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 171:sc= -4.67! USER MOD Set 1.2: A 57 CYS SG : rot -42:sc= -2.29 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -4.33! C(o=-13!,f=-16!) USER MOD Set 1.4: A 70 CYS SG : rot -85:sc= -1.29 USER MOD Set 2.1: A 28 CYS SG : rot 116:sc= -0.762 USER MOD Set 2.2: A 31 CYS SG : rot 180:sc= -3.8 USER MOD Set 2.3: A 46 CYS SG : rot -154:sc= -0.738 USER MOD Set 2.4: A 49 CYS SG : rot 180:sc= 0.0144 USER MOD Single : A 24 LYS NZ :NH3+ 142:sc= 0.0601 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.488 X(o=-0.49,f=-0.53) USER MOD Single : A 32 SER OG : rot -88:sc= -1.31! USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -3.65! C(o=-3.7!,f=-3.4!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0241) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0186 X(o=-0.019,f=-0.49) USER MOD Single : A 69 SER OG : rot 180:sc= 0.00272 USER MOD Single : A 74 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 75 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.009) USER MOD Single : A 77 LYS NZ :NH3+ -159:sc= 0.00667 (180deg=-0.13) USER MOD Single : A 79 MET CE :methyl -168:sc= -0.0468 (180deg=-0.445) USER MOD Single : A 80 ASN : amide:sc= -8.06! C(o=-8.1!,f=-8.3!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -11.346 1.814 -1.585 1.00 0.00 N ATOM 320 CA PRO A 23 -10.162 1.369 -2.327 1.00 0.00 C ATOM 321 C PRO A 23 -8.862 1.779 -1.644 1.00 0.00 C ATOM 322 O PRO A 23 -8.038 0.933 -1.296 1.00 0.00 O ATOM 323 CB PRO A 23 -10.303 2.078 -3.676 1.00 0.00 C ATOM 324 CG PRO A 23 -11.129 3.284 -3.387 1.00 0.00 C ATOM 325 CD PRO A 23 -12.073 2.885 -2.287 1.00 0.00 C ATOM 0 HA PRO A 23 -10.113 0.283 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.330 2.353 -4.082 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.785 1.435 -4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.503 4.121 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.676 3.604 -4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.294 3.722 -1.624 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.025 2.532 -2.683 1.00 0.00 H new ATOM 333 N LYS A 24 -8.684 3.081 -1.453 1.00 0.00 N ATOM 334 CA LYS A 24 -7.484 3.604 -0.810 1.00 0.00 C ATOM 335 C LYS A 24 -7.572 5.118 -0.643 1.00 0.00 C ATOM 336 O LYS A 24 -7.468 5.867 -1.615 1.00 0.00 O ATOM 337 CB LYS A 24 -6.243 3.242 -1.627 1.00 0.00 C ATOM 338 CG LYS A 24 -5.022 2.935 -0.777 1.00 0.00 C ATOM 339 CD LYS A 24 -4.614 4.132 0.065 1.00 0.00 C ATOM 340 CE LYS A 24 -3.628 5.024 -0.675 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.776 5.806 0.263 1.00 0.00 N ATOM 0 H LYS A 24 -9.356 3.795 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.405 3.151 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.468 2.376 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.008 4.067 -2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.234 2.087 -0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.193 2.643 -1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.499 4.709 0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.166 3.787 0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.994 4.411 -1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.174 5.707 -1.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.809 5.867 -0.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.167 6.764 0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.756 5.334 1.190 1.00 0.00 H new ATOM 355 N PHE A 25 -7.762 5.562 0.595 1.00 0.00 N ATOM 356 CA PHE A 25 -7.863 6.987 0.889 1.00 0.00 C ATOM 357 C PHE A 25 -6.519 7.681 0.685 1.00 0.00 C ATOM 358 O PHE A 25 -5.622 7.579 1.523 1.00 0.00 O ATOM 359 CB PHE A 25 -8.347 7.200 2.324 1.00 0.00 C ATOM 360 CG PHE A 25 -9.028 8.522 2.537 1.00 0.00 C ATOM 361 CD1 PHE A 25 -10.166 8.854 1.819 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.530 9.433 3.455 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.795 10.069 2.013 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.155 10.650 3.653 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.288 10.969 2.930 1.00 0.00 C ATOM 0 H PHE A 25 -7.849 4.956 1.411 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.586 7.424 0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -9.036 6.398 2.589 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.496 7.126 3.001 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.566 8.155 1.099 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.644 9.189 4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.682 10.315 1.448 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.758 11.351 4.372 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.776 11.920 3.081 1.00 0.00 H new ATOM 375 N LEU A 26 -6.387 8.385 -0.433 1.00 0.00 N ATOM 376 CA LEU A 26 -5.153 9.096 -0.748 1.00 0.00 C ATOM 377 C LEU A 26 -5.376 10.605 -0.739 1.00 0.00 C ATOM 378 O LEU A 26 -6.184 11.128 -1.507 1.00 0.00 O ATOM 379 CB LEU A 26 -4.623 8.657 -2.114 1.00 0.00 C ATOM 380 CG LEU A 26 -3.344 9.347 -2.592 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.675 10.644 -3.312 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.410 9.608 -1.419 1.00 0.00 C ATOM 0 H LEU A 26 -7.119 8.479 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.417 8.851 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.442 7.583 -2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.403 8.828 -2.856 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.837 8.686 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.753 11.121 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.305 10.430 -4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.204 11.312 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.505 10.099 -1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.909 10.250 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.146 8.662 -0.946 1.00 0.00 H new ATOM 394 N TRP A 27 -4.655 11.299 0.134 1.00 0.00 N ATOM 395 CA TRP A 27 -4.773 12.749 0.242 1.00 0.00 C ATOM 396 C TRP A 27 -3.429 13.380 0.591 1.00 0.00 C ATOM 397 O TRP A 27 -2.483 12.684 0.961 1.00 0.00 O ATOM 398 CB TRP A 27 -5.814 13.119 1.299 1.00 0.00 C ATOM 399 CG TRP A 27 -5.417 12.722 2.689 1.00 0.00 C ATOM 400 CD1 TRP A 27 -4.308 12.014 3.053 1.00 0.00 C ATOM 401 CD2 TRP A 27 -6.128 13.009 3.898 1.00 0.00 C ATOM 402 NE1 TRP A 27 -4.286 11.843 4.416 1.00 0.00 N ATOM 403 CE2 TRP A 27 -5.391 12.445 4.958 1.00 0.00 C ATOM 404 CE3 TRP A 27 -7.313 13.689 4.189 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.804 12.540 6.284 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.722 13.782 5.506 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.968 13.211 6.540 1.00 0.00 C ATOM 0 H TRP A 27 -3.983 10.881 0.777 1.00 0.00 H new ATOM 0 HA TRP A 27 -5.094 13.136 -0.725 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.983 14.195 1.271 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.761 12.641 1.049 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.558 11.643 2.370 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.564 11.348 4.940 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.899 14.134 3.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.226 12.099 7.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.638 14.303 5.742 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.313 13.303 7.559 1.00 0.00 H new ATOM 418 N CYS A 28 -3.352 14.701 0.471 1.00 0.00 N ATOM 419 CA CYS A 28 -2.124 15.426 0.773 1.00 0.00 C ATOM 420 C CYS A 28 -1.778 15.315 2.255 1.00 0.00 C ATOM 421 O CYS A 28 -2.556 14.784 3.047 1.00 0.00 O ATOM 422 CB CYS A 28 -2.266 16.898 0.380 1.00 0.00 C ATOM 423 SG CYS A 28 -2.181 17.200 -1.414 1.00 0.00 S ATOM 0 H CYS A 28 -4.126 15.291 0.167 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.316 14.979 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.218 17.273 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.480 17.472 0.872 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.316 17.681 -1.827 1.00 0.00 H new ATOM 428 N ALA A 29 -0.605 15.820 2.623 1.00 0.00 N ATOM 429 CA ALA A 29 -0.156 15.780 4.009 1.00 0.00 C ATOM 430 C ALA A 29 -0.364 17.128 4.692 1.00 0.00 C ATOM 431 O ALA A 29 -0.427 17.208 5.919 1.00 0.00 O ATOM 432 CB ALA A 29 1.308 15.371 4.078 1.00 0.00 C ATOM 0 H ALA A 29 0.052 16.262 1.980 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.754 15.038 4.538 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.630 15.345 5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.431 14.382 3.636 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.913 16.092 3.529 1.00 0.00 H new ATOM 438 N GLN A 30 -0.468 18.183 3.891 1.00 0.00 N ATOM 439 CA GLN A 30 -0.667 19.527 4.420 1.00 0.00 C ATOM 440 C GLN A 30 -2.139 19.924 4.357 1.00 0.00 C ATOM 441 O GLN A 30 -2.770 20.171 5.385 1.00 0.00 O ATOM 442 CB GLN A 30 0.179 20.535 3.640 1.00 0.00 C ATOM 443 CG GLN A 30 1.664 20.456 3.957 1.00 0.00 C ATOM 444 CD GLN A 30 1.940 20.376 5.445 1.00 0.00 C ATOM 445 OE1 GLN A 30 1.445 21.191 6.225 1.00 0.00 O ATOM 446 NE2 GLN A 30 2.734 19.391 5.848 1.00 0.00 N ATOM 0 H GLN A 30 -0.418 18.133 2.873 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.353 19.530 5.464 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.034 20.369 2.572 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.178 21.542 3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.091 19.582 3.465 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.167 21.331 3.545 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.122 18.738 5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.956 19.287 6.838 1.00 0.00 H new ATOM 455 N CYS A 31 -2.679 19.984 3.144 1.00 0.00 N ATOM 456 CA CYS A 31 -4.075 20.353 2.947 1.00 0.00 C ATOM 457 C CYS A 31 -5.002 19.207 3.346 1.00 0.00 C ATOM 458 O CYS A 31 -6.110 19.432 3.832 1.00 0.00 O ATOM 459 CB CYS A 31 -4.321 20.737 1.486 1.00 0.00 C ATOM 460 SG CYS A 31 -4.707 19.325 0.401 1.00 0.00 S ATOM 0 H CYS A 31 -2.171 19.782 2.283 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.292 21.211 3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.144 21.450 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.437 21.246 1.101 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.900 19.750 -0.812 1.00 0.00 H new ATOM 465 N SER A 32 -4.539 17.979 3.136 1.00 0.00 N ATOM 466 CA SER A 32 -5.327 16.798 3.470 1.00 0.00 C ATOM 467 C SER A 32 -6.560 16.698 2.578 1.00 0.00 C ATOM 468 O SER A 32 -7.688 16.610 3.064 1.00 0.00 O ATOM 469 CB SER A 32 -5.749 16.840 4.940 1.00 0.00 C ATOM 470 OG SER A 32 -5.827 15.535 5.486 1.00 0.00 O ATOM 0 H SER A 32 -3.623 17.776 2.736 1.00 0.00 H new ATOM 0 HA SER A 32 -4.706 15.918 3.302 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.034 17.434 5.510 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.717 17.334 5.030 1.00 0.00 H new ATOM 0 HG SER A 32 -6.722 15.168 5.329 1.00 0.00 H new ATOM 476 N PHE A 33 -6.337 16.710 1.267 1.00 0.00 N ATOM 477 CA PHE A 33 -7.429 16.622 0.305 1.00 0.00 C ATOM 478 C PHE A 33 -8.025 15.217 0.287 1.00 0.00 C ATOM 479 O PHE A 33 -7.674 14.393 -0.557 1.00 0.00 O ATOM 480 CB PHE A 33 -6.937 16.998 -1.094 1.00 0.00 C ATOM 481 CG PHE A 33 -8.016 17.548 -1.982 1.00 0.00 C ATOM 482 CD1 PHE A 33 -9.167 16.817 -2.230 1.00 0.00 C ATOM 483 CD2 PHE A 33 -7.880 18.796 -2.568 1.00 0.00 C ATOM 484 CE1 PHE A 33 -10.162 17.320 -3.047 1.00 0.00 C ATOM 485 CE2 PHE A 33 -8.872 19.304 -3.385 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.014 18.565 -3.625 1.00 0.00 C ATOM 0 H PHE A 33 -5.410 16.780 0.847 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.206 17.324 0.609 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.140 17.737 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -6.503 16.117 -1.567 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.288 15.843 -1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -6.989 19.378 -2.384 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.054 16.740 -3.233 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.754 20.278 -3.836 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.790 18.960 -4.264 1.00 0.00 H new ATOM 496 N GLY A 34 -8.929 14.951 1.225 1.00 0.00 N ATOM 497 CA GLY A 34 -9.559 13.646 1.299 1.00 0.00 C ATOM 498 C GLY A 34 -10.170 13.220 -0.021 1.00 0.00 C ATOM 499 O GLY A 34 -11.276 13.638 -0.364 1.00 0.00 O ATOM 0 H GLY A 34 -9.236 15.616 1.935 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.820 12.907 1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.334 13.663 2.065 1.00 0.00 H new ATOM 503 N PHE A 35 -9.449 12.389 -0.765 1.00 0.00 N ATOM 504 CA PHE A 35 -9.926 11.909 -2.057 1.00 0.00 C ATOM 505 C PHE A 35 -9.298 10.562 -2.402 1.00 0.00 C ATOM 506 O PHE A 35 -8.340 10.129 -1.760 1.00 0.00 O ATOM 507 CB PHE A 35 -9.607 12.928 -3.152 1.00 0.00 C ATOM 508 CG PHE A 35 -8.162 12.939 -3.560 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.618 11.873 -4.260 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.347 14.013 -3.244 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.288 11.880 -4.635 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.016 14.026 -3.618 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.486 12.958 -4.315 1.00 0.00 C ATOM 0 H PHE A 35 -8.532 12.033 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 35 -11.007 11.781 -1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.221 12.713 -4.027 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.885 13.923 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.240 11.028 -4.515 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.756 14.851 -2.699 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.876 11.043 -5.178 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.392 14.870 -3.365 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.447 12.966 -4.609 1.00 0.00 H new ATOM 523 N ILE A 36 -9.845 9.904 -3.419 1.00 0.00 N ATOM 524 CA ILE A 36 -9.339 8.607 -3.850 1.00 0.00 C ATOM 525 C ILE A 36 -8.563 8.726 -5.157 1.00 0.00 C ATOM 526 O ILE A 36 -8.939 9.490 -6.047 1.00 0.00 O ATOM 527 CB ILE A 36 -10.481 7.590 -4.035 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.334 7.513 -2.767 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.919 6.221 -4.386 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.661 6.778 -1.629 1.00 0.00 C ATOM 0 H ILE A 36 -10.639 10.248 -3.960 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.671 8.252 -3.065 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.115 7.922 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.578 8.524 -2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -12.276 7.017 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.738 5.513 -4.514 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.350 6.288 -5.313 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.266 5.879 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -11.323 6.763 -0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.441 5.755 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.733 7.286 -1.366 1.00 0.00 H new ATOM 542 N TYR A 37 -7.481 7.965 -5.268 1.00 0.00 N ATOM 543 CA TYR A 37 -6.651 7.985 -6.466 1.00 0.00 C ATOM 544 C TYR A 37 -6.756 6.665 -7.224 1.00 0.00 C ATOM 545 O TYR A 37 -6.800 6.645 -8.454 1.00 0.00 O ATOM 546 CB TYR A 37 -5.192 8.259 -6.098 1.00 0.00 C ATOM 547 CG TYR A 37 -4.444 7.031 -5.631 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.768 6.410 -4.431 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.412 6.492 -6.390 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.087 5.288 -4.000 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.727 5.369 -5.968 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.068 4.771 -4.772 1.00 0.00 C ATOM 553 OH TYR A 37 -2.386 3.654 -4.348 1.00 0.00 O ATOM 0 H TYR A 37 -7.158 7.326 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.012 8.785 -7.113 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.680 8.678 -6.964 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.160 9.014 -5.313 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.566 6.812 -3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.141 6.959 -7.325 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.351 4.818 -3.064 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.929 4.961 -6.571 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.700 3.419 -5.008 1.00 0.00 H new ATOM 563 N GLU A 38 -6.796 5.564 -6.480 1.00 0.00 N ATOM 564 CA GLU A 38 -6.896 4.240 -7.081 1.00 0.00 C ATOM 565 C GLU A 38 -6.050 4.152 -8.348 1.00 0.00 C ATOM 566 O GLU A 38 -6.549 3.802 -9.417 1.00 0.00 O ATOM 567 CB GLU A 38 -8.355 3.911 -7.405 1.00 0.00 C ATOM 568 CG GLU A 38 -9.089 3.219 -6.268 1.00 0.00 C ATOM 569 CD GLU A 38 -10.497 2.806 -6.650 1.00 0.00 C ATOM 570 OE1 GLU A 38 -11.335 3.702 -6.886 1.00 0.00 O ATOM 571 OE2 GLU A 38 -10.763 1.588 -6.713 1.00 0.00 O ATOM 0 H GLU A 38 -6.761 5.563 -5.461 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.518 3.513 -6.361 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.879 4.833 -7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.388 3.274 -8.289 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.526 2.338 -5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.131 3.887 -5.408 1.00 0.00 H new ATOM 578 N ARG A 39 -4.767 4.473 -8.219 1.00 0.00 N ATOM 579 CA ARG A 39 -3.851 4.432 -9.353 1.00 0.00 C ATOM 580 C ARG A 39 -2.731 3.425 -9.112 1.00 0.00 C ATOM 581 O ARG A 39 -2.351 3.167 -7.970 1.00 0.00 O ATOM 582 CB ARG A 39 -3.259 5.820 -9.607 1.00 0.00 C ATOM 583 CG ARG A 39 -2.783 6.027 -11.035 1.00 0.00 C ATOM 584 CD ARG A 39 -3.936 6.383 -11.960 1.00 0.00 C ATOM 585 NE ARG A 39 -3.504 6.516 -13.349 1.00 0.00 N ATOM 586 CZ ARG A 39 -3.271 5.482 -14.148 1.00 0.00 C ATOM 587 NH1 ARG A 39 -3.429 4.244 -13.700 1.00 0.00 N ATOM 588 NH2 ARG A 39 -2.880 5.684 -15.400 1.00 0.00 N ATOM 0 H ARG A 39 -4.338 4.764 -7.341 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.414 4.118 -10.232 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.009 6.575 -9.370 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.422 5.979 -8.927 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.037 6.821 -11.059 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.295 5.120 -11.392 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.706 5.614 -11.892 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.389 7.318 -11.631 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.374 7.455 -13.726 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.730 4.084 -12.739 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.249 3.452 -14.317 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.758 6.635 -15.749 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.701 4.889 -16.013 1.00 0.00 H new ATOM 602 N GLU A 40 -2.208 2.859 -10.195 1.00 0.00 N ATOM 603 CA GLU A 40 -1.132 1.879 -10.100 1.00 0.00 C ATOM 604 C GLU A 40 0.210 2.565 -9.865 1.00 0.00 C ATOM 605 O GLU A 40 1.018 2.110 -9.057 1.00 0.00 O ATOM 606 CB GLU A 40 -1.069 1.033 -11.373 1.00 0.00 C ATOM 607 CG GLU A 40 -0.679 1.823 -12.610 1.00 0.00 C ATOM 608 CD GLU A 40 -0.920 1.054 -13.895 1.00 0.00 C ATOM 609 OE1 GLU A 40 -0.617 -0.157 -13.927 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.413 1.664 -14.867 1.00 0.00 O ATOM 0 H GLU A 40 -2.511 3.062 -11.147 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.341 1.229 -9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.352 0.225 -11.227 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.041 0.570 -11.540 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.247 2.753 -12.636 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.375 2.094 -12.546 1.00 0.00 H new ATOM 617 N GLN A 41 0.439 3.663 -10.579 1.00 0.00 N ATOM 618 CA GLN A 41 1.684 4.412 -10.449 1.00 0.00 C ATOM 619 C GLN A 41 1.730 5.167 -9.125 1.00 0.00 C ATOM 620 O GLN A 41 0.695 5.565 -8.589 1.00 0.00 O ATOM 621 CB GLN A 41 1.838 5.391 -11.614 1.00 0.00 C ATOM 622 CG GLN A 41 0.678 6.364 -11.749 1.00 0.00 C ATOM 623 CD GLN A 41 1.082 7.665 -12.413 1.00 0.00 C ATOM 624 OE1 GLN A 41 1.940 7.685 -13.297 1.00 0.00 O ATOM 625 NE2 GLN A 41 0.465 8.763 -11.991 1.00 0.00 N ATOM 0 H GLN A 41 -0.220 4.053 -11.252 1.00 0.00 H new ATOM 0 HA GLN A 41 2.510 3.701 -10.469 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.761 5.955 -11.484 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.938 4.827 -12.541 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.118 5.896 -12.329 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.270 6.576 -10.761 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.240 8.702 -11.256 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.696 9.668 -12.402 1.00 0.00 H new ATOM 634 N LEU A 42 2.935 5.361 -8.602 1.00 0.00 N ATOM 635 CA LEU A 42 3.116 6.069 -7.339 1.00 0.00 C ATOM 636 C LEU A 42 2.932 7.571 -7.526 1.00 0.00 C ATOM 637 O LEU A 42 2.752 8.309 -6.558 1.00 0.00 O ATOM 638 CB LEU A 42 4.505 5.781 -6.765 1.00 0.00 C ATOM 639 CG LEU A 42 4.614 4.560 -5.851 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.040 4.033 -5.832 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.152 4.906 -4.443 1.00 0.00 C ATOM 0 H LEU A 42 3.802 5.038 -9.032 1.00 0.00 H new ATOM 0 HA LEU A 42 2.360 5.713 -6.639 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.199 5.651 -7.595 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.835 6.658 -6.207 1.00 0.00 H new ATOM 0 HG LEU A 42 3.965 3.777 -6.243 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.098 3.164 -5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.335 3.746 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.710 4.810 -5.465 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.236 4.026 -3.806 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.775 5.705 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.113 5.235 -4.471 1.00 0.00 H new ATOM 653 N GLU A 43 2.977 8.017 -8.778 1.00 0.00 N ATOM 654 CA GLU A 43 2.813 9.432 -9.090 1.00 0.00 C ATOM 655 C GLU A 43 1.388 9.893 -8.796 1.00 0.00 C ATOM 656 O GLU A 43 0.441 9.480 -9.464 1.00 0.00 O ATOM 657 CB GLU A 43 3.153 9.695 -10.559 1.00 0.00 C ATOM 658 CG GLU A 43 4.629 9.530 -10.881 1.00 0.00 C ATOM 659 CD GLU A 43 4.920 9.662 -12.363 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.030 9.332 -13.174 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.038 10.096 -12.712 1.00 0.00 O ATOM 0 H GLU A 43 3.125 7.420 -9.591 1.00 0.00 H new ATOM 0 HA GLU A 43 3.497 9.999 -8.458 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.575 9.015 -11.184 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.844 10.707 -10.819 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.202 10.278 -10.334 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.966 8.553 -10.534 1.00 0.00 H new ATOM 668 N ALA A 44 1.246 10.751 -7.791 1.00 0.00 N ATOM 669 CA ALA A 44 -0.061 11.269 -7.409 1.00 0.00 C ATOM 670 C ALA A 44 -0.066 12.794 -7.401 1.00 0.00 C ATOM 671 O ALA A 44 0.883 13.427 -6.938 1.00 0.00 O ATOM 672 CB ALA A 44 -0.464 10.731 -6.044 1.00 0.00 C ATOM 0 H ALA A 44 2.020 11.102 -7.227 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.788 10.933 -8.149 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.443 11.126 -5.771 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.510 9.643 -6.081 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.271 11.038 -5.300 1.00 0.00 H new ATOM 678 N THR A 45 -1.142 13.380 -7.919 1.00 0.00 N ATOM 679 CA THR A 45 -1.269 14.831 -7.973 1.00 0.00 C ATOM 680 C THR A 45 -2.526 15.300 -7.249 1.00 0.00 C ATOM 681 O THR A 45 -3.574 14.658 -7.324 1.00 0.00 O ATOM 682 CB THR A 45 -1.309 15.337 -9.427 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.126 14.928 -10.121 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.430 16.853 -9.470 1.00 0.00 C ATOM 0 H THR A 45 -1.937 12.872 -8.307 1.00 0.00 H new ATOM 0 HA THR A 45 -0.391 15.244 -7.476 1.00 0.00 H new ATOM 0 HB THR A 45 -2.183 14.905 -9.914 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.160 15.252 -11.045 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.456 17.187 -10.507 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.347 17.159 -8.967 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.573 17.301 -8.967 1.00 0.00 H new ATOM 692 N CYS A 46 -2.415 16.424 -6.548 1.00 0.00 N ATOM 693 CA CYS A 46 -3.543 16.980 -5.810 1.00 0.00 C ATOM 694 C CYS A 46 -4.335 17.953 -6.679 1.00 0.00 C ATOM 695 O CYS A 46 -3.775 18.804 -7.370 1.00 0.00 O ATOM 696 CB CYS A 46 -3.052 17.690 -4.547 1.00 0.00 C ATOM 697 SG CYS A 46 -4.389 18.279 -3.459 1.00 0.00 S ATOM 0 H CYS A 46 -1.555 16.968 -6.476 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.200 16.158 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.414 17.008 -3.985 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.433 18.539 -4.837 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.964 19.286 -2.756 1.00 0.00 H new ATOM 702 N PRO A 47 -5.670 17.825 -6.644 1.00 0.00 N ATOM 703 CA PRO A 47 -6.568 18.684 -7.421 1.00 0.00 C ATOM 704 C PRO A 47 -6.593 20.117 -6.901 1.00 0.00 C ATOM 705 O PRO A 47 -7.308 20.967 -7.432 1.00 0.00 O ATOM 706 CB PRO A 47 -7.937 18.024 -7.238 1.00 0.00 C ATOM 707 CG PRO A 47 -7.834 17.290 -5.946 1.00 0.00 C ATOM 708 CD PRO A 47 -6.405 16.832 -5.843 1.00 0.00 C ATOM 0 HA PRO A 47 -6.255 18.765 -8.462 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.734 18.767 -7.209 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.163 17.346 -8.061 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.098 17.935 -5.108 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.518 16.442 -5.923 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.062 16.816 -4.809 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.277 15.824 -6.237 1.00 0.00 H new ATOM 716 N GLN A 48 -5.809 20.378 -5.860 1.00 0.00 N ATOM 717 CA GLN A 48 -5.743 21.709 -5.268 1.00 0.00 C ATOM 718 C GLN A 48 -4.315 22.244 -5.291 1.00 0.00 C ATOM 719 O GLN A 48 -4.065 23.354 -5.761 1.00 0.00 O ATOM 720 CB GLN A 48 -6.266 21.677 -3.830 1.00 0.00 C ATOM 721 CG GLN A 48 -5.786 22.845 -2.983 1.00 0.00 C ATOM 722 CD GLN A 48 -6.774 23.221 -1.896 1.00 0.00 C ATOM 723 OE1 GLN A 48 -6.964 22.481 -0.931 1.00 0.00 O ATOM 724 NE2 GLN A 48 -7.408 24.378 -2.048 1.00 0.00 N ATOM 0 H GLN A 48 -5.211 19.686 -5.409 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.371 22.375 -5.860 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.356 21.676 -3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.954 20.745 -3.359 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.829 22.590 -2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.612 23.708 -3.626 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.219 24.960 -2.864 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.084 24.685 -1.348 1.00 0.00 H new ATOM 733 N CYS A 49 -3.382 21.448 -4.779 1.00 0.00 N ATOM 734 CA CYS A 49 -1.979 21.842 -4.740 1.00 0.00 C ATOM 735 C CYS A 49 -1.297 21.561 -6.076 1.00 0.00 C ATOM 736 O CYS A 49 -0.343 22.241 -6.454 1.00 0.00 O ATOM 737 CB CYS A 49 -1.251 21.100 -3.618 1.00 0.00 C ATOM 738 SG CYS A 49 -2.107 21.156 -2.011 1.00 0.00 S ATOM 0 H CYS A 49 -3.572 20.526 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.934 22.914 -4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.120 20.058 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.255 21.526 -3.502 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.415 20.499 -1.128 1.00 0.00 H new ATOM 743 N HIS A 50 -1.794 20.554 -6.787 1.00 0.00 N ATOM 744 CA HIS A 50 -1.234 20.183 -8.082 1.00 0.00 C ATOM 745 C HIS A 50 0.235 19.793 -7.947 1.00 0.00 C ATOM 746 O HIS A 50 1.039 20.053 -8.841 1.00 0.00 O ATOM 747 CB HIS A 50 -1.378 21.338 -9.074 1.00 0.00 C ATOM 748 CG HIS A 50 -2.789 21.814 -9.237 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.144 23.146 -9.188 1.00 0.00 N ATOM 750 CD2 HIS A 50 -3.935 21.128 -9.452 1.00 0.00 C ATOM 751 CE1 HIS A 50 -4.448 23.258 -9.364 1.00 0.00 C ATOM 752 NE2 HIS A 50 -4.952 22.048 -9.527 1.00 0.00 N ATOM 0 H HIS A 50 -2.583 19.980 -6.489 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.788 19.322 -8.456 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.758 22.171 -8.742 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.995 21.023 -10.045 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.032 20.057 -9.547 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.007 24.182 -9.373 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.937 21.832 -9.683 1.00 0.00 H new ATOM 760 N GLN A 51 0.575 19.169 -6.824 1.00 0.00 N ATOM 761 CA GLN A 51 1.948 18.745 -6.573 1.00 0.00 C ATOM 762 C GLN A 51 2.072 17.227 -6.653 1.00 0.00 C ATOM 763 O GLN A 51 1.215 16.495 -6.156 1.00 0.00 O ATOM 764 CB GLN A 51 2.412 19.234 -5.200 1.00 0.00 C ATOM 765 CG GLN A 51 3.765 18.682 -4.782 1.00 0.00 C ATOM 766 CD GLN A 51 4.884 19.121 -5.705 1.00 0.00 C ATOM 767 OE1 GLN A 51 4.865 20.229 -6.241 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.869 18.251 -5.897 1.00 0.00 N ATOM 0 H GLN A 51 -0.080 18.946 -6.074 1.00 0.00 H new ATOM 0 HA GLN A 51 2.584 19.185 -7.342 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.460 20.323 -5.209 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.669 18.954 -4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.988 19.008 -3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.719 17.593 -4.765 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.845 17.343 -5.433 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.649 18.491 -6.509 1.00 0.00 H new ATOM 777 N THR A 52 3.145 16.758 -7.283 1.00 0.00 N ATOM 778 CA THR A 52 3.380 15.327 -7.430 1.00 0.00 C ATOM 779 C THR A 52 4.033 14.746 -6.181 1.00 0.00 C ATOM 780 O THR A 52 5.219 14.961 -5.931 1.00 0.00 O ATOM 781 CB THR A 52 4.273 15.027 -8.649 1.00 0.00 C ATOM 782 OG1 THR A 52 3.737 15.659 -9.817 1.00 0.00 O ATOM 783 CG2 THR A 52 4.385 13.528 -8.882 1.00 0.00 C ATOM 0 H THR A 52 3.865 17.349 -7.699 1.00 0.00 H new ATOM 0 HA THR A 52 2.406 14.860 -7.578 1.00 0.00 H new ATOM 0 HB THR A 52 5.269 15.422 -8.448 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.311 15.465 -10.587 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.020 13.341 -9.748 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.822 13.055 -8.002 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.394 13.113 -9.063 1.00 0.00 H new ATOM 791 N PHE A 53 3.251 14.009 -5.399 1.00 0.00 N ATOM 792 CA PHE A 53 3.754 13.397 -4.175 1.00 0.00 C ATOM 793 C PHE A 53 3.455 11.901 -4.152 1.00 0.00 C ATOM 794 O PHE A 53 2.480 11.442 -4.748 1.00 0.00 O ATOM 795 CB PHE A 53 3.132 14.071 -2.950 1.00 0.00 C ATOM 796 CG PHE A 53 1.662 13.802 -2.798 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.732 14.540 -3.512 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.211 12.810 -1.943 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.621 14.294 -3.374 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.141 12.560 -1.801 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.058 13.302 -2.519 1.00 0.00 C ATOM 0 H PHE A 53 2.267 13.821 -5.591 1.00 0.00 H new ATOM 0 HA PHE A 53 4.835 13.534 -4.148 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.650 13.728 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.291 15.147 -3.018 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.068 15.316 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.924 12.225 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.336 14.878 -3.935 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.480 11.785 -1.129 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.115 13.107 -2.412 1.00 0.00 H new ATOM 811 N CYS A 54 4.301 11.145 -3.461 1.00 0.00 N ATOM 812 CA CYS A 54 4.130 9.701 -3.360 1.00 0.00 C ATOM 813 C CYS A 54 2.810 9.356 -2.678 1.00 0.00 C ATOM 814 O CYS A 54 2.290 10.133 -1.877 1.00 0.00 O ATOM 815 CB CYS A 54 5.295 9.081 -2.585 1.00 0.00 C ATOM 816 SG CYS A 54 5.386 7.266 -2.705 1.00 0.00 S ATOM 0 H CYS A 54 5.113 11.509 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 54 4.115 9.291 -4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.229 9.506 -2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.209 9.361 -1.535 1.00 0.00 H new ATOM 0 HG CYS A 54 6.502 6.852 -2.183 1.00 0.00 H new ATOM 821 N VAL A 55 2.272 8.184 -3.001 1.00 0.00 N ATOM 822 CA VAL A 55 1.013 7.734 -2.419 1.00 0.00 C ATOM 823 C VAL A 55 1.254 6.873 -1.185 1.00 0.00 C ATOM 824 O VAL A 55 0.325 6.565 -0.439 1.00 0.00 O ATOM 825 CB VAL A 55 0.179 6.932 -3.436 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.294 7.832 -4.567 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.984 5.760 -3.978 1.00 0.00 C ATOM 0 H VAL A 55 2.689 7.529 -3.663 1.00 0.00 H new ATOM 0 HA VAL A 55 0.460 8.628 -2.132 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.700 6.536 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.881 7.248 -5.275 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.909 8.635 -4.160 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.569 8.260 -5.077 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.380 5.204 -4.695 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.882 6.132 -4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.268 5.103 -3.156 1.00 0.00 H new ATOM 837 N ARG A 56 2.509 6.488 -0.975 1.00 0.00 N ATOM 838 CA ARG A 56 2.874 5.661 0.169 1.00 0.00 C ATOM 839 C ARG A 56 3.418 6.519 1.308 1.00 0.00 C ATOM 840 O ARG A 56 2.781 6.661 2.352 1.00 0.00 O ATOM 841 CB ARG A 56 3.914 4.617 -0.240 1.00 0.00 C ATOM 842 CG ARG A 56 3.336 3.465 -1.046 1.00 0.00 C ATOM 843 CD ARG A 56 4.365 2.366 -1.262 1.00 0.00 C ATOM 844 NE ARG A 56 3.738 1.065 -1.482 1.00 0.00 N ATOM 845 CZ ARG A 56 3.303 0.650 -2.667 1.00 0.00 C ATOM 846 NH1 ARG A 56 3.427 1.429 -3.733 1.00 0.00 N ATOM 847 NH2 ARG A 56 2.743 -0.547 -2.787 1.00 0.00 N ATOM 0 H ARG A 56 3.290 6.736 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 56 1.976 5.151 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.694 5.104 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.390 4.219 0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.468 3.056 -0.528 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.987 3.833 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 56 4.989 2.617 -2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.023 2.310 -0.395 1.00 0.00 H new ATOM 0 HE ARG A 56 3.628 0.441 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 56 3.857 2.350 -3.645 1.00 0.00 H new ATOM 0 HH12 ARG A 56 3.092 1.108 -4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 56 2.646 -1.149 -1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 56 2.409 -0.865 -3.697 1.00 0.00 H new ATOM 861 N CYS A 57 4.601 7.087 1.100 1.00 0.00 N ATOM 862 CA CYS A 57 5.233 7.930 2.108 1.00 0.00 C ATOM 863 C CYS A 57 4.569 9.303 2.164 1.00 0.00 C ATOM 864 O CYS A 57 4.683 10.021 3.157 1.00 0.00 O ATOM 865 CB CYS A 57 6.726 8.085 1.810 1.00 0.00 C ATOM 866 SG CYS A 57 7.093 8.611 0.105 1.00 0.00 S ATOM 0 H CYS A 57 5.142 6.979 0.242 1.00 0.00 H new ATOM 0 HA CYS A 57 5.111 7.447 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.150 8.812 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.224 7.135 2.001 1.00 0.00 H new ATOM 0 HG CYS A 57 6.329 7.963 -0.723 1.00 0.00 H new ATOM 871 N LYS A 58 3.873 9.661 1.090 1.00 0.00 N ATOM 872 CA LYS A 58 3.188 10.946 1.015 1.00 0.00 C ATOM 873 C LYS A 58 4.182 12.099 1.119 1.00 0.00 C ATOM 874 O LYS A 58 3.938 13.079 1.822 1.00 0.00 O ATOM 875 CB LYS A 58 2.144 11.057 2.129 1.00 0.00 C ATOM 876 CG LYS A 58 0.739 10.689 1.684 1.00 0.00 C ATOM 877 CD LYS A 58 0.609 9.198 1.423 1.00 0.00 C ATOM 878 CE LYS A 58 -0.801 8.703 1.707 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.064 8.587 3.168 1.00 0.00 N ATOM 0 H LYS A 58 3.769 9.079 0.259 1.00 0.00 H new ATOM 0 HA LYS A 58 2.687 11.007 0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.436 10.409 2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.140 12.078 2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.024 10.989 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.487 11.241 0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.868 8.985 0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.319 8.655 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.523 9.387 1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.947 7.732 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.965 8.091 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.294 8.052 3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.117 9.537 3.588 1.00 0.00 H new ATOM 893 N ARG A 59 5.301 11.975 0.413 1.00 0.00 N ATOM 894 CA ARG A 59 6.331 13.007 0.426 1.00 0.00 C ATOM 895 C ARG A 59 6.635 13.489 -0.989 1.00 0.00 C ATOM 896 O ARG A 59 6.311 12.816 -1.967 1.00 0.00 O ATOM 897 CB ARG A 59 7.607 12.475 1.081 1.00 0.00 C ATOM 898 CG ARG A 59 8.580 11.846 0.097 1.00 0.00 C ATOM 899 CD ARG A 59 9.888 11.466 0.773 1.00 0.00 C ATOM 900 NE ARG A 59 9.713 10.377 1.731 1.00 0.00 N ATOM 901 CZ ARG A 59 10.540 10.151 2.746 1.00 0.00 C ATOM 902 NH1 ARG A 59 11.593 10.935 2.934 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.314 9.140 3.575 1.00 0.00 N ATOM 0 H ARG A 59 5.518 11.170 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 59 5.958 13.851 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.107 13.293 1.601 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.337 11.736 1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.128 10.959 -0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.779 12.544 -0.716 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.614 11.170 0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.298 12.337 1.285 1.00 0.00 H new ATOM 0 HE ARG A 59 8.912 9.756 1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.769 11.713 2.299 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.227 10.760 3.714 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.505 8.535 3.433 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.950 8.967 4.354 1.00 0.00 H new ATOM 917 N GLN A 60 7.260 14.658 -1.089 1.00 0.00 N ATOM 918 CA GLN A 60 7.606 15.230 -2.384 1.00 0.00 C ATOM 919 C GLN A 60 8.179 14.166 -3.314 1.00 0.00 C ATOM 920 O GLN A 60 9.231 13.589 -3.039 1.00 0.00 O ATOM 921 CB GLN A 60 8.614 16.368 -2.210 1.00 0.00 C ATOM 922 CG GLN A 60 8.522 17.434 -3.290 1.00 0.00 C ATOM 923 CD GLN A 60 9.709 18.376 -3.283 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.004 19.013 -2.271 1.00 0.00 O ATOM 925 NE2 GLN A 60 10.397 18.470 -4.414 1.00 0.00 N ATOM 0 H GLN A 60 7.537 15.227 -0.289 1.00 0.00 H new ATOM 0 HA GLN A 60 6.695 15.626 -2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.458 16.834 -1.237 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.622 15.952 -2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.451 16.952 -4.265 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.606 18.009 -3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 60 10.117 17.923 -5.228 1.00 0.00 H new ATOM 0 HE22 GLN A 60 11.206 19.089 -4.469 1.00 0.00 H new ATOM 934 N TRP A 61 7.480 13.910 -4.414 1.00 0.00 N ATOM 935 CA TRP A 61 7.920 12.914 -5.384 1.00 0.00 C ATOM 936 C TRP A 61 9.235 13.329 -6.033 1.00 0.00 C ATOM 937 O TRP A 61 9.583 14.510 -6.051 1.00 0.00 O ATOM 938 CB TRP A 61 6.849 12.711 -6.458 1.00 0.00 C ATOM 939 CG TRP A 61 7.125 11.545 -7.359 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.440 11.593 -8.687 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.109 10.160 -6.997 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.620 10.320 -9.173 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.424 9.424 -8.156 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.862 9.470 -5.807 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.496 8.033 -8.157 1.00 0.00 C ATOM 946 CZ3 TRP A 61 6.933 8.090 -5.810 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.249 7.384 -6.979 1.00 0.00 C ATOM 0 H TRP A 61 6.607 14.378 -4.656 1.00 0.00 H new ATOM 0 HA TRP A 61 8.079 11.974 -4.856 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.883 12.567 -5.975 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.772 13.616 -7.060 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.534 12.498 -9.269 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.861 10.081 -10.135 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.620 10.006 -4.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.738 7.486 -9.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.742 7.546 -4.897 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.298 6.306 -6.949 1.00 0.00 H new ATOM 958 N GLU A 62 9.962 12.352 -6.565 1.00 0.00 N ATOM 959 CA GLU A 62 11.241 12.618 -7.215 1.00 0.00 C ATOM 960 C GLU A 62 11.520 11.591 -8.308 1.00 0.00 C ATOM 961 O GLU A 62 11.185 10.415 -8.169 1.00 0.00 O ATOM 962 CB GLU A 62 12.373 12.604 -6.186 1.00 0.00 C ATOM 963 CG GLU A 62 13.716 13.034 -6.753 1.00 0.00 C ATOM 964 CD GLU A 62 13.948 14.528 -6.635 1.00 0.00 C ATOM 965 OE1 GLU A 62 14.290 14.990 -5.526 1.00 0.00 O ATOM 966 OE2 GLU A 62 13.788 15.234 -7.652 1.00 0.00 O ATOM 0 H GLU A 62 9.688 11.370 -6.559 1.00 0.00 H new ATOM 0 HA GLU A 62 11.188 13.605 -7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.109 13.263 -5.359 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.467 11.599 -5.775 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.513 12.504 -6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.773 12.743 -7.802 1.00 0.00 H new ATOM 973 N GLU A 63 12.134 12.046 -9.396 1.00 0.00 N ATOM 974 CA GLU A 63 12.457 11.167 -10.514 1.00 0.00 C ATOM 975 C GLU A 63 13.220 9.935 -10.035 1.00 0.00 C ATOM 976 O GLU A 63 13.147 8.871 -10.649 1.00 0.00 O ATOM 977 CB GLU A 63 13.283 11.918 -11.560 1.00 0.00 C ATOM 978 CG GLU A 63 12.505 13.001 -12.288 1.00 0.00 C ATOM 979 CD GLU A 63 12.999 13.222 -13.704 1.00 0.00 C ATOM 980 OE1 GLU A 63 14.231 13.215 -13.910 1.00 0.00 O ATOM 981 OE2 GLU A 63 12.155 13.403 -14.606 1.00 0.00 O ATOM 0 H GLU A 63 12.417 13.017 -9.527 1.00 0.00 H new ATOM 0 HA GLU A 63 11.521 10.840 -10.968 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.147 12.369 -11.073 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.665 11.204 -12.290 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.450 12.730 -12.314 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.581 13.935 -11.731 1.00 0.00 H new ATOM 988 N GLN A 64 13.951 10.090 -8.936 1.00 0.00 N ATOM 989 CA GLN A 64 14.728 8.991 -8.376 1.00 0.00 C ATOM 990 C GLN A 64 13.825 8.000 -7.649 1.00 0.00 C ATOM 991 O GLN A 64 14.062 6.792 -7.677 1.00 0.00 O ATOM 992 CB GLN A 64 15.792 9.528 -7.416 1.00 0.00 C ATOM 993 CG GLN A 64 16.680 10.598 -8.030 1.00 0.00 C ATOM 994 CD GLN A 64 17.477 10.086 -9.214 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.057 9.001 -9.165 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.509 10.867 -10.288 1.00 0.00 N ATOM 0 H GLN A 64 14.021 10.965 -8.416 1.00 0.00 H new ATOM 0 HA GLN A 64 15.219 8.471 -9.199 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.300 9.938 -6.534 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.415 8.700 -7.078 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.063 11.438 -8.348 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.366 10.975 -7.271 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.014 11.759 -10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.029 10.575 -11.116 1.00 0.00 H new ATOM 1005 N HIS A 65 12.788 8.519 -6.998 1.00 0.00 N ATOM 1006 CA HIS A 65 11.849 7.679 -6.264 1.00 0.00 C ATOM 1007 C HIS A 65 11.117 6.729 -7.208 1.00 0.00 C ATOM 1008 O HIS A 65 10.656 5.664 -6.797 1.00 0.00 O ATOM 1009 CB HIS A 65 10.840 8.545 -5.510 1.00 0.00 C ATOM 1010 CG HIS A 65 10.201 7.847 -4.349 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.007 6.483 -4.305 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.713 8.333 -3.183 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.425 6.159 -3.164 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.236 7.264 -2.465 1.00 0.00 N ATOM 0 H HIS A 65 12.577 9.516 -6.964 1.00 0.00 H new ATOM 0 HA HIS A 65 12.415 7.085 -5.546 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.341 9.444 -5.152 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.062 8.868 -6.202 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.272 5.826 -5.039 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.701 9.368 -2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.151 5.161 -2.855 1.00 0.00 H new ATOM 1022 N ARG A 66 11.013 7.123 -8.473 1.00 0.00 N ATOM 1023 CA ARG A 66 10.336 6.308 -9.474 1.00 0.00 C ATOM 1024 C ARG A 66 10.919 4.898 -9.512 1.00 0.00 C ATOM 1025 O ARG A 66 10.213 3.917 -9.284 1.00 0.00 O ATOM 1026 CB ARG A 66 10.451 6.957 -10.854 1.00 0.00 C ATOM 1027 CG ARG A 66 9.286 7.871 -11.196 1.00 0.00 C ATOM 1028 CD ARG A 66 9.671 8.891 -12.256 1.00 0.00 C ATOM 1029 NE ARG A 66 9.443 8.388 -13.608 1.00 0.00 N ATOM 1030 CZ ARG A 66 10.330 7.665 -14.283 1.00 0.00 C ATOM 1031 NH1 ARG A 66 11.498 7.363 -13.733 1.00 0.00 N ATOM 1032 NH2 ARG A 66 10.050 7.244 -15.509 1.00 0.00 N ATOM 0 H ARG A 66 11.389 8.002 -8.829 1.00 0.00 H new ATOM 0 HA ARG A 66 9.283 6.240 -9.199 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.377 7.530 -10.901 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.522 6.174 -11.609 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.446 7.274 -11.552 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.951 8.388 -10.297 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.094 9.804 -12.107 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.722 9.155 -12.140 1.00 0.00 H new ATOM 0 HE ARG A 66 8.554 8.604 -14.059 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.717 7.686 -12.790 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.178 6.808 -14.252 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.153 7.475 -15.935 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.732 6.689 -16.026 1.00 0.00 H new ATOM 1046 N GLY A 67 12.213 4.806 -9.804 1.00 0.00 N ATOM 1047 CA GLY A 67 12.869 3.513 -9.868 1.00 0.00 C ATOM 1048 C GLY A 67 13.289 3.008 -8.502 1.00 0.00 C ATOM 1049 O GLY A 67 14.082 2.072 -8.396 1.00 0.00 O ATOM 0 H GLY A 67 12.819 5.604 -9.997 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.196 2.790 -10.328 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.746 3.586 -10.511 1.00 0.00 H new ATOM 1053 N ARG A 68 12.758 3.629 -7.454 1.00 0.00 N ATOM 1054 CA ARG A 68 13.085 3.239 -6.088 1.00 0.00 C ATOM 1055 C ARG A 68 11.835 3.225 -5.212 1.00 0.00 C ATOM 1056 O ARG A 68 10.729 3.481 -5.688 1.00 0.00 O ATOM 1057 CB ARG A 68 14.124 4.193 -5.496 1.00 0.00 C ATOM 1058 CG ARG A 68 15.428 4.233 -6.277 1.00 0.00 C ATOM 1059 CD ARG A 68 16.298 5.404 -5.847 1.00 0.00 C ATOM 1060 NE ARG A 68 17.604 5.384 -6.501 1.00 0.00 N ATOM 1061 CZ ARG A 68 17.820 5.848 -7.727 1.00 0.00 C ATOM 1062 NH1 ARG A 68 16.821 6.366 -8.428 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.037 5.794 -8.253 1.00 0.00 N ATOM 0 H ARG A 68 12.099 4.405 -7.525 1.00 0.00 H new ATOM 0 HA ARG A 68 13.501 2.232 -6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.702 5.197 -5.457 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.334 3.896 -4.469 1.00 0.00 H new ATOM 0 HG2 ARG A 68 15.972 3.300 -6.128 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.213 4.310 -7.343 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.789 6.339 -6.082 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.433 5.377 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 68 18.394 4.992 -5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 68 15.884 6.409 -8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 68 16.989 6.722 -9.369 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.807 5.396 -7.716 1.00 0.00 H new ATOM 0 HH22 ARG A 68 19.202 6.150 -9.194 1.00 0.00 H new ATOM 1077 N SER A 69 12.020 2.923 -3.931 1.00 0.00 N ATOM 1078 CA SER A 69 10.907 2.871 -2.990 1.00 0.00 C ATOM 1079 C SER A 69 11.025 3.978 -1.948 1.00 0.00 C ATOM 1080 O SER A 69 12.004 4.725 -1.926 1.00 0.00 O ATOM 1081 CB SER A 69 10.860 1.507 -2.298 1.00 0.00 C ATOM 1082 OG SER A 69 12.008 1.303 -1.493 1.00 0.00 O ATOM 0 H SER A 69 12.930 2.711 -3.521 1.00 0.00 H new ATOM 0 HA SER A 69 9.983 3.019 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 69 9.963 1.439 -1.682 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.792 0.718 -3.047 1.00 0.00 H new ATOM 0 HG SER A 69 11.953 0.425 -1.061 1.00 0.00 H new ATOM 1088 N CYS A 70 10.019 4.080 -1.085 1.00 0.00 N ATOM 1089 CA CYS A 70 10.008 5.096 -0.039 1.00 0.00 C ATOM 1090 C CYS A 70 11.260 5.000 0.826 1.00 0.00 C ATOM 1091 O CYS A 70 11.787 6.012 1.288 1.00 0.00 O ATOM 1092 CB CYS A 70 8.759 4.946 0.832 1.00 0.00 C ATOM 1093 SG CYS A 70 7.205 4.820 -0.110 1.00 0.00 S ATOM 0 H CYS A 70 9.201 3.471 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 70 9.994 6.075 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.867 4.057 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.694 5.800 1.506 1.00 0.00 H new ATOM 0 HG CYS A 70 6.765 6.012 -0.383 1.00 0.00 H new ATOM 1098 N GLU A 71 11.732 3.776 1.042 1.00 0.00 N ATOM 1099 CA GLU A 71 12.923 3.548 1.853 1.00 0.00 C ATOM 1100 C GLU A 71 14.189 3.836 1.052 1.00 0.00 C ATOM 1101 O GLU A 71 14.950 4.747 1.380 1.00 0.00 O ATOM 1102 CB GLU A 71 12.948 2.108 2.368 1.00 0.00 C ATOM 1103 CG GLU A 71 14.170 1.784 3.211 1.00 0.00 C ATOM 1104 CD GLU A 71 14.161 0.359 3.729 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.827 -0.555 2.946 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.489 0.158 4.917 1.00 0.00 O ATOM 0 H GLU A 71 11.308 2.927 0.667 1.00 0.00 H new ATOM 0 HA GLU A 71 12.889 4.229 2.703 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.051 1.927 2.960 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.912 1.426 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.070 1.945 2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.218 2.473 4.054 1.00 0.00 H new ATOM 1113 N ASP A 72 14.409 3.054 0.001 1.00 0.00 N ATOM 1114 CA ASP A 72 15.582 3.224 -0.847 1.00 0.00 C ATOM 1115 C ASP A 72 15.722 4.675 -1.297 1.00 0.00 C ATOM 1116 O ASP A 72 16.830 5.205 -1.386 1.00 0.00 O ATOM 1117 CB ASP A 72 15.494 2.306 -2.067 1.00 0.00 C ATOM 1118 CG ASP A 72 15.994 0.905 -1.774 1.00 0.00 C ATOM 1119 OD1 ASP A 72 15.381 0.220 -0.928 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.997 0.492 -2.392 1.00 0.00 O ATOM 0 H ASP A 72 13.789 2.295 -0.284 1.00 0.00 H new ATOM 0 HA ASP A 72 16.463 2.956 -0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.459 2.256 -2.407 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.077 2.734 -2.883 1.00 0.00 H new ATOM 1125 N PHE A 73 14.591 5.313 -1.580 1.00 0.00 N ATOM 1126 CA PHE A 73 14.587 6.702 -2.023 1.00 0.00 C ATOM 1127 C PHE A 73 15.312 7.595 -1.020 1.00 0.00 C ATOM 1128 O PHE A 73 16.240 8.320 -1.377 1.00 0.00 O ATOM 1129 CB PHE A 73 13.151 7.194 -2.215 1.00 0.00 C ATOM 1130 CG PHE A 73 13.061 8.639 -2.615 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.714 9.101 -3.747 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.324 9.537 -1.859 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.633 10.430 -4.117 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.239 10.867 -2.224 1.00 0.00 C ATOM 1135 CZ PHE A 73 12.894 11.314 -3.355 1.00 0.00 C ATOM 0 H PHE A 73 13.665 4.890 -1.510 1.00 0.00 H new ATOM 0 HA PHE A 73 15.113 6.755 -2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.665 6.584 -2.976 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.598 7.047 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.293 8.414 -4.347 1.00 0.00 H new ATOM 0 HD2 PHE A 73 11.810 9.193 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.147 10.777 -5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.661 11.556 -1.626 1.00 0.00 H new ATOM 0 HZ PHE A 73 12.828 12.353 -3.643 1.00 0.00 H new ATOM 1145 N GLN A 74 14.881 7.535 0.236 1.00 0.00 N ATOM 1146 CA GLN A 74 15.488 8.339 1.291 1.00 0.00 C ATOM 1147 C GLN A 74 17.004 8.169 1.300 1.00 0.00 C ATOM 1148 O GLN A 74 17.747 9.149 1.295 1.00 0.00 O ATOM 1149 CB GLN A 74 14.911 7.950 2.653 1.00 0.00 C ATOM 1150 CG GLN A 74 15.627 8.602 3.825 1.00 0.00 C ATOM 1151 CD GLN A 74 15.254 7.979 5.156 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.368 7.128 5.229 1.00 0.00 O ATOM 1153 NE2 GLN A 74 15.930 8.402 6.218 1.00 0.00 N ATOM 0 H GLN A 74 14.115 6.939 0.548 1.00 0.00 H new ATOM 0 HA GLN A 74 15.259 9.386 1.093 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.857 8.225 2.684 1.00 0.00 H new ATOM 0 HB3 GLN A 74 14.962 6.867 2.764 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.704 8.520 3.679 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.388 9.665 3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 74 16.657 9.110 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 74 15.722 8.019 7.140 1.00 0.00 H new ATOM 1162 N ASN A 75 17.455 6.919 1.313 1.00 0.00 N ATOM 1163 CA ASN A 75 18.882 6.621 1.324 1.00 0.00 C ATOM 1164 C ASN A 75 19.594 7.328 0.174 1.00 0.00 C ATOM 1165 O ASN A 75 20.746 7.741 0.304 1.00 0.00 O ATOM 1166 CB ASN A 75 19.110 5.111 1.229 1.00 0.00 C ATOM 1167 CG ASN A 75 18.681 4.381 2.487 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.357 4.442 3.514 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.552 3.687 2.411 1.00 0.00 N ATOM 0 H ASN A 75 16.852 6.096 1.316 1.00 0.00 H new ATOM 0 HA ASN A 75 19.297 6.985 2.264 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.557 4.716 0.377 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.166 4.917 1.042 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.212 3.176 3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.025 3.665 1.538 1.00 0.00 H new ATOM 1176 N TRP A 76 18.899 7.464 -0.950 1.00 0.00 N ATOM 1177 CA TRP A 76 19.465 8.121 -2.123 1.00 0.00 C ATOM 1178 C TRP A 76 19.541 9.630 -1.917 1.00 0.00 C ATOM 1179 O TRP A 76 20.407 10.300 -2.480 1.00 0.00 O ATOM 1180 CB TRP A 76 18.628 7.805 -3.363 1.00 0.00 C ATOM 1181 CG TRP A 76 19.094 8.523 -4.593 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.716 7.972 -5.677 1.00 0.00 C ATOM 1183 CD2 TRP A 76 18.976 9.924 -4.864 1.00 0.00 C ATOM 1184 NE1 TRP A 76 19.993 8.947 -6.605 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.548 10.152 -6.131 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.442 11.007 -4.161 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.600 11.419 -6.706 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.495 12.263 -4.733 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.070 12.461 -5.996 1.00 0.00 C ATOM 0 H TRP A 76 17.944 7.129 -1.074 1.00 0.00 H new ATOM 0 HA TRP A 76 20.476 7.741 -2.269 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.654 6.731 -3.546 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.589 8.070 -3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 76 19.955 6.925 -5.788 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.455 8.797 -7.502 1.00 0.00 H new ATOM 0 HE3 TRP A 76 17.996 10.865 -3.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.043 11.574 -7.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.086 13.107 -4.198 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.095 13.455 -6.417 1.00 0.00 H new ATOM 1200 N LYS A 77 18.631 10.159 -1.107 1.00 0.00 N ATOM 1201 CA LYS A 77 18.595 11.590 -0.825 1.00 0.00 C ATOM 1202 C LYS A 77 19.766 11.998 0.064 1.00 0.00 C ATOM 1203 O LYS A 77 20.456 12.978 -0.215 1.00 0.00 O ATOM 1204 CB LYS A 77 17.274 11.965 -0.152 1.00 0.00 C ATOM 1205 CG LYS A 77 16.048 11.591 -0.966 1.00 0.00 C ATOM 1206 CD LYS A 77 15.918 12.457 -2.208 1.00 0.00 C ATOM 1207 CE LYS A 77 15.541 13.887 -1.853 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.752 14.538 -2.935 1.00 0.00 N ATOM 0 H LYS A 77 17.907 9.618 -0.633 1.00 0.00 H new ATOM 0 HA LYS A 77 18.677 12.124 -1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.219 11.473 0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.263 13.039 0.033 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.109 10.542 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.155 11.699 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.860 12.453 -2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.163 12.034 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.963 13.891 -0.929 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.446 14.465 -1.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.816 15.571 -2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.131 14.253 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.757 14.244 -2.864 1.00 0.00 H new ATOM 1222 N ARG A 78 19.983 11.239 1.133 1.00 0.00 N ATOM 1223 CA ARG A 78 21.070 11.523 2.062 1.00 0.00 C ATOM 1224 C ARG A 78 22.424 11.400 1.369 1.00 0.00 C ATOM 1225 O ARG A 78 23.354 12.150 1.665 1.00 0.00 O ATOM 1226 CB ARG A 78 21.009 10.570 3.258 1.00 0.00 C ATOM 1227 CG ARG A 78 21.470 9.158 2.935 1.00 0.00 C ATOM 1228 CD ARG A 78 21.608 8.315 4.193 1.00 0.00 C ATOM 1229 NE ARG A 78 22.283 7.047 3.932 1.00 0.00 N ATOM 1230 CZ ARG A 78 23.593 6.937 3.744 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.365 8.014 3.788 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.134 5.748 3.511 1.00 0.00 N ATOM 0 H ARG A 78 19.421 10.423 1.377 1.00 0.00 H new ATOM 0 HA ARG A 78 20.954 12.548 2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.626 10.970 4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 78 19.985 10.533 3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.758 8.688 2.257 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.427 9.197 2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 78 22.165 8.874 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 78 20.619 8.120 4.609 1.00 0.00 H new ATOM 0 HE ARG A 78 21.717 6.199 3.892 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.953 8.930 3.967 1.00 0.00 H new ATOM 0 HH12 ARG A 78 25.371 7.927 3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 78 23.544 4.917 3.476 1.00 0.00 H new ATOM 0 HH22 ARG A 78 25.140 5.665 3.367 1.00 0.00 H new ATOM 1246 N MET A 79 22.526 10.450 0.446 1.00 0.00 N ATOM 1247 CA MET A 79 23.766 10.230 -0.290 1.00 0.00 C ATOM 1248 C MET A 79 23.949 11.286 -1.375 1.00 0.00 C ATOM 1249 O MET A 79 24.982 11.952 -1.438 1.00 0.00 O ATOM 1250 CB MET A 79 23.773 8.834 -0.915 1.00 0.00 C ATOM 1251 CG MET A 79 23.862 7.711 0.107 1.00 0.00 C ATOM 1252 SD MET A 79 24.266 6.121 -0.642 1.00 0.00 S ATOM 1253 CE MET A 79 23.004 6.014 -1.908 1.00 0.00 C ATOM 0 H MET A 79 21.766 9.820 0.190 1.00 0.00 H new ATOM 0 HA MET A 79 24.595 10.309 0.413 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.867 8.705 -1.506 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.616 8.757 -1.602 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.619 7.961 0.851 1.00 0.00 H new ATOM 0 HG3 MET A 79 22.912 7.629 0.635 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.982 5.003 -2.316 1.00 0.00 H new ATOM 0 HE2 MET A 79 22.033 6.251 -1.474 1.00 0.00 H new ATOM 0 HE3 MET A 79 23.228 6.722 -2.706 1.00 0.00 H new ATOM 1263 N ASN A 80 22.940 11.434 -2.227 1.00 0.00 N ATOM 1264 CA ASN A 80 22.991 12.409 -3.310 1.00 0.00 C ATOM 1265 C ASN A 80 22.904 13.832 -2.766 1.00 0.00 C ATOM 1266 O ASN A 80 23.839 14.620 -2.909 1.00 0.00 O ATOM 1267 CB ASN A 80 21.852 12.160 -4.302 1.00 0.00 C ATOM 1268 CG ASN A 80 22.088 10.930 -5.157 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.353 11.034 -6.354 1.00 0.00 O ATOM 1270 ND2 ASN A 80 21.993 9.756 -4.543 1.00 0.00 N ATOM 0 H ASN A 80 22.077 10.891 -2.188 1.00 0.00 H new ATOM 0 HA ASN A 80 23.945 12.294 -3.825 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.916 12.045 -3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.739 13.031 -4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.142 8.893 -5.066 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.771 9.717 -3.548 1.00 0.00 H new ATOM 1277 N SER A 81 21.776 14.153 -2.142 1.00 0.00 N ATOM 1278 CA SER A 81 21.566 15.482 -1.578 1.00 0.00 C ATOM 1279 C SER A 81 22.466 15.707 -0.368 1.00 0.00 C ATOM 1280 O SER A 81 22.703 14.795 0.423 1.00 0.00 O ATOM 1281 CB SER A 81 20.100 15.663 -1.179 1.00 0.00 C ATOM 1282 OG SER A 81 19.744 17.035 -1.156 1.00 0.00 O ATOM 0 H SER A 81 20.993 13.512 -2.014 1.00 0.00 H new ATOM 0 HA SER A 81 21.822 16.218 -2.340 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.460 15.130 -1.882 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.930 15.223 -0.196 1.00 0.00 H new ATOM 0 HG SER A 81 18.802 17.124 -0.900 1.00 0.00 H new