USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 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= -0.255 K(o=-0.25,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot -74:sc= -2.36! USER MOD Single : A 35 GLN : amide:sc= -1.1! C(o=-1.1!,f=-9.4!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -1.99 X(o=-2,f=-1.6) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 164:sc= 0.704 USER MOD Single : A 48 ASN : amide:sc= -6.8! C(o=-6.8!,f=-7.6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.258 K(o=-0.26,f=-4.8!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 2:sc= 0.383! USER MOD Single : A 103 GLN :FLIP amide:sc= -0.056 F(o=-1.3,f=-0.056) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.428 17.276 2.119 1.00 0.00 N ATOM 344 CA GLN A 27 -8.335 17.149 3.077 1.00 0.00 C ATOM 345 C GLN A 27 -7.211 16.297 2.495 1.00 0.00 C ATOM 346 O GLN A 27 -6.084 16.766 2.328 1.00 0.00 O ATOM 347 CB GLN A 27 -8.847 16.511 4.369 1.00 0.00 C ATOM 348 CG GLN A 27 -9.603 17.557 5.189 1.00 0.00 C ATOM 349 CD GLN A 27 -8.638 18.312 6.094 1.00 0.00 C ATOM 350 OE1 GLN A 27 -7.589 17.784 6.463 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.934 19.524 6.480 1.00 0.00 N ATOM 0 HA GLN A 27 -7.946 18.144 3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.502 15.671 4.138 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.012 16.114 4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.110 18.255 4.523 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.373 17.072 5.789 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.804 19.959 6.173 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.295 20.036 7.089 1.00 0.00 H new ATOM 360 N LEU A 28 -7.530 15.045 2.185 1.00 0.00 N ATOM 361 CA LEU A 28 -6.547 14.132 1.618 1.00 0.00 C ATOM 362 C LEU A 28 -5.751 14.814 0.505 1.00 0.00 C ATOM 363 O LEU A 28 -4.524 14.855 0.540 1.00 0.00 O ATOM 364 CB LEU A 28 -7.276 12.915 1.048 1.00 0.00 C ATOM 365 CG LEU A 28 -6.612 11.619 1.515 1.00 0.00 C ATOM 366 CD1 LEU A 28 -7.624 10.481 1.401 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.402 11.316 0.629 1.00 0.00 C ATOM 0 H LEU A 28 -8.458 14.641 2.316 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.853 13.827 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.319 12.929 1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.272 12.960 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.282 11.722 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.163 9.550 1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.489 10.700 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.943 10.380 0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.929 10.392 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.727 11.204 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.686 12.135 0.698 1.00 0.00 H new ATOM 379 N ARG A 29 -6.464 15.335 -0.491 1.00 0.00 N ATOM 380 CA ARG A 29 -5.819 16.000 -1.622 1.00 0.00 C ATOM 381 C ARG A 29 -5.138 17.298 -1.197 1.00 0.00 C ATOM 382 O ARG A 29 -4.253 17.795 -1.889 1.00 0.00 O ATOM 383 CB ARG A 29 -6.853 16.306 -2.707 1.00 0.00 C ATOM 384 CG ARG A 29 -6.163 16.994 -3.889 1.00 0.00 C ATOM 385 CD ARG A 29 -7.051 16.886 -5.130 1.00 0.00 C ATOM 386 NE ARG A 29 -6.426 17.567 -6.261 1.00 0.00 N ATOM 387 CZ ARG A 29 -6.288 18.888 -6.278 1.00 0.00 C ATOM 388 NH1 ARG A 29 -6.703 19.601 -5.267 1.00 0.00 N ATOM 389 NH2 ARG A 29 -5.737 19.473 -7.306 1.00 0.00 N ATOM 0 H ARG A 29 -7.483 15.310 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.058 15.324 -2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.333 15.385 -3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.638 16.948 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.974 18.041 -3.654 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.195 16.530 -4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.219 15.837 -5.376 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.027 17.326 -4.926 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.089 17.018 -7.052 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.134 19.144 -4.463 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.597 20.615 -5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.412 18.916 -8.096 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.631 20.487 -7.319 1.00 0.00 H new ATOM 403 N GLU A 30 -5.556 17.852 -0.068 1.00 0.00 N ATOM 404 CA GLU A 30 -4.966 19.099 0.410 1.00 0.00 C ATOM 405 C GLU A 30 -3.647 18.826 1.118 1.00 0.00 C ATOM 406 O GLU A 30 -2.786 19.701 1.213 1.00 0.00 O ATOM 407 CB GLU A 30 -5.924 19.809 1.367 1.00 0.00 C ATOM 408 CG GLU A 30 -5.327 21.156 1.780 1.00 0.00 C ATOM 409 CD GLU A 30 -6.217 22.293 1.290 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.335 22.392 1.770 1.00 0.00 O ATOM 411 OE2 GLU A 30 -5.770 23.047 0.443 1.00 0.00 O ATOM 0 H GLU A 30 -6.289 17.467 0.528 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.781 19.741 -0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.890 19.960 0.886 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.099 19.191 2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.228 21.202 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.325 21.262 1.364 1.00 0.00 H new ATOM 418 N ILE A 31 -3.503 17.607 1.618 1.00 0.00 N ATOM 419 CA ILE A 31 -2.291 17.220 2.323 1.00 0.00 C ATOM 420 C ILE A 31 -1.323 16.514 1.395 1.00 0.00 C ATOM 421 O ILE A 31 -0.156 16.888 1.275 1.00 0.00 O ATOM 422 CB ILE A 31 -2.647 16.278 3.466 1.00 0.00 C ATOM 423 CG1 ILE A 31 -3.682 16.950 4.367 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.385 15.956 4.266 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.365 15.898 5.245 1.00 0.00 C ATOM 0 H ILE A 31 -4.207 16.872 1.549 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.818 18.124 2.706 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.064 15.352 3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.200 17.702 4.992 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.424 17.468 3.760 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.636 15.282 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.653 15.479 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.965 16.877 4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.102 16.382 5.886 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.861 15.162 4.612 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.618 15.400 5.863 1.00 0.00 H new ATOM 437 N THR A 32 -1.829 15.475 0.771 1.00 0.00 N ATOM 438 CA THR A 32 -1.038 14.659 -0.135 1.00 0.00 C ATOM 439 C THR A 32 -0.884 15.318 -1.502 1.00 0.00 C ATOM 440 O THR A 32 0.173 15.229 -2.126 1.00 0.00 O ATOM 441 CB THR A 32 -1.733 13.317 -0.309 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.790 13.464 -1.245 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.306 12.862 1.031 1.00 0.00 C ATOM 0 H THR A 32 -2.796 15.169 0.873 1.00 0.00 H new ATOM 0 HA THR A 32 -0.043 14.536 0.293 1.00 0.00 H new ATOM 0 HB THR A 32 -1.019 12.576 -0.667 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.536 13.940 -0.824 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.804 11.900 0.906 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.499 12.761 1.756 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.025 13.599 1.388 1.00 0.00 H new ATOM 451 N GLY A 33 -1.942 15.969 -1.971 1.00 0.00 N ATOM 452 CA GLY A 33 -1.894 16.623 -3.276 1.00 0.00 C ATOM 453 C GLY A 33 -2.069 15.605 -4.396 1.00 0.00 C ATOM 454 O GLY A 33 -1.445 15.715 -5.452 1.00 0.00 O ATOM 0 H GLY A 33 -2.830 16.059 -1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.677 17.378 -3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.942 17.141 -3.394 1.00 0.00 H new ATOM 458 N ILE A 34 -2.906 14.606 -4.149 1.00 0.00 N ATOM 459 CA ILE A 34 -3.146 13.557 -5.133 1.00 0.00 C ATOM 460 C ILE A 34 -4.434 13.821 -5.910 1.00 0.00 C ATOM 461 O ILE A 34 -5.406 14.340 -5.361 1.00 0.00 O ATOM 462 CB ILE A 34 -3.235 12.205 -4.423 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.069 12.084 -3.419 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.199 11.082 -5.462 1.00 0.00 C ATOM 465 CD1 ILE A 34 -0.995 11.101 -3.890 1.00 0.00 C ATOM 0 H ILE A 34 -3.429 14.499 -3.280 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.318 13.548 -5.841 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.172 12.125 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.619 13.065 -3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.457 11.760 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.262 10.118 -4.958 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.042 11.191 -6.145 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.267 11.137 -6.025 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.197 11.052 -3.149 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.436 10.112 -4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.586 11.438 -4.842 1.00 0.00 H new ATOM 477 N GLN A 35 -4.429 13.464 -7.192 1.00 0.00 N ATOM 478 CA GLN A 35 -5.599 13.671 -8.041 1.00 0.00 C ATOM 479 C GLN A 35 -6.205 12.338 -8.466 1.00 0.00 C ATOM 480 O GLN A 35 -6.906 12.257 -9.476 1.00 0.00 O ATOM 481 CB GLN A 35 -5.201 14.467 -9.285 1.00 0.00 C ATOM 482 CG GLN A 35 -4.081 15.444 -8.926 1.00 0.00 C ATOM 483 CD GLN A 35 -2.726 14.764 -9.091 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.549 13.619 -8.675 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.753 15.405 -9.678 1.00 0.00 N ATOM 0 H GLN A 35 -3.634 13.033 -7.663 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.343 14.226 -7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.870 13.790 -10.073 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.062 15.011 -9.673 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.136 16.325 -9.566 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.202 15.788 -7.899 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.902 16.354 -10.022 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.844 14.957 -9.793 1.00 0.00 H new ATOM 494 N ASP A 36 -5.933 11.296 -7.692 1.00 0.00 N ATOM 495 CA ASP A 36 -6.456 9.971 -7.995 1.00 0.00 C ATOM 496 C ASP A 36 -7.488 9.557 -6.952 1.00 0.00 C ATOM 497 O ASP A 36 -7.229 8.683 -6.123 1.00 0.00 O ATOM 498 CB ASP A 36 -5.311 8.956 -8.015 1.00 0.00 C ATOM 499 CG ASP A 36 -4.705 8.878 -9.413 1.00 0.00 C ATOM 500 OD1 ASP A 36 -5.237 8.144 -10.229 1.00 0.00 O ATOM 501 OD2 ASP A 36 -3.718 9.557 -9.647 1.00 0.00 O ATOM 0 H ASP A 36 -5.355 11.342 -6.853 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.935 9.999 -8.974 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.546 9.245 -7.294 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.679 7.975 -7.714 1.00 0.00 H new ATOM 506 N PRO A 37 -8.644 10.165 -6.974 1.00 0.00 N ATOM 507 CA PRO A 37 -9.731 9.859 -6.010 1.00 0.00 C ATOM 508 C PRO A 37 -9.767 8.388 -5.646 1.00 0.00 C ATOM 509 O PRO A 37 -10.285 8.000 -4.601 1.00 0.00 O ATOM 510 CB PRO A 37 -10.977 10.258 -6.779 1.00 0.00 C ATOM 511 CG PRO A 37 -10.552 11.393 -7.655 1.00 0.00 C ATOM 512 CD PRO A 37 -9.052 11.214 -7.923 1.00 0.00 C ATOM 0 HA PRO A 37 -9.614 10.379 -5.059 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.358 9.425 -7.371 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.777 10.561 -6.103 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.114 11.391 -8.589 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.746 12.349 -7.169 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.864 10.915 -8.954 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.503 12.140 -7.754 1.00 0.00 H new ATOM 520 N SER A 38 -9.211 7.584 -6.526 1.00 0.00 N ATOM 521 CA SER A 38 -9.163 6.143 -6.320 1.00 0.00 C ATOM 522 C SER A 38 -8.125 5.779 -5.259 1.00 0.00 C ATOM 523 O SER A 38 -8.418 5.030 -4.323 1.00 0.00 O ATOM 524 CB SER A 38 -8.819 5.442 -7.634 1.00 0.00 C ATOM 525 OG SER A 38 -9.577 4.244 -7.741 1.00 0.00 O ATOM 0 H SER A 38 -8.783 7.900 -7.396 1.00 0.00 H new ATOM 0 HA SER A 38 -10.143 5.814 -5.975 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.035 6.099 -8.477 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.753 5.216 -7.671 1.00 0.00 H new ATOM 0 HG SER A 38 -9.359 3.793 -8.584 1.00 0.00 H new ATOM 531 N PHE A 39 -6.912 6.311 -5.398 1.00 0.00 N ATOM 532 CA PHE A 39 -5.862 6.021 -4.439 1.00 0.00 C ATOM 533 C PHE A 39 -6.145 6.783 -3.139 1.00 0.00 C ATOM 534 O PHE A 39 -5.825 6.319 -2.038 1.00 0.00 O ATOM 535 CB PHE A 39 -4.505 6.375 -5.084 1.00 0.00 C ATOM 536 CG PHE A 39 -3.623 7.166 -4.164 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.056 8.392 -3.677 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.352 6.687 -3.828 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.239 9.139 -2.848 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.523 7.447 -3.002 1.00 0.00 C ATOM 541 CZ PHE A 39 -1.977 8.673 -2.506 1.00 0.00 C ATOM 0 H PHE A 39 -6.640 6.936 -6.156 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.829 4.964 -4.176 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.993 5.457 -5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.678 6.945 -5.997 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.034 8.763 -3.946 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.014 5.733 -4.206 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.584 10.088 -2.465 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.536 7.090 -2.747 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.344 9.259 -1.855 1.00 0.00 H new ATOM 551 N LEU A 40 -6.802 7.935 -3.281 1.00 0.00 N ATOM 552 CA LEU A 40 -7.183 8.748 -2.135 1.00 0.00 C ATOM 553 C LEU A 40 -8.284 8.030 -1.366 1.00 0.00 C ATOM 554 O LEU A 40 -8.203 7.852 -0.148 1.00 0.00 O ATOM 555 CB LEU A 40 -7.700 10.119 -2.598 1.00 0.00 C ATOM 556 CG LEU A 40 -6.529 10.975 -3.115 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.569 11.086 -4.645 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.590 12.385 -2.516 1.00 0.00 C ATOM 0 H LEU A 40 -7.080 8.323 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.312 8.898 -1.498 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.443 9.990 -3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.196 10.628 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.603 10.486 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.733 11.695 -4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.497 10.091 -5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.506 11.551 -4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.755 12.976 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.529 12.861 -2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.530 12.322 -1.430 1.00 0.00 H new ATOM 570 N HIS A 41 -9.308 7.602 -2.101 1.00 0.00 N ATOM 571 CA HIS A 41 -10.419 6.883 -1.501 1.00 0.00 C ATOM 572 C HIS A 41 -9.936 5.532 -0.999 1.00 0.00 C ATOM 573 O HIS A 41 -10.515 4.956 -0.078 1.00 0.00 O ATOM 574 CB HIS A 41 -11.543 6.689 -2.520 1.00 0.00 C ATOM 575 CG HIS A 41 -12.242 8.002 -2.748 1.00 0.00 C ATOM 576 ND1 HIS A 41 -13.543 8.075 -3.221 1.00 0.00 N ATOM 577 CD2 HIS A 41 -11.836 9.301 -2.567 1.00 0.00 C ATOM 578 CE1 HIS A 41 -13.871 9.377 -3.306 1.00 0.00 C ATOM 579 NE2 HIS A 41 -12.867 10.168 -2.918 1.00 0.00 N ATOM 0 H HIS A 41 -9.388 7.742 -3.108 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.807 7.465 -0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.137 6.313 -3.459 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -12.252 5.945 -2.158 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -10.864 9.604 -2.207 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.830 9.739 -3.647 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -12.858 11.187 -2.886 1.00 0.00 H new ATOM 587 N GLU A 42 -8.847 5.045 -1.589 1.00 0.00 N ATOM 588 CA GLU A 42 -8.278 3.782 -1.159 1.00 0.00 C ATOM 589 C GLU A 42 -7.713 3.982 0.235 1.00 0.00 C ATOM 590 O GLU A 42 -7.840 3.128 1.115 1.00 0.00 O ATOM 591 CB GLU A 42 -7.170 3.342 -2.116 1.00 0.00 C ATOM 592 CG GLU A 42 -6.496 2.084 -1.567 1.00 0.00 C ATOM 593 CD GLU A 42 -5.482 1.553 -2.574 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.896 0.875 -3.500 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.307 1.832 -2.405 1.00 0.00 O ATOM 0 H GLU A 42 -8.351 5.502 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.043 3.006 -1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.585 3.144 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.436 4.140 -2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.999 2.310 -0.623 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.246 1.322 -1.358 1.00 0.00 H new ATOM 602 N ALA A 43 -7.114 5.151 0.422 1.00 0.00 N ATOM 603 CA ALA A 43 -6.547 5.518 1.705 1.00 0.00 C ATOM 604 C ALA A 43 -7.646 5.615 2.749 1.00 0.00 C ATOM 605 O ALA A 43 -7.547 5.040 3.834 1.00 0.00 O ATOM 606 CB ALA A 43 -5.871 6.873 1.570 1.00 0.00 C ATOM 0 H ALA A 43 -7.010 5.860 -0.303 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.825 4.762 2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.440 7.162 2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.082 6.813 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.606 7.617 1.264 1.00 0.00 H new ATOM 612 N LEU A 44 -8.695 6.352 2.405 1.00 0.00 N ATOM 613 CA LEU A 44 -9.822 6.532 3.306 1.00 0.00 C ATOM 614 C LEU A 44 -10.528 5.201 3.527 1.00 0.00 C ATOM 615 O LEU A 44 -11.191 4.995 4.544 1.00 0.00 O ATOM 616 CB LEU A 44 -10.797 7.545 2.710 1.00 0.00 C ATOM 617 CG LEU A 44 -10.069 8.869 2.472 1.00 0.00 C ATOM 618 CD1 LEU A 44 -11.037 9.892 1.886 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.517 9.389 3.800 1.00 0.00 C ATOM 0 H LEU A 44 -8.787 6.833 1.510 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.459 6.903 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.204 7.167 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.640 7.696 3.385 1.00 0.00 H new ATOM 0 HG LEU A 44 -9.249 8.710 1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.514 10.833 1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.429 9.521 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.861 10.054 2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.997 10.333 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -10.338 9.545 4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.821 8.660 4.215 1.00 0.00 H new ATOM 631 N LYS A 45 -10.373 4.303 2.564 1.00 0.00 N ATOM 632 CA LYS A 45 -10.988 2.988 2.646 1.00 0.00 C ATOM 633 C LYS A 45 -10.175 2.083 3.569 1.00 0.00 C ATOM 634 O LYS A 45 -10.728 1.210 4.237 1.00 0.00 O ATOM 635 CB LYS A 45 -11.082 2.384 1.239 1.00 0.00 C ATOM 636 CG LYS A 45 -10.983 0.853 1.295 1.00 0.00 C ATOM 637 CD LYS A 45 -9.518 0.416 1.169 1.00 0.00 C ATOM 638 CE LYS A 45 -9.464 -1.035 0.687 1.00 0.00 C ATOM 639 NZ LYS A 45 -9.494 -1.064 -0.803 1.00 0.00 N ATOM 0 H LYS A 45 -9.827 4.462 1.718 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.992 3.080 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.025 2.675 0.776 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.283 2.782 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.400 0.488 2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.573 0.413 0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.992 1.064 0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.014 0.511 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.558 -1.518 1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.308 -1.595 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.457 -2.050 -1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -10.371 -0.619 -1.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.675 -0.544 -1.177 1.00 0.00 H new ATOM 653 N ALA A 46 -8.862 2.303 3.612 1.00 0.00 N ATOM 654 CA ALA A 46 -7.999 1.503 4.471 1.00 0.00 C ATOM 655 C ALA A 46 -8.020 2.053 5.891 1.00 0.00 C ATOM 656 O ALA A 46 -7.956 1.299 6.863 1.00 0.00 O ATOM 657 CB ALA A 46 -6.568 1.515 3.932 1.00 0.00 C ATOM 0 H ALA A 46 -8.380 3.019 3.069 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.367 0.477 4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.930 0.915 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.555 1.099 2.924 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.197 2.540 3.906 1.00 0.00 H new ATOM 663 N SER A 47 -8.109 3.376 6.001 1.00 0.00 N ATOM 664 CA SER A 47 -8.140 4.028 7.304 1.00 0.00 C ATOM 665 C SER A 47 -9.560 4.046 7.865 1.00 0.00 C ATOM 666 O SER A 47 -9.846 4.741 8.839 1.00 0.00 O ATOM 667 CB SER A 47 -7.622 5.458 7.179 1.00 0.00 C ATOM 668 OG SER A 47 -8.415 6.163 6.235 1.00 0.00 O ATOM 0 H SER A 47 -8.161 4.014 5.207 1.00 0.00 H new ATOM 0 HA SER A 47 -7.502 3.466 7.986 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.660 5.957 8.148 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.579 5.453 6.863 1.00 0.00 H new ATOM 0 HG SER A 47 -8.264 7.126 6.335 1.00 0.00 H new ATOM 674 N ASN A 48 -10.442 3.273 7.243 1.00 0.00 N ATOM 675 CA ASN A 48 -11.832 3.195 7.684 1.00 0.00 C ATOM 676 C ASN A 48 -12.429 4.581 7.925 1.00 0.00 C ATOM 677 O ASN A 48 -13.215 4.769 8.853 1.00 0.00 O ATOM 678 CB ASN A 48 -11.929 2.369 8.967 1.00 0.00 C ATOM 679 CG ASN A 48 -11.068 2.992 10.060 1.00 0.00 C ATOM 680 OD1 ASN A 48 -11.277 4.146 10.436 1.00 0.00 O ATOM 681 ND2 ASN A 48 -10.106 2.292 10.596 1.00 0.00 N ATOM 0 H ASN A 48 -10.222 2.692 6.434 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.402 2.714 6.889 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -12.967 2.316 9.297 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.603 1.347 8.776 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.525 2.700 11.328 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.935 1.336 10.283 1.00 0.00 H new ATOM 688 N GLY A 49 -12.072 5.541 7.079 1.00 0.00 N ATOM 689 CA GLY A 49 -12.608 6.894 7.209 1.00 0.00 C ATOM 690 C GLY A 49 -11.606 7.854 7.847 1.00 0.00 C ATOM 691 O GLY A 49 -11.688 9.066 7.642 1.00 0.00 O ATOM 0 H GLY A 49 -11.422 5.412 6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.890 7.267 6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.516 6.867 7.811 1.00 0.00 H new ATOM 695 N ASP A 50 -10.660 7.324 8.618 1.00 0.00 N ATOM 696 CA ASP A 50 -9.665 8.178 9.262 1.00 0.00 C ATOM 697 C ASP A 50 -8.775 8.827 8.208 1.00 0.00 C ATOM 698 O ASP A 50 -7.906 8.175 7.628 1.00 0.00 O ATOM 699 CB ASP A 50 -8.811 7.367 10.239 1.00 0.00 C ATOM 700 CG ASP A 50 -9.364 7.506 11.653 1.00 0.00 C ATOM 701 OD1 ASP A 50 -9.574 8.629 12.079 1.00 0.00 O ATOM 702 OD2 ASP A 50 -9.567 6.485 12.291 1.00 0.00 O ATOM 0 H ASP A 50 -10.561 6.327 8.810 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.186 8.956 9.820 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.803 6.318 9.944 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.778 7.714 10.208 1.00 0.00 H new ATOM 707 N ILE A 51 -9.008 10.113 7.954 1.00 0.00 N ATOM 708 CA ILE A 51 -8.233 10.838 6.953 1.00 0.00 C ATOM 709 C ILE A 51 -6.749 10.854 7.319 1.00 0.00 C ATOM 710 O ILE A 51 -5.905 10.432 6.531 1.00 0.00 O ATOM 711 CB ILE A 51 -8.775 12.272 6.809 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.517 12.793 5.387 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.093 13.206 7.813 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.854 13.086 4.703 1.00 0.00 C ATOM 0 H ILE A 51 -9.722 10.670 8.424 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.334 10.326 5.996 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.847 12.252 7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.909 13.697 5.424 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -7.957 12.055 4.813 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.488 14.215 7.697 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.287 12.855 8.826 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.018 13.214 7.631 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.673 13.456 3.694 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.446 12.172 4.654 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -10.397 13.839 5.274 1.00 0.00 H new ATOM 726 N THR A 52 -6.434 11.337 8.515 1.00 0.00 N ATOM 727 CA THR A 52 -5.048 11.392 8.957 1.00 0.00 C ATOM 728 C THR A 52 -4.312 10.124 8.548 1.00 0.00 C ATOM 729 O THR A 52 -3.306 10.181 7.844 1.00 0.00 O ATOM 730 CB THR A 52 -4.986 11.549 10.475 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.453 12.841 10.836 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.540 11.376 10.939 1.00 0.00 C ATOM 0 H THR A 52 -7.112 11.692 9.189 1.00 0.00 H new ATOM 0 HA THR A 52 -4.570 12.251 8.486 1.00 0.00 H new ATOM 0 HB THR A 52 -5.613 10.794 10.949 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.415 12.942 11.810 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.490 11.487 12.022 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.184 10.384 10.659 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.913 12.133 10.467 1.00 0.00 H new ATOM 740 N GLN A 53 -4.816 8.977 8.985 1.00 0.00 N ATOM 741 CA GLN A 53 -4.180 7.716 8.637 1.00 0.00 C ATOM 742 C GLN A 53 -3.968 7.647 7.134 1.00 0.00 C ATOM 743 O GLN A 53 -2.852 7.454 6.675 1.00 0.00 O ATOM 744 CB GLN A 53 -5.032 6.535 9.093 1.00 0.00 C ATOM 745 CG GLN A 53 -4.473 5.976 10.404 1.00 0.00 C ATOM 746 CD GLN A 53 -5.523 5.107 11.092 1.00 0.00 C ATOM 747 OE1 GLN A 53 -6.707 5.442 11.088 1.00 0.00 O ATOM 748 NE2 GLN A 53 -5.156 4.004 11.686 1.00 0.00 N ATOM 0 H GLN A 53 -5.647 8.894 9.570 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.217 7.662 9.145 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.066 6.851 9.232 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.036 5.759 8.327 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.577 5.389 10.205 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.179 6.794 11.061 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.174 3.728 11.688 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.851 3.418 12.148 1.00 0.00 H new ATOM 757 N ALA A 54 -5.040 7.823 6.368 1.00 0.00 N ATOM 758 CA ALA A 54 -4.932 7.790 4.917 1.00 0.00 C ATOM 759 C ALA A 54 -3.690 8.535 4.481 1.00 0.00 C ATOM 760 O ALA A 54 -2.927 8.071 3.637 1.00 0.00 O ATOM 761 CB ALA A 54 -6.162 8.442 4.301 1.00 0.00 C ATOM 0 H ALA A 54 -5.982 7.988 6.724 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.865 6.755 4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.081 8.417 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.055 7.899 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.232 9.477 4.636 1.00 0.00 H new ATOM 767 N VAL A 55 -3.491 9.684 5.078 1.00 0.00 N ATOM 768 CA VAL A 55 -2.335 10.497 4.767 1.00 0.00 C ATOM 769 C VAL A 55 -1.065 9.715 5.055 1.00 0.00 C ATOM 770 O VAL A 55 -0.253 9.475 4.168 1.00 0.00 O ATOM 771 CB VAL A 55 -2.364 11.779 5.600 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.309 12.750 5.082 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.749 12.426 5.496 1.00 0.00 C ATOM 0 H VAL A 55 -4.113 10.080 5.783 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.355 10.762 3.710 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.153 11.537 6.642 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.331 13.663 5.677 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.323 12.291 5.158 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.517 12.991 4.040 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.769 13.340 6.090 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.961 12.666 4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.503 11.733 5.870 1.00 0.00 H new ATOM 783 N SER A 56 -0.922 9.316 6.303 1.00 0.00 N ATOM 784 CA SER A 56 0.244 8.551 6.741 1.00 0.00 C ATOM 785 C SER A 56 0.468 7.315 5.866 1.00 0.00 C ATOM 786 O SER A 56 1.606 6.950 5.578 1.00 0.00 O ATOM 787 CB SER A 56 0.053 8.120 8.194 1.00 0.00 C ATOM 788 OG SER A 56 1.258 7.537 8.674 1.00 0.00 O ATOM 0 H SER A 56 -1.600 9.507 7.041 1.00 0.00 H new ATOM 0 HA SER A 56 1.122 9.191 6.651 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.218 8.979 8.807 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.766 7.404 8.268 1.00 0.00 H new ATOM 0 HG SER A 56 1.139 7.261 9.607 1.00 0.00 H new ATOM 794 N LEU A 57 -0.619 6.667 5.461 1.00 0.00 N ATOM 795 CA LEU A 57 -0.524 5.467 4.633 1.00 0.00 C ATOM 796 C LEU A 57 0.016 5.792 3.251 1.00 0.00 C ATOM 797 O LEU A 57 0.785 5.030 2.672 1.00 0.00 O ATOM 798 CB LEU A 57 -1.909 4.838 4.466 1.00 0.00 C ATOM 799 CG LEU A 57 -2.544 4.577 5.833 1.00 0.00 C ATOM 800 CD1 LEU A 57 -4.075 4.591 5.707 1.00 0.00 C ATOM 801 CD2 LEU A 57 -2.095 3.210 6.342 1.00 0.00 C ATOM 0 H LEU A 57 -1.572 6.949 5.690 1.00 0.00 H new ATOM 0 HA LEU A 57 0.155 4.777 5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.548 5.500 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.826 3.903 3.912 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.232 5.354 6.530 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.522 4.405 6.683 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.401 5.564 5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.390 3.815 5.010 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.545 3.019 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.410 2.439 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.009 3.195 6.434 1.00 0.00 H new ATOM 813 N LEU A 58 -0.447 6.904 2.720 1.00 0.00 N ATOM 814 CA LEU A 58 -0.073 7.330 1.370 1.00 0.00 C ATOM 815 C LEU A 58 1.290 8.011 1.298 1.00 0.00 C ATOM 816 O LEU A 58 2.031 7.814 0.336 1.00 0.00 O ATOM 817 CB LEU A 58 -1.139 8.276 0.824 1.00 0.00 C ATOM 818 CG LEU A 58 -2.293 7.477 0.197 1.00 0.00 C ATOM 819 CD1 LEU A 58 -2.762 6.347 1.122 1.00 0.00 C ATOM 820 CD2 LEU A 58 -3.462 8.432 -0.078 1.00 0.00 C ATOM 0 H LEU A 58 -1.087 7.538 3.198 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.003 6.425 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.519 8.908 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.699 8.938 0.078 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.940 7.025 -0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.579 5.803 0.647 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -1.933 5.665 1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.108 6.769 2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.288 7.877 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.791 8.883 0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.139 9.215 -0.764 1.00 0.00 H new ATOM 832 N THR A 59 1.612 8.822 2.284 1.00 0.00 N ATOM 833 CA THR A 59 2.890 9.533 2.267 1.00 0.00 C ATOM 834 C THR A 59 3.936 8.835 3.127 1.00 0.00 C ATOM 835 O THR A 59 5.119 9.170 3.067 1.00 0.00 O ATOM 836 CB THR A 59 2.707 10.979 2.737 1.00 0.00 C ATOM 837 OG1 THR A 59 3.979 11.547 3.016 1.00 0.00 O ATOM 838 CG2 THR A 59 1.841 11.019 3.997 1.00 0.00 C ATOM 0 H THR A 59 1.025 9.009 3.097 1.00 0.00 H new ATOM 0 HA THR A 59 3.248 9.533 1.237 1.00 0.00 H new ATOM 0 HB THR A 59 2.213 11.550 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.681 10.894 2.813 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.718 12.052 4.321 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.864 10.588 3.781 1.00 0.00 H new ATOM 0 HG23 THR A 59 2.323 10.445 4.788 1.00 0.00 H new ATOM 1457 N ASP A 101 38.342 45.117 -10.282 1.00 0.00 N ATOM 1458 CA ASP A 101 37.399 45.699 -9.331 1.00 0.00 C ATOM 1459 C ASP A 101 36.092 46.086 -10.021 1.00 0.00 C ATOM 1460 O ASP A 101 35.029 45.551 -9.693 1.00 0.00 O ATOM 1461 CB ASP A 101 38.022 46.942 -8.689 1.00 0.00 C ATOM 1462 CG ASP A 101 38.068 46.784 -7.173 1.00 0.00 C ATOM 1463 OD1 ASP A 101 37.108 47.172 -6.527 1.00 0.00 O ATOM 1464 OD2 ASP A 101 39.064 46.280 -6.680 1.00 0.00 O ATOM 0 HA ASP A 101 37.179 44.954 -8.567 1.00 0.00 H new ATOM 0 HB2 ASP A 101 39.029 47.095 -9.077 1.00 0.00 H new ATOM 0 HB3 ASP A 101 37.442 47.826 -8.952 1.00 0.00 H new ATOM 1469 N LEU A 102 36.169 47.002 -10.984 1.00 0.00 N ATOM 1470 CA LEU A 102 34.970 47.421 -11.703 1.00 0.00 C ATOM 1471 C LEU A 102 34.658 46.453 -12.820 1.00 0.00 C ATOM 1472 O LEU A 102 33.514 46.295 -13.191 1.00 0.00 O ATOM 1473 CB LEU A 102 35.114 48.838 -12.291 1.00 0.00 C ATOM 1474 CG LEU A 102 35.549 48.780 -13.768 1.00 0.00 C ATOM 1475 CD1 LEU A 102 35.758 50.196 -14.299 1.00 0.00 C ATOM 1476 CD2 LEU A 102 36.856 48.002 -13.895 1.00 0.00 C ATOM 0 H LEU A 102 37.031 47.460 -11.280 1.00 0.00 H new ATOM 0 HA LEU A 102 34.155 47.431 -10.980 1.00 0.00 H new ATOM 0 HB2 LEU A 102 34.165 49.368 -12.208 1.00 0.00 H new ATOM 0 HB3 LEU A 102 35.847 49.403 -11.714 1.00 0.00 H new ATOM 0 HG LEU A 102 34.771 48.281 -14.346 1.00 0.00 H new ATOM 0 HD11 LEU A 102 36.066 50.151 -15.344 1.00 0.00 H new ATOM 0 HD12 LEU A 102 34.826 50.756 -14.219 1.00 0.00 H new ATOM 0 HD13 LEU A 102 36.532 50.693 -13.714 1.00 0.00 H new ATOM 0 HD21 LEU A 102 37.157 47.965 -14.942 1.00 0.00 H new ATOM 0 HD22 LEU A 102 37.632 48.497 -13.311 1.00 0.00 H new ATOM 0 HD23 LEU A 102 36.713 46.988 -13.523 1.00 0.00 H new ATOM 1488 N GLN A 103 35.674 45.812 -13.362 1.00 0.00 N ATOM 1489 CA GLN A 103 35.444 44.882 -14.450 1.00 0.00 C ATOM 1490 C GLN A 103 34.589 43.741 -13.960 1.00 0.00 C ATOM 1491 O GLN A 103 33.699 43.248 -14.656 1.00 0.00 O ATOM 1492 CB GLN A 103 36.778 44.358 -14.972 1.00 0.00 C ATOM 1493 CG GLN A 103 36.816 44.477 -16.497 1.00 0.00 C ATOM 1494 CD GLN A 103 37.787 43.453 -17.074 1.00 0.00 C ATOM 1495 OE1 GLN A 103 38.618 42.835 -16.278 1.00 0.00 O flip ATOM 1496 NE2 GLN A 103 37.789 43.207 -18.280 1.00 0.00 N flip ATOM 0 H GLN A 103 36.648 45.914 -13.075 1.00 0.00 H new ATOM 0 HA GLN A 103 34.927 45.391 -15.263 1.00 0.00 H new ATOM 0 HB2 GLN A 103 37.599 44.924 -14.533 1.00 0.00 H new ATOM 0 HB3 GLN A 103 36.913 43.318 -14.675 1.00 0.00 H new ATOM 0 HG2 GLN A 103 35.819 44.317 -16.908 1.00 0.00 H new ATOM 0 HG3 GLN A 103 37.122 45.483 -16.784 1.00 0.00 H new ATOM 0 HE21 GLN A 103 37.139 43.690 -18.900 1.00 0.00 H new ATOM 0 HE22 GLN A 103 38.440 42.520 -18.659 1.00 0.00 H new ATOM 1505 N ALA A 104 34.876 43.339 -12.746 1.00 0.00 N ATOM 1506 CA ALA A 104 34.162 42.260 -12.122 1.00 0.00 C ATOM 1507 C ALA A 104 32.831 42.735 -11.559 1.00 0.00 C ATOM 1508 O ALA A 104 31.783 42.186 -11.889 1.00 0.00 O ATOM 1509 CB ALA A 104 35.027 41.670 -11.016 1.00 0.00 C ATOM 0 H ALA A 104 35.608 43.751 -12.168 1.00 0.00 H new ATOM 0 HA ALA A 104 33.947 41.496 -12.870 1.00 0.00 H new ATOM 0 HB1 ALA A 104 34.494 40.850 -10.536 1.00 0.00 H new ATOM 0 HB2 ALA A 104 35.958 41.297 -11.442 1.00 0.00 H new ATOM 0 HB3 ALA A 104 35.249 42.440 -10.277 1.00 0.00 H new ATOM 1515 N ALA A 105 32.869 43.759 -10.718 1.00 0.00 N ATOM 1516 CA ALA A 105 31.639 44.284 -10.145 1.00 0.00 C ATOM 1517 C ALA A 105 30.676 44.660 -11.266 1.00 0.00 C ATOM 1518 O ALA A 105 29.482 44.354 -11.216 1.00 0.00 O ATOM 1519 CB ALA A 105 31.948 45.518 -9.297 1.00 0.00 C ATOM 0 H ALA A 105 33.721 44.235 -10.422 1.00 0.00 H new ATOM 0 HA ALA A 105 31.182 43.522 -9.514 1.00 0.00 H new ATOM 0 HB1 ALA A 105 31.024 45.907 -8.870 1.00 0.00 H new ATOM 0 HB2 ALA A 105 32.632 45.245 -8.493 1.00 0.00 H new ATOM 0 HB3 ALA A 105 32.409 46.283 -9.922 1.00 0.00 H new ATOM 1525 N ILE A 106 31.219 45.320 -12.281 1.00 0.00 N ATOM 1526 CA ILE A 106 30.433 45.746 -13.429 1.00 0.00 C ATOM 1527 C ILE A 106 29.949 44.559 -14.238 1.00 0.00 C ATOM 1528 O ILE A 106 28.818 44.546 -14.700 1.00 0.00 O ATOM 1529 CB ILE A 106 31.267 46.623 -14.332 1.00 0.00 C ATOM 1530 CG1 ILE A 106 31.723 47.872 -13.570 1.00 0.00 C ATOM 1531 CG2 ILE A 106 30.434 47.037 -15.541 1.00 0.00 C ATOM 1532 CD1 ILE A 106 30.640 48.948 -13.653 1.00 0.00 C ATOM 0 H ILE A 106 32.206 45.572 -12.331 1.00 0.00 H new ATOM 0 HA ILE A 106 29.573 46.297 -13.048 1.00 0.00 H new ATOM 0 HB ILE A 106 32.145 46.069 -14.664 1.00 0.00 H new ATOM 0 HG12 ILE A 106 31.922 47.622 -12.528 1.00 0.00 H new ATOM 0 HG13 ILE A 106 32.656 48.247 -13.992 1.00 0.00 H new ATOM 0 HG21 ILE A 106 31.033 47.670 -16.196 1.00 0.00 H new ATOM 0 HG22 ILE A 106 30.118 46.148 -16.086 1.00 0.00 H new ATOM 0 HG23 ILE A 106 29.556 47.589 -15.206 1.00 0.00 H new ATOM 0 HD11 ILE A 106 30.966 49.835 -13.110 1.00 0.00 H new ATOM 0 HD12 ILE A 106 30.463 49.206 -14.697 1.00 0.00 H new ATOM 0 HD13 ILE A 106 29.718 48.571 -13.211 1.00 0.00 H new ATOM 1544 N ALA A 107 30.816 43.575 -14.432 1.00 0.00 N ATOM 1545 CA ALA A 107 30.445 42.403 -15.211 1.00 0.00 C ATOM 1546 C ALA A 107 29.362 41.603 -14.497 1.00 0.00 C ATOM 1547 O ALA A 107 28.419 41.123 -15.121 1.00 0.00 O ATOM 1548 CB ALA A 107 31.667 41.523 -15.433 1.00 0.00 C ATOM 0 H ALA A 107 31.768 43.564 -14.066 1.00 0.00 H new ATOM 0 HA ALA A 107 30.056 42.737 -16.173 1.00 0.00 H new ATOM 0 HB1 ALA A 107 31.383 40.647 -16.017 1.00 0.00 H new ATOM 0 HB2 ALA A 107 32.429 42.087 -15.972 1.00 0.00 H new ATOM 0 HB3 ALA A 107 32.065 41.204 -14.470 1.00 0.00 H new ATOM 1554 N LEU A 108 29.506 41.466 -13.187 1.00 0.00 N ATOM 1555 CA LEU A 108 28.534 40.725 -12.396 1.00 0.00 C ATOM 1556 C LEU A 108 27.192 41.448 -12.400 1.00 0.00 C ATOM 1557 O LEU A 108 26.135 40.820 -12.463 1.00 0.00 O ATOM 1558 CB LEU A 108 29.036 40.581 -10.957 1.00 0.00 C ATOM 1559 CG LEU A 108 28.950 39.115 -10.526 1.00 0.00 C ATOM 1560 CD1 LEU A 108 29.582 38.952 -9.142 1.00 0.00 C ATOM 1561 CD2 LEU A 108 27.483 38.684 -10.469 1.00 0.00 C ATOM 0 H LEU A 108 30.282 41.856 -12.652 1.00 0.00 H new ATOM 0 HA LEU A 108 28.406 39.735 -12.835 1.00 0.00 H new ATOM 0 HB2 LEU A 108 30.065 40.932 -10.884 1.00 0.00 H new ATOM 0 HB3 LEU A 108 28.439 41.202 -10.289 1.00 0.00 H new ATOM 0 HG LEU A 108 29.484 38.494 -11.246 1.00 0.00 H new ATOM 0 HD11 LEU A 108 29.521 37.908 -8.835 1.00 0.00 H new ATOM 0 HD12 LEU A 108 30.627 39.258 -9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 108 29.049 39.574 -8.423 1.00 0.00 H new ATOM 0 HD21 LEU A 108 27.422 37.640 -10.162 1.00 0.00 H new ATOM 0 HD22 LEU A 108 26.949 39.305 -9.750 1.00 0.00 H new ATOM 0 HD23 LEU A 108 27.031 38.799 -11.454 1.00 0.00 H new ATOM 1573 N SER A 109 27.243 42.775 -12.328 1.00 0.00 N ATOM 1574 CA SER A 109 26.028 43.578 -12.318 1.00 0.00 C ATOM 1575 C SER A 109 25.549 43.866 -13.736 1.00 0.00 C ATOM 1576 O SER A 109 24.398 44.248 -13.949 1.00 0.00 O ATOM 1577 CB SER A 109 26.296 44.898 -11.601 1.00 0.00 C ATOM 1578 OG SER A 109 25.522 44.955 -10.410 1.00 0.00 O ATOM 0 H SER A 109 28.108 43.313 -12.276 1.00 0.00 H new ATOM 0 HA SER A 109 25.252 43.017 -11.797 1.00 0.00 H new ATOM 0 HB2 SER A 109 27.356 44.987 -11.363 1.00 0.00 H new ATOM 0 HB3 SER A 109 26.044 45.735 -12.252 1.00 0.00 H new ATOM 0 HG SER A 109 25.695 45.802 -9.948 1.00 0.00 H new ATOM 1584 N LEU A 110 26.443 43.697 -14.694 1.00 0.00 N ATOM 1585 CA LEU A 110 26.111 43.956 -16.089 1.00 0.00 C ATOM 1586 C LEU A 110 25.738 42.650 -16.782 1.00 0.00 C ATOM 1587 O LEU A 110 25.212 42.647 -17.894 1.00 0.00 O ATOM 1588 CB LEU A 110 27.306 44.639 -16.788 1.00 0.00 C ATOM 1589 CG LEU A 110 26.956 45.038 -18.233 1.00 0.00 C ATOM 1590 CD1 LEU A 110 27.066 43.823 -19.156 1.00 0.00 C ATOM 1591 CD2 LEU A 110 25.534 45.606 -18.305 1.00 0.00 C ATOM 0 H LEU A 110 27.401 43.383 -14.536 1.00 0.00 H new ATOM 0 HA LEU A 110 25.253 44.626 -16.146 1.00 0.00 H new ATOM 0 HB2 LEU A 110 27.601 45.525 -16.225 1.00 0.00 H new ATOM 0 HB3 LEU A 110 28.162 43.964 -16.792 1.00 0.00 H new ATOM 0 HG LEU A 110 27.661 45.804 -18.556 1.00 0.00 H new ATOM 0 HD11 LEU A 110 26.816 44.117 -20.176 1.00 0.00 H new ATOM 0 HD12 LEU A 110 28.085 43.437 -19.129 1.00 0.00 H new ATOM 0 HD13 LEU A 110 26.375 43.049 -18.822 1.00 0.00 H new ATOM 0 HD21 LEU A 110 25.304 45.883 -19.334 1.00 0.00 H new ATOM 0 HD22 LEU A 110 24.824 44.853 -17.965 1.00 0.00 H new ATOM 0 HD23 LEU A 110 25.462 46.487 -17.668 1.00 0.00 H new