USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 343 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 26 THR OG1 : rot -35:sc= -0.0417 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0145 X(o=-0.015,f=-0.045) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.296 X(o=-0.3,f=0.067) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.628 -0.913 -13.735 1.00 0.00 N ATOM 346 CA THR A 26 1.864 0.466 -14.124 1.00 0.00 C ATOM 347 C THR A 26 3.080 1.028 -13.385 1.00 0.00 C ATOM 348 O THR A 26 3.812 1.856 -13.925 1.00 0.00 O ATOM 349 CB THR A 26 0.579 1.256 -13.869 1.00 0.00 C ATOM 350 OG1 THR A 26 0.377 1.146 -12.463 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.653 0.582 -14.476 1.00 0.00 C ATOM 0 HA THR A 26 2.104 0.542 -15.185 1.00 0.00 H new ATOM 0 HB THR A 26 0.683 2.260 -14.280 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.667 0.261 -12.159 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.537 1.184 -14.266 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.524 0.491 -15.554 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.777 -0.410 -14.041 1.00 0.00 H new ATOM 359 N LEU A 27 3.257 0.556 -12.160 1.00 0.00 N ATOM 360 CA LEU A 27 4.372 1.001 -11.340 1.00 0.00 C ATOM 361 C LEU A 27 5.321 -0.174 -11.097 1.00 0.00 C ATOM 362 O LEU A 27 4.878 -1.301 -10.882 1.00 0.00 O ATOM 363 CB LEU A 27 3.863 1.658 -10.055 1.00 0.00 C ATOM 364 CG LEU A 27 2.568 2.462 -10.180 1.00 0.00 C ATOM 365 CD1 LEU A 27 1.980 2.772 -8.802 1.00 0.00 C ATOM 366 CD2 LEU A 27 2.788 3.730 -11.008 1.00 0.00 C ATOM 0 H LEU A 27 2.647 -0.130 -11.715 1.00 0.00 H new ATOM 0 HA LEU A 27 4.944 1.771 -11.859 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.713 0.879 -9.307 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.642 2.319 -9.675 1.00 0.00 H new ATOM 0 HG LEU A 27 1.837 1.853 -10.712 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.060 3.344 -8.919 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.763 1.840 -8.281 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.697 3.353 -8.223 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.852 4.283 -11.082 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.541 4.353 -10.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.128 3.458 -12.007 1.00 0.00 H new ATOM 378 N SER A 28 6.610 0.130 -11.138 1.00 0.00 N ATOM 379 CA SER A 28 7.626 -0.887 -10.925 1.00 0.00 C ATOM 380 C SER A 28 7.935 -1.012 -9.432 1.00 0.00 C ATOM 381 O SER A 28 7.583 -0.134 -8.646 1.00 0.00 O ATOM 382 CB SER A 28 8.902 -0.563 -11.706 1.00 0.00 C ATOM 383 OG SER A 28 9.498 0.656 -11.273 1.00 0.00 O ATOM 0 H SER A 28 6.974 1.066 -11.316 1.00 0.00 H new ATOM 0 HA SER A 28 7.240 -1.838 -11.291 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.616 -1.378 -11.587 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.669 -0.495 -12.769 1.00 0.00 H new ATOM 0 HG SER A 28 10.310 0.826 -11.794 1.00 0.00 H new ATOM 389 N ARG A 29 8.590 -2.111 -9.086 1.00 0.00 N ATOM 390 CA ARG A 29 8.950 -2.363 -7.701 1.00 0.00 C ATOM 391 C ARG A 29 9.341 -1.056 -7.008 1.00 0.00 C ATOM 392 O ARG A 29 8.682 -0.629 -6.062 1.00 0.00 O ATOM 393 CB ARG A 29 10.114 -3.351 -7.606 1.00 0.00 C ATOM 394 CG ARG A 29 10.966 -3.319 -8.877 1.00 0.00 C ATOM 395 CD ARG A 29 12.448 -3.508 -8.548 1.00 0.00 C ATOM 396 NE ARG A 29 13.252 -2.462 -9.218 1.00 0.00 N ATOM 397 CZ ARG A 29 14.591 -2.454 -9.258 1.00 0.00 C ATOM 398 NH1 ARG A 29 15.285 -3.436 -8.667 1.00 0.00 N ATOM 399 NH2 ARG A 29 15.237 -1.463 -9.889 1.00 0.00 N ATOM 0 H ARG A 29 8.881 -2.837 -9.741 1.00 0.00 H new ATOM 0 HA ARG A 29 8.081 -2.795 -7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.733 -3.107 -6.743 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.729 -4.358 -7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.638 -4.104 -9.559 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.822 -2.369 -9.392 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.599 -3.459 -7.470 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.778 -4.495 -8.872 1.00 0.00 H new ATOM 0 HE ARG A 29 12.756 -1.699 -9.678 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.794 -4.190 -8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.305 -3.430 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.709 -0.715 -10.339 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.257 -1.457 -9.919 1.00 0.00 H new ATOM 413 N GLN A 30 10.413 -0.457 -7.507 1.00 0.00 N ATOM 414 CA GLN A 30 10.900 0.792 -6.948 1.00 0.00 C ATOM 415 C GLN A 30 9.755 1.800 -6.822 1.00 0.00 C ATOM 416 O GLN A 30 9.536 2.365 -5.752 1.00 0.00 O ATOM 417 CB GLN A 30 12.042 1.363 -7.792 1.00 0.00 C ATOM 418 CG GLN A 30 12.650 2.600 -7.127 1.00 0.00 C ATOM 419 CD GLN A 30 12.830 3.733 -8.140 1.00 0.00 C ATOM 420 OE1 GLN A 30 11.887 4.214 -8.746 1.00 0.00 O ATOM 421 NE2 GLN A 30 14.091 4.130 -8.288 1.00 0.00 N ATOM 0 H GLN A 30 10.957 -0.814 -8.292 1.00 0.00 H new ATOM 0 HA GLN A 30 11.293 0.592 -5.951 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.812 0.604 -7.929 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.671 1.624 -8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.006 2.934 -6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.614 2.344 -6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.833 3.684 -7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.316 4.881 -8.941 1.00 0.00 H new ATOM 430 N GLU A 31 9.055 1.993 -7.930 1.00 0.00 N ATOM 431 CA GLU A 31 7.938 2.922 -7.957 1.00 0.00 C ATOM 432 C GLU A 31 6.932 2.575 -6.858 1.00 0.00 C ATOM 433 O GLU A 31 6.171 3.433 -6.414 1.00 0.00 O ATOM 434 CB GLU A 31 7.267 2.932 -9.332 1.00 0.00 C ATOM 435 CG GLU A 31 6.374 4.164 -9.497 1.00 0.00 C ATOM 436 CD GLU A 31 7.215 5.428 -9.687 1.00 0.00 C ATOM 437 OE1 GLU A 31 7.834 5.541 -10.767 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.219 6.253 -8.748 1.00 0.00 O ATOM 0 H GLU A 31 9.240 1.522 -8.816 1.00 0.00 H new ATOM 0 HA GLU A 31 8.320 3.925 -7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.028 2.923 -10.112 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.672 2.027 -9.457 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.716 4.028 -10.355 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.736 4.275 -8.620 1.00 0.00 H new ATOM 445 N VAL A 32 6.961 1.314 -6.450 1.00 0.00 N ATOM 446 CA VAL A 32 6.061 0.843 -5.411 1.00 0.00 C ATOM 447 C VAL A 32 6.769 0.918 -4.057 1.00 0.00 C ATOM 448 O VAL A 32 6.120 1.046 -3.020 1.00 0.00 O ATOM 449 CB VAL A 32 5.564 -0.564 -5.749 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.768 -1.158 -4.584 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.734 -0.559 -7.034 1.00 0.00 C ATOM 0 H VAL A 32 7.594 0.605 -6.820 1.00 0.00 H new ATOM 0 HA VAL A 32 5.178 1.480 -5.352 1.00 0.00 H new ATOM 0 HB VAL A 32 6.436 -1.196 -5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.426 -2.158 -4.850 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.404 -1.215 -3.700 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.907 -0.525 -4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.393 -1.571 -7.251 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.871 0.095 -6.907 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.345 -0.197 -7.861 1.00 0.00 H new ATOM 461 N ILE A 33 8.090 0.837 -4.110 1.00 0.00 N ATOM 462 CA ILE A 33 8.893 0.894 -2.900 1.00 0.00 C ATOM 463 C ILE A 33 8.986 2.345 -2.424 1.00 0.00 C ATOM 464 O ILE A 33 8.950 2.611 -1.223 1.00 0.00 O ATOM 465 CB ILE A 33 10.253 0.232 -3.128 1.00 0.00 C ATOM 466 CG1 ILE A 33 10.105 -1.281 -3.300 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.231 0.589 -2.007 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.253 -1.853 -4.135 1.00 0.00 C ATOM 0 H ILE A 33 8.625 0.732 -4.972 1.00 0.00 H new ATOM 0 HA ILE A 33 8.419 0.326 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 33 10.671 0.621 -4.056 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.087 -1.762 -2.322 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.153 -1.504 -3.782 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.190 0.106 -2.193 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.369 1.670 -1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.831 0.246 -1.053 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.124 -2.930 -4.242 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.253 -1.388 -5.121 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.201 -1.649 -3.638 1.00 0.00 H new ATOM 480 N ARG A 34 9.106 3.245 -3.389 1.00 0.00 N ATOM 481 CA ARG A 34 9.205 4.662 -3.083 1.00 0.00 C ATOM 482 C ARG A 34 8.019 5.103 -2.223 1.00 0.00 C ATOM 483 O ARG A 34 8.175 5.361 -1.030 1.00 0.00 O ATOM 484 CB ARG A 34 9.238 5.500 -4.362 1.00 0.00 C ATOM 485 CG ARG A 34 9.429 6.984 -4.041 1.00 0.00 C ATOM 486 CD ARG A 34 8.209 7.800 -4.472 1.00 0.00 C ATOM 487 NE ARG A 34 8.383 9.216 -4.080 1.00 0.00 N ATOM 488 CZ ARG A 34 7.418 10.143 -4.162 1.00 0.00 C ATOM 489 NH1 ARG A 34 6.205 9.808 -4.623 1.00 0.00 N ATOM 490 NH2 ARG A 34 7.666 11.404 -3.784 1.00 0.00 N ATOM 0 H ARG A 34 9.137 3.020 -4.383 1.00 0.00 H new ATOM 0 HA ARG A 34 10.134 4.819 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.048 5.156 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.310 5.361 -4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.595 7.110 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.319 7.358 -4.548 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.075 7.727 -5.551 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.309 7.394 -4.011 1.00 0.00 H new ATOM 0 HE ARG A 34 9.294 9.505 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.016 8.848 -4.911 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.471 10.513 -4.685 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.589 11.659 -3.434 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.932 12.109 -3.847 1.00 0.00 H new ATOM 504 N ARG A 35 6.861 5.177 -2.861 1.00 0.00 N ATOM 505 CA ARG A 35 5.649 5.583 -2.169 1.00 0.00 C ATOM 506 C ARG A 35 5.535 4.855 -0.828 1.00 0.00 C ATOM 507 O ARG A 35 5.590 5.482 0.229 1.00 0.00 O ATOM 508 CB ARG A 35 4.407 5.284 -3.011 1.00 0.00 C ATOM 509 CG ARG A 35 4.256 6.300 -4.144 1.00 0.00 C ATOM 510 CD ARG A 35 4.030 5.597 -5.484 1.00 0.00 C ATOM 511 NE ARG A 35 3.496 6.557 -6.476 1.00 0.00 N ATOM 512 CZ ARG A 35 4.255 7.400 -7.190 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.585 7.406 -7.026 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.684 8.237 -8.067 1.00 0.00 N ATOM 0 H ARG A 35 6.736 4.963 -3.850 1.00 0.00 H new ATOM 0 HA ARG A 35 5.708 6.658 -1.999 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.478 4.279 -3.426 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.520 5.305 -2.378 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.418 6.965 -3.932 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.150 6.922 -4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.967 5.173 -5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.334 4.768 -5.356 1.00 0.00 H new ATOM 0 HE ARG A 35 2.487 6.578 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.019 6.769 -6.358 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.163 8.047 -7.569 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.672 8.233 -8.191 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.262 8.878 -8.610 1.00 0.00 H new ATOM 528 N LEU A 36 5.378 3.543 -0.914 1.00 0.00 N ATOM 529 CA LEU A 36 5.256 2.723 0.279 1.00 0.00 C ATOM 530 C LEU A 36 6.226 3.236 1.346 1.00 0.00 C ATOM 531 O LEU A 36 5.861 3.357 2.514 1.00 0.00 O ATOM 532 CB LEU A 36 5.445 1.244 -0.064 1.00 0.00 C ATOM 533 CG LEU A 36 4.316 0.593 -0.866 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.627 -0.877 -1.155 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.971 0.766 -0.159 1.00 0.00 C ATOM 0 H LEU A 36 5.332 3.027 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 36 4.252 2.803 0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.372 1.137 -0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.571 0.689 0.866 1.00 0.00 H new ATOM 0 HG LEU A 36 4.242 1.102 -1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.809 -1.316 -1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.550 -0.947 -1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.744 -1.416 -0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.186 0.294 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.014 0.299 0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.753 1.828 -0.047 1.00 0.00 H new ATOM 547 N ARG A 37 7.442 3.522 0.906 1.00 0.00 N ATOM 548 CA ARG A 37 8.467 4.019 1.808 1.00 0.00 C ATOM 549 C ARG A 37 8.124 5.436 2.272 1.00 0.00 C ATOM 550 O ARG A 37 8.091 5.709 3.471 1.00 0.00 O ATOM 551 CB ARG A 37 9.839 4.029 1.131 1.00 0.00 C ATOM 552 CG ARG A 37 10.564 2.698 1.341 1.00 0.00 C ATOM 553 CD ARG A 37 12.078 2.906 1.427 1.00 0.00 C ATOM 554 NE ARG A 37 12.739 1.649 1.841 1.00 0.00 N ATOM 555 CZ ARG A 37 13.996 1.577 2.300 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.736 2.689 2.405 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.514 0.392 2.653 1.00 0.00 N ATOM 0 H ARG A 37 7.741 3.419 -0.064 1.00 0.00 H new ATOM 0 HA ARG A 37 8.504 3.351 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.721 4.218 0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.442 4.843 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.206 2.225 2.255 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.332 2.020 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.465 3.228 0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.305 3.698 2.141 1.00 0.00 H new ATOM 0 HE ARG A 37 12.205 0.783 1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.343 3.591 2.136 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.693 2.634 2.754 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.951 -0.455 2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.471 0.337 3.002 1.00 0.00 H new ATOM 571 N GLU A 38 7.879 6.300 1.298 1.00 0.00 N ATOM 572 CA GLU A 38 7.540 7.682 1.592 1.00 0.00 C ATOM 573 C GLU A 38 6.251 7.750 2.414 1.00 0.00 C ATOM 574 O GLU A 38 5.927 8.791 2.983 1.00 0.00 O ATOM 575 CB GLU A 38 7.413 8.501 0.306 1.00 0.00 C ATOM 576 CG GLU A 38 8.706 9.266 0.014 1.00 0.00 C ATOM 577 CD GLU A 38 8.426 10.756 -0.196 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.758 11.071 -1.204 1.00 0.00 O ATOM 579 OE2 GLU A 38 8.886 11.545 0.658 1.00 0.00 O ATOM 0 H GLU A 38 7.908 6.070 0.305 1.00 0.00 H new ATOM 0 HA GLU A 38 8.347 8.115 2.182 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.181 7.840 -0.529 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.584 9.203 0.398 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.404 9.137 0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.184 8.853 -0.874 1.00 0.00 H new ATOM 586 N ARG A 39 5.550 6.626 2.450 1.00 0.00 N ATOM 587 CA ARG A 39 4.304 6.544 3.193 1.00 0.00 C ATOM 588 C ARG A 39 4.541 5.893 4.557 1.00 0.00 C ATOM 589 O ARG A 39 3.702 5.994 5.451 1.00 0.00 O ATOM 590 CB ARG A 39 3.257 5.735 2.425 1.00 0.00 C ATOM 591 CG ARG A 39 3.146 6.217 0.977 1.00 0.00 C ATOM 592 CD ARG A 39 1.806 6.914 0.732 1.00 0.00 C ATOM 593 NE ARG A 39 2.032 8.261 0.162 1.00 0.00 N ATOM 594 CZ ARG A 39 1.094 8.973 -0.477 1.00 0.00 C ATOM 595 NH1 ARG A 39 -0.139 8.472 -0.631 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.390 10.187 -0.963 1.00 0.00 N ATOM 0 H ARG A 39 5.821 5.764 1.976 1.00 0.00 H new ATOM 0 HA ARG A 39 3.933 7.560 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.525 4.679 2.441 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.289 5.826 2.918 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.963 6.904 0.755 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.248 5.370 0.299 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.197 6.320 0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.252 6.994 1.667 1.00 0.00 H new ATOM 0 HE ARG A 39 2.960 8.673 0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.364 7.548 -0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.853 9.014 -1.118 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.329 10.568 -0.846 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.676 10.729 -1.450 1.00 0.00 H new ATOM 610 N GLY A 40 5.688 5.240 4.674 1.00 0.00 N ATOM 611 CA GLY A 40 6.046 4.573 5.915 1.00 0.00 C ATOM 612 C GLY A 40 5.566 3.120 5.914 1.00 0.00 C ATOM 613 O GLY A 40 5.783 2.391 6.880 1.00 0.00 O ATOM 0 H GLY A 40 6.381 5.158 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.127 4.603 6.049 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.605 5.105 6.758 1.00 0.00 H new ATOM 617 N GLU A 41 4.922 2.744 4.819 1.00 0.00 N ATOM 618 CA GLU A 41 4.409 1.391 4.680 1.00 0.00 C ATOM 619 C GLU A 41 5.548 0.423 4.354 1.00 0.00 C ATOM 620 O GLU A 41 6.590 0.833 3.845 1.00 0.00 O ATOM 621 CB GLU A 41 3.314 1.327 3.614 1.00 0.00 C ATOM 622 CG GLU A 41 2.338 2.497 3.759 1.00 0.00 C ATOM 623 CD GLU A 41 0.932 1.999 4.099 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.616 0.863 3.683 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.204 2.765 4.767 1.00 0.00 O ATOM 0 H GLU A 41 4.744 3.352 4.020 1.00 0.00 H new ATOM 0 HA GLU A 41 3.964 1.092 5.629 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.766 1.346 2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.773 0.385 3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.687 3.172 4.540 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.311 3.069 2.832 1.00 0.00 H new ATOM 632 N PRO A 42 5.305 -0.878 4.670 1.00 0.00 N ATOM 633 CA PRO A 42 6.298 -1.908 4.417 1.00 0.00 C ATOM 634 C PRO A 42 6.368 -2.247 2.926 1.00 0.00 C ATOM 635 O PRO A 42 5.360 -2.607 2.320 1.00 0.00 O ATOM 636 CB PRO A 42 5.869 -3.087 5.274 1.00 0.00 C ATOM 637 CG PRO A 42 4.407 -2.845 5.615 1.00 0.00 C ATOM 638 CD PRO A 42 4.083 -1.400 5.274 1.00 0.00 C ATOM 0 HA PRO A 42 7.308 -1.591 4.676 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.994 -4.027 4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.475 -3.154 6.178 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.766 -3.523 5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.224 -3.038 6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.242 -1.335 4.584 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.809 -0.835 6.165 1.00 0.00 H new ATOM 646 N ILE A 43 7.568 -2.119 2.379 1.00 0.00 N ATOM 647 CA ILE A 43 7.783 -2.408 0.971 1.00 0.00 C ATOM 648 C ILE A 43 7.553 -3.899 0.720 1.00 0.00 C ATOM 649 O ILE A 43 7.365 -4.318 -0.421 1.00 0.00 O ATOM 650 CB ILE A 43 9.162 -1.915 0.528 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.275 -2.665 1.263 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.283 -0.399 0.697 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.532 -2.767 0.397 1.00 0.00 C ATOM 0 H ILE A 43 8.401 -1.819 2.885 1.00 0.00 H new ATOM 0 HA ILE A 43 7.064 -1.867 0.356 1.00 0.00 H new ATOM 0 HB ILE A 43 9.276 -2.130 -0.534 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.512 -2.150 2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.931 -3.664 1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.273 -0.075 0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.524 0.096 0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.139 -0.137 1.745 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.307 -3.304 0.943 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.298 -3.303 -0.523 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.888 -1.766 0.153 1.00 0.00 H new ATOM 665 N ARG A 44 7.575 -4.660 1.804 1.00 0.00 N ATOM 666 CA ARG A 44 7.372 -6.096 1.716 1.00 0.00 C ATOM 667 C ARG A 44 6.614 -6.602 2.945 1.00 0.00 C ATOM 668 O ARG A 44 7.190 -6.732 4.024 1.00 0.00 O ATOM 669 CB ARG A 44 8.706 -6.836 1.608 1.00 0.00 C ATOM 670 CG ARG A 44 8.488 -8.346 1.492 1.00 0.00 C ATOM 671 CD ARG A 44 7.558 -8.678 0.324 1.00 0.00 C ATOM 672 NE ARG A 44 8.119 -9.795 -0.469 1.00 0.00 N ATOM 673 CZ ARG A 44 8.162 -11.066 -0.049 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.678 -11.391 1.158 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.689 -12.014 -0.836 1.00 0.00 N ATOM 0 H ARG A 44 7.730 -4.309 2.749 1.00 0.00 H new ATOM 0 HA ARG A 44 6.787 -6.293 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.256 -6.477 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.318 -6.620 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.447 -8.846 1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.063 -8.728 2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.571 -8.948 0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.429 -7.800 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 44 8.496 -9.584 -1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.276 -10.670 1.757 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.711 -12.359 1.477 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.057 -11.768 -1.755 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.722 -12.982 -0.516 1.00 0.00 H new ATOM 689 N LEU A 45 5.333 -6.873 2.741 1.00 0.00 N ATOM 690 CA LEU A 45 4.490 -7.361 3.819 1.00 0.00 C ATOM 691 C LEU A 45 4.732 -8.859 4.011 1.00 0.00 C ATOM 692 O LEU A 45 5.648 -9.425 3.416 1.00 0.00 O ATOM 693 CB LEU A 45 3.026 -7.003 3.558 1.00 0.00 C ATOM 694 CG LEU A 45 2.556 -5.656 4.110 1.00 0.00 C ATOM 695 CD1 LEU A 45 2.805 -4.533 3.102 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.090 -5.722 4.543 1.00 0.00 C ATOM 0 H LEU A 45 4.858 -6.764 1.845 1.00 0.00 H new ATOM 0 HA LEU A 45 4.751 -6.873 4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.857 -7.011 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.400 -7.786 3.984 1.00 0.00 H new ATOM 0 HG LEU A 45 3.145 -5.428 4.999 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.462 -3.587 3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.871 -4.469 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.260 -4.743 2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.781 -4.751 4.931 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.469 -5.984 3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.974 -6.477 5.320 1.00 0.00 H new ATOM 708 N PHE A 46 3.895 -9.460 4.844 1.00 0.00 N ATOM 709 CA PHE A 46 4.007 -10.881 5.122 1.00 0.00 C ATOM 710 C PHE A 46 3.797 -11.707 3.851 1.00 0.00 C ATOM 711 O PHE A 46 2.666 -12.039 3.502 1.00 0.00 O ATOM 712 CB PHE A 46 2.908 -11.228 6.129 1.00 0.00 C ATOM 713 CG PHE A 46 3.343 -11.108 7.591 1.00 0.00 C ATOM 714 CD1 PHE A 46 4.469 -11.739 8.019 1.00 0.00 C ATOM 715 CD2 PHE A 46 2.602 -10.371 8.462 1.00 0.00 C ATOM 716 CE1 PHE A 46 4.872 -11.627 9.376 1.00 0.00 C ATOM 717 CE2 PHE A 46 3.005 -10.260 9.819 1.00 0.00 C ATOM 718 CZ PHE A 46 4.132 -10.891 10.247 1.00 0.00 C ATOM 0 H PHE A 46 3.136 -8.988 5.336 1.00 0.00 H new ATOM 0 HA PHE A 46 5.000 -11.107 5.510 1.00 0.00 H new ATOM 0 HB2 PHE A 46 2.054 -10.572 5.960 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.569 -12.247 5.944 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.056 -12.325 7.327 1.00 0.00 H new ATOM 0 HD2 PHE A 46 1.708 -9.871 8.121 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.767 -12.127 9.716 1.00 0.00 H new ATOM 0 HE2 PHE A 46 2.417 -9.675 10.511 1.00 0.00 H new ATOM 0 HZ PHE A 46 4.439 -10.807 11.279 1.00 0.00 H new ATOM 728 N GLY A 47 4.906 -12.014 3.194 1.00 0.00 N ATOM 729 CA GLY A 47 4.858 -12.794 1.969 1.00 0.00 C ATOM 730 C GLY A 47 4.081 -12.055 0.878 1.00 0.00 C ATOM 731 O GLY A 47 3.097 -12.572 0.352 1.00 0.00 O ATOM 0 H GLY A 47 5.843 -11.737 3.487 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.872 -12.998 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.388 -13.758 2.166 1.00 0.00 H new ATOM 735 N GLU A 48 4.553 -10.856 0.570 1.00 0.00 N ATOM 736 CA GLU A 48 3.916 -10.039 -0.449 1.00 0.00 C ATOM 737 C GLU A 48 4.779 -9.997 -1.712 1.00 0.00 C ATOM 738 O GLU A 48 5.931 -9.570 -1.667 1.00 0.00 O ATOM 739 CB GLU A 48 3.638 -8.628 0.073 1.00 0.00 C ATOM 740 CG GLU A 48 2.150 -8.437 0.373 1.00 0.00 C ATOM 741 CD GLU A 48 1.700 -7.015 0.031 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.567 -6.116 0.089 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.500 -6.859 -0.280 1.00 0.00 O ATOM 0 H GLU A 48 5.370 -10.430 1.009 1.00 0.00 H new ATOM 0 HA GLU A 48 2.957 -10.492 -0.703 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.221 -8.450 0.977 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.961 -7.893 -0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.565 -9.155 -0.201 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.959 -8.639 1.427 1.00 0.00 H new ATOM 750 N THR A 49 4.187 -10.446 -2.809 1.00 0.00 N ATOM 751 CA THR A 49 4.888 -10.465 -4.082 1.00 0.00 C ATOM 752 C THR A 49 4.866 -9.076 -4.723 1.00 0.00 C ATOM 753 O THR A 49 4.033 -8.241 -4.375 1.00 0.00 O ATOM 754 CB THR A 49 4.251 -11.548 -4.956 1.00 0.00 C ATOM 755 OG1 THR A 49 5.211 -11.774 -5.984 1.00 0.00 O ATOM 756 CG2 THR A 49 3.015 -11.044 -5.705 1.00 0.00 C ATOM 0 H THR A 49 3.231 -10.799 -2.843 1.00 0.00 H new ATOM 0 HA THR A 49 5.942 -10.711 -3.950 1.00 0.00 H new ATOM 0 HB THR A 49 3.977 -12.401 -4.335 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.879 -12.464 -6.595 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.602 -11.851 -6.310 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.266 -10.709 -4.987 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.295 -10.213 -6.352 1.00 0.00 H new ATOM 764 N ASP A 50 5.792 -8.872 -5.649 1.00 0.00 N ATOM 765 CA ASP A 50 5.890 -7.599 -6.342 1.00 0.00 C ATOM 766 C ASP A 50 4.484 -7.087 -6.660 1.00 0.00 C ATOM 767 O ASP A 50 4.142 -5.953 -6.328 1.00 0.00 O ATOM 768 CB ASP A 50 6.649 -7.747 -7.662 1.00 0.00 C ATOM 769 CG ASP A 50 8.159 -7.513 -7.569 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.705 -7.757 -6.472 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.732 -7.096 -8.598 1.00 0.00 O ATOM 0 H ASP A 50 6.481 -9.567 -5.935 1.00 0.00 H new ATOM 0 HA ASP A 50 6.424 -6.903 -5.695 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.475 -8.749 -8.053 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.232 -7.046 -8.385 1.00 0.00 H new ATOM 776 N TYR A 51 3.706 -7.948 -7.301 1.00 0.00 N ATOM 777 CA TYR A 51 2.345 -7.597 -7.668 1.00 0.00 C ATOM 778 C TYR A 51 1.535 -7.182 -6.438 1.00 0.00 C ATOM 779 O TYR A 51 0.891 -6.134 -6.439 1.00 0.00 O ATOM 780 CB TYR A 51 1.729 -8.864 -8.265 1.00 0.00 C ATOM 781 CG TYR A 51 0.668 -8.596 -9.334 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.361 -7.712 -9.079 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.740 -9.237 -10.554 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.359 -7.459 -10.085 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.259 -8.985 -11.560 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.259 -8.108 -11.276 1.00 0.00 C ATOM 787 OH TYR A 51 -2.202 -7.870 -12.226 1.00 0.00 O ATOM 0 H TYR A 51 3.993 -8.888 -7.575 1.00 0.00 H new ATOM 0 HA TYR A 51 2.340 -6.760 -8.366 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.523 -9.471 -8.700 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.282 -9.451 -7.463 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.417 -7.210 -8.124 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.546 -9.928 -10.754 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.169 -6.769 -9.898 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.215 -9.481 -12.518 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.003 -8.401 -13.025 1.00 0.00 H new ATOM 797 N ASP A 52 1.594 -8.026 -5.418 1.00 0.00 N ATOM 798 CA ASP A 52 0.874 -7.760 -4.184 1.00 0.00 C ATOM 799 C ASP A 52 1.265 -6.377 -3.659 1.00 0.00 C ATOM 800 O ASP A 52 0.407 -5.519 -3.461 1.00 0.00 O ATOM 801 CB ASP A 52 1.223 -8.791 -3.109 1.00 0.00 C ATOM 802 CG ASP A 52 0.049 -9.644 -2.625 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.987 -9.037 -2.277 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.214 -10.883 -2.614 1.00 0.00 O ATOM 0 H ASP A 52 2.129 -8.894 -5.421 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.193 -7.811 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.997 -9.453 -3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.651 -8.270 -2.253 1.00 0.00 H new ATOM 809 N ALA A 53 2.561 -6.205 -3.447 1.00 0.00 N ATOM 810 CA ALA A 53 3.077 -4.941 -2.948 1.00 0.00 C ATOM 811 C ALA A 53 2.642 -3.813 -3.885 1.00 0.00 C ATOM 812 O ALA A 53 2.212 -2.754 -3.430 1.00 0.00 O ATOM 813 CB ALA A 53 4.598 -5.030 -2.808 1.00 0.00 C ATOM 0 H ALA A 53 3.270 -6.920 -3.612 1.00 0.00 H new ATOM 0 HA ALA A 53 2.671 -4.723 -1.960 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.985 -4.082 -2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.853 -5.827 -2.110 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.041 -5.244 -3.781 1.00 0.00 H new ATOM 819 N PHE A 54 2.770 -4.077 -5.177 1.00 0.00 N ATOM 820 CA PHE A 54 2.396 -3.097 -6.182 1.00 0.00 C ATOM 821 C PHE A 54 0.932 -2.680 -6.024 1.00 0.00 C ATOM 822 O PHE A 54 0.632 -1.496 -5.882 1.00 0.00 O ATOM 823 CB PHE A 54 2.580 -3.763 -7.547 1.00 0.00 C ATOM 824 CG PHE A 54 1.741 -3.137 -8.663 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.927 -1.833 -9.004 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.810 -3.884 -9.315 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.149 -1.252 -10.039 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.032 -3.303 -10.351 1.00 0.00 C ATOM 829 CZ PHE A 54 0.217 -1.999 -10.691 1.00 0.00 C ATOM 0 H PHE A 54 3.128 -4.956 -5.551 1.00 0.00 H new ATOM 0 HA PHE A 54 3.013 -2.204 -6.078 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.633 -3.712 -7.826 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.323 -4.819 -7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.667 -1.240 -8.487 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.662 -4.919 -9.045 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.297 -0.217 -10.309 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.707 -3.897 -10.869 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.376 -1.557 -11.478 1.00 0.00 H new ATOM 839 N GLN A 55 0.060 -3.678 -6.054 1.00 0.00 N ATOM 840 CA GLN A 55 -1.365 -3.430 -5.916 1.00 0.00 C ATOM 841 C GLN A 55 -1.641 -2.604 -4.657 1.00 0.00 C ATOM 842 O GLN A 55 -2.218 -1.521 -4.735 1.00 0.00 O ATOM 843 CB GLN A 55 -2.150 -4.743 -5.893 1.00 0.00 C ATOM 844 CG GLN A 55 -1.978 -5.507 -7.207 1.00 0.00 C ATOM 845 CD GLN A 55 -3.109 -5.181 -8.184 1.00 0.00 C ATOM 846 OE1 GLN A 55 -2.955 -4.411 -9.118 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.252 -5.806 -7.917 1.00 0.00 N ATOM 0 H GLN A 55 0.313 -4.659 -6.172 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.700 -2.859 -6.782 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.809 -5.360 -5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.207 -4.536 -5.724 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.019 -5.251 -7.657 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.962 -6.579 -7.009 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.313 -6.438 -7.119 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.067 -5.653 -8.510 1.00 0.00 H new ATOM 856 N ARG A 56 -1.215 -3.148 -3.526 1.00 0.00 N ATOM 857 CA ARG A 56 -1.409 -2.476 -2.253 1.00 0.00 C ATOM 858 C ARG A 56 -1.191 -0.969 -2.410 1.00 0.00 C ATOM 859 O ARG A 56 -2.096 -0.178 -2.150 1.00 0.00 O ATOM 860 CB ARG A 56 -0.447 -3.016 -1.193 1.00 0.00 C ATOM 861 CG ARG A 56 -0.977 -2.746 0.217 1.00 0.00 C ATOM 862 CD ARG A 56 -0.157 -3.501 1.265 1.00 0.00 C ATOM 863 NE ARG A 56 -0.720 -4.854 1.470 1.00 0.00 N ATOM 864 CZ ARG A 56 -1.903 -5.095 2.050 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.656 -4.076 2.486 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.335 -6.356 2.194 1.00 0.00 N ATOM 0 H ARG A 56 -0.736 -4.047 -3.465 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.432 -2.667 -1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.309 -4.088 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.531 -2.550 -1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.942 -1.676 0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.022 -3.049 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.881 -3.575 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.159 -2.951 2.206 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.173 -5.653 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.328 -3.116 2.376 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.557 -4.260 2.928 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.763 -7.132 1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.236 -6.539 2.636 1.00 0.00 H new ATOM 880 N LEU A 57 0.014 -0.619 -2.835 1.00 0.00 N ATOM 881 CA LEU A 57 0.362 0.778 -3.029 1.00 0.00 C ATOM 882 C LEU A 57 -0.563 1.387 -4.086 1.00 0.00 C ATOM 883 O LEU A 57 -1.164 2.436 -3.859 1.00 0.00 O ATOM 884 CB LEU A 57 1.849 0.919 -3.359 1.00 0.00 C ATOM 885 CG LEU A 57 2.317 2.319 -3.761 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.055 2.580 -5.246 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.679 3.387 -2.870 1.00 0.00 C ATOM 0 H LEU A 57 0.761 -1.279 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 57 0.209 1.340 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.425 0.600 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.088 0.231 -4.170 1.00 0.00 H new ATOM 0 HG LEU A 57 3.395 2.375 -3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.397 3.582 -5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.594 1.846 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.987 2.498 -5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.028 4.373 -3.177 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.594 3.340 -2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.959 3.210 -1.832 1.00 0.00 H new ATOM 899 N ARG A 58 -0.648 0.703 -5.217 1.00 0.00 N ATOM 900 CA ARG A 58 -1.489 1.164 -6.309 1.00 0.00 C ATOM 901 C ARG A 58 -2.863 1.581 -5.781 1.00 0.00 C ATOM 902 O ARG A 58 -3.547 2.396 -6.398 1.00 0.00 O ATOM 903 CB ARG A 58 -1.667 0.071 -7.365 1.00 0.00 C ATOM 904 CG ARG A 58 -1.229 0.567 -8.745 1.00 0.00 C ATOM 905 CD ARG A 58 -2.356 1.342 -9.432 1.00 0.00 C ATOM 906 NE ARG A 58 -2.568 0.819 -10.800 1.00 0.00 N ATOM 907 CZ ARG A 58 -3.299 -0.267 -11.084 1.00 0.00 C ATOM 908 NH1 ARG A 58 -3.892 -0.953 -10.097 1.00 0.00 N ATOM 909 NH2 ARG A 58 -3.438 -0.669 -12.355 1.00 0.00 N ATOM 0 H ARG A 58 -0.148 -0.167 -5.401 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.997 2.021 -6.768 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.083 -0.807 -7.088 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.711 -0.239 -7.400 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.352 1.206 -8.644 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.936 -0.281 -9.364 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.275 1.253 -8.853 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.107 2.402 -9.474 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.130 1.317 -11.575 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.787 -0.648 -9.129 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.449 -1.780 -10.314 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.987 -0.148 -13.107 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.995 -1.496 -12.570 1.00 0.00 H new ATOM 923 N LYS A 59 -3.225 1.005 -4.644 1.00 0.00 N ATOM 924 CA LYS A 59 -4.504 1.307 -4.026 1.00 0.00 C ATOM 925 C LYS A 59 -4.325 2.450 -3.025 1.00 0.00 C ATOM 926 O LYS A 59 -5.215 3.283 -2.863 1.00 0.00 O ATOM 927 CB LYS A 59 -5.116 0.045 -3.414 1.00 0.00 C ATOM 928 CG LYS A 59 -6.281 0.394 -2.487 1.00 0.00 C ATOM 929 CD LYS A 59 -7.400 1.100 -3.254 1.00 0.00 C ATOM 930 CE LYS A 59 -8.427 1.703 -2.294 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.317 2.644 -3.011 1.00 0.00 N ATOM 0 H LYS A 59 -2.654 0.330 -4.135 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.217 1.648 -4.776 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.464 -0.616 -4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.354 -0.499 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.668 -0.515 -2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.928 1.035 -1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.977 1.886 -3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.892 0.392 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.019 0.909 -1.839 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.915 2.223 -1.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.008 3.044 -2.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.750 3.412 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.819 2.138 -3.768 1.00 0.00 H new ATOM 945 N ILE A 60 -3.168 2.453 -2.380 1.00 0.00 N ATOM 946 CA ILE A 60 -2.861 3.480 -1.399 1.00 0.00 C ATOM 947 C ILE A 60 -2.847 4.847 -2.086 1.00 0.00 C ATOM 948 O ILE A 60 -3.420 5.808 -1.575 1.00 0.00 O ATOM 949 CB ILE A 60 -1.560 3.148 -0.665 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.744 1.943 0.259 1.00 0.00 C ATOM 951 CG2 ILE A 60 -1.027 4.370 0.086 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.476 1.678 1.074 1.00 0.00 C ATOM 0 H ILE A 60 -2.432 1.761 -2.517 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.633 3.516 -0.631 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.810 2.873 -1.407 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.583 2.121 0.932 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.991 1.061 -0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.102 4.107 0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.833 5.176 -0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.766 4.699 0.817 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.634 0.816 1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.355 1.476 0.398 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.245 2.552 1.682 1.00 0.00 H new ATOM 964 N GLU A 61 -2.188 4.891 -3.234 1.00 0.00 N ATOM 965 CA GLU A 61 -2.092 6.124 -3.996 1.00 0.00 C ATOM 966 C GLU A 61 -3.486 6.704 -4.245 1.00 0.00 C ATOM 967 O GLU A 61 -3.672 7.919 -4.213 1.00 0.00 O ATOM 968 CB GLU A 61 -1.350 5.898 -5.315 1.00 0.00 C ATOM 969 CG GLU A 61 0.102 5.486 -5.063 1.00 0.00 C ATOM 970 CD GLU A 61 0.922 6.664 -4.532 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.193 7.577 -5.342 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.260 6.624 -3.330 1.00 0.00 O ATOM 0 H GLU A 61 -1.715 4.092 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.518 6.844 -3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.856 5.125 -5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.375 6.810 -5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.132 4.665 -4.346 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.545 5.118 -5.988 1.00 0.00 H new ATOM 979 N ILE A 62 -4.431 5.806 -4.487 1.00 0.00 N ATOM 980 CA ILE A 62 -5.802 6.213 -4.740 1.00 0.00 C ATOM 981 C ILE A 62 -6.389 6.835 -3.471 1.00 0.00 C ATOM 982 O ILE A 62 -6.841 7.978 -3.487 1.00 0.00 O ATOM 983 CB ILE A 62 -6.618 5.038 -5.283 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.989 4.477 -6.560 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.081 5.436 -5.492 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.700 3.197 -7.005 1.00 0.00 C ATOM 0 H ILE A 62 -4.273 4.799 -4.513 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.834 6.979 -5.515 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.604 4.241 -4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.043 5.222 -7.354 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.933 4.270 -6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.639 4.583 -5.878 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.512 5.751 -4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.136 6.258 -6.205 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.233 2.819 -7.915 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.623 2.446 -6.219 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.751 3.413 -7.199 1.00 0.00 H new ATOM 998 N LEU A 63 -6.361 6.054 -2.401 1.00 0.00 N ATOM 999 CA LEU A 63 -6.884 6.513 -1.126 1.00 0.00 C ATOM 1000 C LEU A 63 -6.486 7.975 -0.913 1.00 0.00 C ATOM 1001 O LEU A 63 -7.347 8.849 -0.818 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.435 5.583 0.004 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.314 4.355 0.250 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.462 3.136 0.610 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.378 4.645 1.310 1.00 0.00 C ATOM 0 H LEU A 63 -5.984 5.106 -2.391 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.973 6.475 -1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.422 5.243 -0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.387 6.161 0.927 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.839 4.119 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.110 2.276 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.776 2.917 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.892 3.345 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.989 3.756 1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.893 4.920 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.012 5.466 0.974 1.00 0.00 H new