -2.673 1.00 0.00 H new ATOM 837 N ARG A 56 2.444 6.617 -0.730 1.00 0.00 N ATOM 838 CA ARG A 56 2.849 5.802 0.409 1.00 0.00 C ATOM 839 C ARG A 56 3.448 6.668 1.513 1.00 0.00 C ATOM 840 O ARG A 56 2.833 6.870 2.560 1.00 0.00 O ATOM 841 CB ARG A 56 3.862 4.743 -0.030 1.00 0.00 C ATOM 842 CG ARG A 56 3.257 3.634 -0.876 1.00 0.00 C ATOM 843 CD ARG A 56 4.333 2.799 -1.552 1.00 0.00 C ATOM 844 NE ARG A 56 3.769 1.663 -2.277 1.00 0.00 N ATOM 845 CZ ARG A 56 4.485 0.617 -2.674 1.00 0.00 C ATOM 846 NH1 ARG A 56 5.784 0.563 -2.419 1.00 0.00 N ATOM 847 NH2 ARG A 56 3.900 -0.378 -3.329 1.00 0.00 N ATOM 0 H ARG A 56 3.206 6.874 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 56 1.962 5.306 0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.658 5.227 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.322 4.303 0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.638 2.993 -0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.603 4.068 -1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.898 3.425 -2.242 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.036 2.437 -0.802 1.00 0.00 H new ATOM 0 HE ARG A 56 2.772 1.674 -2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.237 1.326 -1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.331 -0.242 -2.725 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.900 -0.340 -3.528 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.450 -1.181 -3.634 1.00 0.00 H new ATOM 861 N CYS A 57 4.651 7.177 1.271 1.00 0.00 N ATOM 862 CA CYS A 57 5.335 8.021 2.243 1.00 0.00 C ATOM 863 C CYS A 57 4.671 9.391 2.336 1.00 0.00 C ATOM 864 O CYS A 57 4.902 10.143 3.284 1.00 0.00 O ATOM 865 CB CYS A 57 6.809 8.180 1.865 1.00 0.00 C ATOM 866 SG CYS A 57 7.081 8.696 0.139 1.00 0.00 S ATOM 0 H CYS A 57 5.173 7.019 0.409 1.00 0.00 H new ATOM 0 HA CYS A 57 5.268 7.537 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.266 8.914 2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.321 7.233 2.035 1.00 0.00 H new ATOM 0 HG CYS A 57 6.287 8.028 -0.644 1.00 0.00 H new ATOM 871 N LYS A 58 3.845 9.711 1.346 1.00 0.00 N ATOM 872 CA LYS A 58 3.145 10.990 1.315 1.00 0.00 C ATOM 873 C LYS A 58 4.133 12.151 1.358 1.00 0.00 C ATOM 874 O LYS A 58 3.928 13.126 2.081 1.00 0.00 O ATOM 875 CB LYS A 58 2.171 11.090 2.491 1.00 0.00 C ATOM 876 CG LYS A 58 1.103 10.011 2.490 1.00 0.00 C ATOM 877 CD LYS A 58 0.090 10.230 1.378 1.00 0.00 C ATOM 878 CE LYS A 58 -1.273 9.663 1.746 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.197 8.217 2.091 1.00 0.00 N ATOM 0 H LYS A 58 3.644 9.101 0.553 1.00 0.00 H new ATOM 0 HA LYS A 58 2.585 11.047 0.382 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.733 11.032 3.423 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.688 12.067 2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.571 9.034 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.592 10.003 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.002 11.297 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.446 9.759 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.681 10.217 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.961 9.802 0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.158 7.832 2.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.693 7.706 1.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.687 8.101 2.990 1.00 0.00 H new ATOM 893 N ARG A 59 5.203 12.041 0.578 1.00 0.00 N ATOM 894 CA ARG A 59 6.222 13.083 0.527 1.00 0.00 C ATOM 895 C ARG A 59 6.435 13.566 -0.905 1.00 0.00 C ATOM 896 O ARG A 59 5.892 12.994 -1.849 1.00 0.00 O ATOM 897 CB ARG A 59 7.541 12.565 1.103 1.00 0.00 C ATOM 898 CG ARG A 59 8.465 11.958 0.060 1.00 0.00 C ATOM 899 CD ARG A 59 9.806 11.571 0.661 1.00 0.00 C ATOM 900 NE ARG A 59 9.658 10.635 1.773 1.00 0.00 N ATOM 901 CZ ARG A 59 10.672 10.216 2.521 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.902 10.647 2.278 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.458 9.363 3.515 1.00 0.00 N ATOM 0 H ARG A 59 5.387 11.241 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 59 5.876 13.924 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.058 13.386 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.326 11.816 1.865 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.993 11.078 -0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.620 12.671 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.433 11.122 -0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.320 12.467 1.008 1.00 0.00 H new ATOM 0 HE ARG A 59 8.724 10.284 1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.071 11.302 1.515 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.679 10.323 2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.513 9.028 3.705 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.238 9.042 4.089 1.00 0.00 H new ATOM 917 N GLN A 60 7.228 14.622 -1.056 1.00 0.00 N ATOM 918 CA GLN A 60 7.511 15.182 -2.372 1.00 0.00 C ATOM 919 C GLN A 60 8.104 14.125 -3.297 1.00 0.00 C ATOM 920 O GLN A 60 9.203 13.625 -3.060 1.00 0.00 O ATOM 921 CB GLN A 60 8.471 16.366 -2.250 1.00 0.00 C ATOM 922 CG GLN A 60 8.422 17.314 -3.437 1.00 0.00 C ATOM 923 CD GLN A 60 9.299 18.536 -3.244 1.00 0.00 C ATOM 924 OE1 GLN A 60 8.948 19.457 -2.507 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.449 18.550 -3.909 1.00 0.00 N ATOM 0 H GLN A 60 7.686 15.107 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 60 6.571 15.528 -2.801 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.236 16.922 -1.342 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.488 15.989 -2.139 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.738 16.783 -4.335 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.392 17.632 -3.601 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.701 17.765 -4.509 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.080 19.346 -3.819 1.00 0.00 H new ATOM 934 N TRP A 61 7.368 13.789 -4.351 1.00 0.00 N ATOM 935 CA TRP A 61 7.822 12.790 -5.312 1.00 0.00 C ATOM 936 C TRP A 61 9.136 13.213 -5.958 1.00 0.00 C ATOM 937 O TRP A 61 9.487 14.393 -5.955 1.00 0.00 O ATOM 938 CB TRP A 61 6.758 12.569 -6.389 1.00 0.00 C ATOM 939 CG TRP A 61 7.062 11.415 -7.296 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.339 11.474 -8.632 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.118 10.031 -6.933 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.563 10.210 -9.122 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.435 9.307 -8.100 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.934 9.334 -5.737 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.569 7.922 -8.102 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.067 7.958 -5.741 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.383 7.264 -6.916 1.00 0.00 C ATOM 0 H TRP A 61 6.455 14.193 -4.562 1.00 0.00 H new ATOM 0 HA TRP A 61 7.987 11.855 -4.776 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.794 12.400 -5.908 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.662 13.476 -6.986 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.376 12.381 -9.217 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.788 9.981 -10.090 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.692 9.860 -4.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.811 7.385 -9.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.925 7.409 -4.822 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.482 6.189 -6.886 1.00 0.00 H new ATOM 958 N GLU A 62 9.858 12.244 -6.512 1.00 0.00 N ATOM 959 CA GLU A 62 11.135 12.519 -7.161 1.00 0.00 C ATOM 960 C GLU A 62 11.451 11.457 -8.210 1.00 0.00 C ATOM 961 O GLU A 62 11.175 10.274 -8.013 1.00 0.00 O ATOM 962 CB GLU A 62 12.258 12.576 -6.123 1.00 0.00 C ATOM 963 CG GLU A 62 13.618 12.905 -6.716 1.00 0.00 C ATOM 964 CD GLU A 62 13.829 14.395 -6.901 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.915 15.114 -5.884 1.00 0.00 O ATOM 966 OE2 GLU A 62 13.909 14.841 -8.065 1.00 0.00 O ATOM 0 H GLU A 62 9.581 11.262 -6.525 1.00 0.00 H new ATOM 0 HA GLU A 62 11.060 13.486 -7.658 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.008 13.324 -5.371 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.317 11.616 -5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.399 12.509 -6.066 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.721 12.405 -7.679 1.00 0.00 H new ATOM 973 N GLU A 63 12.031 11.890 -9.325 1.00 0.00 N ATOM 974 CA GLU A 63 12.383 10.977 -10.406 1.00 0.00 C ATOM 975 C GLU A 63 13.109 9.748 -9.866 1.00 0.00 C ATOM 976 O GLU A 63 12.827 8.621 -10.272 1.00 0.00 O ATOM 977 CB GLU A 63 13.261 11.688 -11.438 1.00 0.00 C ATOM 978 CG GLU A 63 12.551 12.817 -12.167 1.00 0.00 C ATOM 979 CD GLU A 63 13.083 13.030 -13.571 1.00 0.00 C ATOM 980 OE1 GLU A 63 12.635 12.315 -14.491 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.948 13.914 -13.749 1.00 0.00 O ATOM 0 H GLU A 63 12.267 12.866 -9.503 1.00 0.00 H new ATOM 0 HA GLU A 63 11.460 10.651 -10.886 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.143 12.088 -10.938 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.611 10.959 -12.169 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.484 12.599 -12.216 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.662 13.739 -11.597 1.00 0.00 H new ATOM 988 N GLN A 64 14.043 9.975 -8.949 1.00 0.00 N ATOM 989 CA GLN A 64 14.810 8.887 -8.354 1.00 0.00 C ATOM 990 C GLN A 64 13.895 7.919 -7.611 1.00 0.00 C ATOM 991 O GLN A 64 14.133 6.711 -7.595 1.00 0.00 O ATOM 992 CB GLN A 64 15.867 9.443 -7.398 1.00 0.00 C ATOM 993 CG GLN A 64 16.743 10.519 -8.019 1.00 0.00 C ATOM 994 CD GLN A 64 17.652 9.977 -9.105 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.101 8.832 -9.041 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.927 10.798 -10.112 1.00 0.00 N ATOM 0 H GLN A 64 14.287 10.902 -8.602 1.00 0.00 H new ATOM 0 HA GLN A 64 15.307 8.344 -9.158 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.370 9.853 -6.519 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.500 8.625 -7.054 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.110 11.301 -8.438 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.349 10.982 -7.241 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.533 11.739 -10.125 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.532 10.488 -10.872 1.00 0.00 H new ATOM 1005 N HIS A 65 12.846 8.457 -6.996 1.00 0.00 N ATOM 1006 CA HIS A 65 11.895 7.641 -6.251 1.00 0.00 C ATOM 1007 C HIS A 65 11.223 6.620 -7.165 1.00 0.00 C ATOM 1008 O HIS A 65 10.962 5.487 -6.759 1.00 0.00 O ATOM 1009 CB HIS A 65 10.837 8.526 -5.592 1.00 0.00 C ATOM 1010 CG HIS A 65 10.181 7.893 -4.404 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.079 6.528 -4.240 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.592 8.446 -3.318 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.455 6.269 -3.105 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.149 7.416 -2.526 1.00 0.00 N ATOM 0 H HIS A 65 12.634 9.455 -6.999 1.00 0.00 H new ATOM 0 HA HIS A 65 12.443 7.105 -5.476 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.300 9.463 -5.284 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.073 8.775 -6.329 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.430 5.828 -4.893 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.490 9.501 -3.113 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.233 5.286 -2.716 1.00 0.00 H new ATOM 1022 N ARG A 66 10.947 7.028 -8.398 1.00 0.00 N ATOM 1023 CA ARG A 66 10.304 6.150 -9.368 1.00 0.00 C ATOM 1024 C ARG A 66 10.977 4.780 -9.390 1.00 0.00 C ATOM 1025 O ARG A 66 10.326 3.754 -9.194 1.00 0.00 O ATOM 1026 CB ARG A 66 10.350 6.775 -10.764 1.00 0.00 C ATOM 1027 CG ARG A 66 9.370 7.922 -10.949 1.00 0.00 C ATOM 1028 CD ARG A 66 8.037 7.433 -11.494 1.00 0.00 C ATOM 1029 NE ARG A 66 8.159 6.908 -12.851 1.00 0.00 N ATOM 1030 CZ ARG A 66 7.278 6.080 -13.401 1.00 0.00 C ATOM 1031 NH1 ARG A 66 6.216 5.685 -12.713 1.00 0.00 N ATOM 1032 NH2 ARG A 66 7.459 5.645 -14.642 1.00 0.00 N ATOM 0 H ARG A 66 11.159 7.962 -8.750 1.00 0.00 H new ATOM 0 HA ARG A 66 9.264 6.021 -9.070 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.360 7.136 -10.958 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.139 6.004 -11.505 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.212 8.425 -9.995 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.795 8.659 -11.631 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.641 6.657 -10.839 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.319 8.253 -11.486 1.00 0.00 H new ATOM 0 HE ARG A 66 8.965 7.193 -13.407 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.074 6.017 -11.759 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.541 5.049 -13.138 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.275 5.947 -15.174 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.782 5.009 -15.063 1.00 0.00 H new ATOM 1046 N GLY A 67 12.284 4.772 -9.632 1.00 0.00 N ATOM 1047 CA GLY A 67 13.023 3.524 -9.676 1.00 0.00 C ATOM 1048 C GLY A 67 13.454 3.056 -8.300 1.00 0.00 C ATOM 1049 O GLY A 67 14.384 2.260 -8.170 1.00 0.00 O ATOM 0 H GLY A 67 12.844 5.608 -9.798 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.405 2.756 -10.141 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.904 3.649 -10.306 1.00 0.00 H new ATOM 1053 N ARG A 68 12.777 3.552 -7.269 1.00 0.00 N ATOM 1054 CA ARG A 68 13.097 3.182 -5.896 1.00 0.00 C ATOM 1055 C ARG A 68 11.844 3.190 -5.025 1.00 0.00 C ATOM 1056 O ARG A 68 10.738 3.416 -5.514 1.00 0.00 O ATOM 1057 CB ARG A 68 14.139 4.141 -5.316 1.00 0.00 C ATOM 1058 CG ARG A 68 15.435 4.183 -6.109 1.00 0.00 C ATOM 1059 CD ARG A 68 16.264 5.408 -5.758 1.00 0.00 C ATOM 1060 NE ARG A 68 17.571 5.391 -6.410 1.00 0.00 N ATOM 1061 CZ ARG A 68 17.761 5.716 -7.683 1.00 0.00 C ATOM 1062 NH1 ARG A 68 16.735 6.083 -8.438 1.00 0.00 N ATOM 1063 NH2 ARG A 68 18.981 5.676 -8.204 1.00 0.00 N ATOM 0 H ARG A 68 12.004 4.211 -7.359 1.00 0.00 H new ATOM 0 HA ARG A 68 13.507 2.172 -5.905 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.715 5.144 -5.276 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.360 3.847 -4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.014 3.281 -5.910 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.210 4.188 -7.176 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.724 6.308 -6.053 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.399 5.457 -4.677 1.00 0.00 H new ATOM 0 HE ARG A 68 18.382 5.114 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 68 15.796 6.116 -8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 68 16.885 6.332 -9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.773 5.395 -7.626 1.00 0.00 H new ATOM 0 HH22 ARG A 68 19.126 5.926 -9.182 1.00 0.00 H new ATOM 1077 N SER A 69 12.027 2.940 -3.732 1.00 0.00 N ATOM 1078 CA SER A 69 10.911 2.913 -2.794 1.00 0.00 C ATOM 1079 C SER A 69 11.042 4.030 -1.762 1.00 0.00 C ATOM 1080 O SER A 69 12.026 4.769 -1.752 1.00 0.00 O ATOM 1081 CB SER A 69 10.843 1.557 -2.088 1.00 0.00 C ATOM 1082 OG SER A 69 10.339 0.556 -2.954 1.00 0.00 O ATOM 0 H SER A 69 12.937 2.753 -3.311 1.00 0.00 H new ATOM 0 HA SER A 69 9.991 3.068 -3.358 1.00 0.00 H new ATOM 0 HB2 SER A 69 11.837 1.275 -1.740 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.206 1.634 -1.207 1.00 0.00 H new ATOM 0 HG SER A 69 10.307 -0.301 -2.480 1.00 0.00 H new ATOM 1088 N CYS A 70 10.042 4.146 -0.896 1.00 0.00 N ATOM 1089 CA CYS A 70 10.042 5.172 0.140 1.00 0.00 C ATOM 1090 C CYS A 70 11.298 5.075 1.001 1.00 0.00 C ATOM 1091 O CYS A 70 11.832 6.087 1.453 1.00 0.00 O ATOM 1092 CB CYS A 70 8.796 5.039 1.019 1.00 0.00 C ATOM 1093 SG CYS A 70 7.227 5.079 0.095 1.00 0.00 S ATOM 0 H CYS A 70 9.220 3.542 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 70 10.032 6.146 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.854 4.103 1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.794 5.845 1.752 1.00 0.00 H new ATOM 0 HG CYS A 70 6.889 6.313 -0.132 1.00 0.00 H new ATOM 1098 N GLU A 71 11.763 3.849 1.224 1.00 0.00 N ATOM 1099 CA GLU A 71 12.956 3.621 2.032 1.00 0.00 C ATOM 1100 C GLU A 71 14.221 3.890 1.222 1.00 0.00 C ATOM 1101 O GLU A 71 14.973 4.820 1.516 1.00 0.00 O ATOM 1102 CB GLU A 71 12.972 2.185 2.561 1.00 0.00 C ATOM 1103 CG GLU A 71 14.172 1.875 3.440 1.00 0.00 C ATOM 1104 CD GLU A 71 13.939 0.680 4.345 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.269 -0.276 3.904 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.428 0.703 5.494 1.00 0.00 O ATOM 0 H GLU A 71 11.333 3.000 0.857 1.00 0.00 H new ATOM 0 HA GLU A 71 12.931 4.312 2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.059 2.006 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.962 1.495 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.040 1.685 2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.406 2.748 4.050 1.00 0.00 H new ATOM 1113 N ASP A 72 14.448 3.071 0.201 1.00 0.00 N ATOM 1114 CA ASP A 72 15.622 3.220 -0.652 1.00 0.00 C ATOM 1115 C ASP A 72 15.762 4.660 -1.136 1.00 0.00 C ATOM 1116 O ASP A 72 16.871 5.183 -1.250 1.00 0.00 O ATOM 1117 CB ASP A 72 15.531 2.274 -1.850 1.00 0.00 C ATOM 1118 CG ASP A 72 16.013 0.874 -1.519 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.765 0.414 -0.385 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.636 0.240 -2.395 1.00 0.00 O ATOM 0 H ASP A 72 13.835 2.297 -0.056 1.00 0.00 H new ATOM 0 HA ASP A 72 16.503 2.965 -0.063 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.498 2.228 -2.195 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.124 2.675 -2.672 1.00 0.00 H new ATOM 1125 N PHE A 73 14.630 5.297 -1.419 1.00 0.00 N ATOM 1126 CA PHE A 73 14.627 6.676 -1.893 1.00 0.00 C ATOM 1127 C PHE A 73 15.391 7.583 -0.932 1.00 0.00 C ATOM 1128 O PHE A 73 16.356 8.241 -1.319 1.00 0.00 O ATOM 1129 CB PHE A 73 13.191 7.179 -2.054 1.00 0.00 C ATOM 1130 CG PHE A 73 13.103 8.624 -2.455 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.649 9.059 -3.652 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.475 9.547 -1.635 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.570 10.388 -4.023 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.392 10.877 -2.001 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.940 11.298 -3.197 1.00 0.00 C ATOM 0 H PHE A 73 13.703 4.880 -1.328 1.00 0.00 H new ATOM 0 HA PHE A 73 15.125 6.702 -2.862 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.683 6.571 -2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.658 7.038 -1.114 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.142 8.352 -4.302 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.045 9.223 -0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.001 10.715 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.899 11.586 -1.353 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.876 12.337 -3.486 1.00 0.00 H new ATOM 1145 N GLN A 74 14.949 7.612 0.321 1.00 0.00 N ATOM 1146 CA GLN A 74 15.590 8.439 1.337 1.00 0.00 C ATOM 1147 C GLN A 74 17.103 8.249 1.319 1.00 0.00 C ATOM 1148 O GLN A 74 17.859 9.217 1.264 1.00 0.00 O ATOM 1149 CB GLN A 74 15.038 8.100 2.723 1.00 0.00 C ATOM 1150 CG GLN A 74 15.801 8.761 3.860 1.00 0.00 C ATOM 1151 CD GLN A 74 15.490 10.238 3.990 1.00 0.00 C ATOM 1152 OE1 GLN A 74 16.350 11.089 3.759 1.00 0.00 O ATOM 1153 NE2 GLN A 74 14.254 10.553 4.363 1.00 0.00 N ATOM 0 H GLN A 74 14.151 7.073 0.657 1.00 0.00 H new ATOM 0 HA GLN A 74 15.371 9.483 1.111 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.992 8.404 2.773 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.062 7.019 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 74 15.558 8.259 4.796 1.00 0.00 H new ATOM 0 HG3 GLN A 74 16.871 8.632 3.698 1.00 0.00 H new ATOM 0 HE21 GLN A 74 13.573 9.816 4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 74 13.987 11.532 4.468 1.00 0.00 H new ATOM 1162 N ASN A 75 17.537 6.993 1.367 1.00 0.00 N ATOM 1163 CA ASN A 75 18.961 6.676 1.357 1.00 0.00 C ATOM 1164 C ASN A 75 19.665 7.372 0.196 1.00 0.00 C ATOM 1165 O ASN A 75 20.812 7.802 0.320 1.00 0.00 O ATOM 1166 CB ASN A 75 19.167 5.163 1.260 1.00 0.00 C ATOM 1167 CG ASN A 75 18.716 4.437 2.513 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.519 4.152 3.402 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.425 4.134 2.589 1.00 0.00 N ATOM 0 H ASN A 75 16.924 6.179 1.413 1.00 0.00 H new ATOM 0 HA ASN A 75 19.395 7.036 2.290 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.616 4.778 0.402 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.222 4.953 1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.063 3.646 3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.795 4.390 1.828 1.00 0.00 H new ATOM 1176 N TRP A 76 18.971 7.478 -0.931 1.00 0.00 N ATOM 1177 CA TRP A 76 19.529 8.122 -2.115 1.00 0.00 C ATOM 1178 C TRP A 76 19.584 9.636 -1.937 1.00 0.00 C ATOM 1179 O TRP A 76 20.428 10.310 -2.527 1.00 0.00 O ATOM 1180 CB TRP A 76 18.699 7.772 -3.351 1.00 0.00 C ATOM 1181 CG TRP A 76 19.155 8.477 -4.592 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.787 7.919 -5.667 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.016 9.872 -4.885 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.049 8.883 -6.610 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.585 10.089 -6.156 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.464 10.957 -4.200 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.618 11.347 -6.751 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.498 12.205 -4.792 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.070 12.392 -6.057 1.00 0.00 C ATOM 0 H TRP A 76 18.021 7.126 -1.050 1.00 0.00 H new ATOM 0 HA TRP A 76 20.546 7.754 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.743 6.696 -3.516 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.655 8.023 -3.162 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.043 6.874 -5.762 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.514 8.726 -7.504 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.019 10.823 -3.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.060 11.493 -7.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.076 13.051 -4.270 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.079 13.380 -6.493 1.00 0.00 H new ATOM 1200 N LYS A 77 18.679 10.164 -1.119 1.00 0.00 N ATOM 1201 CA LYS A 77 18.625 11.598 -0.862 1.00 0.00 C ATOM 1202 C LYS A 77 19.792 12.037 0.017 1.00 0.00 C ATOM 1203 O LYS A 77 20.471 13.019 -0.284 1.00 0.00 O ATOM 1204 CB LYS A 77 17.300 11.966 -0.190 1.00 0.00 C ATOM 1205 CG LYS A 77 16.077 11.582 -1.004 1.00 0.00 C ATOM 1206 CD LYS A 77 15.961 12.421 -2.265 1.00 0.00 C ATOM 1207 CE LYS A 77 15.541 13.849 -1.948 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.759 14.457 -3.059 1.00 0.00 N ATOM 0 H LYS A 77 17.973 9.620 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 77 18.698 12.117 -1.818 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.247 11.476 0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.281 13.040 -0.007 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.134 10.527 -1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.180 11.709 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.918 12.429 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.234 11.968 -2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.944 13.858 -1.036 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.427 14.454 -1.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.710 15.487 -2.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.223 14.247 -3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.797 14.062 -3.063 1.00 0.00 H new ATOM 1222 N ARG A 78 20.020 11.304 1.101 1.00 0.00 N ATOM 1223 CA ARG A 78 21.105 11.618 2.022 1.00 0.00 C ATOM 1224 C ARG A 78 22.460 11.477 1.334 1.00 0.00 C ATOM 1225 O ARG A 78 23.411 12.184 1.665 1.00 0.00 O ATOM 1226 CB ARG A 78 21.045 10.703 3.246 1.00 0.00 C ATOM 1227 CG ARG A 78 21.587 9.307 2.990 1.00 0.00 C ATOM 1228 CD ARG A 78 21.614 8.477 4.264 1.00 0.00 C ATOM 1229 NE ARG A 78 22.678 8.900 5.171 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.935 8.482 5.075 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.284 7.634 4.117 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.846 8.912 5.938 1.00 0.00 N ATOM 0 H ARG A 78 19.467 10.488 1.363 1.00 0.00 H new ATOM 0 HA ARG A 78 20.986 12.652 2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.610 11.160 4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.011 10.626 3.581 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.971 8.808 2.242 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.594 9.376 2.578 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.652 8.559 4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.751 7.426 4.009 1.00 0.00 H new ATOM 0 HE ARG A 78 22.443 9.552 5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.586 7.301 3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 78 25.250 7.315 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.581 9.564 6.676 1.00 0.00 H new ATOM 0 HH22 ARG A 78 25.811 8.590 5.863 1.00 0.00 H new ATOM 1246 N MET A 79 22.539 10.558 0.377 1.00 0.00 N ATOM 1247 CA MET A 79 23.777 10.325 -0.357 1.00 0.00 C ATOM 1248 C MET A 79 23.952 11.355 -1.470 1.00 0.00 C ATOM 1249 O MET A 79 25.013 11.962 -1.604 1.00 0.00 O ATOM 1250 CB MET A 79 23.787 8.914 -0.947 1.00 0.00 C ATOM 1251 CG MET A 79 23.897 7.818 0.101 1.00 0.00 C ATOM 1252 SD MET A 79 24.164 6.189 -0.623 1.00 0.00 S ATOM 1253 CE MET A 79 22.819 6.117 -1.804 1.00 0.00 C ATOM 0 H MET A 79 21.761 9.963 0.092 1.00 0.00 H new ATOM 0 HA MET A 79 24.608 10.426 0.341 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.874 8.764 -1.524 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.622 8.826 -1.642 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.719 8.049 0.778 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.986 7.800 0.700 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.829 5.151 -2.308 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.870 6.245 -1.283 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.939 6.911 -2.541 1.00 0.00 H new ATOM 1263 N ASN A 80 22.903 11.545 -2.264 1.00 0.00 N ATOM 1264 CA ASN A 80 22.942 12.501 -3.365 1.00 0.00 C ATOM 1265 C ASN A 80 22.822 13.931 -2.848 1.00 0.00 C ATOM 1266 O ASN A 80 23.754 14.726 -2.969 1.00 0.00 O ATOM 1267 CB ASN A 80 21.816 12.210 -4.359 1.00 0.00 C ATOM 1268 CG ASN A 80 22.109 11.001 -5.227 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.467 11.135 -6.397 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.957 9.812 -4.655 1.00 0.00 N ATOM 0 H ASN A 80 22.016 11.050 -2.166 1.00 0.00 H new ATOM 0 HA ASN A 80 23.902 12.396 -3.871 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.887 12.046 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.662 13.082 -4.995 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.139 8.962 -5.189 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.658 9.749 -3.682 1.00 0.00 H new ATOM 1277 N SER A 81 21.668 14.251 -2.271 1.00 0.00 N ATOM 1278 CA SER A 81 21.425 15.587 -1.738 1.00 0.00 C ATOM 1279 C SER A 81 22.097 15.761 -0.379 1.00 0.00 C ATOM 1280 O SER A 81 21.513 15.454 0.659 1.00 0.00 O ATOM 1281 CB SER A 81 19.922 15.842 -1.612 1.00 0.00 C ATOM 1282 OG SER A 81 19.666 17.052 -0.919 1.00 0.00 O ATOM 0 H SER A 81 20.887 13.604 -2.161 1.00 0.00 H new ATOM 0 HA SER A 81 21.853 16.311 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.473 15.886 -2.604 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.452 15.011 -1.086 1.00 0.00 H new ATOM 0 HG SER A 81 18.698 17.193 -0.853 1.00 0.00 H new