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 -21:sc= 1.51 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00154 USER MOD Single : A 30 GLN : amide:sc=-0.000177 X(o=-0.00018,f=-0.013) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0.622 K(o=0.62,f=-0.007) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.953 -1.653 -13.650 1.00 0.00 N ATOM 346 CA THR A 26 2.269 -0.321 -14.138 1.00 0.00 C ATOM 347 C THR A 26 3.524 0.216 -13.448 1.00 0.00 C ATOM 348 O THR A 26 4.452 0.676 -14.111 1.00 0.00 O ATOM 349 CB THR A 26 1.037 0.562 -13.932 1.00 0.00 C ATOM 350 OG1 THR A 26 0.594 0.239 -12.616 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.133 0.155 -14.829 1.00 0.00 C ATOM 0 HA THR A 26 2.503 -0.335 -15.203 1.00 0.00 H new ATOM 0 HB THR A 26 1.300 1.602 -14.128 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.947 -0.638 -12.358 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.981 0.814 -14.642 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.165 0.235 -15.874 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.418 -0.874 -14.610 1.00 0.00 H new ATOM 359 N LEU A 27 3.512 0.139 -12.125 1.00 0.00 N ATOM 360 CA LEU A 27 4.638 0.612 -11.338 1.00 0.00 C ATOM 361 C LEU A 27 5.495 -0.583 -10.913 1.00 0.00 C ATOM 362 O LEU A 27 4.968 -1.617 -10.507 1.00 0.00 O ATOM 363 CB LEU A 27 4.151 1.466 -10.166 1.00 0.00 C ATOM 364 CG LEU A 27 2.972 2.396 -10.458 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.270 2.815 -9.165 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.417 3.603 -11.286 1.00 0.00 C ATOM 0 H LEU A 27 2.740 -0.244 -11.579 1.00 0.00 H new ATOM 0 HA LEU A 27 5.274 1.265 -11.936 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.870 0.801 -9.350 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.986 2.071 -9.811 1.00 0.00 H new ATOM 0 HG LEU A 27 2.244 1.847 -11.055 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.436 3.476 -9.401 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.897 1.930 -8.650 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.976 3.339 -8.521 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.560 4.248 -11.479 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.175 4.162 -10.737 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.834 3.261 -12.233 1.00 0.00 H new ATOM 378 N SER A 28 6.803 -0.400 -11.023 1.00 0.00 N ATOM 379 CA SER A 28 7.738 -1.449 -10.655 1.00 0.00 C ATOM 380 C SER A 28 7.973 -1.436 -9.143 1.00 0.00 C ATOM 381 O SER A 28 7.624 -0.470 -8.466 1.00 0.00 O ATOM 382 CB SER A 28 9.065 -1.290 -11.399 1.00 0.00 C ATOM 383 OG SER A 28 9.580 0.035 -11.295 1.00 0.00 O ATOM 0 H SER A 28 7.237 0.459 -11.362 1.00 0.00 H new ATOM 0 HA SER A 28 7.305 -2.408 -10.940 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.793 -1.994 -10.997 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.924 -1.543 -12.450 1.00 0.00 H new ATOM 0 HG SER A 28 10.429 0.095 -11.782 1.00 0.00 H new ATOM 389 N ARG A 29 8.562 -2.519 -8.658 1.00 0.00 N ATOM 390 CA ARG A 29 8.847 -2.644 -7.239 1.00 0.00 C ATOM 391 C ARG A 29 9.285 -1.295 -6.665 1.00 0.00 C ATOM 392 O ARG A 29 8.575 -0.700 -5.856 1.00 0.00 O ATOM 393 CB ARG A 29 9.945 -3.679 -6.987 1.00 0.00 C ATOM 394 CG ARG A 29 10.879 -3.792 -8.193 1.00 0.00 C ATOM 395 CD ARG A 29 10.582 -5.059 -8.999 1.00 0.00 C ATOM 396 NE ARG A 29 10.334 -4.711 -10.416 1.00 0.00 N ATOM 397 CZ ARG A 29 11.261 -4.198 -11.237 1.00 0.00 C ATOM 398 NH1 ARG A 29 12.503 -3.972 -10.787 1.00 0.00 N ATOM 399 NH2 ARG A 29 10.946 -3.913 -12.508 1.00 0.00 N ATOM 0 H ARG A 29 8.850 -3.318 -9.223 1.00 0.00 H new ATOM 0 HA ARG A 29 7.933 -2.973 -6.745 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.518 -3.398 -6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.494 -4.649 -6.779 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.763 -2.915 -8.831 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.915 -3.806 -7.855 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.421 -5.751 -8.927 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.713 -5.569 -8.584 1.00 0.00 H new ATOM 0 HE ARG A 29 9.399 -4.872 -10.791 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.743 -4.190 -9.820 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.209 -3.582 -11.412 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.001 -4.086 -12.850 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.651 -3.523 -13.133 1.00 0.00 H new ATOM 413 N GLN A 30 10.453 -0.851 -7.106 1.00 0.00 N ATOM 414 CA GLN A 30 10.995 0.416 -6.646 1.00 0.00 C ATOM 415 C GLN A 30 9.934 1.515 -6.749 1.00 0.00 C ATOM 416 O GLN A 30 9.713 2.260 -5.796 1.00 0.00 O ATOM 417 CB GLN A 30 12.252 0.793 -7.432 1.00 0.00 C ATOM 418 CG GLN A 30 13.514 0.317 -6.709 1.00 0.00 C ATOM 419 CD GLN A 30 14.716 0.304 -7.654 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.736 -0.376 -8.667 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.716 1.093 -7.269 1.00 0.00 N ATOM 0 H GLN A 30 11.039 -1.347 -7.778 1.00 0.00 H new ATOM 0 HA GLN A 30 11.280 0.309 -5.599 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.210 0.350 -8.427 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.291 1.874 -7.566 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.720 0.971 -5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.352 -0.683 -6.308 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.635 1.636 -6.410 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.563 1.155 -7.833 1.00 0.00 H new ATOM 430 N GLU A 31 9.307 1.580 -7.915 1.00 0.00 N ATOM 431 CA GLU A 31 8.276 2.575 -8.155 1.00 0.00 C ATOM 432 C GLU A 31 7.175 2.463 -7.098 1.00 0.00 C ATOM 433 O GLU A 31 6.467 3.432 -6.829 1.00 0.00 O ATOM 434 CB GLU A 31 7.699 2.438 -9.565 1.00 0.00 C ATOM 435 CG GLU A 31 7.102 3.763 -10.045 1.00 0.00 C ATOM 436 CD GLU A 31 7.046 3.817 -11.573 1.00 0.00 C ATOM 437 OE1 GLU A 31 7.014 2.725 -12.179 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.037 4.951 -12.100 1.00 0.00 O ATOM 0 H GLU A 31 9.493 0.960 -8.703 1.00 0.00 H new ATOM 0 HA GLU A 31 8.728 3.564 -8.078 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.482 2.118 -10.252 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.931 1.665 -9.574 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.099 3.883 -9.636 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.701 4.593 -9.670 1.00 0.00 H new ATOM 445 N VAL A 32 7.064 1.272 -6.528 1.00 0.00 N ATOM 446 CA VAL A 32 6.061 1.021 -5.508 1.00 0.00 C ATOM 447 C VAL A 32 6.683 1.228 -4.125 1.00 0.00 C ATOM 448 O VAL A 32 6.011 1.681 -3.200 1.00 0.00 O ATOM 449 CB VAL A 32 5.466 -0.377 -5.692 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.610 -0.771 -4.487 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.660 -0.463 -6.989 1.00 0.00 C ATOM 0 H VAL A 32 7.653 0.470 -6.754 1.00 0.00 H new ATOM 0 HA VAL A 32 5.236 1.727 -5.603 1.00 0.00 H new ATOM 0 HB VAL A 32 6.291 -1.086 -5.763 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.199 -1.768 -4.643 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.225 -0.769 -3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.795 -0.057 -4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.248 -1.467 -7.096 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.847 0.262 -6.961 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.310 -0.246 -7.836 1.00 0.00 H new ATOM 461 N ILE A 33 7.960 0.888 -4.029 1.00 0.00 N ATOM 462 CA ILE A 33 8.680 1.032 -2.775 1.00 0.00 C ATOM 463 C ILE A 33 8.818 2.518 -2.439 1.00 0.00 C ATOM 464 O ILE A 33 8.718 2.906 -1.276 1.00 0.00 O ATOM 465 CB ILE A 33 10.016 0.288 -2.837 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.802 -1.227 -2.820 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.951 0.748 -1.716 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.066 -1.964 -3.266 1.00 0.00 C ATOM 0 H ILE A 33 8.514 0.513 -4.799 1.00 0.00 H new ATOM 0 HA ILE A 33 8.122 0.571 -1.960 1.00 0.00 H new ATOM 0 HB ILE A 33 10.500 0.533 -3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.525 -1.548 -1.816 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.973 -1.488 -3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.893 0.204 -1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.141 1.817 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.486 0.551 -0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.887 -3.039 -3.245 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.326 -1.659 -4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.887 -1.720 -2.592 1.00 0.00 H new ATOM 480 N ARG A 34 9.046 3.308 -3.477 1.00 0.00 N ATOM 481 CA ARG A 34 9.199 4.743 -3.306 1.00 0.00 C ATOM 482 C ARG A 34 8.022 5.311 -2.510 1.00 0.00 C ATOM 483 O ARG A 34 8.195 5.767 -1.380 1.00 0.00 O ATOM 484 CB ARG A 34 9.281 5.454 -4.658 1.00 0.00 C ATOM 485 CG ARG A 34 10.677 6.035 -4.889 1.00 0.00 C ATOM 486 CD ARG A 34 10.710 6.898 -6.152 1.00 0.00 C ATOM 487 NE ARG A 34 12.099 7.322 -6.439 1.00 0.00 N ATOM 488 CZ ARG A 34 12.421 8.343 -7.244 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.457 9.051 -7.847 1.00 0.00 N ATOM 490 NH2 ARG A 34 13.709 8.656 -7.447 1.00 0.00 N ATOM 0 H ARG A 34 9.129 2.982 -4.440 1.00 0.00 H new ATOM 0 HA ARG A 34 10.128 4.914 -2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.038 4.753 -5.457 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.540 6.252 -4.698 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.973 6.634 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.401 5.225 -4.978 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.310 6.337 -6.997 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.073 7.773 -6.021 1.00 0.00 H new ATOM 0 HE ARG A 34 12.858 6.804 -5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.477 8.813 -7.693 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.703 9.828 -8.460 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.443 8.117 -6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.954 9.433 -8.060 1.00 0.00 H new ATOM 504 N ARG A 35 6.852 5.265 -3.130 1.00 0.00 N ATOM 505 CA ARG A 35 5.647 5.769 -2.493 1.00 0.00 C ATOM 506 C ARG A 35 5.472 5.135 -1.112 1.00 0.00 C ATOM 507 O ARG A 35 5.433 5.837 -0.103 1.00 0.00 O ATOM 508 CB ARG A 35 4.410 5.473 -3.343 1.00 0.00 C ATOM 509 CG ARG A 35 4.394 6.337 -4.606 1.00 0.00 C ATOM 510 CD ARG A 35 4.811 5.523 -5.832 1.00 0.00 C ATOM 511 NE ARG A 35 4.599 6.318 -7.063 1.00 0.00 N ATOM 512 CZ ARG A 35 3.412 6.467 -7.666 1.00 0.00 C ATOM 513 NH1 ARG A 35 2.323 5.878 -7.156 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.315 7.207 -8.779 1.00 0.00 N ATOM 0 H ARG A 35 6.713 4.886 -4.067 1.00 0.00 H new ATOM 0 HA ARG A 35 5.753 6.849 -2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.398 4.419 -3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.509 5.660 -2.758 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.395 6.746 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.069 7.184 -4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.860 5.237 -5.750 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.232 4.601 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 35 5.407 6.781 -7.478 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.397 5.316 -6.308 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.419 5.992 -7.615 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.145 7.656 -9.167 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.412 7.321 -9.239 1.00 0.00 H new ATOM 528 N LEU A 36 5.371 3.814 -1.111 1.00 0.00 N ATOM 529 CA LEU A 36 5.201 3.077 0.130 1.00 0.00 C ATOM 530 C LEU A 36 6.093 3.693 1.210 1.00 0.00 C ATOM 531 O LEU A 36 5.596 4.267 2.178 1.00 0.00 O ATOM 532 CB LEU A 36 5.449 1.584 -0.095 1.00 0.00 C ATOM 533 CG LEU A 36 4.419 0.857 -0.961 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.931 -0.524 -1.378 1.00 0.00 C ATOM 535 CD2 LEU A 36 3.065 0.777 -0.254 1.00 0.00 C ATOM 0 H LEU A 36 5.404 3.235 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 36 4.172 3.156 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.430 1.464 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.490 1.092 0.877 1.00 0.00 H new ATOM 0 HG LEU A 36 4.271 1.435 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.180 -1.020 -1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.852 -0.413 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.126 -1.124 -0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.352 0.255 -0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.176 0.235 0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.701 1.784 -0.050 1.00 0.00 H new ATOM 547 N ARG A 37 7.395 3.552 1.009 1.00 0.00 N ATOM 548 CA ARG A 37 8.361 4.087 1.953 1.00 0.00 C ATOM 549 C ARG A 37 7.939 5.486 2.408 1.00 0.00 C ATOM 550 O ARG A 37 7.853 5.753 3.605 1.00 0.00 O ATOM 551 CB ARG A 37 9.757 4.159 1.332 1.00 0.00 C ATOM 552 CG ARG A 37 10.564 2.899 1.651 1.00 0.00 C ATOM 553 CD ARG A 37 12.063 3.205 1.695 1.00 0.00 C ATOM 554 NE ARG A 37 12.807 2.021 2.181 1.00 0.00 N ATOM 555 CZ ARG A 37 14.102 2.037 2.526 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.803 3.176 2.442 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.694 0.915 2.956 1.00 0.00 N ATOM 0 H ARG A 37 7.804 3.075 0.206 1.00 0.00 H new ATOM 0 HA ARG A 37 8.393 3.416 2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.673 4.278 0.252 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.282 5.037 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.244 2.491 2.610 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.367 2.136 0.898 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.415 3.484 0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.250 4.056 2.350 1.00 0.00 H new ATOM 0 HE ARG A 37 12.303 1.138 2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.351 4.030 2.116 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.789 3.189 2.704 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.159 0.049 3.021 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.680 0.927 3.219 1.00 0.00 H new ATOM 571 N GLU A 38 7.689 6.341 1.428 1.00 0.00 N ATOM 572 CA GLU A 38 7.279 7.706 1.712 1.00 0.00 C ATOM 573 C GLU A 38 5.991 7.712 2.537 1.00 0.00 C ATOM 574 O GLU A 38 5.798 8.579 3.388 1.00 0.00 O ATOM 575 CB GLU A 38 7.106 8.507 0.420 1.00 0.00 C ATOM 576 CG GLU A 38 8.239 9.522 0.249 1.00 0.00 C ATOM 577 CD GLU A 38 7.908 10.837 0.957 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.915 10.826 2.207 1.00 0.00 O ATOM 579 OE2 GLU A 38 7.655 11.824 0.233 1.00 0.00 O ATOM 0 H GLU A 38 7.762 6.115 0.436 1.00 0.00 H new ATOM 0 HA GLU A 38 8.064 8.186 2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.088 7.829 -0.433 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.147 9.026 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.164 9.111 0.652 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.408 9.708 -0.812 1.00 0.00 H new ATOM 586 N ARG A 39 5.141 6.735 2.256 1.00 0.00 N ATOM 587 CA ARG A 39 3.876 6.617 2.962 1.00 0.00 C ATOM 588 C ARG A 39 4.075 5.881 4.289 1.00 0.00 C ATOM 589 O ARG A 39 3.147 5.774 5.088 1.00 0.00 O ATOM 590 CB ARG A 39 2.844 5.865 2.120 1.00 0.00 C ATOM 591 CG ARG A 39 2.780 6.429 0.699 1.00 0.00 C ATOM 592 CD ARG A 39 1.334 6.717 0.288 1.00 0.00 C ATOM 593 NE ARG A 39 1.223 8.094 -0.242 1.00 0.00 N ATOM 594 CZ ARG A 39 1.082 9.185 0.524 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.033 9.065 1.858 1.00 0.00 N ATOM 596 NH2 ARG A 39 0.989 10.395 -0.043 1.00 0.00 N ATOM 0 H ARG A 39 5.303 6.018 1.549 1.00 0.00 H new ATOM 0 HA ARG A 39 3.508 7.625 3.153 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.101 4.806 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.863 5.939 2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.368 7.345 0.641 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.226 5.719 0.002 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.013 6.001 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.672 6.594 1.145 1.00 0.00 H new ATOM 0 HE ARG A 39 1.256 8.221 -1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.103 8.144 2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.926 9.895 2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.025 10.487 -1.058 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.882 11.225 0.540 1.00 0.00 H new ATOM 610 N GLY A 40 5.292 5.394 4.482 1.00 0.00 N ATOM 611 CA GLY A 40 5.625 4.672 5.698 1.00 0.00 C ATOM 612 C GLY A 40 5.114 3.231 5.637 1.00 0.00 C ATOM 613 O GLY A 40 5.148 2.514 6.635 1.00 0.00 O ATOM 0 H GLY A 40 6.060 5.485 3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.706 4.673 5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.189 5.180 6.558 1.00 0.00 H new ATOM 617 N GLU A 41 4.653 2.850 4.454 1.00 0.00 N ATOM 618 CA GLU A 41 4.136 1.507 4.250 1.00 0.00 C ATOM 619 C GLU A 41 5.288 0.510 4.110 1.00 0.00 C ATOM 620 O GLU A 41 6.401 0.889 3.748 1.00 0.00 O ATOM 621 CB GLU A 41 3.215 1.455 3.029 1.00 0.00 C ATOM 622 CG GLU A 41 2.097 2.493 3.141 1.00 0.00 C ATOM 623 CD GLU A 41 0.790 1.845 3.604 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.874 0.719 4.139 1.00 0.00 O ATOM 625 OE2 GLU A 41 -0.263 2.490 3.411 1.00 0.00 O ATOM 0 H GLU A 41 4.627 3.447 3.628 1.00 0.00 H new ATOM 0 HA GLU A 41 3.545 1.229 5.123 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.795 1.636 2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.783 0.458 2.937 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.389 3.273 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.946 2.975 2.175 1.00 0.00 H new ATOM 632 N PRO A 42 4.974 -0.778 4.414 1.00 0.00 N ATOM 633 CA PRO A 42 5.970 -1.832 4.326 1.00 0.00 C ATOM 634 C PRO A 42 6.245 -2.206 2.868 1.00 0.00 C ATOM 635 O PRO A 42 5.346 -2.654 2.158 1.00 0.00 O ATOM 636 CB PRO A 42 5.397 -2.983 5.136 1.00 0.00 C ATOM 637 CG PRO A 42 3.908 -2.705 5.259 1.00 0.00 C ATOM 638 CD PRO A 42 3.667 -1.262 4.846 1.00 0.00 C ATOM 0 HA PRO A 42 6.940 -1.528 4.721 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.577 -3.937 4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.866 -3.041 6.118 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.339 -3.384 4.624 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.572 -2.870 6.283 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.935 -1.197 4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.281 -0.671 5.677 1.00 0.00 H new ATOM 646 N ILE A 43 7.492 -2.008 2.465 1.00 0.00 N ATOM 647 CA ILE A 43 7.897 -2.319 1.104 1.00 0.00 C ATOM 648 C ILE A 43 7.556 -3.779 0.796 1.00 0.00 C ATOM 649 O ILE A 43 7.074 -4.091 -0.291 1.00 0.00 O ATOM 650 CB ILE A 43 9.372 -1.975 0.893 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.236 -2.546 2.019 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.565 -0.465 0.731 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.225 -3.581 1.481 1.00 0.00 C ATOM 0 H ILE A 43 8.235 -1.636 3.057 1.00 0.00 H new ATOM 0 HA ILE A 43 7.345 -1.705 0.392 1.00 0.00 H new ATOM 0 HB ILE A 43 9.702 -2.443 -0.034 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.780 -1.739 2.510 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.598 -3.006 2.774 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.623 -0.247 0.582 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.998 -0.116 -0.132 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.212 0.045 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.827 -3.971 2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 43 10.677 -4.399 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.877 -3.112 0.744 1.00 0.00 H new ATOM 665 N ARG A 44 7.819 -4.633 1.774 1.00 0.00 N ATOM 666 CA ARG A 44 7.546 -6.052 1.621 1.00 0.00 C ATOM 667 C ARG A 44 6.869 -6.601 2.878 1.00 0.00 C ATOM 668 O ARG A 44 7.477 -6.646 3.946 1.00 0.00 O ATOM 669 CB ARG A 44 8.834 -6.836 1.361 1.00 0.00 C ATOM 670 CG ARG A 44 8.542 -8.327 1.181 1.00 0.00 C ATOM 671 CD ARG A 44 7.654 -8.568 -0.042 1.00 0.00 C ATOM 672 NE ARG A 44 8.025 -9.844 -0.693 1.00 0.00 N ATOM 673 CZ ARG A 44 9.164 -10.037 -1.372 1.00 0.00 C ATOM 674 NH1 ARG A 44 10.050 -9.040 -1.491 1.00 0.00 N ATOM 675 NH2 ARG A 44 9.417 -11.229 -1.930 1.00 0.00 N ATOM 0 H ARG A 44 8.218 -4.370 2.675 1.00 0.00 H new ATOM 0 HA ARG A 44 6.882 -6.171 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.326 -6.448 0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.524 -6.695 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.478 -8.874 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.051 -8.716 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.607 -8.595 0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.762 -7.745 -0.748 1.00 0.00 H new ATOM 0 HE ARG A 44 7.373 -10.625 -0.620 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.858 -8.133 -1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.917 -9.187 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.743 -11.989 -1.838 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.284 -11.376 -2.447 1.00 0.00 H new ATOM 689 N LEU A 45 5.618 -7.005 2.709 1.00 0.00 N ATOM 690 CA LEU A 45 4.851 -7.549 3.816 1.00 0.00 C ATOM 691 C LEU A 45 5.350 -8.960 4.132 1.00 0.00 C ATOM 692 O LEU A 45 6.365 -9.399 3.593 1.00 0.00 O ATOM 693 CB LEU A 45 3.352 -7.479 3.516 1.00 0.00 C ATOM 694 CG LEU A 45 2.639 -6.199 3.955 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.510 -5.840 2.986 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.140 -6.317 5.397 1.00 0.00 C ATOM 0 H LEU A 45 5.117 -6.966 1.821 1.00 0.00 H new ATOM 0 HA LEU A 45 5.001 -6.949 4.714 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.211 -7.600 2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.865 -8.326 3.999 1.00 0.00 H new ATOM 0 HG LEU A 45 3.359 -5.381 3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.020 -4.926 3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.922 -5.686 1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.783 -6.652 2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.637 -5.394 5.685 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.441 -7.150 5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.986 -6.491 6.062 1.00 0.00 H new ATOM 708 N PHE A 46 4.614 -9.632 5.005 1.00 0.00 N ATOM 709 CA PHE A 46 4.969 -10.985 5.399 1.00 0.00 C ATOM 710 C PHE A 46 4.245 -12.017 4.532 1.00 0.00 C ATOM 711 O PHE A 46 3.283 -12.641 4.976 1.00 0.00 O ATOM 712 CB PHE A 46 4.526 -11.158 6.853 1.00 0.00 C ATOM 713 CG PHE A 46 5.364 -12.166 7.643 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.415 -13.466 7.247 1.00 0.00 C ATOM 715 CD2 PHE A 46 6.057 -11.762 8.741 1.00 0.00 C ATOM 716 CE1 PHE A 46 6.192 -14.402 7.979 1.00 0.00 C ATOM 717 CE2 PHE A 46 6.834 -12.698 9.474 1.00 0.00 C ATOM 718 CZ PHE A 46 6.885 -13.998 9.078 1.00 0.00 C ATOM 0 H PHE A 46 3.773 -9.265 5.451 1.00 0.00 H new ATOM 0 HA PHE A 46 6.042 -11.138 5.279 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.572 -10.191 7.354 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.483 -11.476 6.869 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.864 -13.787 6.375 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.017 -10.730 9.056 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.233 -15.434 7.664 1.00 0.00 H new ATOM 0 HE2 PHE A 46 7.384 -12.377 10.346 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.476 -14.710 9.636 1.00 0.00 H new ATOM 728 N GLY A 47 4.736 -12.164 3.310 1.00 0.00 N ATOM 729 CA GLY A 47 4.148 -13.109 2.376 1.00 0.00 C ATOM 730 C GLY A 47 3.509 -12.384 1.190 1.00 0.00 C ATOM 731 O GLY A 47 2.364 -12.656 0.835 1.00 0.00 O ATOM 0 H GLY A 47 5.534 -11.644 2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.915 -13.795 2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.396 -13.710 2.887 1.00 0.00 H new ATOM 735 N GLU A 48 4.279 -11.474 0.610 1.00 0.00 N ATOM 736 CA GLU A 48 3.803 -10.707 -0.528 1.00 0.00 C ATOM 737 C GLU A 48 4.701 -10.949 -1.743 1.00 0.00 C ATOM 738 O GLU A 48 5.710 -11.645 -1.645 1.00 0.00 O ATOM 739 CB GLU A 48 3.725 -9.217 -0.192 1.00 0.00 C ATOM 740 CG GLU A 48 2.284 -8.795 0.099 1.00 0.00 C ATOM 741 CD GLU A 48 2.055 -7.329 -0.277 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.934 -6.779 -0.975 1.00 0.00 O ATOM 743 OE2 GLU A 48 1.007 -6.793 0.142 1.00 0.00 O ATOM 0 H GLU A 48 5.229 -11.251 0.907 1.00 0.00 H new ATOM 0 HA GLU A 48 2.795 -11.043 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.352 -9.002 0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.118 -8.632 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.596 -9.429 -0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.065 -8.941 1.157 1.00 0.00 H new ATOM 750 N THR A 49 4.301 -10.360 -2.861 1.00 0.00 N ATOM 751 CA THR A 49 5.057 -10.503 -4.094 1.00 0.00 C ATOM 752 C THR A 49 5.313 -9.133 -4.724 1.00 0.00 C ATOM 753 O THR A 49 5.088 -8.102 -4.090 1.00 0.00 O ATOM 754 CB THR A 49 4.290 -11.459 -5.010 1.00 0.00 C ATOM 755 OG1 THR A 49 2.924 -11.101 -4.821 1.00 0.00 O ATOM 756 CG2 THR A 49 4.364 -12.911 -4.534 1.00 0.00 C ATOM 0 H THR A 49 3.463 -9.783 -2.939 1.00 0.00 H new ATOM 0 HA THR A 49 6.043 -10.929 -3.907 1.00 0.00 H new ATOM 0 HB THR A 49 4.687 -11.388 -6.022 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.356 -11.671 -5.380 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.804 -13.547 -5.219 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.405 -13.233 -4.509 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.936 -12.988 -3.534 1.00 0.00 H new ATOM 764 N ASP A 50 5.781 -9.165 -5.963 1.00 0.00 N ATOM 765 CA ASP A 50 6.071 -7.938 -6.685 1.00 0.00 C ATOM 766 C ASP A 50 4.760 -7.309 -7.161 1.00 0.00 C ATOM 767 O ASP A 50 4.696 -6.105 -7.404 1.00 0.00 O ATOM 768 CB ASP A 50 6.936 -8.215 -7.916 1.00 0.00 C ATOM 769 CG ASP A 50 8.397 -8.555 -7.616 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.975 -7.862 -6.752 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.903 -9.501 -8.259 1.00 0.00 O ATOM 0 H ASP A 50 5.967 -10.021 -6.485 1.00 0.00 H new ATOM 0 HA ASP A 50 6.606 -7.269 -6.011 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.494 -9.040 -8.474 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.908 -7.340 -8.565 1.00 0.00 H new ATOM 776 N TYR A 51 3.745 -8.153 -7.279 1.00 0.00 N ATOM 777 CA TYR A 51 2.438 -7.695 -7.721 1.00 0.00 C ATOM 778 C TYR A 51 1.559 -7.312 -6.529 1.00 0.00 C ATOM 779 O TYR A 51 0.805 -6.343 -6.595 1.00 0.00 O ATOM 780 CB TYR A 51 1.801 -8.879 -8.450 1.00 0.00 C ATOM 781 CG TYR A 51 0.883 -8.477 -9.606 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.154 -7.592 -9.388 1.00 0.00 C ATOM 783 CD2 TYR A 51 1.092 -8.999 -10.867 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.018 -7.214 -10.476 1.00 0.00 C ATOM 785 CE2 TYR A 51 0.227 -8.621 -11.955 1.00 0.00 C ATOM 786 CZ TYR A 51 -0.785 -7.747 -11.706 1.00 0.00 C ATOM 787 OH TYR A 51 -1.601 -7.389 -12.733 1.00 0.00 O ATOM 0 H TYR A 51 3.801 -9.151 -7.076 1.00 0.00 H new ATOM 0 HA TYR A 51 2.535 -6.815 -8.357 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.591 -9.524 -8.835 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.229 -9.469 -7.734 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.317 -7.183 -8.402 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.904 -9.691 -11.038 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.833 -6.523 -10.319 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.379 -9.022 -12.946 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.316 -7.846 -13.552 1.00 0.00 H new ATOM 797 N ASP A 52 1.685 -8.095 -5.466 1.00 0.00 N ATOM 798 CA ASP A 52 0.911 -7.850 -4.261 1.00 0.00 C ATOM 799 C ASP A 52 1.276 -6.476 -3.696 1.00 0.00 C ATOM 800 O ASP A 52 0.398 -5.662 -3.415 1.00 0.00 O ATOM 801 CB ASP A 52 1.214 -8.899 -3.189 1.00 0.00 C ATOM 802 CG ASP A 52 0.036 -9.255 -2.282 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.589 -8.305 -1.763 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.214 -10.470 -2.127 1.00 0.00 O ATOM 0 H ASP A 52 2.311 -8.899 -5.415 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.146 -7.898 -4.523 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.563 -9.808 -3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.034 -8.537 -2.569 1.00 0.00 H new ATOM 809 N ALA A 53 2.575 -6.260 -3.545 1.00 0.00 N ATOM 810 CA ALA A 53 3.068 -4.999 -3.017 1.00 0.00 C ATOM 811 C ALA A 53 2.643 -3.862 -3.948 1.00 0.00 C ATOM 812 O ALA A 53 2.301 -2.773 -3.488 1.00 0.00 O ATOM 813 CB ALA A 53 4.586 -5.076 -2.846 1.00 0.00 C ATOM 0 H ALA A 53 3.301 -6.937 -3.779 1.00 0.00 H new ATOM 0 HA ALA A 53 2.639 -4.799 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.956 -4.130 -2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.834 -5.881 -2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.051 -5.272 -3.812 1.00 0.00 H new ATOM 819 N PHE A 54 2.677 -4.153 -5.240 1.00 0.00 N ATOM 820 CA PHE A 54 2.300 -3.168 -6.239 1.00 0.00 C ATOM 821 C PHE A 54 0.842 -2.737 -6.062 1.00 0.00 C ATOM 822 O PHE A 54 0.565 -1.573 -5.778 1.00 0.00 O ATOM 823 CB PHE A 54 2.460 -3.834 -7.607 1.00 0.00 C ATOM 824 CG PHE A 54 1.647 -3.171 -8.721 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.694 -1.822 -8.886 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.879 -3.931 -9.547 1.00 0.00 C ATOM 827 CE1 PHE A 54 0.939 -1.207 -9.920 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.124 -3.316 -10.581 1.00 0.00 C ATOM 829 CZ PHE A 54 0.171 -1.967 -10.746 1.00 0.00 C ATOM 0 H PHE A 54 2.960 -5.057 -5.618 1.00 0.00 H new ATOM 0 HA PHE A 54 2.927 -2.282 -6.142 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.514 -3.822 -7.884 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.163 -4.880 -7.528 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.305 -1.219 -8.231 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.843 -5.003 -9.417 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.975 -0.135 -10.050 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.487 -3.919 -11.236 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.402 -1.499 -11.533 1.00 0.00 H new ATOM 839 N GLN A 55 -0.051 -3.700 -6.238 1.00 0.00 N ATOM 840 CA GLN A 55 -1.473 -3.435 -6.101 1.00 0.00 C ATOM 841 C GLN A 55 -1.752 -2.700 -4.788 1.00 0.00 C ATOM 842 O GLN A 55 -2.646 -1.858 -4.722 1.00 0.00 O ATOM 843 CB GLN A 55 -2.282 -4.731 -6.187 1.00 0.00 C ATOM 844 CG GLN A 55 -2.066 -5.424 -7.533 1.00 0.00 C ATOM 845 CD GLN A 55 -3.146 -5.020 -8.539 1.00 0.00 C ATOM 846 OE1 GLN A 55 -4.254 -5.531 -8.537 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.763 -4.076 -9.394 1.00 0.00 N ATOM 0 H GLN A 55 0.183 -4.664 -6.474 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.785 -2.795 -6.926 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.990 -5.401 -5.378 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.341 -4.512 -6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.083 -5.164 -7.926 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.079 -6.505 -7.395 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.820 -3.691 -9.340 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.412 -3.737 -10.104 1.00 0.00 H new ATOM 856 N ARG A 56 -0.970 -3.046 -3.776 1.00 0.00 N ATOM 857 CA ARG A 56 -1.122 -2.429 -2.469 1.00 0.00 C ATOM 858 C ARG A 56 -0.965 -0.911 -2.577 1.00 0.00 C ATOM 859 O ARG A 56 -1.890 -0.164 -2.264 1.00 0.00 O ATOM 860 CB ARG A 56 -0.090 -2.974 -1.480 1.00 0.00 C ATOM 861 CG ARG A 56 -0.553 -2.770 -0.036 1.00 0.00 C ATOM 862 CD ARG A 56 0.075 -3.811 0.893 1.00 0.00 C ATOM 863 NE ARG A 56 -0.810 -4.993 1.000 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.019 -4.977 1.576 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.496 -3.840 2.101 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.752 -6.097 1.627 1.00 0.00 N ATOM 0 H ARG A 56 -0.230 -3.745 -3.834 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.120 -2.668 -2.103 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.073 -4.035 -1.667 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.866 -2.473 -1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.282 -1.768 0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.640 -2.840 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.051 -4.110 0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.239 -3.378 1.880 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.478 -5.875 0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.938 -2.987 2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.417 -3.828 2.540 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.389 -6.962 1.227 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.673 -6.084 2.066 1.00 0.00 H new ATOM 880 N LEU A 57 0.215 -0.501 -3.020 1.00 0.00 N ATOM 881 CA LEU A 57 0.505 0.915 -3.173 1.00 0.00 C ATOM 882 C LEU A 57 -0.484 1.530 -4.165 1.00 0.00 C ATOM 883 O LEU A 57 -1.113 2.545 -3.871 1.00 0.00 O ATOM 884 CB LEU A 57 1.972 1.122 -3.558 1.00 0.00 C ATOM 885 CG LEU A 57 2.378 2.556 -3.904 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.065 2.876 -5.367 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.728 3.556 -2.946 1.00 0.00 C ATOM 0 H LEU A 57 0.981 -1.124 -3.278 1.00 0.00 H new ATOM 0 HA LEU A 57 0.371 1.436 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.596 0.778 -2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.196 0.485 -4.414 1.00 0.00 H new ATOM 0 HG LEU A 57 3.457 2.646 -3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.363 3.901 -5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.613 2.192 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.995 2.764 -5.543 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.033 4.568 -3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.643 3.474 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.044 3.340 -1.925 1.00 0.00 H new ATOM 899 N ARG A 58 -0.590 0.889 -5.320 1.00 0.00 N ATOM 900 CA ARG A 58 -1.492 1.361 -6.357 1.00 0.00 C ATOM 901 C ARG A 58 -2.856 1.708 -5.757 1.00 0.00 C ATOM 902 O ARG A 58 -3.597 2.514 -6.316 1.00 0.00 O ATOM 903 CB ARG A 58 -1.677 0.305 -7.449 1.00 0.00 C ATOM 904 CG ARG A 58 -1.297 0.863 -8.821 1.00 0.00 C ATOM 905 CD ARG A 58 -2.467 1.626 -9.446 1.00 0.00 C ATOM 906 NE ARG A 58 -3.497 0.674 -9.919 1.00 0.00 N ATOM 907 CZ ARG A 58 -4.634 1.039 -10.526 1.00 0.00 C ATOM 908 NH1 ARG A 58 -4.894 2.336 -10.738 1.00 0.00 N ATOM 909 NH2 ARG A 58 -5.511 0.106 -10.922 1.00 0.00 N ATOM 0 H ARG A 58 -0.066 0.047 -5.560 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.049 2.253 -6.801 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.063 -0.567 -7.224 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.714 -0.031 -7.463 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.437 1.526 -8.723 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.997 0.047 -9.479 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.899 2.308 -8.714 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.112 2.234 -10.278 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.331 -0.322 -9.774 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.226 3.046 -10.437 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.760 2.614 -11.200 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.313 -0.881 -10.761 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.377 0.383 -11.384 1.00 0.00 H new ATOM 923 N LYS A 59 -3.146 1.081 -4.626 1.00 0.00 N ATOM 924 CA LYS A 59 -4.408 1.314 -3.944 1.00 0.00 C ATOM 925 C LYS A 59 -4.226 2.427 -2.910 1.00 0.00 C ATOM 926 O LYS A 59 -5.134 3.226 -2.687 1.00 0.00 O ATOM 927 CB LYS A 59 -4.946 0.009 -3.354 1.00 0.00 C ATOM 928 CG LYS A 59 -6.078 0.281 -2.361 1.00 0.00 C ATOM 929 CD LYS A 59 -7.250 0.988 -3.046 1.00 0.00 C ATOM 930 CE LYS A 59 -8.499 0.105 -3.044 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.498 0.618 -4.008 1.00 0.00 N ATOM 0 H LYS A 59 -2.529 0.412 -4.165 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.166 1.655 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.308 -0.635 -4.156 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.140 -0.528 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.419 -0.659 -1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.707 0.895 -1.541 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.463 1.926 -2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.979 1.239 -4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.228 -0.919 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.931 0.078 -2.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.340 0.007 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -9.769 1.587 -3.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.088 0.621 -4.964 1.00 0.00 H new ATOM 945 N ILE A 60 -3.047 2.442 -2.305 1.00 0.00 N ATOM 946 CA ILE A 60 -2.735 3.444 -1.300 1.00 0.00 C ATOM 947 C ILE A 60 -2.787 4.834 -1.938 1.00 0.00 C ATOM 948 O ILE A 60 -3.368 5.759 -1.372 1.00 0.00 O ATOM 949 CB ILE A 60 -1.399 3.127 -0.625 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.492 1.841 0.198 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.915 4.311 0.215 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.121 1.442 0.748 1.00 0.00 C ATOM 0 H ILE A 60 -2.297 1.777 -2.491 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.480 3.430 -0.504 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.655 2.958 -1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.191 1.982 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.888 1.036 -0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.036 4.060 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.784 5.183 -0.426 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.652 4.535 0.986 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.215 0.525 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.569 1.278 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.261 2.239 1.387 1.00 0.00 H new ATOM 964 N GLU A 61 -2.173 4.937 -3.107 1.00 0.00 N ATOM 965 CA GLU A 61 -2.143 6.198 -3.828 1.00 0.00 C ATOM 966 C GLU A 61 -3.556 6.767 -3.963 1.00 0.00 C ATOM 967 O GLU A 61 -3.752 7.979 -3.881 1.00 0.00 O ATOM 968 CB GLU A 61 -1.486 6.030 -5.200 1.00 0.00 C ATOM 969 CG GLU A 61 0.004 5.712 -5.059 1.00 0.00 C ATOM 970 CD GLU A 61 0.788 6.944 -4.603 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.855 7.902 -5.404 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.301 6.901 -3.465 1.00 0.00 O ATOM 0 H GLU A 61 -1.692 4.168 -3.573 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.541 6.905 -3.257 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.982 5.230 -5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.613 6.943 -5.782 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.140 4.904 -4.341 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.396 5.360 -6.013 1.00 0.00 H new ATOM 979 N ILE A 62 -4.506 5.865 -4.167 1.00 0.00 N ATOM 980 CA ILE A 62 -5.896 6.262 -4.314 1.00 0.00 C ATOM 981 C ILE A 62 -6.378 6.906 -3.012 1.00 0.00 C ATOM 982 O ILE A 62 -6.781 8.068 -3.003 1.00 0.00 O ATOM 983 CB ILE A 62 -6.747 5.074 -4.764 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.189 4.454 -6.047 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.216 5.477 -4.914 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.831 3.092 -6.322 1.00 0.00 C ATOM 0 H ILE A 62 -4.340 4.861 -4.234 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.997 7.012 -5.098 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.701 4.308 -3.990 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.372 5.123 -6.888 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.108 4.340 -5.960 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.799 4.614 -5.235 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.595 5.835 -3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.302 6.270 -5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.417 2.673 -7.239 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.625 2.418 -5.490 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.909 3.213 -6.433 1.00 0.00 H new ATOM 998 N LEU A 63 -6.321 6.123 -1.945 1.00 0.00 N ATOM 999 CA LEU A 63 -6.747 6.602 -0.642 1.00 0.00 C ATOM 1000 C LEU A 63 -6.190 8.009 -0.413 1.00 0.00 C ATOM 1001 O LEU A 63 -6.875 9.000 -0.659 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.360 5.602 0.450 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.103 4.265 0.429 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.299 3.180 1.147 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.512 4.413 1.008 1.00 0.00 C ATOM 0 H LEU A 63 -5.986 5.160 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.834 6.678 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.291 5.402 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.525 6.071 1.420 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.212 3.950 -0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.850 2.240 1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.336 3.053 0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.137 3.473 2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.019 3.449 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.447 4.761 2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.075 5.135 0.416 1.00 0.00 H new