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 -27:sc= 0.488 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00933 X(o=-0.0093,f=0) 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= -0.16 X(o=-0.16,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.881 -0.150 -13.830 1.00 0.00 N ATOM 346 CA THR A 26 2.355 1.173 -14.196 1.00 0.00 C ATOM 347 C THR A 26 3.540 1.578 -13.317 1.00 0.00 C ATOM 348 O THR A 26 4.531 2.112 -13.812 1.00 0.00 O ATOM 349 CB THR A 26 1.173 2.141 -14.106 1.00 0.00 C ATOM 350 OG1 THR A 26 0.625 1.900 -12.813 1.00 0.00 O ATOM 351 CG2 THR A 26 0.040 1.772 -15.065 1.00 0.00 C ATOM 0 HA THR A 26 2.730 1.189 -15.219 1.00 0.00 H new ATOM 0 HB THR A 26 1.516 3.153 -14.321 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.827 0.981 -12.538 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.773 2.490 -14.961 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.411 1.789 -16.090 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.326 0.773 -14.829 1.00 0.00 H new ATOM 359 N LEU A 27 3.398 1.308 -12.027 1.00 0.00 N ATOM 360 CA LEU A 27 4.444 1.637 -11.074 1.00 0.00 C ATOM 361 C LEU A 27 5.226 0.369 -10.724 1.00 0.00 C ATOM 362 O LEU A 27 4.694 -0.536 -10.083 1.00 0.00 O ATOM 363 CB LEU A 27 3.854 2.351 -9.857 1.00 0.00 C ATOM 364 CG LEU A 27 2.609 3.202 -10.116 1.00 0.00 C ATOM 365 CD1 LEU A 27 1.810 3.411 -8.829 1.00 0.00 C ATOM 366 CD2 LEU A 27 2.980 4.528 -10.782 1.00 0.00 C ATOM 0 H LEU A 27 2.574 0.865 -11.620 1.00 0.00 H new ATOM 0 HA LEU A 27 5.153 2.338 -11.513 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.607 1.601 -9.105 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.624 2.991 -9.428 1.00 0.00 H new ATOM 0 HG LEU A 27 1.965 2.662 -10.810 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.931 4.019 -9.041 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.496 2.445 -8.434 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.433 3.919 -8.092 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.077 5.113 -10.955 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.655 5.085 -10.132 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.473 4.332 -11.734 1.00 0.00 H new ATOM 378 N SER A 28 6.477 0.344 -11.161 1.00 0.00 N ATOM 379 CA SER A 28 7.337 -0.798 -10.902 1.00 0.00 C ATOM 380 C SER A 28 7.625 -0.906 -9.403 1.00 0.00 C ATOM 381 O SER A 28 7.344 0.020 -8.644 1.00 0.00 O ATOM 382 CB SER A 28 8.646 -0.691 -11.687 1.00 0.00 C ATOM 383 OG SER A 28 8.818 -1.781 -12.588 1.00 0.00 O ATOM 0 H SER A 28 6.915 1.096 -11.693 1.00 0.00 H new ATOM 0 HA SER A 28 6.819 -1.698 -11.232 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.659 0.246 -12.244 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.485 -0.660 -10.991 1.00 0.00 H new ATOM 0 HG SER A 28 9.664 -1.675 -13.071 1.00 0.00 H new ATOM 389 N ARG A 29 8.183 -2.046 -9.021 1.00 0.00 N ATOM 390 CA ARG A 29 8.513 -2.287 -7.627 1.00 0.00 C ATOM 391 C ARG A 29 9.007 -0.998 -6.967 1.00 0.00 C ATOM 392 O ARG A 29 8.342 -0.451 -6.089 1.00 0.00 O ATOM 393 CB ARG A 29 9.590 -3.366 -7.494 1.00 0.00 C ATOM 394 CG ARG A 29 10.452 -3.438 -8.756 1.00 0.00 C ATOM 395 CD ARG A 29 11.910 -3.741 -8.407 1.00 0.00 C ATOM 396 NE ARG A 29 12.753 -3.635 -9.619 1.00 0.00 N ATOM 397 CZ ARG A 29 12.861 -4.596 -10.546 1.00 0.00 C ATOM 398 NH1 ARG A 29 12.179 -5.741 -10.406 1.00 0.00 N ATOM 399 NH2 ARG A 29 13.650 -4.412 -11.613 1.00 0.00 N ATOM 0 H ARG A 29 8.415 -2.812 -9.653 1.00 0.00 H new ATOM 0 HA ARG A 29 7.607 -2.631 -7.127 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.220 -3.152 -6.631 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.121 -4.333 -7.314 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.065 -4.210 -9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.392 -2.493 -9.296 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.263 -3.044 -7.646 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.991 -4.742 -7.984 1.00 0.00 H new ATOM 0 HE ARG A 29 13.285 -2.776 -9.757 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.578 -5.881 -9.594 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.261 -6.473 -11.112 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.169 -3.540 -11.720 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.732 -5.144 -12.319 1.00 0.00 H new ATOM 413 N GLN A 30 10.171 -0.551 -7.416 1.00 0.00 N ATOM 414 CA GLN A 30 10.762 0.664 -6.880 1.00 0.00 C ATOM 415 C GLN A 30 9.725 1.788 -6.843 1.00 0.00 C ATOM 416 O GLN A 30 9.547 2.440 -5.815 1.00 0.00 O ATOM 417 CB GLN A 30 11.992 1.079 -7.691 1.00 0.00 C ATOM 418 CG GLN A 30 13.232 1.167 -6.799 1.00 0.00 C ATOM 419 CD GLN A 30 14.476 1.504 -7.623 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.576 2.547 -8.247 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.417 0.564 -7.591 1.00 0.00 N ATOM 0 H GLN A 30 10.720 -1.008 -8.144 1.00 0.00 H new ATOM 0 HA GLN A 30 11.090 0.466 -5.860 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.165 0.359 -8.490 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.811 2.044 -8.165 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.081 1.928 -6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.380 0.219 -6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.270 -0.287 -7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.286 0.694 -8.109 1.00 0.00 H new ATOM 430 N GLU A 31 9.067 1.980 -7.977 1.00 0.00 N ATOM 431 CA GLU A 31 8.052 3.014 -8.087 1.00 0.00 C ATOM 432 C GLU A 31 6.997 2.841 -6.992 1.00 0.00 C ATOM 433 O GLU A 31 6.322 3.799 -6.619 1.00 0.00 O ATOM 434 CB GLU A 31 7.407 3.004 -9.475 1.00 0.00 C ATOM 435 CG GLU A 31 6.626 4.295 -9.725 1.00 0.00 C ATOM 436 CD GLU A 31 7.568 5.497 -9.820 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.637 5.332 -10.446 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.198 6.553 -9.263 1.00 0.00 O ATOM 0 H GLU A 31 9.217 1.437 -8.827 1.00 0.00 H new ATOM 0 HA GLU A 31 8.533 3.983 -7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.177 2.887 -10.237 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.739 2.147 -9.563 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.053 4.204 -10.647 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.910 4.453 -8.919 1.00 0.00 H new ATOM 445 N VAL A 32 6.889 1.613 -6.507 1.00 0.00 N ATOM 446 CA VAL A 32 5.928 1.303 -5.462 1.00 0.00 C ATOM 447 C VAL A 32 6.619 1.386 -4.099 1.00 0.00 C ATOM 448 O VAL A 32 5.994 1.751 -3.104 1.00 0.00 O ATOM 449 CB VAL A 32 5.290 -0.063 -5.726 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.677 -0.638 -4.448 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.249 0.026 -6.843 1.00 0.00 C ATOM 0 H VAL A 32 7.451 0.821 -6.818 1.00 0.00 H new ATOM 0 HA VAL A 32 5.117 2.031 -5.461 1.00 0.00 H new ATOM 0 HB VAL A 32 6.076 -0.743 -6.054 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.230 -1.609 -4.663 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.454 -0.756 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.909 0.040 -4.076 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.811 -0.958 -7.011 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.466 0.728 -6.556 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.727 0.371 -7.759 1.00 0.00 H new ATOM 461 N ILE A 33 7.898 1.042 -4.098 1.00 0.00 N ATOM 462 CA ILE A 33 8.680 1.073 -2.873 1.00 0.00 C ATOM 463 C ILE A 33 8.896 2.527 -2.448 1.00 0.00 C ATOM 464 O ILE A 33 8.876 2.839 -1.258 1.00 0.00 O ATOM 465 CB ILE A 33 9.980 0.284 -3.047 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.698 -1.213 -3.185 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.958 0.582 -1.909 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.971 -1.979 -3.550 1.00 0.00 C ATOM 0 H ILE A 33 8.413 0.740 -4.925 1.00 0.00 H new ATOM 0 HA ILE A 33 8.141 0.580 -2.064 1.00 0.00 H new ATOM 0 HB ILE A 33 10.456 0.608 -3.973 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.293 -1.598 -2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.940 -1.375 -3.951 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.873 0.009 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.194 1.646 -1.901 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.505 0.304 -0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.743 -3.041 -3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.360 -1.608 -4.498 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.719 -1.835 -2.770 1.00 0.00 H new ATOM 480 N ARG A 34 9.096 3.378 -3.444 1.00 0.00 N ATOM 481 CA ARG A 34 9.314 4.791 -3.188 1.00 0.00 C ATOM 482 C ARG A 34 8.190 5.353 -2.315 1.00 0.00 C ATOM 483 O ARG A 34 8.428 5.768 -1.181 1.00 0.00 O ATOM 484 CB ARG A 34 9.380 5.584 -4.494 1.00 0.00 C ATOM 485 CG ARG A 34 10.199 6.865 -4.318 1.00 0.00 C ATOM 486 CD ARG A 34 10.211 7.690 -5.606 1.00 0.00 C ATOM 487 NE ARG A 34 11.362 8.620 -5.601 1.00 0.00 N ATOM 488 CZ ARG A 34 11.431 9.725 -4.847 1.00 0.00 C ATOM 489 NH1 ARG A 34 10.416 10.046 -4.033 1.00 0.00 N ATOM 490 NH2 ARG A 34 12.515 10.511 -4.908 1.00 0.00 N ATOM 0 H ARG A 34 9.112 3.116 -4.430 1.00 0.00 H new ATOM 0 HA ARG A 34 10.267 4.890 -2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.825 4.968 -5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.371 5.835 -4.822 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.781 7.459 -3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.221 6.612 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.271 7.029 -6.470 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.281 8.250 -5.697 1.00 0.00 H new ATOM 0 HE ARG A 34 12.152 8.406 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.590 9.449 -3.987 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.469 10.888 -3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.287 10.268 -5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.568 11.352 -4.334 1.00 0.00 H new ATOM 504 N ARG A 35 6.990 5.347 -2.876 1.00 0.00 N ATOM 505 CA ARG A 35 5.828 5.851 -2.162 1.00 0.00 C ATOM 506 C ARG A 35 5.673 5.127 -0.823 1.00 0.00 C ATOM 507 O ARG A 35 5.753 5.749 0.235 1.00 0.00 O ATOM 508 CB ARG A 35 4.553 5.664 -2.986 1.00 0.00 C ATOM 509 CG ARG A 35 4.506 6.649 -4.156 1.00 0.00 C ATOM 510 CD ARG A 35 4.169 5.931 -5.464 1.00 0.00 C ATOM 511 NE ARG A 35 3.686 6.907 -6.467 1.00 0.00 N ATOM 512 CZ ARG A 35 4.484 7.733 -7.156 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.808 7.708 -6.955 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.957 8.586 -8.046 1.00 0.00 N ATOM 0 H ARG A 35 6.797 5.002 -3.816 1.00 0.00 H new ATOM 0 HA ARG A 35 5.981 6.916 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.507 4.643 -3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.680 5.808 -2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.761 7.420 -3.958 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.468 7.153 -4.251 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.051 5.414 -5.843 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.407 5.172 -5.286 1.00 0.00 H new ATOM 0 HE ARG A 35 2.683 6.953 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.209 7.060 -6.277 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.415 8.337 -7.480 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.949 8.606 -8.198 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.564 9.215 -8.571 1.00 0.00 H new ATOM 528 N LEU A 36 5.453 3.824 -0.913 1.00 0.00 N ATOM 529 CA LEU A 36 5.286 3.009 0.278 1.00 0.00 C ATOM 530 C LEU A 36 6.277 3.469 1.349 1.00 0.00 C ATOM 531 O LEU A 36 5.914 3.615 2.515 1.00 0.00 O ATOM 532 CB LEU A 36 5.400 1.523 -0.068 1.00 0.00 C ATOM 533 CG LEU A 36 4.272 0.946 -0.927 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.592 -0.486 -1.361 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.929 1.038 -0.201 1.00 0.00 C ATOM 0 H LEU A 36 5.386 3.312 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 36 4.286 3.140 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.344 1.363 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.448 0.956 0.862 1.00 0.00 H new ATOM 0 HG LEU A 36 4.190 1.547 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.775 -0.873 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.513 -0.492 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.716 -1.114 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.145 0.621 -0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.980 0.476 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.704 2.082 0.016 1.00 0.00 H new ATOM 547 N ARG A 37 7.510 3.684 0.914 1.00 0.00 N ATOM 548 CA ARG A 37 8.557 4.124 1.821 1.00 0.00 C ATOM 549 C ARG A 37 8.163 5.446 2.484 1.00 0.00 C ATOM 550 O ARG A 37 8.023 5.515 3.704 1.00 0.00 O ATOM 551 CB ARG A 37 9.884 4.308 1.083 1.00 0.00 C ATOM 552 CG ARG A 37 10.807 3.108 1.307 1.00 0.00 C ATOM 553 CD ARG A 37 12.272 3.544 1.353 1.00 0.00 C ATOM 554 NE ARG A 37 13.110 2.449 1.892 1.00 0.00 N ATOM 555 CZ ARG A 37 13.285 2.211 3.199 1.00 0.00 C ATOM 556 NH1 ARG A 37 12.683 2.989 4.109 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.063 1.195 3.597 1.00 0.00 N ATOM 0 H ARG A 37 7.807 3.562 -0.054 1.00 0.00 H new ATOM 0 HA ARG A 37 8.682 3.354 2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.697 4.433 0.017 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.374 5.218 1.430 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.543 2.611 2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.665 2.381 0.507 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.611 3.814 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.376 4.433 1.975 1.00 0.00 H new ATOM 0 HE ARG A 37 13.584 1.838 1.227 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.091 3.763 3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.817 2.807 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.522 0.603 2.905 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.196 1.014 4.592 1.00 0.00 H new ATOM 571 N GLU A 38 7.996 6.462 1.651 1.00 0.00 N ATOM 572 CA GLU A 38 7.622 7.778 2.141 1.00 0.00 C ATOM 573 C GLU A 38 6.312 7.698 2.928 1.00 0.00 C ATOM 574 O GLU A 38 6.127 8.421 3.906 1.00 0.00 O ATOM 575 CB GLU A 38 7.509 8.780 0.990 1.00 0.00 C ATOM 576 CG GLU A 38 6.057 8.926 0.530 1.00 0.00 C ATOM 577 CD GLU A 38 5.966 9.784 -0.734 1.00 0.00 C ATOM 578 OE1 GLU A 38 6.467 10.928 -0.680 1.00 0.00 O ATOM 579 OE2 GLU A 38 5.398 9.276 -1.725 1.00 0.00 O ATOM 0 H GLU A 38 8.113 6.401 0.640 1.00 0.00 H new ATOM 0 HA GLU A 38 8.406 8.131 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.893 9.749 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.127 8.451 0.155 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.632 7.941 0.337 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.464 9.379 1.325 1.00 0.00 H new ATOM 586 N ARG A 39 5.438 6.813 2.473 1.00 0.00 N ATOM 587 CA ARG A 39 4.151 6.629 3.122 1.00 0.00 C ATOM 588 C ARG A 39 4.342 6.042 4.522 1.00 0.00 C ATOM 589 O ARG A 39 3.447 6.124 5.361 1.00 0.00 O ATOM 590 CB ARG A 39 3.249 5.701 2.306 1.00 0.00 C ATOM 591 CG ARG A 39 3.188 6.144 0.843 1.00 0.00 C ATOM 592 CD ARG A 39 1.801 6.685 0.491 1.00 0.00 C ATOM 593 NE ARG A 39 1.862 8.152 0.303 1.00 0.00 N ATOM 594 CZ ARG A 39 1.804 9.040 1.304 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.682 8.617 2.570 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.867 10.353 1.040 1.00 0.00 N ATOM 0 H ARG A 39 5.596 6.215 1.662 1.00 0.00 H new ATOM 0 HA ARG A 39 3.674 7.607 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.624 4.679 2.365 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.245 5.697 2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.939 6.913 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.429 5.302 0.194 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.436 6.208 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.094 6.441 1.284 1.00 0.00 H new ATOM 0 HE ARG A 39 1.954 8.509 -0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.633 7.618 2.772 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.638 9.294 3.332 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.959 10.676 0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.823 11.029 1.802 1.00 0.00 H new ATOM 610 N GLY A 40 5.516 5.462 4.731 1.00 0.00 N ATOM 611 CA GLY A 40 5.836 4.861 6.014 1.00 0.00 C ATOM 612 C GLY A 40 5.343 3.414 6.080 1.00 0.00 C ATOM 613 O GLY A 40 5.447 2.766 7.121 1.00 0.00 O ATOM 0 H GLY A 40 6.257 5.396 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.914 4.889 6.174 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.379 5.441 6.816 1.00 0.00 H new ATOM 617 N GLU A 41 4.818 2.950 4.956 1.00 0.00 N ATOM 618 CA GLU A 41 4.310 1.591 4.873 1.00 0.00 C ATOM 619 C GLU A 41 5.439 0.623 4.512 1.00 0.00 C ATOM 620 O GLU A 41 6.460 1.032 3.963 1.00 0.00 O ATOM 621 CB GLU A 41 3.163 1.496 3.865 1.00 0.00 C ATOM 622 CG GLU A 41 2.250 2.720 3.956 1.00 0.00 C ATOM 623 CD GLU A 41 0.792 2.303 4.161 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.475 1.150 3.797 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.027 3.146 4.676 1.00 0.00 O ATOM 0 H GLU A 41 4.733 3.491 4.095 1.00 0.00 H new ATOM 0 HA GLU A 41 3.916 1.310 5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.567 1.413 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.584 0.591 4.052 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.570 3.356 4.782 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.338 3.312 3.045 1.00 0.00 H new ATOM 632 N PRO A 42 5.210 -0.676 4.845 1.00 0.00 N ATOM 633 CA PRO A 42 6.195 -1.705 4.562 1.00 0.00 C ATOM 634 C PRO A 42 6.212 -2.054 3.072 1.00 0.00 C ATOM 635 O PRO A 42 5.191 -2.450 2.512 1.00 0.00 O ATOM 636 CB PRO A 42 5.801 -2.880 5.442 1.00 0.00 C ATOM 637 CG PRO A 42 4.352 -2.639 5.835 1.00 0.00 C ATOM 638 CD PRO A 42 4.012 -1.197 5.497 1.00 0.00 C ATOM 0 HA PRO A 42 7.213 -1.383 4.782 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.909 -3.823 4.906 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.440 -2.940 6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.693 -3.322 5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.209 -2.826 6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.146 -1.139 4.838 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.770 -0.627 6.394 1.00 0.00 H new ATOM 646 N ILE A 43 7.383 -1.893 2.473 1.00 0.00 N ATOM 647 CA ILE A 43 7.546 -2.186 1.059 1.00 0.00 C ATOM 648 C ILE A 43 7.038 -3.600 0.773 1.00 0.00 C ATOM 649 O ILE A 43 6.477 -3.859 -0.291 1.00 0.00 O ATOM 650 CB ILE A 43 8.996 -1.955 0.628 1.00 0.00 C ATOM 651 CG1 ILE A 43 9.962 -2.761 1.498 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.336 -0.463 0.625 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.096 -3.351 0.657 1.00 0.00 C ATOM 0 H ILE A 43 8.227 -1.564 2.941 1.00 0.00 H new ATOM 0 HA ILE A 43 6.946 -1.504 0.457 1.00 0.00 H new ATOM 0 HB ILE A 43 9.109 -2.313 -0.395 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.377 -2.120 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.422 -3.563 2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.372 -0.327 0.315 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.678 0.059 -0.070 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.201 -0.057 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.768 -3.919 1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 43 10.679 -4.010 -0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.649 -2.545 0.176 1.00 0.00 H new ATOM 665 N ARG A 44 7.251 -4.478 1.742 1.00 0.00 N ATOM 666 CA ARG A 44 6.821 -5.860 1.608 1.00 0.00 C ATOM 667 C ARG A 44 6.019 -6.288 2.839 1.00 0.00 C ATOM 668 O ARG A 44 6.429 -6.033 3.970 1.00 0.00 O ATOM 669 CB ARG A 44 8.020 -6.795 1.438 1.00 0.00 C ATOM 670 CG ARG A 44 7.804 -7.756 0.267 1.00 0.00 C ATOM 671 CD ARG A 44 6.810 -8.859 0.638 1.00 0.00 C ATOM 672 NE ARG A 44 7.505 -9.939 1.374 1.00 0.00 N ATOM 673 CZ ARG A 44 8.256 -10.883 0.791 1.00 0.00 C ATOM 674 NH1 ARG A 44 8.413 -10.886 -0.540 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.848 -11.824 1.538 1.00 0.00 N ATOM 0 H ARG A 44 7.716 -4.259 2.623 1.00 0.00 H new ATOM 0 HA ARG A 44 6.193 -5.928 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.923 -6.208 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.176 -7.363 2.355 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.434 -7.204 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.756 -8.202 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.009 -8.447 1.251 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.347 -9.261 -0.263 1.00 0.00 H new ATOM 0 HE ARG A 44 7.406 -9.966 2.389 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.961 -10.170 -1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.985 -11.604 -0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.727 -11.822 2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.420 -12.543 1.094 1.00 0.00 H new ATOM 689 N LEU A 45 4.891 -6.931 2.576 1.00 0.00 N ATOM 690 CA LEU A 45 4.028 -7.397 3.648 1.00 0.00 C ATOM 691 C LEU A 45 4.546 -8.741 4.166 1.00 0.00 C ATOM 692 O LEU A 45 5.621 -9.190 3.772 1.00 0.00 O ATOM 693 CB LEU A 45 2.571 -7.438 3.184 1.00 0.00 C ATOM 694 CG LEU A 45 1.859 -6.086 3.091 1.00 0.00 C ATOM 695 CD1 LEU A 45 0.540 -6.107 3.866 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.776 -4.951 3.551 1.00 0.00 C ATOM 0 H LEU A 45 4.555 -7.140 1.636 1.00 0.00 H new ATOM 0 HA LEU A 45 4.052 -6.700 4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.536 -7.913 2.204 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.010 -8.075 3.868 1.00 0.00 H new ATOM 0 HG LEU A 45 1.615 -5.899 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.054 -5.135 3.784 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.113 -6.875 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.738 -6.326 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.246 -4.002 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.072 -5.119 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.664 -4.922 2.920 1.00 0.00 H new ATOM 708 N PHE A 46 3.757 -9.345 5.042 1.00 0.00 N ATOM 709 CA PHE A 46 4.122 -10.628 5.618 1.00 0.00 C ATOM 710 C PHE A 46 3.889 -11.763 4.620 1.00 0.00 C ATOM 711 O PHE A 46 2.941 -12.534 4.760 1.00 0.00 O ATOM 712 CB PHE A 46 3.222 -10.843 6.837 1.00 0.00 C ATOM 713 CG PHE A 46 3.814 -10.324 8.148 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.054 -10.723 8.540 1.00 0.00 C ATOM 715 CD2 PHE A 46 3.101 -9.462 8.922 1.00 0.00 C ATOM 716 CE1 PHE A 46 5.604 -10.241 9.757 1.00 0.00 C ATOM 717 CE2 PHE A 46 3.651 -8.980 10.139 1.00 0.00 C ATOM 718 CZ PHE A 46 4.891 -9.379 10.531 1.00 0.00 C ATOM 0 H PHE A 46 2.866 -8.970 5.367 1.00 0.00 H new ATOM 0 HA PHE A 46 5.178 -10.628 5.887 1.00 0.00 H new ATOM 0 HB2 PHE A 46 2.266 -10.349 6.661 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.016 -11.908 6.940 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.620 -11.407 7.925 1.00 0.00 H new ATOM 0 HD2 PHE A 46 2.117 -9.144 8.611 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.588 -10.559 10.068 1.00 0.00 H new ATOM 0 HE2 PHE A 46 3.085 -8.296 10.754 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.309 -9.012 11.456 1.00 0.00 H new ATOM 728 N GLY A 47 4.771 -11.831 3.634 1.00 0.00 N ATOM 729 CA GLY A 47 4.674 -12.860 2.612 1.00 0.00 C ATOM 730 C GLY A 47 3.894 -12.353 1.397 1.00 0.00 C ATOM 731 O GLY A 47 2.961 -13.009 0.936 1.00 0.00 O ATOM 0 H GLY A 47 5.557 -11.190 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.673 -13.168 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.181 -13.741 3.023 1.00 0.00 H new ATOM 735 N GLU A 48 4.306 -11.191 0.912 1.00 0.00 N ATOM 736 CA GLU A 48 3.658 -10.589 -0.241 1.00 0.00 C ATOM 737 C GLU A 48 4.534 -10.747 -1.485 1.00 0.00 C ATOM 738 O GLU A 48 5.722 -11.049 -1.378 1.00 0.00 O ATOM 739 CB GLU A 48 3.334 -9.117 0.019 1.00 0.00 C ATOM 740 CG GLU A 48 1.823 -8.896 0.116 1.00 0.00 C ATOM 741 CD GLU A 48 1.472 -7.417 -0.055 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.399 -6.592 0.102 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.286 -7.144 -0.340 1.00 0.00 O ATOM 0 H GLU A 48 5.081 -10.650 1.296 1.00 0.00 H new ATOM 0 HA GLU A 48 2.716 -11.108 -0.416 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.812 -8.794 0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.744 -8.504 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.316 -9.484 -0.649 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.462 -9.250 1.082 1.00 0.00 H new ATOM 750 N THR A 49 3.914 -10.535 -2.637 1.00 0.00 N ATOM 751 CA THR A 49 4.623 -10.650 -3.900 1.00 0.00 C ATOM 752 C THR A 49 4.667 -9.296 -4.612 1.00 0.00 C ATOM 753 O THR A 49 3.878 -8.404 -4.306 1.00 0.00 O ATOM 754 CB THR A 49 3.947 -11.748 -4.724 1.00 0.00 C ATOM 755 OG1 THR A 49 4.902 -12.062 -5.734 1.00 0.00 O ATOM 756 CG2 THR A 49 2.735 -11.233 -5.503 1.00 0.00 C ATOM 0 H THR A 49 2.929 -10.284 -2.722 1.00 0.00 H new ATOM 0 HA THR A 49 5.664 -10.935 -3.745 1.00 0.00 H new ATOM 0 HB THR A 49 3.636 -12.558 -4.064 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.546 -12.768 -6.313 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.293 -12.052 -6.070 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.998 -10.834 -4.807 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.050 -10.446 -6.188 1.00 0.00 H new ATOM 764 N ASP A 50 5.598 -9.186 -5.548 1.00 0.00 N ATOM 765 CA ASP A 50 5.755 -7.957 -6.306 1.00 0.00 C ATOM 766 C ASP A 50 4.374 -7.393 -6.647 1.00 0.00 C ATOM 767 O ASP A 50 4.098 -6.221 -6.394 1.00 0.00 O ATOM 768 CB ASP A 50 6.500 -8.210 -7.619 1.00 0.00 C ATOM 769 CG ASP A 50 7.980 -7.824 -7.606 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.384 -7.152 -6.633 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.675 -8.211 -8.571 1.00 0.00 O ATOM 0 H ASP A 50 6.251 -9.928 -5.799 1.00 0.00 H new ATOM 0 HA ASP A 50 6.326 -7.256 -5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.418 -9.268 -7.868 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.002 -7.656 -8.415 1.00 0.00 H new ATOM 776 N TYR A 51 3.543 -8.253 -7.217 1.00 0.00 N ATOM 777 CA TYR A 51 2.198 -7.856 -7.596 1.00 0.00 C ATOM 778 C TYR A 51 1.428 -7.310 -6.392 1.00 0.00 C ATOM 779 O TYR A 51 1.029 -6.146 -6.381 1.00 0.00 O ATOM 780 CB TYR A 51 1.507 -9.126 -8.095 1.00 0.00 C ATOM 781 CG TYR A 51 0.326 -8.866 -9.032 1.00 0.00 C ATOM 782 CD1 TYR A 51 0.482 -8.038 -10.125 1.00 0.00 C ATOM 783 CD2 TYR A 51 -0.895 -9.459 -8.784 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.630 -7.793 -11.006 1.00 0.00 C ATOM 785 CE2 TYR A 51 -2.007 -9.214 -9.665 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.819 -8.393 -10.733 1.00 0.00 C ATOM 787 OH TYR A 51 -2.869 -8.162 -11.566 1.00 0.00 O ATOM 0 H TYR A 51 3.776 -9.224 -7.426 1.00 0.00 H new ATOM 0 HA TYR A 51 2.229 -7.072 -8.353 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.239 -9.746 -8.613 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.157 -9.698 -7.236 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.438 -7.574 -10.319 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.017 -10.107 -7.929 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.522 -7.147 -11.865 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.968 -9.671 -9.482 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.653 -8.657 -11.249 1.00 0.00 H new ATOM 797 N ASP A 52 1.243 -8.176 -5.406 1.00 0.00 N ATOM 798 CA ASP A 52 0.528 -7.796 -4.200 1.00 0.00 C ATOM 799 C ASP A 52 1.054 -6.447 -3.704 1.00 0.00 C ATOM 800 O ASP A 52 0.291 -5.493 -3.564 1.00 0.00 O ATOM 801 CB ASP A 52 0.740 -8.824 -3.087 1.00 0.00 C ATOM 802 CG ASP A 52 -0.541 -9.324 -2.416 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.328 -8.457 -1.978 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.705 -10.562 -2.357 1.00 0.00 O ATOM 0 H ASP A 52 1.576 -9.140 -5.418 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.533 -7.739 -4.441 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.274 -9.680 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.384 -8.385 -2.325 1.00 0.00 H new ATOM 809 N ALA A 53 2.355 -6.412 -3.453 1.00 0.00 N ATOM 810 CA ALA A 53 2.992 -5.196 -2.976 1.00 0.00 C ATOM 811 C ALA A 53 2.622 -4.035 -3.902 1.00 0.00 C ATOM 812 O ALA A 53 2.191 -2.980 -3.439 1.00 0.00 O ATOM 813 CB ALA A 53 4.503 -5.413 -2.887 1.00 0.00 C ATOM 0 H ALA A 53 2.985 -7.206 -3.571 1.00 0.00 H new ATOM 0 HA ALA A 53 2.640 -4.944 -1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.981 -4.501 -2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.713 -6.228 -2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.893 -5.664 -3.873 1.00 0.00 H new ATOM 819 N PHE A 54 2.806 -4.268 -5.193 1.00 0.00 N ATOM 820 CA PHE A 54 2.497 -3.255 -6.188 1.00 0.00 C ATOM 821 C PHE A 54 1.032 -2.824 -6.095 1.00 0.00 C ATOM 822 O PHE A 54 0.738 -1.639 -5.945 1.00 0.00 O ATOM 823 CB PHE A 54 2.746 -3.885 -7.560 1.00 0.00 C ATOM 824 CG PHE A 54 1.953 -3.235 -8.695 1.00 0.00 C ATOM 825 CD1 PHE A 54 2.123 -1.915 -8.976 1.00 0.00 C ATOM 826 CD2 PHE A 54 1.077 -3.978 -9.424 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.387 -1.313 -10.030 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.340 -3.375 -10.478 1.00 0.00 C ATOM 829 CZ PHE A 54 0.511 -2.055 -10.759 1.00 0.00 C ATOM 0 H PHE A 54 3.165 -5.144 -5.573 1.00 0.00 H new ATOM 0 HA PHE A 54 3.118 -2.373 -6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.809 -3.821 -7.790 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.493 -4.944 -7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.818 -1.325 -8.397 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.942 -5.026 -9.201 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.523 -0.265 -10.253 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.356 -3.964 -11.056 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.049 -1.596 -11.561 1.00 0.00 H new ATOM 839 N GLN A 55 0.152 -3.810 -6.189 1.00 0.00 N ATOM 840 CA GLN A 55 -1.276 -3.547 -6.118 1.00 0.00 C ATOM 841 C GLN A 55 -1.616 -2.808 -4.822 1.00 0.00 C ATOM 842 O GLN A 55 -2.484 -1.937 -4.810 1.00 0.00 O ATOM 843 CB GLN A 55 -2.078 -4.845 -6.236 1.00 0.00 C ATOM 844 CG GLN A 55 -1.887 -5.485 -7.612 1.00 0.00 C ATOM 845 CD GLN A 55 -2.942 -4.985 -8.601 1.00 0.00 C ATOM 846 OE1 GLN A 55 -3.971 -5.603 -8.815 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.630 -3.834 -9.189 1.00 0.00 N ATOM 0 H GLN A 55 0.400 -4.792 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.551 -2.910 -6.959 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.763 -5.543 -5.460 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.136 -4.639 -6.070 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.891 -5.254 -7.989 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.951 -6.570 -7.524 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.751 -3.368 -8.964 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.270 -3.417 -9.865 1.00 0.00 H new ATOM 856 N ARG A 56 -0.914 -3.183 -3.763 1.00 0.00 N ATOM 857 CA ARG A 56 -1.131 -2.566 -2.465 1.00 0.00 C ATOM 858 C ARG A 56 -0.967 -1.048 -2.565 1.00 0.00 C ATOM 859 O ARG A 56 -1.893 -0.299 -2.259 1.00 0.00 O ATOM 860 CB ARG A 56 -0.149 -3.111 -1.426 1.00 0.00 C ATOM 861 CG ARG A 56 -0.704 -2.949 -0.009 1.00 0.00 C ATOM 862 CD ARG A 56 -0.525 -4.234 0.801 1.00 0.00 C ATOM 863 NE ARG A 56 -1.505 -5.251 0.359 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.776 -5.304 0.783 1.00 0.00 C ATOM 865 NH1 ARG A 56 -3.227 -4.398 1.661 1.00 0.00 N ATOM 866 NH2 ARG A 56 -3.594 -6.262 0.329 1.00 0.00 N ATOM 0 H ARG A 56 -0.195 -3.906 -3.777 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.147 -2.805 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.049 -4.164 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.803 -2.587 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.196 -2.125 0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.762 -2.689 -0.056 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.489 -4.615 0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.658 -4.026 1.863 1.00 0.00 H new ATOM 0 HE ARG A 56 -1.194 -5.956 -0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.604 -3.668 2.007 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.194 -4.438 1.984 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -3.250 -6.952 -0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.561 -6.302 0.652 1.00 0.00 H new ATOM 880 N LEU A 57 0.218 -0.640 -2.995 1.00 0.00 N ATOM 881 CA LEU A 57 0.516 0.775 -3.139 1.00 0.00 C ATOM 882 C LEU A 57 -0.436 1.389 -4.167 1.00 0.00 C ATOM 883 O LEU A 57 -1.062 2.414 -3.904 1.00 0.00 O ATOM 884 CB LEU A 57 1.995 0.981 -3.469 1.00 0.00 C ATOM 885 CG LEU A 57 2.411 2.410 -3.824 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.120 2.717 -5.294 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.749 3.422 -2.886 1.00 0.00 C ATOM 0 H LEU A 57 0.983 -1.265 -3.248 1.00 0.00 H new ATOM 0 HA LEU A 57 0.349 1.298 -2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.586 0.654 -2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.254 0.330 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 57 3.489 2.497 -3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.425 3.739 -5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.675 2.024 -5.927 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.052 2.607 -5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.061 4.430 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.665 3.342 -2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.049 3.216 -1.858 1.00 0.00 H new ATOM 899 N ARG A 58 -0.513 0.737 -5.318 1.00 0.00 N ATOM 900 CA ARG A 58 -1.378 1.206 -6.388 1.00 0.00 C ATOM 901 C ARG A 58 -2.755 1.575 -5.834 1.00 0.00 C ATOM 902 O ARG A 58 -3.468 2.387 -6.422 1.00 0.00 O ATOM 903 CB ARG A 58 -1.541 0.139 -7.472 1.00 0.00 C ATOM 904 CG ARG A 58 -1.194 0.702 -8.852 1.00 0.00 C ATOM 905 CD ARG A 58 -2.458 0.949 -9.677 1.00 0.00 C ATOM 906 NE ARG A 58 -2.923 -0.318 -10.283 1.00 0.00 N ATOM 907 CZ ARG A 58 -3.845 -0.394 -11.253 1.00 0.00 C ATOM 908 NH1 ARG A 58 -4.407 0.725 -11.731 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.205 -1.587 -11.743 1.00 0.00 N ATOM 0 H ARG A 58 0.009 -0.112 -5.533 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.912 2.087 -6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.897 -0.712 -7.250 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.567 -0.230 -7.473 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.641 1.634 -8.740 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.542 0.006 -9.379 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.240 1.367 -9.043 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.255 1.682 -10.458 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.516 -1.189 -9.941 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.133 1.633 -11.357 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.109 0.668 -12.469 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.778 -2.438 -11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.907 -1.645 -12.481 1.00 0.00 H new ATOM 923 N LYS A 59 -3.089 0.961 -4.708 1.00 0.00 N ATOM 924 CA LYS A 59 -4.368 1.215 -4.068 1.00 0.00 C ATOM 925 C LYS A 59 -4.206 2.337 -3.040 1.00 0.00 C ATOM 926 O LYS A 59 -5.113 3.146 -2.850 1.00 0.00 O ATOM 927 CB LYS A 59 -4.941 -0.078 -3.483 1.00 0.00 C ATOM 928 CG LYS A 59 -6.050 0.222 -2.473 1.00 0.00 C ATOM 929 CD LYS A 59 -6.782 -1.059 -2.067 1.00 0.00 C ATOM 930 CE LYS A 59 -6.662 -1.306 -0.562 1.00 0.00 C ATOM 931 NZ LYS A 59 -6.327 -2.723 -0.295 1.00 0.00 N ATOM 0 H LYS A 59 -2.496 0.288 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.099 1.557 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.334 -0.702 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.147 -0.646 -2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.624 0.697 -1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.759 0.929 -2.905 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.834 -0.984 -2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.368 -1.907 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.893 -0.659 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.600 -1.049 -0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -6.249 -2.874 0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.075 -3.335 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.421 -2.957 -0.749 1.00 0.00 H new ATOM 945 N ILE A 60 -3.044 2.348 -2.403 1.00 0.00 N ATOM 946 CA ILE A 60 -2.752 3.357 -1.399 1.00 0.00 C ATOM 947 C ILE A 60 -2.783 4.742 -2.049 1.00 0.00 C ATOM 948 O ILE A 60 -3.374 5.673 -1.505 1.00 0.00 O ATOM 949 CB ILE A 60 -1.433 3.041 -0.690 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.565 1.789 0.180 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.938 4.246 0.111 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.230 1.436 0.839 1.00 0.00 C ATOM 0 H ILE A 60 -2.294 1.675 -2.563 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.516 3.352 -0.621 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.680 2.828 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.321 1.953 0.948 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.906 0.952 -0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.001 3.994 0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.780 5.089 -0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.682 4.515 0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.352 0.543 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.518 1.249 0.068 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.096 2.265 1.467 1.00 0.00 H new ATOM 964 N GLU A 61 -2.140 4.833 -3.204 1.00 0.00 N ATOM 965 CA GLU A 61 -2.088 6.088 -3.934 1.00 0.00 C ATOM 966 C GLU A 61 -3.502 6.618 -4.182 1.00 0.00 C ATOM 967 O GLU A 61 -3.732 7.825 -4.145 1.00 0.00 O ATOM 968 CB GLU A 61 -1.324 5.926 -5.250 1.00 0.00 C ATOM 969 CG GLU A 61 0.142 5.572 -4.993 1.00 0.00 C ATOM 970 CD GLU A 61 0.933 6.802 -4.542 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.314 7.589 -5.435 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.137 6.927 -3.316 1.00 0.00 O ATOM 0 H GLU A 61 -1.651 4.058 -3.652 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.550 6.816 -3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.790 5.146 -5.852 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.383 6.850 -5.825 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.204 4.796 -4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.585 5.163 -5.901 1.00 0.00 H new ATOM 979 N ILE A 62 -4.412 5.688 -4.431 1.00 0.00 N ATOM 980 CA ILE A 62 -5.797 6.046 -4.685 1.00 0.00 C ATOM 981 C ILE A 62 -6.392 6.690 -3.431 1.00 0.00 C ATOM 982 O ILE A 62 -7.012 7.750 -3.508 1.00 0.00 O ATOM 983 CB ILE A 62 -6.582 4.830 -5.183 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.911 4.208 -6.409 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.044 5.193 -5.452 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.434 2.793 -6.662 1.00 0.00 C ATOM 0 H ILE A 62 -4.217 4.687 -4.462 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.859 6.786 -5.483 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.577 4.076 -4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.097 4.830 -7.284 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.831 4.179 -6.262 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.579 4.311 -5.805 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.505 5.553 -4.532 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.091 5.974 -6.211 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -5.941 2.374 -7.539 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.225 2.167 -5.794 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.510 2.828 -6.833 1.00 0.00 H new ATOM 998 N LEU A 63 -6.182 6.024 -2.306 1.00 0.00 N ATOM 999 CA LEU A 63 -6.689 6.518 -1.037 1.00 0.00 C ATOM 1000 C LEU A 63 -5.940 7.797 -0.657 1.00 0.00 C ATOM 1001 O LEU A 63 -6.535 8.871 -0.585 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.620 5.425 0.031 1.00 0.00 C ATOM 1003 CG LEU A 63 -6.272 5.891 1.446 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -7.058 7.149 1.817 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -6.480 4.764 2.460 1.00 0.00 C ATOM 0 H LEU A 63 -5.667 5.145 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.744 6.779 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.583 4.916 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.880 4.687 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.215 6.154 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.792 7.459 2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.817 7.949 1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.126 6.937 1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.226 5.121 3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.523 4.447 2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.840 3.920 2.202 1.00 0.00 H new