USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 Single : A 27 GLN : amide:sc= -0.0497 X(o=-0.05,f=-0.17) USER MOD Single : A 32 THR OG1 : rot -73:sc= -3.5! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 94:sc= 0.0856 USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.629 F(o=-1.8!,f=-0.63) USER MOD Single : A 45 LYS NZ :NH3+ -158:sc= -0.0249 (180deg=-0.186) USER MOD Single : A 47 SER OG : rot -75:sc= -3.29! USER MOD Single : A 48 ASN :FLIP amide:sc= -0.681 F(o=-3.9!,f=-0.68) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -2.74! C(o=-2.7!,f=-7.4!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 30:sc= 1.03 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.687 17.459 1.750 1.00 0.00 N ATOM 344 CA GLN A 27 -8.606 17.269 2.700 1.00 0.00 C ATOM 345 C GLN A 27 -7.537 16.351 2.120 1.00 0.00 C ATOM 346 O GLN A 27 -6.365 16.719 2.064 1.00 0.00 O ATOM 347 CB GLN A 27 -9.132 16.677 4.005 1.00 0.00 C ATOM 348 CG GLN A 27 -9.839 17.763 4.818 1.00 0.00 C ATOM 349 CD GLN A 27 -8.846 18.450 5.748 1.00 0.00 C ATOM 350 OE1 GLN A 27 -8.152 17.784 6.519 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.735 19.750 5.724 1.00 0.00 N ATOM 0 HA GLN A 27 -8.166 18.245 2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.823 15.861 3.793 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.309 16.256 4.582 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.288 18.496 4.148 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.650 17.324 5.399 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.310 20.299 5.085 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.073 20.217 6.344 1.00 0.00 H new ATOM 360 N LEU A 28 -7.930 15.150 1.695 1.00 0.00 N ATOM 361 CA LEU A 28 -6.940 14.223 1.141 1.00 0.00 C ATOM 362 C LEU A 28 -6.135 14.896 0.036 1.00 0.00 C ATOM 363 O LEU A 28 -4.904 14.920 0.076 1.00 0.00 O ATOM 364 CB LEU A 28 -7.587 12.957 0.566 1.00 0.00 C ATOM 365 CG LEU A 28 -9.045 12.879 0.968 1.00 0.00 C ATOM 366 CD1 LEU A 28 -9.686 11.661 0.302 1.00 0.00 C ATOM 367 CD2 LEU A 28 -9.140 12.741 2.487 1.00 0.00 C ATOM 0 H LEU A 28 -8.889 14.804 1.720 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.288 13.938 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.503 12.959 -0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.057 12.075 0.925 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.566 13.783 0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.736 11.600 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.610 11.757 -0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.169 10.757 0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.188 12.684 2.782 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.624 11.834 2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.676 13.606 2.961 1.00 0.00 H new ATOM 379 N ARG A 29 -6.838 15.428 -0.963 1.00 0.00 N ATOM 380 CA ARG A 29 -6.172 16.080 -2.087 1.00 0.00 C ATOM 381 C ARG A 29 -5.395 17.315 -1.633 1.00 0.00 C ATOM 382 O ARG A 29 -4.477 17.762 -2.322 1.00 0.00 O ATOM 383 CB ARG A 29 -7.208 16.464 -3.148 1.00 0.00 C ATOM 384 CG ARG A 29 -7.683 17.904 -2.919 1.00 0.00 C ATOM 385 CD ARG A 29 -6.744 18.899 -3.612 1.00 0.00 C ATOM 386 NE ARG A 29 -7.517 19.992 -4.186 1.00 0.00 N ATOM 387 CZ ARG A 29 -8.411 19.768 -5.143 1.00 0.00 C ATOM 388 NH1 ARG A 29 -8.596 18.555 -5.589 1.00 0.00 N ATOM 389 NH2 ARG A 29 -9.103 20.757 -5.639 1.00 0.00 N ATOM 0 H ARG A 29 -7.857 15.421 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.457 15.378 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.774 16.369 -4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.056 15.781 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.696 18.024 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.720 18.115 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.021 19.290 -2.896 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.177 18.393 -4.393 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.370 20.943 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.055 17.782 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.282 18.381 -6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.958 21.705 -5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.789 20.582 -6.374 1.00 0.00 H new ATOM 403 N GLU A 30 -5.763 17.870 -0.481 1.00 0.00 N ATOM 404 CA GLU A 30 -5.081 19.059 0.029 1.00 0.00 C ATOM 405 C GLU A 30 -3.861 18.686 0.871 1.00 0.00 C ATOM 406 O GLU A 30 -2.969 19.508 1.081 1.00 0.00 O ATOM 407 CB GLU A 30 -6.044 19.896 0.873 1.00 0.00 C ATOM 408 CG GLU A 30 -5.375 21.225 1.236 1.00 0.00 C ATOM 409 CD GLU A 30 -6.434 22.266 1.577 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.422 21.899 2.193 1.00 0.00 O ATOM 411 OE2 GLU A 30 -6.244 23.417 1.216 1.00 0.00 O ATOM 0 H GLU A 30 -6.518 17.523 0.110 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.742 19.639 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.966 20.079 0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.317 19.354 1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.705 21.084 2.084 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.765 21.574 0.403 1.00 0.00 H new ATOM 418 N ILE A 31 -3.829 17.451 1.362 1.00 0.00 N ATOM 419 CA ILE A 31 -2.712 16.996 2.190 1.00 0.00 C ATOM 420 C ILE A 31 -1.702 16.223 1.366 1.00 0.00 C ATOM 421 O ILE A 31 -0.506 16.515 1.374 1.00 0.00 O ATOM 422 CB ILE A 31 -3.228 16.090 3.307 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.172 16.880 4.206 1.00 0.00 C ATOM 424 CG2 ILE A 31 -2.051 15.573 4.135 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.819 15.939 5.225 1.00 0.00 C ATOM 0 H ILE A 31 -4.555 16.752 1.204 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.228 17.877 2.611 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.761 15.246 2.870 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.624 17.669 4.721 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.941 17.366 3.605 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.422 14.927 4.931 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.376 15.007 3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.515 16.416 4.572 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.493 16.506 5.867 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.381 15.166 4.701 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.044 15.474 5.834 1.00 0.00 H new ATOM 437 N THR A 32 -2.206 15.226 0.677 1.00 0.00 N ATOM 438 CA THR A 32 -1.377 14.365 -0.151 1.00 0.00 C ATOM 439 C THR A 32 -1.024 15.049 -1.465 1.00 0.00 C ATOM 440 O THR A 32 0.077 14.880 -1.988 1.00 0.00 O ATOM 441 CB THR A 32 -2.134 13.072 -0.442 1.00 0.00 C ATOM 442 OG1 THR A 32 -3.014 13.289 -1.535 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.945 12.656 0.787 1.00 0.00 C ATOM 0 H THR A 32 -3.197 14.985 0.671 1.00 0.00 H new ATOM 0 HA THR A 32 -0.453 14.150 0.385 1.00 0.00 H new ATOM 0 HB THR A 32 -1.424 12.281 -0.685 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.771 13.837 -1.241 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.483 11.733 0.572 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.272 12.497 1.630 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.658 13.442 1.035 1.00 0.00 H new ATOM 451 N GLY A 33 -1.972 15.807 -2.000 1.00 0.00 N ATOM 452 CA GLY A 33 -1.755 16.499 -3.267 1.00 0.00 C ATOM 453 C GLY A 33 -1.808 15.504 -4.413 1.00 0.00 C ATOM 454 O GLY A 33 -1.060 15.607 -5.386 1.00 0.00 O ATOM 0 H GLY A 33 -2.890 15.959 -1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.514 17.268 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.789 17.003 -3.256 1.00 0.00 H new ATOM 458 N ILE A 34 -2.683 14.521 -4.267 1.00 0.00 N ATOM 459 CA ILE A 34 -2.828 13.475 -5.264 1.00 0.00 C ATOM 460 C ILE A 34 -3.911 13.813 -6.281 1.00 0.00 C ATOM 461 O ILE A 34 -4.828 14.585 -6.001 1.00 0.00 O ATOM 462 CB ILE A 34 -3.169 12.172 -4.554 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.077 11.904 -3.497 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.279 11.041 -5.586 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.002 10.962 -4.028 1.00 0.00 C ATOM 0 H ILE A 34 -3.305 14.427 -3.464 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.889 13.378 -5.810 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.132 12.233 -4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.620 12.847 -3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.531 11.473 -2.605 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.523 10.108 -5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.063 11.279 -6.305 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.329 10.932 -6.109 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.250 10.796 -3.257 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.456 10.010 -4.303 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.530 11.406 -4.905 1.00 0.00 H new ATOM 477 N GLN A 35 -3.791 13.222 -7.465 1.00 0.00 N ATOM 478 CA GLN A 35 -4.752 13.452 -8.533 1.00 0.00 C ATOM 479 C GLN A 35 -5.437 12.144 -8.924 1.00 0.00 C ATOM 480 O GLN A 35 -5.938 12.007 -10.040 1.00 0.00 O ATOM 481 CB GLN A 35 -4.037 14.040 -9.752 1.00 0.00 C ATOM 482 CG GLN A 35 -2.635 14.504 -9.346 1.00 0.00 C ATOM 483 CD GLN A 35 -1.957 15.203 -10.520 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.168 16.395 -10.738 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.148 14.529 -11.291 1.00 0.00 N ATOM 0 H GLN A 35 -3.036 12.580 -7.708 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.508 14.153 -8.179 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.970 13.293 -10.543 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.607 14.878 -10.153 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.700 15.183 -8.496 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.038 13.650 -9.027 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.975 13.541 -11.108 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.689 14.991 -12.076 1.00 0.00 H new ATOM 494 N ASP A 36 -5.449 11.182 -8.003 1.00 0.00 N ATOM 495 CA ASP A 36 -6.068 9.890 -8.276 1.00 0.00 C ATOM 496 C ASP A 36 -7.112 9.551 -7.219 1.00 0.00 C ATOM 497 O ASP A 36 -6.874 8.718 -6.344 1.00 0.00 O ATOM 498 CB ASP A 36 -4.999 8.795 -8.298 1.00 0.00 C ATOM 499 CG ASP A 36 -4.273 8.800 -9.639 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.772 8.176 -10.561 1.00 0.00 O ATOM 501 OD2 ASP A 36 -3.232 9.428 -9.723 1.00 0.00 O ATOM 0 H ASP A 36 -5.042 11.272 -7.072 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.559 9.948 -9.247 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.286 8.955 -7.489 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.460 7.822 -8.129 1.00 0.00 H new ATOM 506 N PRO A 37 -8.260 10.168 -7.286 1.00 0.00 N ATOM 507 CA PRO A 37 -9.362 9.916 -6.321 1.00 0.00 C ATOM 508 C PRO A 37 -9.469 8.442 -5.968 1.00 0.00 C ATOM 509 O PRO A 37 -10.044 8.064 -4.947 1.00 0.00 O ATOM 510 CB PRO A 37 -10.589 10.379 -7.085 1.00 0.00 C ATOM 511 CG PRO A 37 -10.105 11.486 -7.965 1.00 0.00 C ATOM 512 CD PRO A 37 -8.641 11.175 -8.293 1.00 0.00 C ATOM 0 HA PRO A 37 -9.220 10.428 -5.369 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.017 9.567 -7.673 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.368 10.727 -6.406 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.702 11.547 -8.875 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.193 12.449 -7.461 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.532 10.788 -9.306 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.017 12.066 -8.223 1.00 0.00 H new ATOM 520 N SER A 38 -8.914 7.628 -6.843 1.00 0.00 N ATOM 521 CA SER A 38 -8.934 6.177 -6.670 1.00 0.00 C ATOM 522 C SER A 38 -7.968 5.726 -5.577 1.00 0.00 C ATOM 523 O SER A 38 -8.368 5.036 -4.634 1.00 0.00 O ATOM 524 CB SER A 38 -8.557 5.498 -7.987 1.00 0.00 C ATOM 525 OG SER A 38 -8.718 6.423 -9.055 1.00 0.00 O ATOM 0 H SER A 38 -8.439 7.943 -7.689 1.00 0.00 H new ATOM 0 HA SER A 38 -9.943 5.891 -6.372 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.526 5.147 -7.947 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.185 4.622 -8.151 1.00 0.00 H new ATOM 0 HG SER A 38 -7.863 6.868 -9.234 1.00 0.00 H new ATOM 531 N PHE A 39 -6.699 6.123 -5.682 1.00 0.00 N ATOM 532 CA PHE A 39 -5.734 5.734 -4.668 1.00 0.00 C ATOM 533 C PHE A 39 -6.051 6.504 -3.385 1.00 0.00 C ATOM 534 O PHE A 39 -5.777 6.037 -2.272 1.00 0.00 O ATOM 535 CB PHE A 39 -4.293 5.981 -5.172 1.00 0.00 C ATOM 536 CG PHE A 39 -3.569 6.911 -4.254 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.072 8.183 -4.071 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.402 6.510 -3.596 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.429 9.072 -3.226 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.745 7.405 -2.744 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.266 8.691 -2.557 1.00 0.00 C ATOM 0 H PHE A 39 -6.328 6.698 -6.439 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.803 4.667 -4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.757 5.034 -5.237 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.320 6.401 -6.177 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.970 8.486 -4.589 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.010 5.515 -3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.830 10.065 -3.084 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.841 7.105 -2.234 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.769 9.386 -1.897 1.00 0.00 H new ATOM 551 N LEU A 40 -6.690 7.668 -3.550 1.00 0.00 N ATOM 552 CA LEU A 40 -7.098 8.468 -2.404 1.00 0.00 C ATOM 553 C LEU A 40 -8.136 7.673 -1.631 1.00 0.00 C ATOM 554 O LEU A 40 -7.990 7.415 -0.436 1.00 0.00 O ATOM 555 CB LEU A 40 -7.726 9.798 -2.851 1.00 0.00 C ATOM 556 CG LEU A 40 -6.636 10.753 -3.357 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.205 11.674 -4.437 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.107 11.605 -2.201 1.00 0.00 C ATOM 0 H LEU A 40 -6.931 8.068 -4.457 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.224 8.692 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.456 9.617 -3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.262 10.254 -2.018 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.823 10.160 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.424 12.348 -4.789 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.571 11.075 -5.271 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.027 12.257 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.334 12.279 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.924 12.188 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.686 10.956 -1.434 1.00 0.00 H new ATOM 570 N HIS A 41 -9.182 7.269 -2.350 1.00 0.00 N ATOM 571 CA HIS A 41 -10.253 6.481 -1.766 1.00 0.00 C ATOM 572 C HIS A 41 -9.693 5.198 -1.171 1.00 0.00 C ATOM 573 O HIS A 41 -10.218 4.679 -0.186 1.00 0.00 O ATOM 574 CB HIS A 41 -11.292 6.142 -2.835 1.00 0.00 C ATOM 575 CG HIS A 41 -12.186 5.038 -2.341 1.00 0.00 C ATOM 576 ND1 HIS A 41 -12.742 4.788 -1.110 1.00 0.00 N flip ATOM 577 CD2 HIS A 41 -12.613 4.010 -3.166 1.00 0.00 C flip ATOM 578 CE1 HIS A 41 -13.503 3.623 -1.169 1.00 0.00 C flip ATOM 579 NE2 HIS A 41 -13.392 3.196 -2.429 1.00 0.00 N flip ATOM 0 H HIS A 41 -9.306 7.478 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.727 7.063 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.885 7.025 -3.072 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -10.795 5.836 -3.755 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -12.366 3.885 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.063 3.164 -0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -13.843 2.355 -2.790 1.00 0.00 H new ATOM 587 N GLU A 42 -8.612 4.693 -1.764 1.00 0.00 N ATOM 588 CA GLU A 42 -7.992 3.477 -1.258 1.00 0.00 C ATOM 589 C GLU A 42 -7.478 3.727 0.150 1.00 0.00 C ATOM 590 O GLU A 42 -7.672 2.915 1.056 1.00 0.00 O ATOM 591 CB GLU A 42 -6.836 3.050 -2.166 1.00 0.00 C ATOM 592 CG GLU A 42 -6.146 1.822 -1.567 1.00 0.00 C ATOM 593 CD GLU A 42 -5.003 1.372 -2.469 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.282 0.733 -3.471 1.00 0.00 O ATOM 595 OE2 GLU A 42 -3.865 1.668 -2.144 1.00 0.00 O ATOM 0 H GLU A 42 -8.157 5.101 -2.581 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.733 2.677 -1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.209 2.821 -3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.122 3.866 -2.272 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.764 2.058 -0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.866 1.012 -1.448 1.00 0.00 H new ATOM 602 N ALA A 43 -6.834 4.871 0.329 1.00 0.00 N ATOM 603 CA ALA A 43 -6.306 5.240 1.636 1.00 0.00 C ATOM 604 C ALA A 43 -7.446 5.462 2.622 1.00 0.00 C ATOM 605 O ALA A 43 -7.374 5.039 3.776 1.00 0.00 O ATOM 606 CB ALA A 43 -5.482 6.520 1.525 1.00 0.00 C ATOM 0 H ALA A 43 -6.665 5.556 -0.408 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.672 4.428 1.994 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.092 6.788 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.653 6.360 0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.112 7.327 1.153 1.00 0.00 H new ATOM 612 N LEU A 44 -8.495 6.133 2.158 1.00 0.00 N ATOM 613 CA LEU A 44 -9.648 6.412 3.006 1.00 0.00 C ATOM 614 C LEU A 44 -10.304 5.109 3.445 1.00 0.00 C ATOM 615 O LEU A 44 -10.872 5.020 4.534 1.00 0.00 O ATOM 616 CB LEU A 44 -10.674 7.252 2.240 1.00 0.00 C ATOM 617 CG LEU A 44 -10.387 8.744 2.428 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.613 9.139 3.889 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.939 9.039 2.033 1.00 0.00 C ATOM 0 H LEU A 44 -8.571 6.492 1.206 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.306 6.962 3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.642 6.999 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.679 7.021 2.593 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.061 9.321 1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.407 10.202 4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.647 8.935 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.946 8.562 4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.735 10.101 2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.265 8.458 2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.784 8.769 0.988 1.00 0.00 H new ATOM 631 N LYS A 45 -10.230 4.108 2.578 1.00 0.00 N ATOM 632 CA LYS A 45 -10.828 2.812 2.863 1.00 0.00 C ATOM 633 C LYS A 45 -9.918 1.968 3.756 1.00 0.00 C ATOM 634 O LYS A 45 -10.393 1.129 4.521 1.00 0.00 O ATOM 635 CB LYS A 45 -11.107 2.084 1.541 1.00 0.00 C ATOM 636 CG LYS A 45 -10.073 0.974 1.305 1.00 0.00 C ATOM 637 CD LYS A 45 -10.080 0.561 -0.170 1.00 0.00 C ATOM 638 CE LYS A 45 -10.987 -0.657 -0.355 1.00 0.00 C ATOM 639 NZ LYS A 45 -10.301 -1.872 0.170 1.00 0.00 N ATOM 0 H LYS A 45 -9.763 4.169 1.673 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.764 2.966 3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.109 1.656 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.080 2.795 0.715 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.080 1.323 1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.300 0.113 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.432 1.387 -0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.067 0.327 -0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.930 -0.504 0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -11.226 -0.789 -1.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.713 -2.720 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.287 -1.823 -0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.424 -1.921 1.202 1.00 0.00 H new ATOM 653 N ALA A 46 -8.611 2.187 3.644 1.00 0.00 N ATOM 654 CA ALA A 46 -7.650 1.427 4.440 1.00 0.00 C ATOM 655 C ALA A 46 -7.590 1.938 5.878 1.00 0.00 C ATOM 656 O ALA A 46 -7.532 1.150 6.821 1.00 0.00 O ATOM 657 CB ALA A 46 -6.261 1.526 3.807 1.00 0.00 C ATOM 0 H ALA A 46 -8.195 2.876 3.017 1.00 0.00 H new ATOM 0 HA ALA A 46 -7.977 0.388 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.548 0.958 4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.292 1.120 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.952 2.571 3.770 1.00 0.00 H new ATOM 663 N SER A 47 -7.593 3.256 6.042 1.00 0.00 N ATOM 664 CA SER A 47 -7.525 3.851 7.375 1.00 0.00 C ATOM 665 C SER A 47 -8.843 3.668 8.124 1.00 0.00 C ATOM 666 O SER A 47 -9.079 4.313 9.147 1.00 0.00 O ATOM 667 CB SER A 47 -7.204 5.340 7.266 1.00 0.00 C ATOM 668 OG SER A 47 -7.627 5.816 5.997 1.00 0.00 O ATOM 0 H SER A 47 -7.641 3.929 5.277 1.00 0.00 H new ATOM 0 HA SER A 47 -6.736 3.345 7.931 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.706 5.892 8.061 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.134 5.504 7.391 1.00 0.00 H new ATOM 0 HG SER A 47 -6.999 5.514 5.308 1.00 0.00 H new ATOM 674 N ASN A 48 -9.697 2.790 7.613 1.00 0.00 N ATOM 675 CA ASN A 48 -10.986 2.537 8.248 1.00 0.00 C ATOM 676 C ASN A 48 -11.817 3.815 8.296 1.00 0.00 C ATOM 677 O ASN A 48 -12.680 3.973 9.160 1.00 0.00 O ATOM 678 CB ASN A 48 -10.777 2.012 9.670 1.00 0.00 C ATOM 679 CG ASN A 48 -10.077 0.659 9.630 1.00 0.00 C ATOM 680 OD1 ASN A 48 -9.310 0.360 8.619 1.00 0.00 O flip ATOM 681 ND2 ASN A 48 -10.235 -0.150 10.545 1.00 0.00 N flip ATOM 0 H ASN A 48 -9.524 2.245 6.768 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.518 1.789 7.660 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.181 2.722 10.244 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.738 1.919 10.177 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.835 0.085 11.335 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.766 -1.055 10.512 1.00 0.00 H new ATOM 688 N GLY A 49 -11.555 4.721 7.359 1.00 0.00 N ATOM 689 CA GLY A 49 -12.291 5.979 7.298 1.00 0.00 C ATOM 690 C GLY A 49 -11.476 7.138 7.866 1.00 0.00 C ATOM 691 O GLY A 49 -11.713 8.295 7.522 1.00 0.00 O ATOM 0 H GLY A 49 -10.844 4.609 6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.558 6.195 6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.223 5.883 7.854 1.00 0.00 H new ATOM 695 N ASP A 50 -10.510 6.831 8.728 1.00 0.00 N ATOM 696 CA ASP A 50 -9.677 7.878 9.312 1.00 0.00 C ATOM 697 C ASP A 50 -8.916 8.603 8.208 1.00 0.00 C ATOM 698 O ASP A 50 -8.261 7.971 7.380 1.00 0.00 O ATOM 699 CB ASP A 50 -8.690 7.281 10.315 1.00 0.00 C ATOM 700 CG ASP A 50 -9.260 7.365 11.727 1.00 0.00 C ATOM 701 OD1 ASP A 50 -9.493 8.471 12.186 1.00 0.00 O ATOM 702 OD2 ASP A 50 -9.453 6.322 12.330 1.00 0.00 O ATOM 0 H ASP A 50 -10.287 5.884 9.033 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.320 8.585 9.836 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.484 6.242 10.059 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.741 7.816 10.265 1.00 0.00 H new ATOM 707 N ILE A 51 -9.021 9.926 8.187 1.00 0.00 N ATOM 708 CA ILE A 51 -8.348 10.711 7.159 1.00 0.00 C ATOM 709 C ILE A 51 -6.855 10.852 7.462 1.00 0.00 C ATOM 710 O ILE A 51 -6.014 10.463 6.653 1.00 0.00 O ATOM 711 CB ILE A 51 -9.030 12.086 7.030 1.00 0.00 C ATOM 712 CG1 ILE A 51 -9.355 12.337 5.559 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.124 13.212 7.551 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.940 13.737 5.390 1.00 0.00 C ATOM 0 H ILE A 51 -9.558 10.472 8.860 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.431 10.191 6.205 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.940 12.081 7.630 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.453 12.234 4.955 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.065 11.591 5.201 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.635 14.169 7.445 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.894 13.037 8.602 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.198 13.230 6.976 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.170 13.911 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.852 13.824 5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.216 14.477 5.730 1.00 0.00 H new ATOM 726 N THR A 52 -6.531 11.399 8.625 1.00 0.00 N ATOM 727 CA THR A 52 -5.138 11.573 9.013 1.00 0.00 C ATOM 728 C THR A 52 -4.357 10.292 8.780 1.00 0.00 C ATOM 729 O THR A 52 -3.255 10.311 8.235 1.00 0.00 O ATOM 730 CB THR A 52 -5.044 11.929 10.488 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.484 13.265 10.689 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.592 11.785 10.934 1.00 0.00 C ATOM 0 H THR A 52 -7.209 11.728 9.313 1.00 0.00 H new ATOM 0 HA THR A 52 -4.719 12.376 8.407 1.00 0.00 H new ATOM 0 HB THR A 52 -5.677 11.262 11.073 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.423 13.490 11.641 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.509 12.037 11.991 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.264 10.757 10.780 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.964 12.458 10.350 1.00 0.00 H new ATOM 740 N GLN A 53 -4.929 9.177 9.200 1.00 0.00 N ATOM 741 CA GLN A 53 -4.265 7.903 9.019 1.00 0.00 C ATOM 742 C GLN A 53 -4.079 7.649 7.536 1.00 0.00 C ATOM 743 O GLN A 53 -2.961 7.464 7.069 1.00 0.00 O ATOM 744 CB GLN A 53 -5.088 6.780 9.640 1.00 0.00 C ATOM 745 CG GLN A 53 -5.089 6.930 11.160 1.00 0.00 C ATOM 746 CD GLN A 53 -5.903 5.805 11.791 1.00 0.00 C ATOM 747 OE1 GLN A 53 -6.994 6.043 12.307 1.00 0.00 O ATOM 748 NE2 GLN A 53 -5.435 4.587 11.778 1.00 0.00 N ATOM 0 H GLN A 53 -5.837 9.129 9.661 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.294 7.930 9.513 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.109 6.810 9.260 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.672 5.812 9.360 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.067 6.907 11.537 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.510 7.896 11.439 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.530 4.393 11.349 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.974 3.829 12.196 1.00 0.00 H new ATOM 757 N ALA A 54 -5.188 7.686 6.799 1.00 0.00 N ATOM 758 CA ALA A 54 -5.147 7.487 5.357 1.00 0.00 C ATOM 759 C ALA A 54 -3.956 8.229 4.805 1.00 0.00 C ATOM 760 O ALA A 54 -3.047 7.654 4.200 1.00 0.00 O ATOM 761 CB ALA A 54 -6.429 8.030 4.720 1.00 0.00 C ATOM 0 H ALA A 54 -6.121 7.851 7.177 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.065 6.424 5.132 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.392 7.878 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.291 7.504 5.131 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.518 9.095 4.933 1.00 0.00 H new ATOM 767 N VAL A 55 -3.972 9.512 5.063 1.00 0.00 N ATOM 768 CA VAL A 55 -2.902 10.383 4.651 1.00 0.00 C ATOM 769 C VAL A 55 -1.580 9.702 4.942 1.00 0.00 C ATOM 770 O VAL A 55 -0.748 9.517 4.058 1.00 0.00 O ATOM 771 CB VAL A 55 -3.015 11.693 5.430 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.699 12.457 5.366 1.00 0.00 C ATOM 773 CG2 VAL A 55 -4.146 12.535 4.837 1.00 0.00 C ATOM 0 H VAL A 55 -4.726 9.981 5.564 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.962 10.596 3.584 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.236 11.476 6.475 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.792 13.388 5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.905 11.850 5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.458 12.680 4.327 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.231 13.471 5.389 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.930 12.750 3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.085 11.985 4.908 1.00 0.00 H new ATOM 783 N SER A 56 -1.429 9.306 6.192 1.00 0.00 N ATOM 784 CA SER A 56 -0.230 8.613 6.645 1.00 0.00 C ATOM 785 C SER A 56 0.067 7.411 5.750 1.00 0.00 C ATOM 786 O SER A 56 1.209 7.187 5.354 1.00 0.00 O ATOM 787 CB SER A 56 -0.427 8.143 8.086 1.00 0.00 C ATOM 788 OG SER A 56 0.843 7.913 8.681 1.00 0.00 O ATOM 0 H SER A 56 -2.127 9.453 6.921 1.00 0.00 H new ATOM 0 HA SER A 56 0.613 9.302 6.594 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.977 8.893 8.654 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.022 7.230 8.105 1.00 0.00 H new ATOM 0 HG SER A 56 0.721 7.613 9.606 1.00 0.00 H new ATOM 794 N LEU A 57 -0.967 6.639 5.438 1.00 0.00 N ATOM 795 CA LEU A 57 -0.804 5.461 4.591 1.00 0.00 C ATOM 796 C LEU A 57 -0.204 5.838 3.250 1.00 0.00 C ATOM 797 O LEU A 57 0.534 5.064 2.640 1.00 0.00 O ATOM 798 CB LEU A 57 -2.161 4.799 4.338 1.00 0.00 C ATOM 799 CG LEU A 57 -2.951 4.711 5.637 1.00 0.00 C ATOM 800 CD1 LEU A 57 -4.249 3.945 5.394 1.00 0.00 C ATOM 801 CD2 LEU A 57 -2.116 3.994 6.698 1.00 0.00 C ATOM 0 H LEU A 57 -1.922 6.805 5.756 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.138 4.772 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.722 5.373 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.016 3.801 3.923 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.187 5.716 5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.814 3.882 6.324 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.843 4.465 4.643 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.018 2.940 5.041 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.683 3.932 7.627 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.874 2.989 6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.194 4.549 6.872 1.00 0.00 H new ATOM 813 N LEU A 58 -0.572 7.011 2.782 1.00 0.00 N ATOM 814 CA LEU A 58 -0.115 7.481 1.476 1.00 0.00 C ATOM 815 C LEU A 58 1.219 8.224 1.522 1.00 0.00 C ATOM 816 O LEU A 58 1.947 8.243 0.529 1.00 0.00 O ATOM 817 CB LEU A 58 -1.185 8.374 0.848 1.00 0.00 C ATOM 818 CG LEU A 58 -2.556 7.697 0.971 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.663 8.719 0.703 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.673 6.555 -0.047 1.00 0.00 C ATOM 0 H LEU A 58 -1.183 7.660 3.278 1.00 0.00 H new ATOM 0 HA LEU A 58 0.051 6.592 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.201 9.344 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.951 8.557 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.659 7.296 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.635 8.234 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.594 9.529 1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.549 9.123 -0.303 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.650 6.081 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.560 6.953 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.892 5.818 0.141 1.00 0.00 H new ATOM 832 N THR A 59 1.544 8.836 2.646 1.00 0.00 N ATOM 833 CA THR A 59 2.809 9.570 2.744 1.00 0.00 C ATOM 834 C THR A 59 3.827 8.808 3.588 1.00 0.00 C ATOM 835 O THR A 59 4.926 9.301 3.842 1.00 0.00 O ATOM 836 CB THR A 59 2.585 10.964 3.339 1.00 0.00 C ATOM 837 OG1 THR A 59 3.767 11.388 4.002 1.00 0.00 O ATOM 838 CG2 THR A 59 1.430 10.919 4.334 1.00 0.00 C ATOM 0 H THR A 59 0.971 8.846 3.490 1.00 0.00 H new ATOM 0 HA THR A 59 3.204 9.674 1.734 1.00 0.00 H new ATOM 0 HB THR A 59 2.343 11.665 2.540 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.548 10.983 3.570 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.274 11.912 4.755 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.523 10.594 3.824 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.667 10.219 5.135 1.00 0.00 H new ATOM 1457 N ASP A 101 26.318 -13.294 22.085 1.00 0.00 N ATOM 1458 CA ASP A 101 25.964 -14.626 22.563 1.00 0.00 C ATOM 1459 C ASP A 101 24.835 -15.230 21.735 1.00 0.00 C ATOM 1460 O ASP A 101 25.011 -16.273 21.105 1.00 0.00 O ATOM 1461 CB ASP A 101 25.529 -14.548 24.025 1.00 0.00 C ATOM 1462 CG ASP A 101 25.474 -15.950 24.626 1.00 0.00 C ATOM 1463 OD1 ASP A 101 24.507 -16.646 24.368 1.00 0.00 O ATOM 1464 OD2 ASP A 101 26.401 -16.305 25.335 1.00 0.00 O ATOM 0 HA ASP A 101 26.843 -15.264 22.466 1.00 0.00 H new ATOM 0 HB2 ASP A 101 26.227 -13.928 24.589 1.00 0.00 H new ATOM 0 HB3 ASP A 101 24.551 -14.073 24.098 1.00 0.00 H new ATOM 1469 N LEU A 102 23.677 -14.574 21.730 1.00 0.00 N ATOM 1470 CA LEU A 102 22.549 -15.082 20.960 1.00 0.00 C ATOM 1471 C LEU A 102 22.651 -14.651 19.515 1.00 0.00 C ATOM 1472 O LEU A 102 22.173 -15.339 18.639 1.00 0.00 O ATOM 1473 CB LEU A 102 21.202 -14.615 21.534 1.00 0.00 C ATOM 1474 CG LEU A 102 20.689 -13.364 20.796 1.00 0.00 C ATOM 1475 CD1 LEU A 102 19.402 -12.878 21.458 1.00 0.00 C ATOM 1476 CD2 LEU A 102 21.733 -12.250 20.861 1.00 0.00 C ATOM 0 H LEU A 102 23.498 -13.708 22.239 1.00 0.00 H new ATOM 0 HA LEU A 102 22.589 -16.169 21.023 1.00 0.00 H new ATOM 0 HB2 LEU A 102 20.469 -15.417 21.449 1.00 0.00 H new ATOM 0 HB3 LEU A 102 21.312 -14.395 22.596 1.00 0.00 H new ATOM 0 HG LEU A 102 20.500 -13.621 19.754 1.00 0.00 H new ATOM 0 HD11 LEU A 102 19.037 -11.993 20.937 1.00 0.00 H new ATOM 0 HD12 LEU A 102 18.648 -13.664 21.409 1.00 0.00 H new ATOM 0 HD13 LEU A 102 19.600 -12.630 22.501 1.00 0.00 H new ATOM 0 HD21 LEU A 102 21.360 -11.371 20.336 1.00 0.00 H new ATOM 0 HD22 LEU A 102 21.929 -11.995 21.903 1.00 0.00 H new ATOM 0 HD23 LEU A 102 22.656 -12.589 20.391 1.00 0.00 H new ATOM 1488 N GLN A 103 23.270 -13.516 19.258 1.00 0.00 N ATOM 1489 CA GLN A 103 23.381 -13.057 17.887 1.00 0.00 C ATOM 1490 C GLN A 103 24.223 -14.029 17.102 1.00 0.00 C ATOM 1491 O GLN A 103 23.924 -14.370 15.956 1.00 0.00 O ATOM 1492 CB GLN A 103 23.999 -11.662 17.858 1.00 0.00 C ATOM 1493 CG GLN A 103 23.116 -10.734 17.022 1.00 0.00 C ATOM 1494 CD GLN A 103 23.913 -9.515 16.569 1.00 0.00 C ATOM 1495 OE1 GLN A 103 23.955 -8.506 17.272 1.00 0.00 O ATOM 1496 NE2 GLN A 103 24.547 -9.546 15.428 1.00 0.00 N ATOM 0 H GLN A 103 23.694 -12.908 19.959 1.00 0.00 H new ATOM 0 HA GLN A 103 22.391 -13.004 17.435 1.00 0.00 H new ATOM 0 HB2 GLN A 103 24.096 -11.274 18.872 1.00 0.00 H new ATOM 0 HB3 GLN A 103 25.003 -11.705 17.436 1.00 0.00 H new ATOM 0 HG2 GLN A 103 22.732 -11.270 16.154 1.00 0.00 H new ATOM 0 HG3 GLN A 103 22.253 -10.416 17.607 1.00 0.00 H new ATOM 0 HE21 GLN A 103 24.511 -10.384 14.847 1.00 0.00 H new ATOM 0 HE22 GLN A 103 25.079 -8.733 15.118 1.00 0.00 H new ATOM 1505 N ALA A 104 25.268 -14.483 17.747 1.00 0.00 N ATOM 1506 CA ALA A 104 26.168 -15.422 17.140 1.00 0.00 C ATOM 1507 C ALA A 104 25.601 -16.834 17.198 1.00 0.00 C ATOM 1508 O ALA A 104 25.456 -17.490 16.172 1.00 0.00 O ATOM 1509 CB ALA A 104 27.511 -15.356 17.853 1.00 0.00 C ATOM 0 H ALA A 104 25.515 -14.213 18.699 1.00 0.00 H new ATOM 0 HA ALA A 104 26.300 -15.162 16.090 1.00 0.00 H new ATOM 0 HB1 ALA A 104 28.200 -16.067 17.397 1.00 0.00 H new ATOM 0 HB2 ALA A 104 27.919 -14.349 17.767 1.00 0.00 H new ATOM 0 HB3 ALA A 104 27.377 -15.605 18.906 1.00 0.00 H new ATOM 1515 N ALA A 105 25.270 -17.297 18.397 1.00 0.00 N ATOM 1516 CA ALA A 105 24.708 -18.632 18.543 1.00 0.00 C ATOM 1517 C ALA A 105 23.494 -18.781 17.630 1.00 0.00 C ATOM 1518 O ALA A 105 23.356 -19.771 16.909 1.00 0.00 O ATOM 1519 CB ALA A 105 24.296 -18.874 19.995 1.00 0.00 C ATOM 0 H ALA A 105 25.379 -16.778 19.268 1.00 0.00 H new ATOM 0 HA ALA A 105 25.463 -19.367 18.263 1.00 0.00 H new ATOM 0 HB1 ALA A 105 23.877 -19.876 20.092 1.00 0.00 H new ATOM 0 HB2 ALA A 105 25.169 -18.782 20.641 1.00 0.00 H new ATOM 0 HB3 ALA A 105 23.548 -18.138 20.288 1.00 0.00 H new ATOM 1525 N ILE A 106 22.624 -17.777 17.662 1.00 0.00 N ATOM 1526 CA ILE A 106 21.425 -17.783 16.834 1.00 0.00 C ATOM 1527 C ILE A 106 21.782 -17.787 15.362 1.00 0.00 C ATOM 1528 O ILE A 106 21.228 -18.553 14.592 1.00 0.00 O ATOM 1529 CB ILE A 106 20.583 -16.554 17.106 1.00 0.00 C ATOM 1530 CG1 ILE A 106 20.103 -16.555 18.563 1.00 0.00 C ATOM 1531 CG2 ILE A 106 19.377 -16.557 16.173 1.00 0.00 C ATOM 1532 CD1 ILE A 106 18.804 -17.355 18.677 1.00 0.00 C ATOM 0 H ILE A 106 22.727 -16.951 18.251 1.00 0.00 H new ATOM 0 HA ILE A 106 20.867 -18.686 17.083 1.00 0.00 H new ATOM 0 HB ILE A 106 21.184 -15.661 16.932 1.00 0.00 H new ATOM 0 HG12 ILE A 106 20.867 -16.990 19.207 1.00 0.00 H new ATOM 0 HG13 ILE A 106 19.943 -15.532 18.904 1.00 0.00 H new ATOM 0 HG21 ILE A 106 18.767 -15.674 16.364 1.00 0.00 H new ATOM 0 HG22 ILE A 106 19.718 -16.545 15.138 1.00 0.00 H new ATOM 0 HG23 ILE A 106 18.783 -17.454 16.349 1.00 0.00 H new ATOM 0 HD11 ILE A 106 18.466 -17.354 19.713 1.00 0.00 H new ATOM 0 HD12 ILE A 106 18.040 -16.901 18.045 1.00 0.00 H new ATOM 0 HD13 ILE A 106 18.979 -18.381 18.354 1.00 0.00 H new ATOM 1544 N ALA A 107 22.692 -16.905 14.971 1.00 0.00 N ATOM 1545 CA ALA A 107 23.087 -16.813 13.574 1.00 0.00 C ATOM 1546 C ALA A 107 23.707 -18.120 13.088 1.00 0.00 C ATOM 1547 O ALA A 107 23.427 -18.573 11.980 1.00 0.00 O ATOM 1548 CB ALA A 107 24.085 -15.677 13.404 1.00 0.00 C ATOM 0 H ALA A 107 23.165 -16.250 15.594 1.00 0.00 H new ATOM 0 HA ALA A 107 22.196 -16.618 12.977 1.00 0.00 H new ATOM 0 HB1 ALA A 107 24.382 -15.607 12.358 1.00 0.00 H new ATOM 0 HB2 ALA A 107 23.625 -14.739 13.714 1.00 0.00 H new ATOM 0 HB3 ALA A 107 24.964 -15.870 14.018 1.00 0.00 H new ATOM 1554 N LEU A 108 24.552 -18.718 13.917 1.00 0.00 N ATOM 1555 CA LEU A 108 25.205 -19.969 13.550 1.00 0.00 C ATOM 1556 C LEU A 108 24.174 -21.080 13.375 1.00 0.00 C ATOM 1557 O LEU A 108 24.271 -21.891 12.455 1.00 0.00 O ATOM 1558 CB LEU A 108 26.212 -20.371 14.629 1.00 0.00 C ATOM 1559 CG LEU A 108 27.257 -21.313 14.027 1.00 0.00 C ATOM 1560 CD1 LEU A 108 28.566 -20.554 13.811 1.00 0.00 C ATOM 1561 CD2 LEU A 108 27.500 -22.482 14.985 1.00 0.00 C ATOM 0 H LEU A 108 24.800 -18.362 14.840 1.00 0.00 H new ATOM 0 HA LEU A 108 25.727 -19.820 12.605 1.00 0.00 H new ATOM 0 HB2 LEU A 108 26.698 -19.484 15.036 1.00 0.00 H new ATOM 0 HB3 LEU A 108 25.698 -20.861 15.456 1.00 0.00 H new ATOM 0 HG LEU A 108 26.895 -21.692 13.071 1.00 0.00 H new ATOM 0 HD11 LEU A 108 29.310 -21.226 13.382 1.00 0.00 H new ATOM 0 HD12 LEU A 108 28.395 -19.720 13.130 1.00 0.00 H new ATOM 0 HD13 LEU A 108 28.928 -20.174 14.766 1.00 0.00 H new ATOM 0 HD21 LEU A 108 28.244 -23.154 14.558 1.00 0.00 H new ATOM 0 HD22 LEU A 108 27.861 -22.101 15.940 1.00 0.00 H new ATOM 0 HD23 LEU A 108 26.568 -23.025 15.140 1.00 0.00 H new ATOM 1573 N SER A 109 23.192 -21.111 14.269 1.00 0.00 N ATOM 1574 CA SER A 109 22.149 -22.129 14.212 1.00 0.00 C ATOM 1575 C SER A 109 21.038 -21.722 13.254 1.00 0.00 C ATOM 1576 O SER A 109 20.243 -22.552 12.815 1.00 0.00 O ATOM 1577 CB SER A 109 21.565 -22.335 15.606 1.00 0.00 C ATOM 1578 OG SER A 109 21.622 -23.715 15.943 1.00 0.00 O ATOM 0 H SER A 109 23.096 -20.447 15.038 1.00 0.00 H new ATOM 0 HA SER A 109 22.593 -23.056 13.850 1.00 0.00 H new ATOM 0 HB2 SER A 109 22.122 -21.748 16.336 1.00 0.00 H new ATOM 0 HB3 SER A 109 20.533 -21.985 15.635 1.00 0.00 H new ATOM 0 HG SER A 109 21.249 -23.849 16.839 1.00 0.00 H new ATOM 1584 N LEU A 110 20.985 -20.439 12.947 1.00 0.00 N ATOM 1585 CA LEU A 110 19.963 -19.914 12.051 1.00 0.00 C ATOM 1586 C LEU A 110 20.505 -19.877 10.625 1.00 0.00 C ATOM 1587 O LEU A 110 19.761 -19.690 9.663 1.00 0.00 O ATOM 1588 CB LEU A 110 19.543 -18.506 12.526 1.00 0.00 C ATOM 1589 CG LEU A 110 18.409 -17.938 11.655 1.00 0.00 C ATOM 1590 CD1 LEU A 110 18.980 -17.376 10.351 1.00 0.00 C ATOM 1591 CD2 LEU A 110 17.380 -19.029 11.342 1.00 0.00 C ATOM 0 H LEU A 110 21.636 -19.739 13.303 1.00 0.00 H new ATOM 0 HA LEU A 110 19.084 -20.559 12.064 1.00 0.00 H new ATOM 0 HB2 LEU A 110 19.218 -18.552 13.565 1.00 0.00 H new ATOM 0 HB3 LEU A 110 20.402 -17.836 12.490 1.00 0.00 H new ATOM 0 HG LEU A 110 17.917 -17.136 12.205 1.00 0.00 H new ATOM 0 HD11 LEU A 110 18.170 -16.976 9.741 1.00 0.00 H new ATOM 0 HD12 LEU A 110 19.690 -16.581 10.578 1.00 0.00 H new ATOM 0 HD13 LEU A 110 19.488 -18.170 9.804 1.00 0.00 H new ATOM 0 HD21 LEU A 110 16.584 -18.612 10.725 1.00 0.00 H new ATOM 0 HD22 LEU A 110 17.866 -19.844 10.805 1.00 0.00 H new ATOM 0 HD23 LEU A 110 16.957 -19.408 12.272 1.00 0.00 H new