USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 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= -0.157 X(o=-0.16,f=-0.03) USER MOD Single : A 32 THR OG1 : rot -73:sc= -3.85! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0537 USER MOD Single : A 41 HIS : no HD1:sc= -0.0295 X(o=-0.03,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 164:sc= -2! (180deg=-2.44!) USER MOD Single : A 47 SER OG : rot 146:sc= -0.203 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.0224 F(o=-1.2,f=-0.022) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.101 K(o=-0.1,f=-2!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 29:sc= 0.824 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 -9.682 17.300 1.602 1.00 0.00 N ATOM 344 CA GLN A 27 -8.661 17.424 2.634 1.00 0.00 C ATOM 345 C GLN A 27 -7.463 16.558 2.275 1.00 0.00 C ATOM 346 O GLN A 27 -6.353 17.058 2.091 1.00 0.00 O ATOM 347 CB GLN A 27 -9.219 16.984 3.987 1.00 0.00 C ATOM 348 CG GLN A 27 -9.815 18.188 4.717 1.00 0.00 C ATOM 349 CD GLN A 27 -8.816 18.730 5.732 1.00 0.00 C ATOM 350 OE1 GLN A 27 -8.475 19.913 5.698 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.324 17.932 6.641 1.00 0.00 N ATOM 0 HA GLN A 27 -8.353 18.467 2.699 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.982 16.219 3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.428 16.537 4.589 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.075 18.966 4.000 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.737 17.898 5.221 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.608 16.953 6.667 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.656 18.288 7.325 1.00 0.00 H new ATOM 360 N LEU A 28 -7.700 15.255 2.161 1.00 0.00 N ATOM 361 CA LEU A 28 -6.635 14.328 1.804 1.00 0.00 C ATOM 362 C LEU A 28 -5.847 14.886 0.624 1.00 0.00 C ATOM 363 O LEU A 28 -4.623 14.990 0.670 1.00 0.00 O ATOM 364 CB LEU A 28 -7.233 12.970 1.426 1.00 0.00 C ATOM 365 CG LEU A 28 -6.123 11.915 1.377 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.821 11.423 2.793 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.566 10.728 0.515 1.00 0.00 C ATOM 0 H LEU A 28 -8.611 14.821 2.309 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.969 14.201 2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.992 12.680 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.728 13.036 0.457 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.228 12.362 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.031 10.673 2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.496 12.262 3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.720 10.983 3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.771 9.983 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.465 10.283 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.778 11.072 -0.497 1.00 0.00 H new ATOM 379 N ARG A 29 -6.568 15.254 -0.430 1.00 0.00 N ATOM 380 CA ARG A 29 -5.942 15.812 -1.622 1.00 0.00 C ATOM 381 C ARG A 29 -5.202 17.101 -1.281 1.00 0.00 C ATOM 382 O ARG A 29 -4.311 17.527 -2.011 1.00 0.00 O ATOM 383 CB ARG A 29 -7.006 16.098 -2.683 1.00 0.00 C ATOM 384 CG ARG A 29 -6.490 17.161 -3.655 1.00 0.00 C ATOM 385 CD ARG A 29 -7.438 17.260 -4.852 1.00 0.00 C ATOM 386 NE ARG A 29 -7.544 18.644 -5.301 1.00 0.00 N ATOM 387 CZ ARG A 29 -8.597 19.061 -5.996 1.00 0.00 C ATOM 388 NH1 ARG A 29 -9.554 18.223 -6.291 1.00 0.00 N ATOM 389 NH2 ARG A 29 -8.674 20.304 -6.386 1.00 0.00 N ATOM 0 H ARG A 29 -7.584 15.176 -0.483 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.227 15.087 -2.011 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.249 15.184 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.925 16.441 -2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.420 18.126 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.486 16.904 -3.993 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.073 16.633 -5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.423 16.883 -4.576 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.798 19.302 -5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.492 17.251 -5.988 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.363 18.540 -6.824 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.925 20.958 -6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.483 20.622 -6.919 1.00 0.00 H new ATOM 403 N GLU A 30 -5.583 17.721 -0.171 1.00 0.00 N ATOM 404 CA GLU A 30 -4.952 18.966 0.253 1.00 0.00 C ATOM 405 C GLU A 30 -3.706 18.676 1.081 1.00 0.00 C ATOM 406 O GLU A 30 -2.796 19.500 1.168 1.00 0.00 O ATOM 407 CB GLU A 30 -5.936 19.792 1.084 1.00 0.00 C ATOM 408 CG GLU A 30 -5.408 21.221 1.229 1.00 0.00 C ATOM 409 CD GLU A 30 -5.622 21.712 2.656 1.00 0.00 C ATOM 410 OE1 GLU A 30 -6.763 21.956 3.012 1.00 0.00 O ATOM 411 OE2 GLU A 30 -4.643 21.835 3.373 1.00 0.00 O ATOM 0 H GLU A 30 -6.321 17.386 0.449 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.664 19.528 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.915 19.802 0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.067 19.340 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.347 21.253 0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.920 21.880 0.528 1.00 0.00 H new ATOM 418 N ILE A 31 -3.677 17.495 1.686 1.00 0.00 N ATOM 419 CA ILE A 31 -2.547 17.086 2.511 1.00 0.00 C ATOM 420 C ILE A 31 -1.480 16.429 1.662 1.00 0.00 C ATOM 421 O ILE A 31 -0.305 16.794 1.697 1.00 0.00 O ATOM 422 CB ILE A 31 -3.022 16.079 3.558 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.159 16.699 4.369 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.860 15.717 4.483 1.00 0.00 C ATOM 425 CD1 ILE A 31 -5.016 15.607 5.020 1.00 0.00 C ATOM 0 H ILE A 31 -4.424 16.803 1.621 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.132 17.971 2.993 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.379 15.175 3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.749 17.354 5.138 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.780 17.318 3.721 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.199 14.999 5.229 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.052 15.278 3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.499 16.616 4.982 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.820 16.069 5.593 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.442 14.969 4.246 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.396 15.006 5.685 1.00 0.00 H new ATOM 437 N THR A 32 -1.920 15.439 0.922 1.00 0.00 N ATOM 438 CA THR A 32 -1.045 14.666 0.061 1.00 0.00 C ATOM 439 C THR A 32 -0.809 15.363 -1.273 1.00 0.00 C ATOM 440 O THR A 32 0.288 15.303 -1.827 1.00 0.00 O ATOM 441 CB THR A 32 -1.702 13.319 -0.190 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.700 13.479 -1.188 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.354 12.832 1.100 1.00 0.00 C ATOM 0 H THR A 32 -2.896 15.143 0.897 1.00 0.00 H new ATOM 0 HA THR A 32 -0.079 14.552 0.552 1.00 0.00 H new ATOM 0 HB THR A 32 -0.958 12.594 -0.519 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.471 13.949 -0.807 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.827 11.866 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.595 12.730 1.875 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.107 13.552 1.422 1.00 0.00 H new ATOM 451 N GLY A 33 -1.845 16.010 -1.794 1.00 0.00 N ATOM 452 CA GLY A 33 -1.722 16.692 -3.078 1.00 0.00 C ATOM 453 C GLY A 33 -1.922 15.704 -4.217 1.00 0.00 C ATOM 454 O GLY A 33 -1.275 15.799 -5.260 1.00 0.00 O ATOM 0 H GLY A 33 -2.764 16.077 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.460 17.491 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.740 17.157 -3.159 1.00 0.00 H new ATOM 458 N ILE A 34 -2.812 14.742 -3.998 1.00 0.00 N ATOM 459 CA ILE A 34 -3.083 13.720 -4.999 1.00 0.00 C ATOM 460 C ILE A 34 -4.351 14.050 -5.782 1.00 0.00 C ATOM 461 O ILE A 34 -5.323 14.559 -5.225 1.00 0.00 O ATOM 462 CB ILE A 34 -3.235 12.361 -4.311 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.065 12.160 -3.332 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.261 11.251 -5.367 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.035 11.183 -3.887 1.00 0.00 C ATOM 0 H ILE A 34 -3.355 14.650 -3.140 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.248 13.686 -5.699 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.171 12.325 -3.753 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.588 13.119 -3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.445 11.788 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.369 10.284 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.101 11.411 -6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.331 11.267 -5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.223 11.064 -3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.508 10.217 -4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.637 11.568 -4.826 1.00 0.00 H new ATOM 477 N GLN A 35 -4.328 13.758 -7.078 1.00 0.00 N ATOM 478 CA GLN A 35 -5.476 14.025 -7.939 1.00 0.00 C ATOM 479 C GLN A 35 -6.091 12.718 -8.428 1.00 0.00 C ATOM 480 O GLN A 35 -6.758 12.683 -9.462 1.00 0.00 O ATOM 481 CB GLN A 35 -5.042 14.866 -9.139 1.00 0.00 C ATOM 482 CG GLN A 35 -5.046 16.346 -8.754 1.00 0.00 C ATOM 483 CD GLN A 35 -4.683 17.199 -9.965 1.00 0.00 C ATOM 484 OE1 GLN A 35 -5.543 17.874 -10.530 1.00 0.00 O ATOM 485 NE2 GLN A 35 -3.453 17.207 -10.400 1.00 0.00 N ATOM 0 H GLN A 35 -3.530 13.338 -7.555 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.222 14.572 -7.362 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.046 14.567 -9.465 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.716 14.696 -9.978 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.029 16.631 -8.380 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.334 16.523 -7.947 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.742 16.647 -9.930 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.202 17.774 -11.210 1.00 0.00 H new ATOM 494 N ASP A 36 -5.857 11.647 -7.680 1.00 0.00 N ATOM 495 CA ASP A 36 -6.386 10.340 -8.047 1.00 0.00 C ATOM 496 C ASP A 36 -7.442 9.892 -7.043 1.00 0.00 C ATOM 497 O ASP A 36 -7.191 9.009 -6.222 1.00 0.00 O ATOM 498 CB ASP A 36 -5.252 9.316 -8.086 1.00 0.00 C ATOM 499 CG ASP A 36 -4.487 9.438 -9.399 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.611 10.469 -10.041 1.00 0.00 O ATOM 501 OD2 ASP A 36 -3.787 8.501 -9.744 1.00 0.00 O ATOM 0 H ASP A 36 -5.308 11.657 -6.821 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.845 10.414 -9.033 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.577 9.476 -7.245 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.656 8.309 -7.983 1.00 0.00 H new ATOM 506 N PRO A 37 -8.607 10.477 -7.092 1.00 0.00 N ATOM 507 CA PRO A 37 -9.715 10.132 -6.166 1.00 0.00 C ATOM 508 C PRO A 37 -9.733 8.652 -5.826 1.00 0.00 C ATOM 509 O PRO A 37 -10.251 8.239 -4.789 1.00 0.00 O ATOM 510 CB PRO A 37 -10.945 10.528 -6.963 1.00 0.00 C ATOM 511 CG PRO A 37 -10.513 11.696 -7.789 1.00 0.00 C ATOM 512 CD PRO A 37 -9.009 11.532 -8.038 1.00 0.00 C ATOM 0 HA PRO A 37 -9.636 10.634 -5.202 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.289 9.706 -7.591 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.772 10.795 -6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.060 11.726 -8.732 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.719 12.633 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.804 11.244 -9.069 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.470 12.461 -7.853 1.00 0.00 H new ATOM 520 N SER A 38 -9.162 7.867 -6.719 1.00 0.00 N ATOM 521 CA SER A 38 -9.102 6.422 -6.539 1.00 0.00 C ATOM 522 C SER A 38 -8.109 6.041 -5.441 1.00 0.00 C ATOM 523 O SER A 38 -8.457 5.320 -4.503 1.00 0.00 O ATOM 524 CB SER A 38 -8.692 5.753 -7.851 1.00 0.00 C ATOM 525 OG SER A 38 -9.102 6.567 -8.941 1.00 0.00 O ATOM 0 H SER A 38 -8.731 8.203 -7.580 1.00 0.00 H new ATOM 0 HA SER A 38 -10.092 6.078 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.612 5.608 -7.877 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.148 4.766 -7.927 1.00 0.00 H new ATOM 0 HG SER A 38 -8.839 6.142 -9.784 1.00 0.00 H new ATOM 531 N PHE A 39 -6.873 6.530 -5.546 1.00 0.00 N ATOM 532 CA PHE A 39 -5.871 6.218 -4.539 1.00 0.00 C ATOM 533 C PHE A 39 -6.219 6.953 -3.248 1.00 0.00 C ATOM 534 O PHE A 39 -5.863 6.517 -2.148 1.00 0.00 O ATOM 535 CB PHE A 39 -4.473 6.596 -5.068 1.00 0.00 C ATOM 536 CG PHE A 39 -3.702 7.410 -4.055 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.199 8.640 -3.629 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.483 6.936 -3.548 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.489 9.399 -2.704 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.771 7.704 -2.618 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.281 8.938 -2.199 1.00 0.00 C ATOM 0 H PHE A 39 -6.550 7.132 -6.304 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.859 5.149 -4.324 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.916 5.690 -5.309 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.574 7.164 -5.993 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.138 9.005 -4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.095 5.982 -3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.880 10.351 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.831 7.345 -2.225 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.734 9.532 -1.482 1.00 0.00 H new ATOM 551 N LEU A 40 -6.949 8.058 -3.395 1.00 0.00 N ATOM 552 CA LEU A 40 -7.374 8.841 -2.246 1.00 0.00 C ATOM 553 C LEU A 40 -8.453 8.070 -1.503 1.00 0.00 C ATOM 554 O LEU A 40 -8.393 7.901 -0.284 1.00 0.00 O ATOM 555 CB LEU A 40 -7.916 10.206 -2.700 1.00 0.00 C ATOM 556 CG LEU A 40 -6.749 11.143 -3.045 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.694 11.411 -4.551 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.912 12.472 -2.308 1.00 0.00 C ATOM 0 H LEU A 40 -7.255 8.426 -4.296 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.524 9.015 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.562 10.080 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.526 10.646 -1.911 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.823 10.658 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.860 12.077 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.558 10.470 -5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.625 11.878 -4.872 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.080 13.131 -2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.849 12.941 -2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.923 12.293 -1.233 1.00 0.00 H new ATOM 570 N HIS A 41 -9.428 7.576 -2.260 1.00 0.00 N ATOM 571 CA HIS A 41 -10.502 6.792 -1.676 1.00 0.00 C ATOM 572 C HIS A 41 -9.928 5.500 -1.116 1.00 0.00 C ATOM 573 O HIS A 41 -10.467 4.927 -0.169 1.00 0.00 O ATOM 574 CB HIS A 41 -11.561 6.475 -2.732 1.00 0.00 C ATOM 575 CG HIS A 41 -12.673 7.482 -2.637 1.00 0.00 C ATOM 576 ND1 HIS A 41 -14.006 7.131 -2.791 1.00 0.00 N ATOM 577 CD2 HIS A 41 -12.667 8.836 -2.404 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.740 8.250 -2.649 1.00 0.00 C ATOM 579 NE2 HIS A 41 -13.973 9.318 -2.413 1.00 0.00 N ATOM 0 H HIS A 41 -9.494 7.705 -3.270 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.971 7.364 -0.875 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.117 6.499 -3.727 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.952 5.469 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -11.784 9.435 -2.239 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -15.817 8.281 -2.717 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -14.279 10.281 -2.270 1.00 0.00 H new ATOM 587 N GLU A 42 -8.814 5.056 -1.698 1.00 0.00 N ATOM 588 CA GLU A 42 -8.162 3.841 -1.235 1.00 0.00 C ATOM 589 C GLU A 42 -7.663 4.052 0.185 1.00 0.00 C ATOM 590 O GLU A 42 -7.978 3.282 1.091 1.00 0.00 O ATOM 591 CB GLU A 42 -6.987 3.491 -2.154 1.00 0.00 C ATOM 592 CG GLU A 42 -6.277 2.235 -1.640 1.00 0.00 C ATOM 593 CD GLU A 42 -4.882 2.141 -2.249 1.00 0.00 C ATOM 594 OE1 GLU A 42 -4.184 3.141 -2.234 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.532 1.071 -2.719 1.00 0.00 O ATOM 0 H GLU A 42 -8.352 5.517 -2.482 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.876 3.018 -1.253 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.346 3.326 -3.170 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.286 4.324 -2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.207 2.265 -0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.856 1.348 -1.898 1.00 0.00 H new ATOM 602 N ALA A 43 -6.888 5.110 0.371 1.00 0.00 N ATOM 603 CA ALA A 43 -6.357 5.423 1.689 1.00 0.00 C ATOM 604 C ALA A 43 -7.494 5.646 2.676 1.00 0.00 C ATOM 605 O ALA A 43 -7.410 5.248 3.839 1.00 0.00 O ATOM 606 CB ALA A 43 -5.499 6.682 1.619 1.00 0.00 C ATOM 0 H ALA A 43 -6.615 5.760 -0.366 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.748 4.584 2.025 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.105 6.910 2.610 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.672 6.521 0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.106 7.517 1.269 1.00 0.00 H new ATOM 612 N LEU A 44 -8.556 6.288 2.206 1.00 0.00 N ATOM 613 CA LEU A 44 -9.706 6.563 3.059 1.00 0.00 C ATOM 614 C LEU A 44 -10.402 5.259 3.429 1.00 0.00 C ATOM 615 O LEU A 44 -11.004 5.145 4.498 1.00 0.00 O ATOM 616 CB LEU A 44 -10.703 7.479 2.334 1.00 0.00 C ATOM 617 CG LEU A 44 -10.402 8.961 2.611 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.331 9.217 4.117 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.073 9.357 1.963 1.00 0.00 C ATOM 0 H LEU A 44 -8.646 6.626 1.248 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.354 7.060 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.659 7.291 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.717 7.245 2.658 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.205 9.562 2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.117 10.271 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.285 8.957 4.576 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.540 8.607 4.553 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.869 10.408 2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.271 8.746 2.376 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.132 9.199 0.886 1.00 0.00 H new ATOM 631 N LYS A 45 -10.321 4.280 2.533 1.00 0.00 N ATOM 632 CA LYS A 45 -10.953 2.987 2.765 1.00 0.00 C ATOM 633 C LYS A 45 -10.133 2.140 3.739 1.00 0.00 C ATOM 634 O LYS A 45 -10.689 1.369 4.520 1.00 0.00 O ATOM 635 CB LYS A 45 -11.120 2.251 1.427 1.00 0.00 C ATOM 636 CG LYS A 45 -10.080 1.130 1.298 1.00 0.00 C ATOM 637 CD LYS A 45 -10.005 0.659 -0.155 1.00 0.00 C ATOM 638 CE LYS A 45 -10.753 -0.667 -0.295 1.00 0.00 C ATOM 639 NZ LYS A 45 -11.938 -0.662 0.609 1.00 0.00 N ATOM 0 H LYS A 45 -9.826 4.357 1.644 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.933 3.153 3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.124 1.833 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.010 2.954 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.104 1.488 1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.348 0.296 1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.442 1.408 -0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.965 0.537 -0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.070 -0.812 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.094 -1.498 -0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -12.591 -1.422 0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.627 -0.815 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -12.424 0.255 0.539 1.00 0.00 H new ATOM 653 N ALA A 46 -8.813 2.282 3.681 1.00 0.00 N ATOM 654 CA ALA A 46 -7.938 1.514 4.559 1.00 0.00 C ATOM 655 C ALA A 46 -7.843 2.168 5.934 1.00 0.00 C ATOM 656 O ALA A 46 -7.794 1.482 6.956 1.00 0.00 O ATOM 657 CB ALA A 46 -6.541 1.409 3.943 1.00 0.00 C ATOM 0 H ALA A 46 -8.330 2.914 3.043 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.360 0.516 4.675 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.894 0.834 4.605 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.606 0.910 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.127 2.408 3.808 1.00 0.00 H new ATOM 663 N SER A 47 -7.814 3.495 5.952 1.00 0.00 N ATOM 664 CA SER A 47 -7.722 4.229 7.208 1.00 0.00 C ATOM 665 C SER A 47 -8.997 4.058 8.029 1.00 0.00 C ATOM 666 O SER A 47 -9.035 4.398 9.211 1.00 0.00 O ATOM 667 CB SER A 47 -7.487 5.713 6.928 1.00 0.00 C ATOM 668 OG SER A 47 -8.476 6.180 6.019 1.00 0.00 O ATOM 0 H SER A 47 -7.853 4.081 5.118 1.00 0.00 H new ATOM 0 HA SER A 47 -6.884 3.829 7.778 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.532 6.282 7.857 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.492 5.863 6.510 1.00 0.00 H new ATOM 0 HG SER A 47 -8.702 7.110 6.231 1.00 0.00 H new ATOM 674 N ASN A 48 -10.038 3.529 7.395 1.00 0.00 N ATOM 675 CA ASN A 48 -11.309 3.317 8.081 1.00 0.00 C ATOM 676 C ASN A 48 -12.035 4.641 8.291 1.00 0.00 C ATOM 677 O ASN A 48 -12.665 4.857 9.326 1.00 0.00 O ATOM 678 CB ASN A 48 -11.063 2.650 9.435 1.00 0.00 C ATOM 679 CG ASN A 48 -12.277 1.818 9.833 1.00 0.00 C ATOM 680 OD1 ASN A 48 -13.471 2.216 9.487 1.00 0.00 O flip ATOM 681 ND2 ASN A 48 -12.135 0.779 10.477 1.00 0.00 N flip ATOM 0 H ASN A 48 -10.029 3.241 6.416 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.931 2.670 7.462 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.178 2.016 9.382 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -10.867 3.408 10.193 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -11.201 0.470 10.746 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -12.951 0.227 10.741 1.00 0.00 H new ATOM 688 N GLY A 49 -11.943 5.526 7.305 1.00 0.00 N ATOM 689 CA GLY A 49 -12.597 6.825 7.395 1.00 0.00 C ATOM 690 C GLY A 49 -11.639 7.878 7.942 1.00 0.00 C ATOM 691 O GLY A 49 -11.815 9.072 7.705 1.00 0.00 O ATOM 0 H GLY A 49 -11.426 5.369 6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.952 7.127 6.410 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.472 6.753 8.041 1.00 0.00 H new ATOM 695 N ASP A 50 -10.626 7.427 8.673 1.00 0.00 N ATOM 696 CA ASP A 50 -9.645 8.343 9.244 1.00 0.00 C ATOM 697 C ASP A 50 -8.814 8.984 8.138 1.00 0.00 C ATOM 698 O ASP A 50 -8.226 8.291 7.309 1.00 0.00 O ATOM 699 CB ASP A 50 -8.728 7.594 10.211 1.00 0.00 C ATOM 700 CG ASP A 50 -9.416 7.434 11.562 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.625 7.282 11.574 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.722 7.467 12.565 1.00 0.00 O ATOM 0 H ASP A 50 -10.463 6.442 8.883 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.175 9.125 9.787 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.477 6.615 9.803 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.791 8.138 10.333 1.00 0.00 H new ATOM 707 N ILE A 51 -8.776 10.310 8.125 1.00 0.00 N ATOM 708 CA ILE A 51 -8.019 11.027 7.108 1.00 0.00 C ATOM 709 C ILE A 51 -6.525 11.011 7.433 1.00 0.00 C ATOM 710 O ILE A 51 -5.717 10.547 6.631 1.00 0.00 O ATOM 711 CB ILE A 51 -8.555 12.470 6.986 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.745 12.836 5.509 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.590 13.475 7.627 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.725 14.003 5.404 1.00 0.00 C ATOM 0 H ILE A 51 -9.255 10.906 8.800 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.146 10.528 6.147 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.510 12.515 7.509 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.788 13.108 5.063 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.123 11.977 4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.994 14.482 7.526 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.467 13.238 8.684 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.623 13.420 7.128 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.864 14.268 4.356 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.683 13.713 5.835 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.328 14.862 5.946 1.00 0.00 H new ATOM 726 N THR A 52 -6.162 11.514 8.608 1.00 0.00 N ATOM 727 CA THR A 52 -4.763 11.546 9.013 1.00 0.00 C ATOM 728 C THR A 52 -4.092 10.215 8.720 1.00 0.00 C ATOM 729 O THR A 52 -3.055 10.162 8.069 1.00 0.00 O ATOM 730 CB THR A 52 -4.646 11.839 10.504 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.006 13.190 10.752 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.203 11.599 10.942 1.00 0.00 C ATOM 0 H THR A 52 -6.812 11.902 9.291 1.00 0.00 H new ATOM 0 HA THR A 52 -4.269 12.335 8.446 1.00 0.00 H new ATOM 0 HB THR A 52 -5.314 11.185 11.065 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.932 13.377 11.711 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.107 11.806 12.008 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.932 10.561 10.748 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.539 12.258 10.383 1.00 0.00 H new ATOM 740 N GLN A 53 -4.683 9.135 9.202 1.00 0.00 N ATOM 741 CA GLN A 53 -4.111 7.826 8.960 1.00 0.00 C ATOM 742 C GLN A 53 -3.948 7.618 7.461 1.00 0.00 C ATOM 743 O GLN A 53 -2.849 7.356 6.976 1.00 0.00 O ATOM 744 CB GLN A 53 -5.010 6.738 9.543 1.00 0.00 C ATOM 745 CG GLN A 53 -4.876 6.728 11.067 1.00 0.00 C ATOM 746 CD GLN A 53 -5.340 5.386 11.624 1.00 0.00 C ATOM 747 OE1 GLN A 53 -5.720 4.495 10.864 1.00 0.00 O ATOM 748 NE2 GLN A 53 -5.328 5.187 12.914 1.00 0.00 N ATOM 0 H GLN A 53 -5.542 9.138 9.752 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.137 7.766 9.445 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.047 6.918 9.260 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.732 5.765 9.136 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.839 6.909 11.350 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.470 7.534 11.498 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.013 5.927 13.541 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.634 4.292 13.295 1.00 0.00 H new ATOM 757 N ALA A 54 -5.047 7.770 6.726 1.00 0.00 N ATOM 758 CA ALA A 54 -5.009 7.616 5.278 1.00 0.00 C ATOM 759 C ALA A 54 -3.756 8.272 4.742 1.00 0.00 C ATOM 760 O ALA A 54 -2.948 7.651 4.051 1.00 0.00 O ATOM 761 CB ALA A 54 -6.247 8.261 4.649 1.00 0.00 C ATOM 0 H ALA A 54 -5.966 7.997 7.107 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.002 6.556 5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.210 8.141 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.145 7.780 5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.269 9.323 4.896 1.00 0.00 H new ATOM 767 N VAL A 55 -3.597 9.527 5.097 1.00 0.00 N ATOM 768 CA VAL A 55 -2.431 10.287 4.690 1.00 0.00 C ATOM 769 C VAL A 55 -1.178 9.474 4.947 1.00 0.00 C ATOM 770 O VAL A 55 -0.388 9.208 4.046 1.00 0.00 O ATOM 771 CB VAL A 55 -2.367 11.589 5.487 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.164 12.406 5.039 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.651 12.381 5.263 1.00 0.00 C ATOM 0 H VAL A 55 -4.262 10.047 5.669 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.502 10.515 3.626 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.264 11.364 6.549 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.121 13.334 5.609 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.252 11.834 5.209 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.256 12.637 3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.609 13.311 5.830 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.758 12.608 4.202 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.505 11.791 5.596 1.00 0.00 H new ATOM 783 N SER A 56 -1.023 9.084 6.195 1.00 0.00 N ATOM 784 CA SER A 56 0.123 8.292 6.622 1.00 0.00 C ATOM 785 C SER A 56 0.313 7.069 5.733 1.00 0.00 C ATOM 786 O SER A 56 1.426 6.771 5.302 1.00 0.00 O ATOM 787 CB SER A 56 -0.079 7.846 8.068 1.00 0.00 C ATOM 788 OG SER A 56 1.177 7.494 8.633 1.00 0.00 O ATOM 0 H SER A 56 -1.681 9.303 6.943 1.00 0.00 H new ATOM 0 HA SER A 56 1.016 8.912 6.542 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.539 8.647 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.759 6.995 8.106 1.00 0.00 H new ATOM 0 HG SER A 56 1.049 7.209 9.562 1.00 0.00 H new ATOM 794 N LEU A 57 -0.770 6.357 5.469 1.00 0.00 N ATOM 795 CA LEU A 57 -0.692 5.159 4.641 1.00 0.00 C ATOM 796 C LEU A 57 -0.173 5.481 3.252 1.00 0.00 C ATOM 797 O LEU A 57 0.520 4.675 2.630 1.00 0.00 O ATOM 798 CB LEU A 57 -2.069 4.513 4.527 1.00 0.00 C ATOM 799 CG LEU A 57 -2.398 3.785 5.828 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.992 4.767 6.836 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.410 2.678 5.534 1.00 0.00 C ATOM 0 H LEU A 57 -1.705 6.582 5.810 1.00 0.00 H new ATOM 0 HA LEU A 57 0.003 4.469 5.119 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.823 5.273 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.086 3.813 3.692 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.488 3.354 6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.225 4.242 7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.272 5.560 7.040 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.904 5.202 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.652 2.152 6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.317 3.116 5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.984 1.976 4.817 1.00 0.00 H new ATOM 813 N LEU A 58 -0.533 6.648 2.766 1.00 0.00 N ATOM 814 CA LEU A 58 -0.117 7.063 1.429 1.00 0.00 C ATOM 815 C LEU A 58 1.300 7.625 1.409 1.00 0.00 C ATOM 816 O LEU A 58 2.161 7.132 0.680 1.00 0.00 O ATOM 817 CB LEU A 58 -1.087 8.101 0.866 1.00 0.00 C ATOM 818 CG LEU A 58 -2.520 7.567 0.964 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.517 8.717 0.782 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.756 6.513 -0.123 1.00 0.00 C ATOM 0 H LEU A 58 -1.108 7.327 3.265 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.129 6.170 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.997 9.036 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.839 8.320 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.664 7.115 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.534 8.331 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.357 9.464 1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.370 9.175 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.776 6.136 -0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.605 6.962 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.055 5.689 0.010 1.00 0.00 H new ATOM 832 N THR A 59 1.530 8.664 2.187 1.00 0.00 N ATOM 833 CA THR A 59 2.847 9.299 2.226 1.00 0.00 C ATOM 834 C THR A 59 3.803 8.555 3.149 1.00 0.00 C ATOM 835 O THR A 59 4.921 9.015 3.377 1.00 0.00 O ATOM 836 CB THR A 59 2.737 10.756 2.682 1.00 0.00 C ATOM 837 OG1 THR A 59 3.958 11.148 3.294 1.00 0.00 O ATOM 838 CG2 THR A 59 1.596 10.905 3.686 1.00 0.00 C ATOM 0 H THR A 59 0.833 9.089 2.799 1.00 0.00 H new ATOM 0 HA THR A 59 3.245 9.265 1.212 1.00 0.00 H new ATOM 0 HB THR A 59 2.536 11.389 1.818 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.699 10.641 2.900 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.525 11.945 4.005 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.658 10.604 3.218 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.789 10.272 4.552 1.00 0.00 H new ATOM 1457 N ASP A 101 28.459 -3.061 -3.016 1.00 0.00 N ATOM 1458 CA ASP A 101 27.157 -2.495 -2.683 1.00 0.00 C ATOM 1459 C ASP A 101 26.074 -3.033 -3.613 1.00 0.00 C ATOM 1460 O ASP A 101 25.107 -3.647 -3.162 1.00 0.00 O ATOM 1461 CB ASP A 101 27.215 -0.972 -2.800 1.00 0.00 C ATOM 1462 CG ASP A 101 26.307 -0.333 -1.754 1.00 0.00 C ATOM 1463 OD1 ASP A 101 25.106 -0.531 -1.841 1.00 0.00 O ATOM 1464 OD2 ASP A 101 26.826 0.344 -0.883 1.00 0.00 O ATOM 0 HA ASP A 101 26.910 -2.781 -1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 101 28.240 -0.627 -2.663 1.00 0.00 H new ATOM 0 HB3 ASP A 101 26.906 -0.664 -3.799 1.00 0.00 H new ATOM 1469 N LEU A 102 26.241 -2.802 -4.912 1.00 0.00 N ATOM 1470 CA LEU A 102 25.265 -3.274 -5.886 1.00 0.00 C ATOM 1471 C LEU A 102 25.422 -4.761 -6.110 1.00 0.00 C ATOM 1472 O LEU A 102 24.459 -5.450 -6.390 1.00 0.00 O ATOM 1473 CB LEU A 102 25.454 -2.574 -7.232 1.00 0.00 C ATOM 1474 CG LEU A 102 26.891 -2.799 -7.720 1.00 0.00 C ATOM 1475 CD1 LEU A 102 27.011 -4.160 -8.424 1.00 0.00 C ATOM 1476 CD2 LEU A 102 27.281 -1.691 -8.696 1.00 0.00 C ATOM 0 H LEU A 102 27.033 -2.297 -5.310 1.00 0.00 H new ATOM 0 HA LEU A 102 24.275 -3.051 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 102 24.744 -2.964 -7.961 1.00 0.00 H new ATOM 0 HB3 LEU A 102 25.254 -1.507 -7.132 1.00 0.00 H new ATOM 0 HG LEU A 102 27.558 -2.784 -6.858 1.00 0.00 H new ATOM 0 HD11 LEU A 102 28.036 -4.304 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 102 26.745 -4.955 -7.727 1.00 0.00 H new ATOM 0 HD13 LEU A 102 26.337 -4.187 -9.280 1.00 0.00 H new ATOM 0 HD21 LEU A 102 28.302 -1.853 -9.041 1.00 0.00 H new ATOM 0 HD22 LEU A 102 26.603 -1.703 -9.550 1.00 0.00 H new ATOM 0 HD23 LEU A 102 27.216 -0.725 -8.195 1.00 0.00 H new ATOM 1488 N GLN A 103 26.644 -5.246 -6.001 1.00 0.00 N ATOM 1489 CA GLN A 103 26.905 -6.658 -6.218 1.00 0.00 C ATOM 1490 C GLN A 103 26.178 -7.470 -5.177 1.00 0.00 C ATOM 1491 O GLN A 103 25.637 -8.542 -5.453 1.00 0.00 O ATOM 1492 CB GLN A 103 28.406 -6.919 -6.132 1.00 0.00 C ATOM 1493 CG GLN A 103 28.864 -7.727 -7.347 1.00 0.00 C ATOM 1494 CD GLN A 103 30.115 -8.526 -7.000 1.00 0.00 C ATOM 1495 OE1 GLN A 103 31.104 -7.960 -6.533 1.00 0.00 O ATOM 1496 NE2 GLN A 103 30.131 -9.816 -7.197 1.00 0.00 N ATOM 0 H GLN A 103 27.466 -4.690 -5.766 1.00 0.00 H new ATOM 0 HA GLN A 103 26.550 -6.948 -7.207 1.00 0.00 H new ATOM 0 HB2 GLN A 103 28.946 -5.973 -6.088 1.00 0.00 H new ATOM 0 HB3 GLN A 103 28.638 -7.461 -5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 103 28.069 -8.401 -7.667 1.00 0.00 H new ATOM 0 HG3 GLN A 103 29.070 -7.058 -8.182 1.00 0.00 H new ATOM 0 HE21 GLN A 103 29.311 -10.283 -7.584 1.00 0.00 H new ATOM 0 HE22 GLN A 103 30.964 -10.357 -6.964 1.00 0.00 H new ATOM 1505 N ALA A 104 26.173 -6.934 -3.982 1.00 0.00 N ATOM 1506 CA ALA A 104 25.523 -7.578 -2.873 1.00 0.00 C ATOM 1507 C ALA A 104 24.013 -7.403 -2.962 1.00 0.00 C ATOM 1508 O ALA A 104 23.271 -8.384 -2.994 1.00 0.00 O ATOM 1509 CB ALA A 104 26.060 -6.984 -1.578 1.00 0.00 C ATOM 0 H ALA A 104 26.617 -6.045 -3.753 1.00 0.00 H new ATOM 0 HA ALA A 104 25.733 -8.647 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 104 25.574 -7.464 -0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 104 27.136 -7.148 -1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 104 25.854 -5.914 -1.556 1.00 0.00 H new ATOM 1515 N ALA A 105 23.564 -6.157 -3.028 1.00 0.00 N ATOM 1516 CA ALA A 105 22.138 -5.888 -3.143 1.00 0.00 C ATOM 1517 C ALA A 105 21.581 -6.665 -4.329 1.00 0.00 C ATOM 1518 O ALA A 105 20.639 -7.453 -4.200 1.00 0.00 O ATOM 1519 CB ALA A 105 21.909 -4.392 -3.362 1.00 0.00 C ATOM 0 H ALA A 105 24.157 -5.327 -3.004 1.00 0.00 H new ATOM 0 HA ALA A 105 21.634 -6.196 -2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 105 20.840 -4.196 -3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 105 22.314 -3.834 -2.517 1.00 0.00 H new ATOM 0 HB3 ALA A 105 22.410 -4.077 -4.278 1.00 0.00 H new ATOM 1525 N ILE A 106 22.196 -6.441 -5.482 1.00 0.00 N ATOM 1526 CA ILE A 106 21.801 -7.115 -6.707 1.00 0.00 C ATOM 1527 C ILE A 106 21.746 -8.613 -6.501 1.00 0.00 C ATOM 1528 O ILE A 106 20.753 -9.244 -6.812 1.00 0.00 O ATOM 1529 CB ILE A 106 22.803 -6.831 -7.806 1.00 0.00 C ATOM 1530 CG1 ILE A 106 22.789 -5.341 -8.155 1.00 0.00 C ATOM 1531 CG2 ILE A 106 22.441 -7.655 -9.041 1.00 0.00 C ATOM 1532 CD1 ILE A 106 21.729 -5.071 -9.227 1.00 0.00 C ATOM 0 H ILE A 106 22.976 -5.793 -5.593 1.00 0.00 H new ATOM 0 HA ILE A 106 20.815 -6.743 -6.985 1.00 0.00 H new ATOM 0 HB ILE A 106 23.802 -7.103 -7.465 1.00 0.00 H new ATOM 0 HG12 ILE A 106 22.577 -4.751 -7.263 1.00 0.00 H new ATOM 0 HG13 ILE A 106 23.771 -5.033 -8.515 1.00 0.00 H new ATOM 0 HG21 ILE A 106 23.159 -7.454 -9.836 1.00 0.00 H new ATOM 0 HG22 ILE A 106 22.464 -8.716 -8.790 1.00 0.00 H new ATOM 0 HG23 ILE A 106 21.441 -7.384 -9.379 1.00 0.00 H new ATOM 0 HD11 ILE A 106 21.722 -4.009 -9.473 1.00 0.00 H new ATOM 0 HD12 ILE A 106 21.961 -5.649 -10.122 1.00 0.00 H new ATOM 0 HD13 ILE A 106 20.748 -5.363 -8.851 1.00 0.00 H new ATOM 1544 N ALA A 107 22.836 -9.174 -5.994 1.00 0.00 N ATOM 1545 CA ALA A 107 22.909 -10.610 -5.769 1.00 0.00 C ATOM 1546 C ALA A 107 21.758 -11.086 -4.888 1.00 0.00 C ATOM 1547 O ALA A 107 21.079 -12.060 -5.208 1.00 0.00 O ATOM 1548 CB ALA A 107 24.238 -10.952 -5.106 1.00 0.00 C ATOM 0 H ALA A 107 23.677 -8.659 -5.732 1.00 0.00 H new ATOM 0 HA ALA A 107 22.833 -11.115 -6.732 1.00 0.00 H new ATOM 0 HB1 ALA A 107 24.294 -12.027 -4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 107 25.058 -10.643 -5.754 1.00 0.00 H new ATOM 0 HB3 ALA A 107 24.314 -10.430 -4.152 1.00 0.00 H new ATOM 1554 N LEU A 108 21.550 -10.393 -3.776 1.00 0.00 N ATOM 1555 CA LEU A 108 20.484 -10.753 -2.849 1.00 0.00 C ATOM 1556 C LEU A 108 19.127 -10.732 -3.546 1.00 0.00 C ATOM 1557 O LEU A 108 18.230 -11.502 -3.201 1.00 0.00 O ATOM 1558 CB LEU A 108 20.474 -9.773 -1.674 1.00 0.00 C ATOM 1559 CG LEU A 108 19.416 -10.203 -0.653 1.00 0.00 C ATOM 1560 CD1 LEU A 108 19.742 -9.586 0.708 1.00 0.00 C ATOM 1561 CD2 LEU A 108 18.028 -9.733 -1.106 1.00 0.00 C ATOM 0 H LEU A 108 22.102 -9.583 -3.495 1.00 0.00 H new ATOM 0 HA LEU A 108 20.669 -11.764 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 108 21.457 -9.744 -1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 108 20.261 -8.765 -2.030 1.00 0.00 H new ATOM 0 HG LEU A 108 19.417 -11.290 -0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 108 18.990 -9.891 1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 108 20.724 -9.927 1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 108 19.745 -8.499 0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 108 17.282 -10.043 -0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 108 18.022 -8.646 -1.192 1.00 0.00 H new ATOM 0 HD23 LEU A 108 17.792 -10.175 -2.074 1.00 0.00 H new ATOM 1573 N SER A 109 18.977 -9.838 -4.515 1.00 0.00 N ATOM 1574 CA SER A 109 17.716 -9.717 -5.240 1.00 0.00 C ATOM 1575 C SER A 109 17.723 -10.545 -6.519 1.00 0.00 C ATOM 1576 O SER A 109 16.673 -10.829 -7.096 1.00 0.00 O ATOM 1577 CB SER A 109 17.483 -8.253 -5.593 1.00 0.00 C ATOM 1578 OG SER A 109 16.160 -7.881 -5.225 1.00 0.00 O ATOM 0 H SER A 109 19.705 -9.190 -4.816 1.00 0.00 H new ATOM 0 HA SER A 109 16.917 -10.090 -4.599 1.00 0.00 H new ATOM 0 HB2 SER A 109 18.207 -7.623 -5.075 1.00 0.00 H new ATOM 0 HB3 SER A 109 17.632 -8.097 -6.661 1.00 0.00 H new ATOM 0 HG SER A 109 16.010 -6.939 -5.450 1.00 0.00 H new ATOM 1584 N LEU A 110 18.910 -10.912 -6.961 1.00 0.00 N ATOM 1585 CA LEU A 110 19.060 -11.693 -8.180 1.00 0.00 C ATOM 1586 C LEU A 110 18.987 -13.177 -7.851 1.00 0.00 C ATOM 1587 O LEU A 110 18.752 -14.013 -8.722 1.00 0.00 O ATOM 1588 CB LEU A 110 20.399 -11.346 -8.856 1.00 0.00 C ATOM 1589 CG LEU A 110 20.993 -12.579 -9.550 1.00 0.00 C ATOM 1590 CD1 LEU A 110 20.021 -13.101 -10.612 1.00 0.00 C ATOM 1591 CD2 LEU A 110 22.307 -12.186 -10.226 1.00 0.00 C ATOM 0 H LEU A 110 19.788 -10.683 -6.495 1.00 0.00 H new ATOM 0 HA LEU A 110 18.252 -11.453 -8.871 1.00 0.00 H new ATOM 0 HB2 LEU A 110 20.248 -10.550 -9.585 1.00 0.00 H new ATOM 0 HB3 LEU A 110 21.100 -10.968 -8.112 1.00 0.00 H new ATOM 0 HG LEU A 110 21.169 -13.359 -8.809 1.00 0.00 H new ATOM 0 HD11 LEU A 110 20.451 -13.976 -11.100 1.00 0.00 H new ATOM 0 HD12 LEU A 110 19.078 -13.375 -10.139 1.00 0.00 H new ATOM 0 HD13 LEU A 110 19.841 -12.323 -11.355 1.00 0.00 H new ATOM 0 HD21 LEU A 110 22.736 -13.057 -10.722 1.00 0.00 H new ATOM 0 HD22 LEU A 110 22.118 -11.406 -10.963 1.00 0.00 H new ATOM 0 HD23 LEU A 110 23.005 -11.815 -9.476 1.00 0.00 H new