USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 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= -1.78! USER MOD Set 1.2: A 57 CYS SG : rot -36:sc= -1.68 USER MOD Set 1.3: A 65 HIS : +bothHN:sc= -2.62 K(o=-8.1,f=-12!) USER MOD Set 1.4: A 70 CYS SG : rot -78:sc= -2.04 USER MOD Set 2.1: A 28 CYS SG : rot 11:sc= 1.68 USER MOD Set 2.2: A 31 CYS SG : rot 158:sc= 0.131 USER MOD Set 2.3: A 46 CYS SG : rot 118:sc= 1.77 USER MOD Set 2.4: A 49 CYS SG : rot -91:sc= -7.03! USER MOD Set 2.5: A 51 GLN : amide:sc= -0.132 X(o=-3.6,f=-3.8) USER MOD Set 3.1: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -133:sc= 0.0269 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.41) USER MOD Single : A 32 SER OG : rot 76:sc= 0.0386 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -2.95! C(o=-2.9!,f=-3.1!) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.925 F(o=-4!,f=-0.92) USER MOD Single : A 50 HIS :FLIP no HD1:sc= -0.0452 F(o=-0.6,f=-0.045) USER MOD Single : A 58 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000921) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.0325 X(o=-0.032,f=-0.26) USER MOD Single : A 69 SER OG : rot 180:sc= 0.00474 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.0433 X(o=-0.043,f=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 176:sc= -1.34 (180deg=-1.37) USER MOD Single : A 80 ASN : amide:sc= -8.38! C(o=-8.4!,f=-8.5!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -12.178 2.664 -0.200 1.00 0.00 N ATOM 320 CA PRO A 23 -11.124 1.874 -0.844 1.00 0.00 C ATOM 321 C PRO A 23 -9.734 2.240 -0.337 1.00 0.00 C ATOM 322 O PRO A 23 -9.245 1.667 0.637 1.00 0.00 O ATOM 323 CB PRO A 23 -11.266 2.235 -2.325 1.00 0.00 C ATOM 324 CG PRO A 23 -11.895 3.586 -2.327 1.00 0.00 C ATOM 325 CD PRO A 23 -12.802 3.622 -1.128 1.00 0.00 C ATOM 0 HA PRO A 23 -11.229 0.809 -0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.297 2.249 -2.824 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.885 1.509 -2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.139 4.369 -2.268 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.456 3.754 -3.246 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.858 4.621 -0.696 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.820 3.328 -1.385 1.00 0.00 H new ATOM 333 N LYS A 24 -9.099 3.199 -1.004 1.00 0.00 N ATOM 334 CA LYS A 24 -7.765 3.644 -0.620 1.00 0.00 C ATOM 335 C LYS A 24 -7.736 5.153 -0.404 1.00 0.00 C ATOM 336 O LYS A 24 -7.655 5.926 -1.359 1.00 0.00 O ATOM 337 CB LYS A 24 -6.746 3.252 -1.694 1.00 0.00 C ATOM 338 CG LYS A 24 -5.351 3.007 -1.147 1.00 0.00 C ATOM 339 CD LYS A 24 -4.874 4.170 -0.293 1.00 0.00 C ATOM 340 CE LYS A 24 -3.358 4.192 -0.177 1.00 0.00 C ATOM 341 NZ LYS A 24 -2.891 5.210 0.805 1.00 0.00 N ATOM 0 H LYS A 24 -9.488 3.683 -1.814 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.502 3.156 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.092 2.351 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.700 4.041 -2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.348 2.093 -0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.657 2.853 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.220 5.108 -0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.315 4.097 0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.003 3.207 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.922 4.403 -1.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.115 5.764 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.678 5.845 1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.553 4.733 1.665 1.00 0.00 H new ATOM 355 N PHE A 25 -7.800 5.567 0.857 1.00 0.00 N ATOM 356 CA PHE A 25 -7.781 6.985 1.199 1.00 0.00 C ATOM 357 C PHE A 25 -6.419 7.600 0.891 1.00 0.00 C ATOM 358 O PHE A 25 -5.421 7.284 1.540 1.00 0.00 O ATOM 359 CB PHE A 25 -8.118 7.179 2.679 1.00 0.00 C ATOM 360 CG PHE A 25 -8.847 8.460 2.964 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.967 8.814 2.229 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.413 9.311 3.968 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.641 9.992 2.490 1.00 0.00 C ATOM 364 CE2 PHE A 25 -9.083 10.491 4.233 1.00 0.00 C ATOM 365 CZ PHE A 25 -10.198 10.832 3.492 1.00 0.00 C ATOM 0 H PHE A 25 -7.866 4.941 1.659 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.534 7.490 0.593 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.727 6.341 3.018 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.196 7.158 3.259 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.317 8.162 1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.542 9.049 4.550 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.514 10.255 1.911 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.735 11.146 5.018 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.722 11.754 3.696 1.00 0.00 H new ATOM 375 N LEU A 26 -6.385 8.479 -0.105 1.00 0.00 N ATOM 376 CA LEU A 26 -5.146 9.139 -0.501 1.00 0.00 C ATOM 377 C LEU A 26 -5.338 10.649 -0.588 1.00 0.00 C ATOM 378 O LEU A 26 -6.132 11.138 -1.392 1.00 0.00 O ATOM 379 CB LEU A 26 -4.663 8.596 -1.847 1.00 0.00 C ATOM 380 CG LEU A 26 -3.465 9.313 -2.470 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.919 10.550 -3.228 1.00 0.00 C ATOM 382 CD2 LEU A 26 -2.450 9.684 -1.398 1.00 0.00 C ATOM 0 H LEU A 26 -7.201 8.751 -0.653 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.393 8.930 0.259 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.406 7.544 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.493 8.639 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.986 8.635 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.053 11.047 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.608 10.258 -4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.422 11.232 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.604 10.194 -1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.917 10.344 -0.668 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.101 8.780 -0.899 1.00 0.00 H new ATOM 394 N TRP A 27 -4.604 11.383 0.241 1.00 0.00 N ATOM 395 CA TRP A 27 -4.692 12.838 0.256 1.00 0.00 C ATOM 396 C TRP A 27 -3.353 13.461 0.634 1.00 0.00 C ATOM 397 O TRP A 27 -2.458 12.777 1.131 1.00 0.00 O ATOM 398 CB TRP A 27 -5.775 13.295 1.235 1.00 0.00 C ATOM 399 CG TRP A 27 -5.460 12.969 2.663 1.00 0.00 C ATOM 400 CD1 TRP A 27 -4.436 12.189 3.119 1.00 0.00 C ATOM 401 CD2 TRP A 27 -6.176 13.412 3.821 1.00 0.00 C ATOM 402 NE1 TRP A 27 -4.472 12.121 4.491 1.00 0.00 N ATOM 403 CE2 TRP A 27 -5.529 12.863 4.946 1.00 0.00 C ATOM 404 CE3 TRP A 27 -7.299 14.220 4.018 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.971 13.097 6.245 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.736 14.451 5.308 1.00 0.00 C ATOM 407 CH2 TRP A 27 -7.073 13.892 6.409 1.00 0.00 C ATOM 0 H TRP A 27 -3.941 10.994 0.912 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.956 13.171 -0.748 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -5.912 14.372 1.137 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -6.721 12.827 0.963 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.705 11.698 2.493 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.817 11.602 5.076 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.816 14.656 3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -5.462 12.666 7.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.604 15.073 5.471 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -7.438 14.092 7.405 1.00 0.00 H new ATOM 418 N CYS A 28 -3.221 14.762 0.395 1.00 0.00 N ATOM 419 CA CYS A 28 -1.991 15.477 0.711 1.00 0.00 C ATOM 420 C CYS A 28 -1.758 15.520 2.218 1.00 0.00 C ATOM 421 O CYS A 28 -2.704 15.609 3.000 1.00 0.00 O ATOM 422 CB CYS A 28 -2.045 16.900 0.151 1.00 0.00 C ATOM 423 SG CYS A 28 -1.297 17.078 -1.500 1.00 0.00 S ATOM 0 H CYS A 28 -3.952 15.342 -0.017 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.161 14.943 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.086 17.221 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.536 17.571 0.843 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.047 15.901 -1.992 1.00 0.00 H new ATOM 428 N ALA A 29 -0.492 15.457 2.618 1.00 0.00 N ATOM 429 CA ALA A 29 -0.134 15.491 4.030 1.00 0.00 C ATOM 430 C ALA A 29 -0.471 16.843 4.649 1.00 0.00 C ATOM 431 O ALA A 29 -0.718 16.941 5.851 1.00 0.00 O ATOM 432 CB ALA A 29 1.345 15.182 4.208 1.00 0.00 C ATOM 0 H ALA A 29 0.303 15.382 1.983 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.718 14.728 4.545 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.598 15.211 5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.560 14.190 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.939 15.923 3.673 1.00 0.00 H new ATOM 438 N GLN A 30 -0.480 17.883 3.821 1.00 0.00 N ATOM 439 CA GLN A 30 -0.786 19.229 4.289 1.00 0.00 C ATOM 440 C GLN A 30 -2.217 19.617 3.933 1.00 0.00 C ATOM 441 O GLN A 30 -3.049 19.839 4.814 1.00 0.00 O ATOM 442 CB GLN A 30 0.193 20.237 3.684 1.00 0.00 C ATOM 443 CG GLN A 30 1.581 20.183 4.303 1.00 0.00 C ATOM 444 CD GLN A 30 1.545 20.178 5.818 1.00 0.00 C ATOM 445 OE1 GLN A 30 1.154 21.163 6.445 1.00 0.00 O ATOM 446 NE2 GLN A 30 1.953 19.065 6.416 1.00 0.00 N ATOM 0 H GLN A 30 -0.279 17.819 2.823 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.685 19.241 5.374 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.275 20.054 2.613 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.211 21.242 3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.096 19.289 3.953 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.161 21.040 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.269 18.272 5.857 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.950 19.003 7.434 1.00 0.00 H new ATOM 455 N CYS A 31 -2.498 19.699 2.637 1.00 0.00 N ATOM 456 CA CYS A 31 -3.829 20.061 2.164 1.00 0.00 C ATOM 457 C CYS A 31 -4.889 19.146 2.770 1.00 0.00 C ATOM 458 O CYS A 31 -5.958 19.602 3.177 1.00 0.00 O ATOM 459 CB CYS A 31 -3.888 19.986 0.637 1.00 0.00 C ATOM 460 SG CYS A 31 -2.431 20.693 -0.199 1.00 0.00 S ATOM 0 H CYS A 31 -1.821 19.520 1.895 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.034 21.084 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.994 18.943 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.780 20.508 0.292 1.00 0.00 H new ATOM 0 HG CYS A 31 -2.328 20.188 -1.392 1.00 0.00 H new ATOM 465 N SER A 32 -4.585 17.853 2.827 1.00 0.00 N ATOM 466 CA SER A 32 -5.513 16.873 3.380 1.00 0.00 C ATOM 467 C SER A 32 -6.842 16.900 2.630 1.00 0.00 C ATOM 468 O SER A 32 -7.911 16.864 3.238 1.00 0.00 O ATOM 469 CB SER A 32 -5.748 17.145 4.867 1.00 0.00 C ATOM 470 OG SER A 32 -4.539 17.047 5.601 1.00 0.00 O ATOM 0 H SER A 32 -3.704 17.460 2.497 1.00 0.00 H new ATOM 0 HA SER A 32 -5.070 15.884 3.264 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.175 18.140 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.474 16.433 5.260 1.00 0.00 H new ATOM 0 HG SER A 32 -3.993 17.845 5.441 1.00 0.00 H new ATOM 476 N PHE A 33 -6.765 16.963 1.305 1.00 0.00 N ATOM 477 CA PHE A 33 -7.960 16.996 0.471 1.00 0.00 C ATOM 478 C PHE A 33 -8.974 15.953 0.933 1.00 0.00 C ATOM 479 O PHE A 33 -10.019 16.291 1.488 1.00 0.00 O ATOM 480 CB PHE A 33 -7.592 16.751 -0.994 1.00 0.00 C ATOM 481 CG PHE A 33 -8.511 17.437 -1.965 1.00 0.00 C ATOM 482 CD1 PHE A 33 -8.258 18.734 -2.381 1.00 0.00 C ATOM 483 CD2 PHE A 33 -9.627 16.783 -2.463 1.00 0.00 C ATOM 484 CE1 PHE A 33 -9.102 19.367 -3.274 1.00 0.00 C ATOM 485 CE2 PHE A 33 -10.474 17.411 -3.356 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.211 18.704 -3.763 1.00 0.00 C ATOM 0 H PHE A 33 -5.887 16.992 0.786 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.411 17.984 0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.572 17.094 -1.167 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.605 15.679 -1.189 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -7.392 19.256 -2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -9.837 15.771 -2.149 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -8.895 20.379 -3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -11.341 16.891 -3.735 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.871 19.196 -4.462 1.00 0.00 H new ATOM 496 N GLY A 34 -8.658 14.683 0.698 1.00 0.00 N ATOM 497 CA GLY A 34 -9.551 13.611 1.096 1.00 0.00 C ATOM 498 C GLY A 34 -10.240 12.962 -0.088 1.00 0.00 C ATOM 499 O GLY A 34 -11.432 13.173 -0.314 1.00 0.00 O ATOM 0 H GLY A 34 -7.800 14.378 0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.986 12.856 1.643 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.303 14.004 1.780 1.00 0.00 H new ATOM 503 N PHE A 35 -9.490 12.171 -0.848 1.00 0.00 N ATOM 504 CA PHE A 35 -10.036 11.492 -2.017 1.00 0.00 C ATOM 505 C PHE A 35 -9.314 10.170 -2.264 1.00 0.00 C ATOM 506 O PHE A 35 -8.398 9.803 -1.527 1.00 0.00 O ATOM 507 CB PHE A 35 -9.921 12.386 -3.253 1.00 0.00 C ATOM 508 CG PHE A 35 -8.506 12.601 -3.709 1.00 0.00 C ATOM 509 CD1 PHE A 35 -7.816 11.595 -4.366 1.00 0.00 C ATOM 510 CD2 PHE A 35 -7.867 13.809 -3.481 1.00 0.00 C ATOM 511 CE1 PHE A 35 -6.514 11.790 -4.786 1.00 0.00 C ATOM 512 CE2 PHE A 35 -6.564 14.009 -3.899 1.00 0.00 C ATOM 513 CZ PHE A 35 -5.888 12.999 -4.553 1.00 0.00 C ATOM 0 H PHE A 35 -8.502 11.984 -0.675 1.00 0.00 H new ATOM 0 HA PHE A 35 -11.088 11.282 -1.825 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.493 11.941 -4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -10.375 13.353 -3.036 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.301 10.648 -4.552 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.392 14.603 -2.971 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.986 10.998 -5.296 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.076 14.954 -3.714 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.871 13.154 -4.882 1.00 0.00 H new ATOM 523 N ILE A 36 -9.734 9.459 -3.305 1.00 0.00 N ATOM 524 CA ILE A 36 -9.129 8.179 -3.649 1.00 0.00 C ATOM 525 C ILE A 36 -8.401 8.257 -4.987 1.00 0.00 C ATOM 526 O ILE A 36 -8.884 8.882 -5.932 1.00 0.00 O ATOM 527 CB ILE A 36 -10.182 7.057 -3.715 1.00 0.00 C ATOM 528 CG1 ILE A 36 -11.002 7.022 -2.424 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.511 5.714 -3.959 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.176 6.735 -1.190 1.00 0.00 C ATOM 0 H ILE A 36 -10.491 9.748 -3.925 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.413 7.947 -2.861 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.856 7.260 -4.547 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.507 7.980 -2.298 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -11.778 6.262 -2.517 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.268 4.931 -4.003 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.966 5.745 -4.903 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.816 5.501 -3.146 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.823 6.725 -0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.692 5.764 -1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.417 7.508 -1.072 1.00 0.00 H new ATOM 542 N TYR A 37 -7.240 7.617 -5.061 1.00 0.00 N ATOM 543 CA TYR A 37 -6.445 7.614 -6.284 1.00 0.00 C ATOM 544 C TYR A 37 -6.594 6.290 -7.027 1.00 0.00 C ATOM 545 O TYR A 37 -6.683 6.262 -8.254 1.00 0.00 O ATOM 546 CB TYR A 37 -4.972 7.868 -5.960 1.00 0.00 C ATOM 547 CG TYR A 37 -4.253 6.653 -5.417 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.556 6.147 -4.159 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.272 6.011 -6.162 1.00 0.00 C ATOM 550 CE1 TYR A 37 -3.902 5.038 -3.658 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.613 4.901 -5.670 1.00 0.00 C ATOM 552 CZ TYR A 37 -2.932 4.418 -4.418 1.00 0.00 C ATOM 553 OH TYR A 37 -2.278 3.313 -3.924 1.00 0.00 O ATOM 0 H TYR A 37 -6.828 7.093 -4.289 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.811 8.414 -6.928 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.464 8.208 -6.862 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.903 8.676 -5.232 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.316 6.629 -3.562 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.020 6.386 -7.143 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.149 4.659 -2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.852 4.414 -6.262 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.626 2.996 -4.584 1.00 0.00 H new ATOM 563 N GLU A 38 -6.620 5.196 -6.273 1.00 0.00 N ATOM 564 CA GLU A 38 -6.757 3.868 -6.860 1.00 0.00 C ATOM 565 C GLU A 38 -6.070 3.801 -8.221 1.00 0.00 C ATOM 566 O GLU A 38 -6.638 3.299 -9.191 1.00 0.00 O ATOM 567 CB GLU A 38 -8.235 3.501 -7.005 1.00 0.00 C ATOM 568 CG GLU A 38 -8.506 2.010 -6.891 1.00 0.00 C ATOM 569 CD GLU A 38 -8.444 1.302 -8.230 1.00 0.00 C ATOM 570 OE1 GLU A 38 -9.336 1.544 -9.070 1.00 0.00 O ATOM 571 OE2 GLU A 38 -7.505 0.505 -8.438 1.00 0.00 O ATOM 0 H GLU A 38 -6.548 5.203 -5.256 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.275 3.153 -6.193 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.808 4.025 -6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.595 3.854 -7.971 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.778 1.563 -6.214 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.490 1.856 -6.448 1.00 0.00 H new ATOM 578 N ARG A 39 -4.844 4.310 -8.283 1.00 0.00 N ATOM 579 CA ARG A 39 -4.079 4.310 -9.525 1.00 0.00 C ATOM 580 C ARG A 39 -2.938 3.299 -9.460 1.00 0.00 C ATOM 581 O ARG A 39 -2.593 2.806 -8.386 1.00 0.00 O ATOM 582 CB ARG A 39 -3.522 5.707 -9.805 1.00 0.00 C ATOM 583 CG ARG A 39 -3.369 6.016 -11.286 1.00 0.00 C ATOM 584 CD ARG A 39 -3.512 7.504 -11.562 1.00 0.00 C ATOM 585 NE ARG A 39 -4.894 7.879 -11.845 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.445 7.798 -13.052 1.00 0.00 C ATOM 587 NH1 ARG A 39 -4.734 7.358 -14.081 1.00 0.00 N ATOM 588 NH2 ARG A 39 -6.710 8.158 -13.230 1.00 0.00 N ATOM 0 H ARG A 39 -4.359 4.727 -7.489 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.749 4.024 -10.336 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.181 6.449 -9.354 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.551 5.806 -9.320 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.394 5.673 -11.632 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.120 5.466 -11.853 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.153 8.068 -10.701 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.882 7.778 -12.408 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.468 8.222 -11.075 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.762 7.081 -13.948 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.159 7.297 -15.006 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.260 8.497 -12.440 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.132 8.096 -14.156 1.00 0.00 H new ATOM 602 N GLU A 40 -2.357 2.995 -10.616 1.00 0.00 N ATOM 603 CA GLU A 40 -1.256 2.042 -10.690 1.00 0.00 C ATOM 604 C GLU A 40 0.070 2.759 -10.922 1.00 0.00 C ATOM 605 O GLU A 40 0.935 2.268 -11.647 1.00 0.00 O ATOM 606 CB GLU A 40 -1.503 1.029 -11.811 1.00 0.00 C ATOM 607 CG GLU A 40 -1.495 1.645 -13.200 1.00 0.00 C ATOM 608 CD GLU A 40 -1.768 0.628 -14.291 1.00 0.00 C ATOM 609 OE1 GLU A 40 -2.816 -0.048 -14.222 1.00 0.00 O ATOM 610 OE2 GLU A 40 -0.934 0.506 -15.212 1.00 0.00 O ATOM 0 H GLU A 40 -2.630 3.395 -11.514 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.202 1.514 -9.738 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.739 0.253 -11.763 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.464 0.542 -11.644 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.246 2.434 -13.248 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.528 2.114 -13.380 1.00 0.00 H new ATOM 617 N GLN A 41 0.222 3.924 -10.300 1.00 0.00 N ATOM 618 CA GLN A 41 1.442 4.711 -10.439 1.00 0.00 C ATOM 619 C GLN A 41 1.817 5.373 -9.118 1.00 0.00 C ATOM 620 O GLN A 41 0.948 5.711 -8.313 1.00 0.00 O ATOM 621 CB GLN A 41 1.268 5.774 -11.525 1.00 0.00 C ATOM 622 CG GLN A 41 0.123 6.736 -11.256 1.00 0.00 C ATOM 623 CD GLN A 41 -0.489 7.285 -12.530 1.00 0.00 C ATOM 624 OE1 GLN A 41 -0.782 6.538 -13.464 1.00 0.00 O ATOM 625 NE2 GLN A 41 -0.686 8.598 -12.574 1.00 0.00 N ATOM 0 H GLN A 41 -0.484 4.344 -9.695 1.00 0.00 H new ATOM 0 HA GLN A 41 2.248 4.036 -10.727 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.194 6.341 -11.618 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.099 5.280 -12.482 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.647 6.226 -10.678 1.00 0.00 H new ATOM 0 HG3 GLN A 41 0.484 7.563 -10.645 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.428 9.179 -11.777 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.095 9.025 -13.405 1.00 0.00 H new ATOM 634 N LEU A 42 3.114 5.556 -8.900 1.00 0.00 N ATOM 635 CA LEU A 42 3.605 6.178 -7.675 1.00 0.00 C ATOM 636 C LEU A 42 3.659 7.696 -7.819 1.00 0.00 C ATOM 637 O LEU A 42 4.478 8.359 -7.184 1.00 0.00 O ATOM 638 CB LEU A 42 4.992 5.637 -7.325 1.00 0.00 C ATOM 639 CG LEU A 42 5.023 4.404 -6.422 1.00 0.00 C ATOM 640 CD1 LEU A 42 6.366 3.698 -6.529 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.736 4.792 -4.979 1.00 0.00 C ATOM 0 H LEU A 42 3.846 5.282 -9.556 1.00 0.00 H new ATOM 0 HA LEU A 42 2.913 5.933 -6.869 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.511 5.396 -8.253 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.558 6.432 -6.840 1.00 0.00 H new ATOM 0 HG LEU A 42 4.246 3.715 -6.753 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.370 2.823 -5.879 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.532 3.385 -7.560 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.160 4.379 -6.224 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.762 3.902 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.490 5.501 -4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.750 5.252 -4.915 1.00 0.00 H new ATOM 653 N GLU A 43 2.781 8.237 -8.657 1.00 0.00 N ATOM 654 CA GLU A 43 2.729 9.677 -8.883 1.00 0.00 C ATOM 655 C GLU A 43 1.293 10.188 -8.809 1.00 0.00 C ATOM 656 O GLU A 43 0.514 10.019 -9.747 1.00 0.00 O ATOM 657 CB GLU A 43 3.336 10.024 -10.243 1.00 0.00 C ATOM 658 CG GLU A 43 4.839 9.807 -10.312 1.00 0.00 C ATOM 659 CD GLU A 43 5.312 9.441 -11.706 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.735 9.960 -12.684 1.00 0.00 O ATOM 661 OE2 GLU A 43 6.260 8.636 -11.817 1.00 0.00 O ATOM 0 H GLU A 43 2.096 7.701 -9.190 1.00 0.00 H new ATOM 0 HA GLU A 43 3.310 10.163 -8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.854 9.419 -11.011 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.117 11.066 -10.474 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.349 10.714 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.120 9.016 -9.617 1.00 0.00 H new ATOM 668 N ALA A 44 0.950 10.813 -7.688 1.00 0.00 N ATOM 669 CA ALA A 44 -0.391 11.350 -7.492 1.00 0.00 C ATOM 670 C ALA A 44 -0.372 12.874 -7.455 1.00 0.00 C ATOM 671 O ALA A 44 0.411 13.479 -6.720 1.00 0.00 O ATOM 672 CB ALA A 44 -0.999 10.797 -6.211 1.00 0.00 C ATOM 0 H ALA A 44 1.582 10.960 -6.901 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.006 11.041 -8.337 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.000 11.206 -6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.057 9.710 -6.275 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.376 11.078 -5.362 1.00 0.00 H new ATOM 678 N THR A 45 -1.238 13.492 -8.252 1.00 0.00 N ATOM 679 CA THR A 45 -1.319 14.946 -8.312 1.00 0.00 C ATOM 680 C THR A 45 -2.391 15.476 -7.367 1.00 0.00 C ATOM 681 O THR A 45 -3.375 14.792 -7.081 1.00 0.00 O ATOM 682 CB THR A 45 -1.624 15.433 -9.741 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.554 15.071 -10.621 1.00 0.00 O ATOM 684 CG2 THR A 45 -1.821 16.942 -9.768 1.00 0.00 C ATOM 0 H THR A 45 -1.894 13.008 -8.865 1.00 0.00 H new ATOM 0 HA THR A 45 -0.346 15.330 -8.005 1.00 0.00 H new ATOM 0 HB THR A 45 -2.545 14.956 -10.075 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.757 15.383 -11.528 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.035 17.263 -10.787 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.655 17.212 -9.120 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.914 17.434 -9.416 1.00 0.00 H new ATOM 692 N CYS A 46 -2.196 16.699 -6.884 1.00 0.00 N ATOM 693 CA CYS A 46 -3.146 17.322 -5.970 1.00 0.00 C ATOM 694 C CYS A 46 -4.161 18.167 -6.735 1.00 0.00 C ATOM 695 O CYS A 46 -3.809 19.093 -7.467 1.00 0.00 O ATOM 696 CB CYS A 46 -2.409 18.189 -4.948 1.00 0.00 C ATOM 697 SG CYS A 46 -3.373 18.546 -3.444 1.00 0.00 S ATOM 0 H CYS A 46 -1.388 17.278 -7.111 1.00 0.00 H new ATOM 0 HA CYS A 46 -3.681 16.531 -5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.483 17.689 -4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.130 19.131 -5.420 1.00 0.00 H new ATOM 0 HG CYS A 46 -2.762 18.050 -2.409 1.00 0.00 H new ATOM 702 N PRO A 47 -5.451 17.844 -6.561 1.00 0.00 N ATOM 703 CA PRO A 47 -6.543 18.561 -7.225 1.00 0.00 C ATOM 704 C PRO A 47 -6.723 19.974 -6.681 1.00 0.00 C ATOM 705 O PRO A 47 -7.649 20.685 -7.071 1.00 0.00 O ATOM 706 CB PRO A 47 -7.773 17.706 -6.909 1.00 0.00 C ATOM 707 CG PRO A 47 -7.426 16.994 -5.648 1.00 0.00 C ATOM 708 CD PRO A 47 -5.943 16.752 -5.703 1.00 0.00 C ATOM 0 HA PRO A 47 -6.358 18.688 -8.292 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.662 18.323 -6.783 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.984 17.003 -7.715 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.692 17.592 -4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.972 16.054 -5.568 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.493 16.787 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.711 15.774 -6.124 1.00 0.00 H new ATOM 716 N GLN A 48 -5.833 20.374 -5.779 1.00 0.00 N ATOM 717 CA GLN A 48 -5.895 21.703 -5.182 1.00 0.00 C ATOM 718 C GLN A 48 -4.540 22.400 -5.263 1.00 0.00 C ATOM 719 O GLN A 48 -4.465 23.627 -5.340 1.00 0.00 O ATOM 720 CB GLN A 48 -6.347 21.610 -3.724 1.00 0.00 C ATOM 721 CG GLN A 48 -5.198 21.613 -2.729 1.00 0.00 C ATOM 722 CD GLN A 48 -4.931 22.989 -2.151 1.00 0.00 C ATOM 723 OE1 GLN A 48 -3.984 23.707 -2.745 1.00 0.00 O flip ATOM 724 NE2 GLN A 48 -5.567 23.402 -1.182 1.00 0.00 N flip ATOM 0 H GLN A 48 -5.061 19.797 -5.446 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.621 22.292 -5.743 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.009 22.447 -3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.930 20.699 -3.590 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.422 20.920 -1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.296 21.248 -3.220 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.286 22.817 -0.757 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.375 24.330 -0.804 1.00 0.00 H new ATOM 733 N CYS A 49 -3.472 21.610 -5.245 1.00 0.00 N ATOM 734 CA CYS A 49 -2.120 22.150 -5.315 1.00 0.00 C ATOM 735 C CYS A 49 -1.320 21.472 -6.424 1.00 0.00 C ATOM 736 O CYS A 49 -0.099 21.613 -6.499 1.00 0.00 O ATOM 737 CB CYS A 49 -1.406 21.971 -3.974 1.00 0.00 C ATOM 738 SG CYS A 49 -0.649 20.329 -3.748 1.00 0.00 S ATOM 0 H CYS A 49 -3.517 20.593 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.192 23.214 -5.541 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.631 22.732 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.120 22.144 -3.169 1.00 0.00 H new ATOM 0 HG CYS A 49 -1.502 19.533 -3.173 1.00 0.00 H new ATOM 743 N HIS A 50 -2.017 20.734 -7.282 1.00 0.00 N ATOM 744 CA HIS A 50 -1.373 20.034 -8.388 1.00 0.00 C ATOM 745 C HIS A 50 0.067 19.670 -8.035 1.00 0.00 C ATOM 746 O HIS A 50 0.995 19.979 -8.782 1.00 0.00 O ATOM 747 CB HIS A 50 -1.399 20.897 -9.650 1.00 0.00 C ATOM 748 CG HIS A 50 -2.779 21.162 -10.166 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.923 21.476 -9.513 1.00 0.00 N flip ATOM 750 CD2 HIS A 50 -3.104 21.117 -11.505 1.00 0.00 C flip ATOM 751 CE1 HIS A 50 -4.908 21.615 -10.460 1.00 0.00 C flip ATOM 752 NE2 HIS A 50 -4.388 21.393 -11.654 1.00 0.00 N flip ATOM 0 H HIS A 50 -3.028 20.605 -7.233 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.927 19.114 -8.575 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.910 21.848 -9.440 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.817 20.404 -10.429 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.417 20.891 -12.307 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.940 21.865 -10.261 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.892 21.429 -12.540 1.00 0.00 H new ATOM 760 N GLN A 51 0.243 19.014 -6.893 1.00 0.00 N ATOM 761 CA GLN A 51 1.570 18.610 -6.442 1.00 0.00 C ATOM 762 C GLN A 51 1.743 17.099 -6.545 1.00 0.00 C ATOM 763 O GLN A 51 0.975 16.333 -5.960 1.00 0.00 O ATOM 764 CB GLN A 51 1.802 19.066 -5.000 1.00 0.00 C ATOM 765 CG GLN A 51 3.208 18.790 -4.494 1.00 0.00 C ATOM 766 CD GLN A 51 3.440 19.323 -3.094 1.00 0.00 C ATOM 767 OE1 GLN A 51 2.539 19.892 -2.477 1.00 0.00 O ATOM 768 NE2 GLN A 51 4.652 19.142 -2.584 1.00 0.00 N ATOM 0 H GLN A 51 -0.515 18.751 -6.264 1.00 0.00 H new ATOM 0 HA GLN A 51 2.307 19.086 -7.089 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.603 20.135 -4.929 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.086 18.564 -4.349 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.389 17.715 -4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 51 3.930 19.241 -5.175 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.369 18.665 -3.130 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.866 19.480 -1.646 1.00 0.00 H new ATOM 777 N THR A 52 2.757 16.673 -7.291 1.00 0.00 N ATOM 778 CA THR A 52 3.031 15.253 -7.472 1.00 0.00 C ATOM 779 C THR A 52 3.758 14.675 -6.263 1.00 0.00 C ATOM 780 O THR A 52 4.970 14.837 -6.119 1.00 0.00 O ATOM 781 CB THR A 52 3.876 15.000 -8.735 1.00 0.00 C ATOM 782 OG1 THR A 52 3.223 15.557 -9.881 1.00 0.00 O ATOM 783 CG2 THR A 52 4.099 13.510 -8.946 1.00 0.00 C ATOM 0 H THR A 52 3.403 17.292 -7.780 1.00 0.00 H new ATOM 0 HA THR A 52 2.067 14.757 -7.584 1.00 0.00 H new ATOM 0 HB THR A 52 4.845 15.481 -8.600 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.767 15.393 -10.679 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.698 13.355 -9.843 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.622 13.095 -8.085 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.137 13.011 -9.061 1.00 0.00 H new ATOM 791 N PHE A 53 3.011 14.000 -5.396 1.00 0.00 N ATOM 792 CA PHE A 53 3.585 13.397 -4.199 1.00 0.00 C ATOM 793 C PHE A 53 3.323 11.894 -4.167 1.00 0.00 C ATOM 794 O PHE A 53 2.276 11.425 -4.614 1.00 0.00 O ATOM 795 CB PHE A 53 3.006 14.054 -2.944 1.00 0.00 C ATOM 796 CG PHE A 53 1.554 13.742 -2.720 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.568 14.453 -3.385 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.175 12.737 -1.844 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.769 14.168 -3.179 1.00 0.00 C ATOM 800 CE2 PHE A 53 -0.160 12.447 -1.635 1.00 0.00 C ATOM 801 CZ PHE A 53 -1.133 13.163 -2.305 1.00 0.00 C ATOM 0 H PHE A 53 2.006 13.857 -5.500 1.00 0.00 H new ATOM 0 HA PHE A 53 4.663 13.559 -4.222 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.578 13.727 -2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.130 15.134 -3.019 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.847 15.238 -4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.932 12.174 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.528 14.731 -3.701 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.442 11.662 -0.949 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.177 12.937 -2.145 1.00 0.00 H new ATOM 811 N CYS A 54 4.282 11.144 -3.636 1.00 0.00 N ATOM 812 CA CYS A 54 4.158 9.694 -3.545 1.00 0.00 C ATOM 813 C CYS A 54 2.884 9.302 -2.802 1.00 0.00 C ATOM 814 O CYS A 54 2.414 10.031 -1.928 1.00 0.00 O ATOM 815 CB CYS A 54 5.378 9.100 -2.838 1.00 0.00 C ATOM 816 SG CYS A 54 5.521 7.291 -2.997 1.00 0.00 S ATOM 0 H CYS A 54 5.155 11.517 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 54 4.104 9.295 -4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.279 9.562 -3.241 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.333 9.359 -1.780 1.00 0.00 H new ATOM 0 HG CYS A 54 6.674 6.905 -2.537 1.00 0.00 H new ATOM 821 N VAL A 55 2.331 8.147 -3.155 1.00 0.00 N ATOM 822 CA VAL A 55 1.113 7.657 -2.521 1.00 0.00 C ATOM 823 C VAL A 55 1.435 6.741 -1.345 1.00 0.00 C ATOM 824 O VAL A 55 0.544 6.329 -0.603 1.00 0.00 O ATOM 825 CB VAL A 55 0.226 6.895 -3.523 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.259 7.827 -4.623 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.980 5.711 -4.109 1.00 0.00 C ATOM 0 H VAL A 55 2.707 7.532 -3.877 1.00 0.00 H new ATOM 0 HA VAL A 55 0.571 8.531 -2.159 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.646 6.514 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.884 7.271 -5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.839 8.638 -4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.599 8.241 -5.154 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.338 5.184 -4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.872 6.067 -4.625 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.271 5.032 -3.307 1.00 0.00 H new ATOM 837 N ARG A 56 2.716 6.425 -1.182 1.00 0.00 N ATOM 838 CA ARG A 56 3.157 5.557 -0.097 1.00 0.00 C ATOM 839 C ARG A 56 3.696 6.377 1.071 1.00 0.00 C ATOM 840 O ARG A 56 3.112 6.393 2.154 1.00 0.00 O ATOM 841 CB ARG A 56 4.232 4.589 -0.595 1.00 0.00 C ATOM 842 CG ARG A 56 3.680 3.433 -1.413 1.00 0.00 C ATOM 843 CD ARG A 56 4.778 2.459 -1.811 1.00 0.00 C ATOM 844 NE ARG A 56 4.236 1.226 -2.378 1.00 0.00 N ATOM 845 CZ ARG A 56 4.866 0.058 -2.331 1.00 0.00 C ATOM 846 NH1 ARG A 56 6.053 -0.037 -1.748 1.00 0.00 N ATOM 847 NH2 ARG A 56 4.309 -1.020 -2.869 1.00 0.00 N ATOM 0 H ARG A 56 3.466 6.757 -1.788 1.00 0.00 H new ATOM 0 HA ARG A 56 2.296 4.986 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.952 5.140 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.775 4.190 0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.918 2.909 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 56 3.192 3.819 -2.308 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.437 2.933 -2.538 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.385 2.220 -0.938 1.00 0.00 H new ATOM 0 HE ARG A 56 3.325 1.265 -2.834 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.485 0.789 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.534 -0.936 -1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.396 -0.952 -3.319 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.794 -1.917 -2.832 1.00 0.00 H new ATOM 861 N CYS A 57 4.815 7.057 0.843 1.00 0.00 N ATOM 862 CA CYS A 57 5.435 7.879 1.875 1.00 0.00 C ATOM 863 C CYS A 57 4.716 9.218 2.009 1.00 0.00 C ATOM 864 O CYS A 57 4.799 9.879 3.044 1.00 0.00 O ATOM 865 CB CYS A 57 6.913 8.110 1.553 1.00 0.00 C ATOM 866 SG CYS A 57 7.230 8.600 -0.172 1.00 0.00 S ATOM 0 H CYS A 57 5.311 7.055 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 57 5.356 7.348 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.302 8.883 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.468 7.197 1.768 1.00 0.00 H new ATOM 0 HG CYS A 57 6.398 7.984 -0.958 1.00 0.00 H new ATOM 871 N LYS A 58 4.011 9.612 0.954 1.00 0.00 N ATOM 872 CA LYS A 58 3.276 10.871 0.952 1.00 0.00 C ATOM 873 C LYS A 58 4.229 12.058 1.051 1.00 0.00 C ATOM 874 O LYS A 58 4.001 12.985 1.828 1.00 0.00 O ATOM 875 CB LYS A 58 2.279 10.905 2.112 1.00 0.00 C ATOM 876 CG LYS A 58 0.886 10.434 1.732 1.00 0.00 C ATOM 877 CD LYS A 58 0.868 8.949 1.411 1.00 0.00 C ATOM 878 CE LYS A 58 -0.470 8.318 1.764 1.00 0.00 C ATOM 879 NZ LYS A 58 -0.604 8.083 3.229 1.00 0.00 N ATOM 0 H LYS A 58 3.933 9.077 0.089 1.00 0.00 H new ATOM 0 HA LYS A 58 2.731 10.943 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.656 10.281 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.217 11.923 2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.196 10.639 2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.533 10.998 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.072 8.803 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.664 8.447 1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.278 8.966 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.577 7.372 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.522 7.636 3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.162 7.458 3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.545 8.991 3.733 1.00 0.00 H new ATOM 893 N ARG A 59 5.295 12.023 0.259 1.00 0.00 N ATOM 894 CA ARG A 59 6.282 13.096 0.258 1.00 0.00 C ATOM 895 C ARG A 59 6.479 13.652 -1.149 1.00 0.00 C ATOM 896 O ARG A 59 5.969 13.098 -2.122 1.00 0.00 O ATOM 897 CB ARG A 59 7.617 12.591 0.810 1.00 0.00 C ATOM 898 CG ARG A 59 8.502 11.938 -0.240 1.00 0.00 C ATOM 899 CD ARG A 59 9.870 11.590 0.324 1.00 0.00 C ATOM 900 NE ARG A 59 9.777 10.692 1.472 1.00 0.00 N ATOM 901 CZ ARG A 59 9.789 11.108 2.734 1.00 0.00 C ATOM 902 NH1 ARG A 59 9.889 12.401 3.008 1.00 0.00 N ATOM 903 NH2 ARG A 59 9.700 10.229 3.724 1.00 0.00 N ATOM 0 H ARG A 59 5.498 11.263 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 59 5.912 13.897 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.155 13.427 1.258 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.423 11.873 1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.020 11.034 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.618 12.611 -1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.474 11.123 -0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.383 12.505 0.620 1.00 0.00 H new ATOM 0 HE ARG A 59 9.699 9.690 1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.957 13.079 2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.898 12.718 3.978 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.622 9.233 3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 59 9.709 10.549 4.692 1.00 0.00 H new ATOM 917 N GLN A 60 7.221 14.751 -1.247 1.00 0.00 N ATOM 918 CA GLN A 60 7.484 15.382 -2.535 1.00 0.00 C ATOM 919 C GLN A 60 8.087 14.384 -3.517 1.00 0.00 C ATOM 920 O GLN A 60 9.244 13.985 -3.379 1.00 0.00 O ATOM 921 CB GLN A 60 8.425 16.575 -2.359 1.00 0.00 C ATOM 922 CG GLN A 60 8.287 17.625 -3.450 1.00 0.00 C ATOM 923 CD GLN A 60 9.412 18.641 -3.428 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.180 18.755 -4.383 1.00 0.00 O ATOM 925 NE2 GLN A 60 9.514 19.387 -2.334 1.00 0.00 N ATOM 0 H GLN A 60 7.650 15.222 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 60 6.535 15.733 -2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.232 17.040 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.454 16.216 -2.340 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.266 17.133 -4.422 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.334 18.141 -3.334 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.855 19.259 -1.566 1.00 0.00 H new ATOM 0 HE22 GLN A 60 10.251 20.088 -2.262 1.00 0.00 H new ATOM 934 N TRP A 61 7.298 13.985 -4.507 1.00 0.00 N ATOM 935 CA TRP A 61 7.755 13.033 -5.513 1.00 0.00 C ATOM 936 C TRP A 61 9.083 13.474 -6.117 1.00 0.00 C ATOM 937 O TRP A 61 9.323 14.666 -6.307 1.00 0.00 O ATOM 938 CB TRP A 61 6.705 12.881 -6.615 1.00 0.00 C ATOM 939 CG TRP A 61 7.042 11.815 -7.614 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.357 11.995 -8.930 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.096 10.404 -7.376 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.604 10.782 -9.525 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.451 9.790 -8.593 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.881 9.600 -6.253 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.594 8.410 -8.716 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.023 8.231 -6.377 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.377 7.648 -7.601 1.00 0.00 C ATOM 0 H TRP A 61 6.338 14.306 -4.635 1.00 0.00 H new ATOM 0 HA TRP A 61 7.902 12.070 -5.025 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.742 12.651 -6.160 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.593 13.833 -7.134 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.405 12.951 -9.430 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.860 10.643 -10.502 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.609 10.041 -5.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.866 7.958 -9.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.858 7.600 -5.516 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.481 6.575 -7.665 1.00 0.00 H new ATOM 958 N GLU A 62 9.943 12.506 -6.416 1.00 0.00 N ATOM 959 CA GLU A 62 11.248 12.797 -6.998 1.00 0.00 C ATOM 960 C GLU A 62 11.535 11.876 -8.180 1.00 0.00 C ATOM 961 O GLU A 62 11.115 10.720 -8.195 1.00 0.00 O ATOM 962 CB GLU A 62 12.347 12.648 -5.943 1.00 0.00 C ATOM 963 CG GLU A 62 13.713 13.113 -6.417 1.00 0.00 C ATOM 964 CD GLU A 62 13.894 14.613 -6.295 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.372 15.197 -5.323 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.558 15.203 -7.173 1.00 0.00 O ATOM 0 H GLU A 62 9.760 11.514 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 62 11.235 13.826 -7.356 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.067 13.216 -5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.412 11.602 -5.644 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.486 12.609 -5.836 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.852 12.818 -7.457 1.00 0.00 H new ATOM 973 N GLU A 63 12.253 12.398 -9.170 1.00 0.00 N ATOM 974 CA GLU A 63 12.594 11.623 -10.357 1.00 0.00 C ATOM 975 C GLU A 63 13.286 10.318 -9.974 1.00 0.00 C ATOM 976 O GLU A 63 13.045 9.275 -10.581 1.00 0.00 O ATOM 977 CB GLU A 63 13.498 12.439 -11.283 1.00 0.00 C ATOM 978 CG GLU A 63 12.762 13.526 -12.048 1.00 0.00 C ATOM 979 CD GLU A 63 13.418 13.851 -13.376 1.00 0.00 C ATOM 980 OE1 GLU A 63 13.802 12.906 -14.096 1.00 0.00 O ATOM 981 OE2 GLU A 63 13.547 15.052 -13.695 1.00 0.00 O ATOM 0 H GLU A 63 12.609 13.354 -9.173 1.00 0.00 H new ATOM 0 HA GLU A 63 11.669 11.384 -10.882 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.292 12.896 -10.692 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.977 11.766 -11.994 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.734 13.209 -12.223 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.718 14.428 -11.438 1.00 0.00 H new ATOM 988 N GLN A 64 14.146 10.385 -8.963 1.00 0.00 N ATOM 989 CA GLN A 64 14.874 9.210 -8.500 1.00 0.00 C ATOM 990 C GLN A 64 13.933 8.220 -7.819 1.00 0.00 C ATOM 991 O GLN A 64 14.075 7.007 -7.973 1.00 0.00 O ATOM 992 CB GLN A 64 15.987 9.620 -7.534 1.00 0.00 C ATOM 993 CG GLN A 64 16.955 10.636 -8.118 1.00 0.00 C ATOM 994 CD GLN A 64 17.692 10.109 -9.333 1.00 0.00 C ATOM 995 OE1 GLN A 64 18.119 8.954 -9.362 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.844 10.954 -10.347 1.00 0.00 N ATOM 0 H GLN A 64 14.356 11.241 -8.449 1.00 0.00 H new ATOM 0 HA GLN A 64 15.318 8.724 -9.369 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.539 10.035 -6.631 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.543 8.731 -7.235 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.407 11.537 -8.393 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.679 10.923 -7.355 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.474 11.902 -10.280 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.330 10.654 -11.192 1.00 0.00 H new ATOM 1005 N HIS A 65 12.973 8.747 -7.066 1.00 0.00 N ATOM 1006 CA HIS A 65 12.008 7.910 -6.361 1.00 0.00 C ATOM 1007 C HIS A 65 11.246 7.019 -7.338 1.00 0.00 C ATOM 1008 O HIS A 65 10.854 5.903 -6.999 1.00 0.00 O ATOM 1009 CB HIS A 65 11.027 8.778 -5.573 1.00 0.00 C ATOM 1010 CG HIS A 65 10.420 8.078 -4.396 1.00 0.00 C ATOM 1011 ND1 HIS A 65 10.273 6.709 -4.329 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.923 8.566 -3.236 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.710 6.385 -3.178 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.488 7.494 -2.496 1.00 0.00 N ATOM 0 H HIS A 65 12.842 9.749 -6.928 1.00 0.00 H new ATOM 0 HA HIS A 65 12.556 7.273 -5.667 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.544 9.673 -5.226 1.00 0.00 H new ATOM 0 HB3 HIS A 65 10.230 9.108 -6.240 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.555 6.049 -5.054 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.877 9.605 -2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.472 5.384 -2.851 1.00 0.00 H new ATOM 0 HE2 HIS A 65 9.063 7.546 -1.570 1.00 0.00 H new ATOM 1022 N ARG A 66 11.040 7.521 -8.552 1.00 0.00 N ATOM 1023 CA ARG A 66 10.324 6.772 -9.577 1.00 0.00 C ATOM 1024 C ARG A 66 10.959 5.402 -9.793 1.00 0.00 C ATOM 1025 O ARG A 66 10.267 4.422 -10.067 1.00 0.00 O ATOM 1026 CB ARG A 66 10.309 7.553 -10.892 1.00 0.00 C ATOM 1027 CG ARG A 66 11.579 7.388 -11.712 1.00 0.00 C ATOM 1028 CD ARG A 66 11.473 6.215 -12.674 1.00 0.00 C ATOM 1029 NE ARG A 66 12.610 6.153 -13.588 1.00 0.00 N ATOM 1030 CZ ARG A 66 12.570 5.547 -14.770 1.00 0.00 C ATOM 1031 NH1 ARG A 66 11.456 4.956 -15.179 1.00 0.00 N ATOM 1032 NH2 ARG A 66 13.646 5.533 -15.546 1.00 0.00 N ATOM 0 H ARG A 66 11.359 8.443 -8.849 1.00 0.00 H new ATOM 0 HA ARG A 66 9.299 6.628 -9.237 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.457 7.228 -11.488 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.161 8.611 -10.675 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.773 8.303 -12.272 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.427 7.237 -11.044 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.412 5.286 -12.107 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.550 6.299 -13.248 1.00 0.00 H new ATOM 0 HE ARG A 66 13.482 6.599 -13.304 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.626 4.966 -14.586 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.429 4.492 -16.087 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.505 5.988 -15.235 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.615 5.068 -16.453 1.00 0.00 H new ATOM 1046 N GLY A 67 12.281 5.341 -9.667 1.00 0.00 N ATOM 1047 CA GLY A 67 12.987 4.087 -9.852 1.00 0.00 C ATOM 1048 C GLY A 67 13.412 3.461 -8.539 1.00 0.00 C ATOM 1049 O GLY A 67 14.274 2.583 -8.512 1.00 0.00 O ATOM 0 H GLY A 67 12.876 6.138 -9.440 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.347 3.390 -10.393 1.00 0.00 H new ATOM 0 HA3 GLY A 67 13.868 4.257 -10.471 1.00 0.00 H new ATOM 1053 N ARG A 68 12.807 3.916 -7.446 1.00 0.00 N ATOM 1054 CA ARG A 68 13.130 3.396 -6.122 1.00 0.00 C ATOM 1055 C ARG A 68 11.898 3.397 -5.223 1.00 0.00 C ATOM 1056 O ARG A 68 10.821 3.832 -5.629 1.00 0.00 O ATOM 1057 CB ARG A 68 14.243 4.229 -5.482 1.00 0.00 C ATOM 1058 CG ARG A 68 15.504 4.313 -6.327 1.00 0.00 C ATOM 1059 CD ARG A 68 16.336 5.532 -5.965 1.00 0.00 C ATOM 1060 NE ARG A 68 17.643 5.516 -6.617 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.700 4.876 -6.130 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.604 4.202 -4.992 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.855 4.908 -6.782 1.00 0.00 N ATOM 0 H ARG A 68 12.091 4.643 -7.451 1.00 0.00 H new ATOM 0 HA ARG A 68 13.474 2.368 -6.236 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.871 5.237 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.494 3.800 -4.512 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.099 3.410 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.234 4.356 -7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.799 6.436 -6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.471 5.571 -4.884 1.00 0.00 H new ATOM 0 HE ARG A 68 17.750 6.024 -7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.717 4.174 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.417 3.711 -4.620 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.932 5.424 -7.658 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.666 4.416 -6.407 1.00 0.00 H new ATOM 1077 N SER A 69 12.065 2.906 -3.999 1.00 0.00 N ATOM 1078 CA SER A 69 10.965 2.846 -3.043 1.00 0.00 C ATOM 1079 C SER A 69 11.108 3.933 -1.982 1.00 0.00 C ATOM 1080 O SER A 69 12.109 4.648 -1.939 1.00 0.00 O ATOM 1081 CB SER A 69 10.916 1.470 -2.376 1.00 0.00 C ATOM 1082 OG SER A 69 12.041 1.269 -1.538 1.00 0.00 O ATOM 0 H SER A 69 12.951 2.544 -3.646 1.00 0.00 H new ATOM 0 HA SER A 69 10.035 3.012 -3.586 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.001 1.379 -1.790 1.00 0.00 H new ATOM 0 HB3 SER A 69 10.884 0.693 -3.140 1.00 0.00 H new ATOM 0 HG SER A 69 11.985 0.383 -1.122 1.00 0.00 H new ATOM 1088 N CYS A 70 10.099 4.051 -1.126 1.00 0.00 N ATOM 1089 CA CYS A 70 10.109 5.050 -0.064 1.00 0.00 C ATOM 1090 C CYS A 70 11.350 4.901 0.812 1.00 0.00 C ATOM 1091 O CYS A 70 11.916 5.890 1.276 1.00 0.00 O ATOM 1092 CB CYS A 70 8.848 4.926 0.794 1.00 0.00 C ATOM 1093 SG CYS A 70 7.294 5.117 -0.137 1.00 0.00 S ATOM 0 H CYS A 70 9.263 3.467 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 70 10.129 6.036 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.849 3.952 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.882 5.678 1.582 1.00 0.00 H new ATOM 0 HG CYS A 70 7.076 6.378 -0.364 1.00 0.00 H new ATOM 1098 N GLU A 71 11.766 3.658 1.032 1.00 0.00 N ATOM 1099 CA GLU A 71 12.939 3.379 1.852 1.00 0.00 C ATOM 1100 C GLU A 71 14.223 3.660 1.077 1.00 0.00 C ATOM 1101 O GLU A 71 14.982 4.567 1.420 1.00 0.00 O ATOM 1102 CB GLU A 71 12.924 1.925 2.326 1.00 0.00 C ATOM 1103 CG GLU A 71 14.089 1.568 3.234 1.00 0.00 C ATOM 1104 CD GLU A 71 13.825 0.325 4.061 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.190 -0.613 3.537 1.00 0.00 O ATOM 1106 OE2 GLU A 71 14.253 0.292 5.234 1.00 0.00 O ATOM 0 H GLU A 71 11.308 2.828 0.654 1.00 0.00 H new ATOM 0 HA GLU A 71 12.908 4.036 2.721 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.990 1.734 2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.938 1.268 1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.982 1.414 2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.296 2.406 3.900 1.00 0.00 H new ATOM 1113 N ASP A 72 14.460 2.876 0.032 1.00 0.00 N ATOM 1114 CA ASP A 72 15.652 3.039 -0.793 1.00 0.00 C ATOM 1115 C ASP A 72 15.820 4.493 -1.222 1.00 0.00 C ATOM 1116 O ASP A 72 16.935 5.016 -1.257 1.00 0.00 O ATOM 1117 CB ASP A 72 15.573 2.137 -2.026 1.00 0.00 C ATOM 1118 CG ASP A 72 16.085 0.737 -1.752 1.00 0.00 C ATOM 1119 OD1 ASP A 72 17.098 0.606 -1.033 1.00 0.00 O ATOM 1120 OD2 ASP A 72 15.474 -0.229 -2.256 1.00 0.00 O ATOM 0 H ASP A 72 13.842 2.120 -0.265 1.00 0.00 H new ATOM 0 HA ASP A 72 16.518 2.751 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.539 2.082 -2.367 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.153 2.581 -2.835 1.00 0.00 H new ATOM 1125 N PHE A 73 14.707 5.142 -1.548 1.00 0.00 N ATOM 1126 CA PHE A 73 14.732 6.535 -1.977 1.00 0.00 C ATOM 1127 C PHE A 73 15.459 7.406 -0.956 1.00 0.00 C ATOM 1128 O PHE A 73 16.391 8.133 -1.298 1.00 0.00 O ATOM 1129 CB PHE A 73 13.307 7.053 -2.182 1.00 0.00 C ATOM 1130 CG PHE A 73 13.246 8.502 -2.572 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.766 8.929 -3.783 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.668 9.437 -1.729 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.712 10.262 -4.145 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.611 10.772 -2.085 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.133 11.184 -3.295 1.00 0.00 C ATOM 0 H PHE A 73 13.776 4.725 -1.523 1.00 0.00 H new ATOM 0 HA PHE A 73 15.271 6.588 -2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.820 6.457 -2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.741 6.908 -1.262 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.219 8.212 -4.452 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.257 9.119 -0.782 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.122 10.582 -5.091 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.159 11.491 -1.418 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.089 12.226 -3.576 1.00 0.00 H new ATOM 1145 N GLN A 74 15.025 7.325 0.298 1.00 0.00 N ATOM 1146 CA GLN A 74 15.634 8.106 1.368 1.00 0.00 C ATOM 1147 C GLN A 74 17.147 7.915 1.388 1.00 0.00 C ATOM 1148 O GLN A 74 17.905 8.884 1.385 1.00 0.00 O ATOM 1149 CB GLN A 74 15.040 7.708 2.720 1.00 0.00 C ATOM 1150 CG GLN A 74 15.775 8.308 3.908 1.00 0.00 C ATOM 1151 CD GLN A 74 15.428 7.622 5.215 1.00 0.00 C ATOM 1152 OE1 GLN A 74 14.393 7.902 5.820 1.00 0.00 O ATOM 1153 NE2 GLN A 74 16.294 6.719 5.658 1.00 0.00 N ATOM 0 H GLN A 74 14.255 6.727 0.597 1.00 0.00 H new ATOM 0 HA GLN A 74 15.421 9.159 1.181 1.00 0.00 H new ATOM 0 HB2 GLN A 74 13.996 8.019 2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.052 6.622 2.807 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.850 8.238 3.739 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.533 9.368 3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 74 17.140 6.518 5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 74 16.114 6.226 6.532 1.00 0.00 H new ATOM 1162 N ASN A 75 17.580 6.658 1.410 1.00 0.00 N ATOM 1163 CA ASN A 75 19.003 6.340 1.432 1.00 0.00 C ATOM 1164 C ASN A 75 19.740 7.068 0.313 1.00 0.00 C ATOM 1165 O ASN A 75 20.899 7.454 0.467 1.00 0.00 O ATOM 1166 CB ASN A 75 19.211 4.830 1.298 1.00 0.00 C ATOM 1167 CG ASN A 75 18.692 4.066 2.500 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.377 3.943 3.515 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.474 3.547 2.390 1.00 0.00 N ATOM 0 H ASN A 75 16.966 5.844 1.413 1.00 0.00 H new ATOM 0 HA ASN A 75 19.410 6.673 2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.706 4.475 0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.273 4.622 1.170 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.071 3.022 3.166 1.00 0.00 H new ATOM 0 HD22 ASN A 75 16.941 3.674 1.529 1.00 0.00 H new ATOM 1176 N TRP A 76 19.061 7.253 -0.813 1.00 0.00 N ATOM 1177 CA TRP A 76 19.651 7.936 -1.959 1.00 0.00 C ATOM 1178 C TRP A 76 19.740 9.438 -1.711 1.00 0.00 C ATOM 1179 O TRP A 76 20.618 10.115 -2.248 1.00 0.00 O ATOM 1180 CB TRP A 76 18.831 7.662 -3.220 1.00 0.00 C ATOM 1181 CG TRP A 76 19.305 8.431 -4.416 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.971 7.933 -5.500 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.152 9.836 -4.648 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.240 8.943 -6.391 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.748 10.120 -5.892 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.568 10.880 -3.926 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.776 11.405 -6.427 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.597 12.155 -4.459 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.197 12.409 -5.699 1.00 0.00 C ATOM 0 H TRP A 76 18.101 6.940 -0.957 1.00 0.00 H new ATOM 0 HA TRP A 76 20.660 7.550 -2.100 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.868 6.596 -3.444 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.787 7.911 -3.027 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.246 6.897 -5.636 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.727 8.834 -7.280 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.103 10.694 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.238 11.603 -7.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.149 12.970 -3.910 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.203 13.416 -6.088 1.00 0.00 H new ATOM 1200 N LYS A 77 18.828 9.953 -0.895 1.00 0.00 N ATOM 1201 CA LYS A 77 18.804 11.376 -0.574 1.00 0.00 C ATOM 1202 C LYS A 77 19.972 11.749 0.333 1.00 0.00 C ATOM 1203 O LYS A 77 20.685 12.719 0.076 1.00 0.00 O ATOM 1204 CB LYS A 77 17.481 11.745 0.101 1.00 0.00 C ATOM 1205 CG LYS A 77 16.255 11.338 -0.699 1.00 0.00 C ATOM 1206 CD LYS A 77 16.041 12.252 -1.894 1.00 0.00 C ATOM 1207 CE LYS A 77 15.644 13.655 -1.459 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.770 14.321 -2.463 1.00 0.00 N ATOM 0 H LYS A 77 18.095 9.407 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 77 18.898 11.935 -1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.438 11.271 1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.455 12.822 0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.368 10.310 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.375 11.365 -0.057 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.955 12.298 -2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.265 11.836 -2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.125 13.605 -0.502 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.541 14.254 -1.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.522 15.274 -2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.274 14.392 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.902 13.763 -2.592 1.00 0.00 H new ATOM 1222 N ARG A 78 20.162 10.971 1.394 1.00 0.00 N ATOM 1223 CA ARG A 78 21.244 11.221 2.339 1.00 0.00 C ATOM 1224 C ARG A 78 22.602 11.094 1.657 1.00 0.00 C ATOM 1225 O ARG A 78 23.554 11.788 2.012 1.00 0.00 O ATOM 1226 CB ARG A 78 21.158 10.244 3.514 1.00 0.00 C ATOM 1227 CG ARG A 78 21.634 8.841 3.176 1.00 0.00 C ATOM 1228 CD ARG A 78 21.629 7.941 4.401 1.00 0.00 C ATOM 1229 NE ARG A 78 22.833 8.110 5.210 1.00 0.00 N ATOM 1230 CZ ARG A 78 22.998 7.556 6.406 1.00 0.00 C ATOM 1231 NH1 ARG A 78 22.042 6.802 6.930 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.123 7.757 7.082 1.00 0.00 N ATOM 0 H ARG A 78 19.582 10.163 1.620 1.00 0.00 H new ATOM 0 HA ARG A 78 21.139 12.240 2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.753 10.631 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.125 10.195 3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 78 20.992 8.413 2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.641 8.887 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.751 8.160 5.008 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.547 6.901 4.086 1.00 0.00 H new ATOM 0 HE ARG A 78 23.588 8.685 4.836 1.00 0.00 H new ATOM 0 HH11 ARG A 78 21.176 6.645 6.415 1.00 0.00 H new ATOM 0 HH12 ARG A 78 22.173 6.378 7.849 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.861 8.337 6.683 1.00 0.00 H new ATOM 0 HH22 ARG A 78 24.249 7.331 8.000 1.00 0.00 H new ATOM 1246 N MET A 79 22.684 10.201 0.675 1.00 0.00 N ATOM 1247 CA MET A 79 23.926 9.984 -0.058 1.00 0.00 C ATOM 1248 C MET A 79 24.127 11.061 -1.118 1.00 0.00 C ATOM 1249 O MET A 79 25.181 11.693 -1.183 1.00 0.00 O ATOM 1250 CB MET A 79 23.922 8.601 -0.713 1.00 0.00 C ATOM 1251 CG MET A 79 23.985 7.456 0.285 1.00 0.00 C ATOM 1252 SD MET A 79 24.209 5.853 -0.511 1.00 0.00 S ATOM 1253 CE MET A 79 22.684 5.721 -1.442 1.00 0.00 C ATOM 0 H MET A 79 21.906 9.617 0.369 1.00 0.00 H new ATOM 0 HA MET A 79 24.752 10.039 0.651 1.00 0.00 H new ATOM 0 HB2 MET A 79 23.021 8.497 -1.317 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.771 8.527 -1.392 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.806 7.630 0.980 1.00 0.00 H new ATOM 0 HG3 MET A 79 23.067 7.440 0.873 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.703 4.813 -2.045 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.840 5.682 -0.754 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.580 6.588 -2.095 1.00 0.00 H new ATOM 1263 N ASN A 80 23.110 11.265 -1.948 1.00 0.00 N ATOM 1264 CA ASN A 80 23.176 12.266 -3.007 1.00 0.00 C ATOM 1265 C ASN A 80 23.102 13.676 -2.428 1.00 0.00 C ATOM 1266 O ASN A 80 24.066 14.439 -2.500 1.00 0.00 O ATOM 1267 CB ASN A 80 22.040 12.054 -4.010 1.00 0.00 C ATOM 1268 CG ASN A 80 22.278 10.857 -4.909 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.562 11.006 -6.097 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.162 9.661 -4.344 1.00 0.00 N ATOM 0 H ASN A 80 22.230 10.751 -1.908 1.00 0.00 H new ATOM 0 HA ASN A 80 24.131 12.153 -3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 80 21.103 11.919 -3.470 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.928 12.949 -4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.310 8.818 -4.899 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.925 9.585 -3.355 1.00 0.00 H new ATOM 1277 N SER A 81 21.952 14.015 -1.854 1.00 0.00 N ATOM 1278 CA SER A 81 21.751 15.333 -1.265 1.00 0.00 C ATOM 1279 C SER A 81 22.544 15.477 0.030 1.00 0.00 C ATOM 1280 O SER A 81 22.610 14.550 0.836 1.00 0.00 O ATOM 1281 CB SER A 81 20.264 15.573 -0.996 1.00 0.00 C ATOM 1282 OG SER A 81 20.070 16.740 -0.216 1.00 0.00 O ATOM 0 H SER A 81 21.145 13.395 -1.785 1.00 0.00 H new ATOM 0 HA SER A 81 22.110 16.079 -1.974 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.731 15.671 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 81 19.841 14.712 -0.479 1.00 0.00 H new ATOM 0 HG SER A 81 19.112 16.873 -0.059 1.00 0.00 H new