USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 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= 0.742 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 51:sc= -0.0891 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN :FLIP amide:sc= 0.921 F(o=0,f=0.92) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.033 -0.402 -13.851 1.00 0.00 N ATOM 346 CA THR A 26 2.566 0.880 -14.280 1.00 0.00 C ATOM 347 C THR A 26 3.722 1.306 -13.373 1.00 0.00 C ATOM 348 O THR A 26 4.683 1.920 -13.834 1.00 0.00 O ATOM 349 CB THR A 26 1.414 1.885 -14.309 1.00 0.00 C ATOM 350 OG1 THR A 26 0.654 1.576 -13.143 1.00 0.00 O ATOM 351 CG2 THR A 26 0.443 1.632 -15.464 1.00 0.00 C ATOM 0 HA THR A 26 2.987 0.818 -15.284 1.00 0.00 H new ATOM 0 HB THR A 26 1.817 2.895 -14.389 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.669 0.608 -12.989 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.355 2.374 -15.437 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.977 1.707 -16.411 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.015 0.634 -15.367 1.00 0.00 H new ATOM 359 N LEU A 27 3.591 0.964 -12.100 1.00 0.00 N ATOM 360 CA LEU A 27 4.613 1.304 -11.124 1.00 0.00 C ATOM 361 C LEU A 27 5.371 0.037 -10.724 1.00 0.00 C ATOM 362 O LEU A 27 4.783 -0.898 -10.183 1.00 0.00 O ATOM 363 CB LEU A 27 3.996 2.051 -9.940 1.00 0.00 C ATOM 364 CG LEU A 27 2.813 2.965 -10.267 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.015 3.300 -9.005 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.279 4.224 -11.002 1.00 0.00 C ATOM 0 H LEU A 27 2.792 0.455 -11.721 1.00 0.00 H new ATOM 0 HA LEU A 27 5.342 1.989 -11.558 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.670 1.317 -9.203 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.774 2.651 -9.469 1.00 0.00 H new ATOM 0 HG LEU A 27 2.143 2.430 -10.940 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.180 3.951 -9.265 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.634 2.380 -8.561 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.662 3.808 -8.290 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.419 4.856 -11.222 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.981 4.773 -10.374 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.769 3.941 -11.933 1.00 0.00 H new ATOM 378 N SER A 28 6.666 0.047 -11.006 1.00 0.00 N ATOM 379 CA SER A 28 7.511 -1.090 -10.682 1.00 0.00 C ATOM 380 C SER A 28 7.756 -1.147 -9.173 1.00 0.00 C ATOM 381 O SER A 28 7.460 -0.192 -8.456 1.00 0.00 O ATOM 382 CB SER A 28 8.841 -1.019 -11.434 1.00 0.00 C ATOM 383 OG SER A 28 8.662 -1.090 -12.845 1.00 0.00 O ATOM 0 H SER A 28 7.150 0.824 -11.455 1.00 0.00 H new ATOM 0 HA SER A 28 6.996 -1.999 -10.994 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.352 -0.090 -11.180 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.485 -1.836 -11.109 1.00 0.00 H new ATOM 0 HG SER A 28 9.535 -1.040 -13.288 1.00 0.00 H new ATOM 389 N ARG A 29 8.294 -2.276 -8.735 1.00 0.00 N ATOM 390 CA ARG A 29 8.582 -2.469 -7.324 1.00 0.00 C ATOM 391 C ARG A 29 9.134 -1.180 -6.713 1.00 0.00 C ATOM 392 O ARG A 29 8.597 -0.675 -5.729 1.00 0.00 O ATOM 393 CB ARG A 29 9.595 -3.598 -7.119 1.00 0.00 C ATOM 394 CG ARG A 29 10.748 -3.488 -8.118 1.00 0.00 C ATOM 395 CD ARG A 29 12.008 -2.941 -7.443 1.00 0.00 C ATOM 396 NE ARG A 29 12.856 -2.250 -8.440 1.00 0.00 N ATOM 397 CZ ARG A 29 14.151 -1.960 -8.252 1.00 0.00 C ATOM 398 NH1 ARG A 29 14.755 -2.301 -7.105 1.00 0.00 N ATOM 399 NH2 ARG A 29 14.843 -1.330 -9.211 1.00 0.00 N ATOM 0 H ARG A 29 8.538 -3.066 -9.332 1.00 0.00 H new ATOM 0 HA ARG A 29 7.649 -2.738 -6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.985 -3.561 -6.102 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.099 -4.562 -7.235 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.957 -4.468 -8.547 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.459 -2.835 -8.941 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.733 -2.250 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.566 -3.755 -6.981 1.00 0.00 H new ATOM 0 HE ARG A 29 12.428 -1.978 -9.325 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.229 -2.781 -6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.741 -2.080 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.384 -1.071 -10.084 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.828 -1.109 -9.068 1.00 0.00 H new ATOM 413 N GLN A 30 10.201 -0.684 -7.323 1.00 0.00 N ATOM 414 CA GLN A 30 10.832 0.537 -6.851 1.00 0.00 C ATOM 415 C GLN A 30 9.825 1.689 -6.850 1.00 0.00 C ATOM 416 O GLN A 30 9.740 2.443 -5.882 1.00 0.00 O ATOM 417 CB GLN A 30 12.059 0.882 -7.697 1.00 0.00 C ATOM 418 CG GLN A 30 12.965 1.877 -6.969 1.00 0.00 C ATOM 419 CD GLN A 30 14.367 1.892 -7.582 1.00 0.00 C ATOM 420 OE1 GLN A 30 15.297 1.279 -7.085 1.00 0.00 O ATOM 421 NE2 GLN A 30 14.466 2.626 -8.687 1.00 0.00 N ATOM 0 H GLN A 30 10.644 -1.105 -8.139 1.00 0.00 H new ATOM 0 HA GLN A 30 11.171 0.376 -5.828 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.617 -0.027 -7.922 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.741 1.304 -8.650 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.531 2.875 -7.021 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.028 1.612 -5.914 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.647 3.114 -9.050 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.361 2.701 -9.171 1.00 0.00 H new ATOM 430 N GLU A 31 9.087 1.789 -7.946 1.00 0.00 N ATOM 431 CA GLU A 31 8.089 2.836 -8.083 1.00 0.00 C ATOM 432 C GLU A 31 7.014 2.690 -7.004 1.00 0.00 C ATOM 433 O GLU A 31 6.355 3.664 -6.644 1.00 0.00 O ATOM 434 CB GLU A 31 7.468 2.821 -9.481 1.00 0.00 C ATOM 435 CG GLU A 31 6.739 4.134 -9.771 1.00 0.00 C ATOM 436 CD GLU A 31 7.713 5.314 -9.769 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.879 5.087 -10.156 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.268 6.416 -9.380 1.00 0.00 O ATOM 0 H GLU A 31 9.160 1.162 -8.747 1.00 0.00 H new ATOM 0 HA GLU A 31 8.581 3.800 -7.950 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.246 2.661 -10.227 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.770 1.988 -9.564 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.240 4.071 -10.738 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.964 4.297 -9.022 1.00 0.00 H new ATOM 445 N VAL A 32 6.871 1.465 -6.518 1.00 0.00 N ATOM 446 CA VAL A 32 5.888 1.180 -5.487 1.00 0.00 C ATOM 447 C VAL A 32 6.540 1.328 -4.111 1.00 0.00 C ATOM 448 O VAL A 32 5.880 1.707 -3.145 1.00 0.00 O ATOM 449 CB VAL A 32 5.280 -0.206 -5.714 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.723 -0.781 -4.410 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.201 -0.161 -6.798 1.00 0.00 C ATOM 0 H VAL A 32 7.419 0.659 -6.819 1.00 0.00 H new ATOM 0 HA VAL A 32 5.066 1.894 -5.535 1.00 0.00 H new ATOM 0 HB VAL A 32 6.075 -0.867 -6.059 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.297 -1.766 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.526 -0.868 -3.678 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.949 -0.119 -4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.785 -1.159 -6.939 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.408 0.523 -6.494 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.640 0.185 -7.734 1.00 0.00 H new ATOM 461 N ILE A 33 7.829 1.023 -4.066 1.00 0.00 N ATOM 462 CA ILE A 33 8.577 1.118 -2.824 1.00 0.00 C ATOM 463 C ILE A 33 8.746 2.591 -2.447 1.00 0.00 C ATOM 464 O ILE A 33 8.559 2.965 -1.291 1.00 0.00 O ATOM 465 CB ILE A 33 9.899 0.356 -2.936 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.666 -1.156 -2.898 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.887 0.811 -1.860 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.847 -1.909 -3.512 1.00 0.00 C ATOM 0 H ILE A 33 8.374 0.710 -4.869 1.00 0.00 H new ATOM 0 HA ILE A 33 8.029 0.642 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 33 10.346 0.588 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.521 -1.479 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.753 -1.400 -3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.818 0.254 -1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.087 1.876 -1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.461 0.628 -0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.655 -2.981 -3.472 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.975 -1.602 -4.550 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.754 -1.682 -2.952 1.00 0.00 H new ATOM 480 N ARG A 34 9.099 3.388 -3.446 1.00 0.00 N ATOM 481 CA ARG A 34 9.296 4.812 -3.233 1.00 0.00 C ATOM 482 C ARG A 34 8.156 5.385 -2.389 1.00 0.00 C ATOM 483 O ARG A 34 8.382 5.873 -1.283 1.00 0.00 O ATOM 484 CB ARG A 34 9.363 5.563 -4.565 1.00 0.00 C ATOM 485 CG ARG A 34 10.339 6.738 -4.483 1.00 0.00 C ATOM 486 CD ARG A 34 11.739 6.321 -4.940 1.00 0.00 C ATOM 487 NE ARG A 34 12.494 7.506 -5.403 1.00 0.00 N ATOM 488 CZ ARG A 34 13.828 7.550 -5.515 1.00 0.00 C ATOM 489 NH1 ARG A 34 14.563 6.475 -5.197 1.00 0.00 N ATOM 490 NH2 ARG A 34 14.428 8.669 -5.944 1.00 0.00 N ATOM 0 H ARG A 34 9.253 3.074 -4.404 1.00 0.00 H new ATOM 0 HA ARG A 34 10.242 4.942 -2.707 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.675 4.881 -5.356 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.371 5.928 -4.831 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.979 7.558 -5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.382 7.109 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.270 5.839 -4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.665 5.589 -5.745 1.00 0.00 H new ATOM 0 HE ARG A 34 11.966 8.342 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.106 5.624 -4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.579 6.508 -5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.869 9.487 -6.185 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.444 8.702 -6.029 1.00 0.00 H new ATOM 504 N ARG A 35 6.954 5.306 -2.943 1.00 0.00 N ATOM 505 CA ARG A 35 5.779 5.811 -2.255 1.00 0.00 C ATOM 506 C ARG A 35 5.614 5.113 -0.903 1.00 0.00 C ATOM 507 O ARG A 35 5.672 5.757 0.143 1.00 0.00 O ATOM 508 CB ARG A 35 4.515 5.593 -3.090 1.00 0.00 C ATOM 509 CG ARG A 35 4.471 6.556 -4.278 1.00 0.00 C ATOM 510 CD ARG A 35 4.175 5.808 -5.579 1.00 0.00 C ATOM 511 NE ARG A 35 3.694 6.756 -6.610 1.00 0.00 N ATOM 512 CZ ARG A 35 4.466 7.677 -7.202 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.760 7.781 -6.869 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.944 8.495 -8.126 1.00 0.00 N ATOM 0 H ARG A 35 6.770 4.900 -3.860 1.00 0.00 H new ATOM 0 HA ARG A 35 5.920 6.881 -2.101 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.485 4.564 -3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.633 5.738 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.706 7.314 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.424 7.078 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.074 5.302 -5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.424 5.038 -5.403 1.00 0.00 H new ATOM 0 HE ARG A 35 2.714 6.705 -6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.157 7.159 -6.165 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.348 8.482 -7.320 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.959 8.416 -8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.532 9.196 -8.577 1.00 0.00 H new ATOM 528 N LEU A 36 5.413 3.805 -0.969 1.00 0.00 N ATOM 529 CA LEU A 36 5.240 3.013 0.237 1.00 0.00 C ATOM 530 C LEU A 36 6.221 3.498 1.306 1.00 0.00 C ATOM 531 O LEU A 36 5.839 3.702 2.458 1.00 0.00 O ATOM 532 CB LEU A 36 5.364 1.521 -0.080 1.00 0.00 C ATOM 533 CG LEU A 36 4.229 0.914 -0.907 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.565 -0.517 -1.331 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.900 0.991 -0.154 1.00 0.00 C ATOM 0 H LEU A 36 5.366 3.274 -1.839 1.00 0.00 H new ATOM 0 HA LEU A 36 4.236 3.148 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.301 1.360 -0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.434 0.975 0.861 1.00 0.00 H new ATOM 0 HG LEU A 36 4.117 1.502 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.742 -0.925 -1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.473 -0.514 -1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.719 -1.132 -0.445 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.110 0.553 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.981 0.442 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.660 2.033 0.056 1.00 0.00 H new ATOM 547 N ARG A 37 7.466 3.670 0.887 1.00 0.00 N ATOM 548 CA ARG A 37 8.504 4.128 1.795 1.00 0.00 C ATOM 549 C ARG A 37 8.102 5.460 2.432 1.00 0.00 C ATOM 550 O ARG A 37 7.952 5.549 3.650 1.00 0.00 O ATOM 551 CB ARG A 37 9.837 4.302 1.064 1.00 0.00 C ATOM 552 CG ARG A 37 10.780 3.133 1.358 1.00 0.00 C ATOM 553 CD ARG A 37 11.933 3.093 0.353 1.00 0.00 C ATOM 554 NE ARG A 37 13.219 3.317 1.049 1.00 0.00 N ATOM 555 CZ ARG A 37 13.697 4.526 1.374 1.00 0.00 C ATOM 556 NH1 ARG A 37 12.997 5.627 1.068 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.874 4.634 2.004 1.00 0.00 N ATOM 0 H ARG A 37 7.779 3.501 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 37 8.624 3.372 2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.661 4.371 -0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.305 5.237 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.177 3.227 2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.226 2.195 1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.949 2.130 -0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.786 3.856 -0.412 1.00 0.00 H new ATOM 0 HE ARG A 37 13.777 2.500 1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.101 5.545 0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.360 6.547 1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.407 3.796 2.237 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.238 5.554 2.251 1.00 0.00 H new ATOM 571 N GLU A 38 7.940 6.462 1.581 1.00 0.00 N ATOM 572 CA GLU A 38 7.559 7.785 2.046 1.00 0.00 C ATOM 573 C GLU A 38 6.247 7.714 2.830 1.00 0.00 C ATOM 574 O GLU A 38 5.912 8.637 3.571 1.00 0.00 O ATOM 575 CB GLU A 38 7.446 8.765 0.877 1.00 0.00 C ATOM 576 CG GLU A 38 8.816 9.343 0.512 1.00 0.00 C ATOM 577 CD GLU A 38 8.786 10.872 0.523 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.412 11.441 -0.525 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.139 11.439 1.580 1.00 0.00 O ATOM 0 H GLU A 38 8.066 6.385 0.572 1.00 0.00 H new ATOM 0 HA GLU A 38 8.339 8.153 2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.019 8.257 0.012 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.764 9.574 1.140 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.565 8.985 1.218 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.113 8.989 -0.475 1.00 0.00 H new ATOM 586 N ARG A 39 5.540 6.610 2.641 1.00 0.00 N ATOM 587 CA ARG A 39 4.273 6.407 3.321 1.00 0.00 C ATOM 588 C ARG A 39 4.491 5.660 4.639 1.00 0.00 C ATOM 589 O ARG A 39 3.605 5.626 5.491 1.00 0.00 O ATOM 590 CB ARG A 39 3.300 5.611 2.448 1.00 0.00 C ATOM 591 CG ARG A 39 3.099 6.291 1.092 1.00 0.00 C ATOM 592 CD ARG A 39 1.647 6.738 0.912 1.00 0.00 C ATOM 593 NE ARG A 39 1.605 8.127 0.404 1.00 0.00 N ATOM 594 CZ ARG A 39 1.656 9.215 1.185 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.752 9.081 2.515 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.612 10.437 0.636 1.00 0.00 N ATOM 0 H ARG A 39 5.821 5.846 2.026 1.00 0.00 H new ATOM 0 HA ARG A 39 3.844 7.389 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.682 4.601 2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.341 5.518 2.958 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.761 7.153 1.012 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.373 5.603 0.292 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.136 6.072 0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.117 6.673 1.862 1.00 0.00 H new ATOM 0 HE ARG A 39 1.533 8.265 -0.604 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.786 8.151 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.791 9.909 3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.540 10.539 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.651 11.265 1.231 1.00 0.00 H new ATOM 610 N GLY A 40 5.676 5.081 4.765 1.00 0.00 N ATOM 611 CA GLY A 40 6.023 4.338 5.964 1.00 0.00 C ATOM 612 C GLY A 40 5.509 2.899 5.885 1.00 0.00 C ATOM 613 O GLY A 40 5.545 2.168 6.873 1.00 0.00 O ATOM 0 H GLY A 40 6.408 5.112 4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.105 4.335 6.094 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.599 4.832 6.838 1.00 0.00 H new ATOM 617 N GLU A 41 5.043 2.535 4.699 1.00 0.00 N ATOM 618 CA GLU A 41 4.523 1.197 4.477 1.00 0.00 C ATOM 619 C GLU A 41 5.672 0.209 4.265 1.00 0.00 C ATOM 620 O GLU A 41 6.769 0.603 3.872 1.00 0.00 O ATOM 621 CB GLU A 41 3.554 1.174 3.293 1.00 0.00 C ATOM 622 CG GLU A 41 2.475 2.248 3.447 1.00 0.00 C ATOM 623 CD GLU A 41 1.141 1.628 3.868 1.00 0.00 C ATOM 624 OE1 GLU A 41 1.183 0.500 4.403 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.109 2.298 3.645 1.00 0.00 O ATOM 0 H GLU A 41 5.015 3.144 3.881 1.00 0.00 H new ATOM 0 HA GLU A 41 3.967 0.893 5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.103 1.336 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.087 0.192 3.220 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.790 2.981 4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.351 2.782 2.505 1.00 0.00 H new ATOM 632 N PRO A 42 5.373 -1.089 4.540 1.00 0.00 N ATOM 633 CA PRO A 42 6.368 -2.136 4.383 1.00 0.00 C ATOM 634 C PRO A 42 6.590 -2.464 2.905 1.00 0.00 C ATOM 635 O PRO A 42 5.669 -2.908 2.220 1.00 0.00 O ATOM 636 CB PRO A 42 5.829 -3.313 5.179 1.00 0.00 C ATOM 637 CG PRO A 42 4.345 -3.045 5.366 1.00 0.00 C ATOM 638 CD PRO A 42 4.084 -1.592 5.007 1.00 0.00 C ATOM 0 HA PRO A 42 7.351 -1.841 4.750 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.993 -4.251 4.648 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.335 -3.398 6.141 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.755 -3.707 4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.048 -3.243 6.396 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.321 -1.506 4.233 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.728 -1.029 5.869 1.00 0.00 H new ATOM 646 N ILE A 43 7.815 -2.234 2.458 1.00 0.00 N ATOM 647 CA ILE A 43 8.169 -2.500 1.075 1.00 0.00 C ATOM 648 C ILE A 43 7.912 -3.976 0.762 1.00 0.00 C ATOM 649 O ILE A 43 7.725 -4.345 -0.397 1.00 0.00 O ATOM 650 CB ILE A 43 9.605 -2.053 0.793 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.569 -2.613 1.842 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.695 -0.530 0.688 1.00 0.00 C ATOM 653 CD1 ILE A 43 12.014 -2.566 1.339 1.00 0.00 C ATOM 0 H ILE A 43 8.575 -1.866 3.030 1.00 0.00 H new ATOM 0 HA ILE A 43 7.540 -1.916 0.402 1.00 0.00 H new ATOM 0 HB ILE A 43 9.906 -2.460 -0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.482 -2.039 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.296 -3.641 2.080 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.726 -0.239 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.056 -0.183 -0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.367 -0.081 1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.679 -2.969 2.103 1.00 0.00 H new ATOM 0 HD12 ILE A 43 12.102 -3.161 0.430 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.291 -1.534 1.125 1.00 0.00 H new ATOM 665 N ARG A 44 7.911 -4.780 1.815 1.00 0.00 N ATOM 666 CA ARG A 44 7.680 -6.207 1.667 1.00 0.00 C ATOM 667 C ARG A 44 7.079 -6.783 2.950 1.00 0.00 C ATOM 668 O ARG A 44 7.744 -6.831 3.984 1.00 0.00 O ATOM 669 CB ARG A 44 8.981 -6.945 1.345 1.00 0.00 C ATOM 670 CG ARG A 44 8.736 -8.448 1.196 1.00 0.00 C ATOM 671 CD ARG A 44 7.821 -8.739 0.005 1.00 0.00 C ATOM 672 NE ARG A 44 8.223 -10.007 -0.643 1.00 0.00 N ATOM 673 CZ ARG A 44 9.267 -10.128 -1.475 1.00 0.00 C ATOM 674 NH1 ARG A 44 10.020 -9.058 -1.764 1.00 0.00 N ATOM 675 NH2 ARG A 44 9.558 -11.318 -2.017 1.00 0.00 N ATOM 0 H ARG A 44 8.067 -4.470 2.774 1.00 0.00 H new ATOM 0 HA ARG A 44 6.983 -6.346 0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.409 -6.550 0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.709 -6.768 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.687 -8.964 1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.286 -8.839 2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.785 -8.804 0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.874 -7.921 -0.713 1.00 0.00 H new ATOM 0 HE ARG A 44 7.671 -10.841 -0.444 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.799 -8.152 -1.351 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.815 -9.149 -2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.985 -12.133 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.353 -11.409 -2.650 1.00 0.00 H new ATOM 689 N LEU A 45 5.828 -7.206 2.842 1.00 0.00 N ATOM 690 CA LEU A 45 5.130 -7.777 3.982 1.00 0.00 C ATOM 691 C LEU A 45 5.661 -9.187 4.245 1.00 0.00 C ATOM 692 O LEU A 45 6.648 -9.605 3.642 1.00 0.00 O ATOM 693 CB LEU A 45 3.616 -7.720 3.766 1.00 0.00 C ATOM 694 CG LEU A 45 2.919 -6.442 4.239 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.745 -6.088 3.323 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.489 -6.561 5.702 1.00 0.00 C ATOM 0 H LEU A 45 5.280 -7.165 1.983 1.00 0.00 H new ATOM 0 HA LEU A 45 5.323 -7.191 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.416 -7.847 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.163 -8.568 4.279 1.00 0.00 H new ATOM 0 HG LEU A 45 3.633 -5.621 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.267 -5.176 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.110 -5.932 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.021 -6.903 3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.996 -5.640 6.013 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.798 -7.397 5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.366 -6.732 6.326 1.00 0.00 H new ATOM 708 N PHE A 46 4.982 -9.882 5.146 1.00 0.00 N ATOM 709 CA PHE A 46 5.373 -11.237 5.496 1.00 0.00 C ATOM 710 C PHE A 46 4.734 -12.254 4.549 1.00 0.00 C ATOM 711 O PHE A 46 3.880 -13.039 4.960 1.00 0.00 O ATOM 712 CB PHE A 46 4.870 -11.494 6.918 1.00 0.00 C ATOM 713 CG PHE A 46 5.294 -12.847 7.493 1.00 0.00 C ATOM 714 CD1 PHE A 46 6.614 -13.157 7.599 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.351 -13.740 7.898 1.00 0.00 C ATOM 716 CE1 PHE A 46 7.008 -14.413 8.132 1.00 0.00 C ATOM 717 CE2 PHE A 46 4.745 -14.995 8.432 1.00 0.00 C ATOM 718 CZ PHE A 46 6.065 -15.305 8.538 1.00 0.00 C ATOM 0 H PHE A 46 4.164 -9.532 5.644 1.00 0.00 H new ATOM 0 HA PHE A 46 6.455 -11.343 5.422 1.00 0.00 H new ATOM 0 HB2 PHE A 46 5.237 -10.702 7.571 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.782 -11.433 6.924 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.363 -12.448 7.278 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.303 -13.494 7.813 1.00 0.00 H new ATOM 0 HE1 PHE A 46 8.056 -14.660 8.215 1.00 0.00 H new ATOM 0 HE2 PHE A 46 3.996 -15.704 8.754 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.364 -16.260 8.945 1.00 0.00 H new ATOM 728 N GLY A 47 5.172 -12.208 3.300 1.00 0.00 N ATOM 729 CA GLY A 47 4.653 -13.117 2.291 1.00 0.00 C ATOM 730 C GLY A 47 3.950 -12.348 1.171 1.00 0.00 C ATOM 731 O GLY A 47 2.810 -12.654 0.823 1.00 0.00 O ATOM 0 H GLY A 47 5.880 -11.556 2.963 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.469 -13.708 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.955 -13.816 2.751 1.00 0.00 H new ATOM 735 N GLU A 48 4.658 -11.363 0.637 1.00 0.00 N ATOM 736 CA GLU A 48 4.116 -10.548 -0.437 1.00 0.00 C ATOM 737 C GLU A 48 5.017 -10.630 -1.671 1.00 0.00 C ATOM 738 O GLU A 48 6.163 -11.067 -1.580 1.00 0.00 O ATOM 739 CB GLU A 48 3.934 -9.098 0.014 1.00 0.00 C ATOM 740 CG GLU A 48 2.471 -8.809 0.356 1.00 0.00 C ATOM 741 CD GLU A 48 2.239 -7.309 0.548 1.00 0.00 C ATOM 742 OE1 GLU A 48 3.225 -6.621 0.887 1.00 0.00 O ATOM 743 OE2 GLU A 48 1.079 -6.885 0.351 1.00 0.00 O ATOM 0 H GLU A 48 5.602 -11.111 0.928 1.00 0.00 H new ATOM 0 HA GLU A 48 3.133 -10.937 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.560 -8.903 0.885 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.267 -8.424 -0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.827 -9.181 -0.441 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.194 -9.343 1.265 1.00 0.00 H new ATOM 750 N THR A 49 4.464 -10.202 -2.797 1.00 0.00 N ATOM 751 CA THR A 49 5.203 -10.221 -4.048 1.00 0.00 C ATOM 752 C THR A 49 5.112 -8.860 -4.742 1.00 0.00 C ATOM 753 O THR A 49 4.432 -7.957 -4.258 1.00 0.00 O ATOM 754 CB THR A 49 4.664 -11.374 -4.897 1.00 0.00 C ATOM 755 OG1 THR A 49 5.496 -11.370 -6.055 1.00 0.00 O ATOM 756 CG2 THR A 49 3.263 -11.093 -5.444 1.00 0.00 C ATOM 0 H THR A 49 3.513 -9.840 -2.869 1.00 0.00 H new ATOM 0 HA THR A 49 6.266 -10.393 -3.878 1.00 0.00 H new ATOM 0 HB THR A 49 4.644 -12.286 -4.301 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.437 -11.367 -5.782 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.928 -11.942 -6.039 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.573 -10.936 -4.615 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.289 -10.200 -6.068 1.00 0.00 H new ATOM 764 N ASP A 50 5.807 -8.757 -5.865 1.00 0.00 N ATOM 765 CA ASP A 50 5.813 -7.522 -6.631 1.00 0.00 C ATOM 766 C ASP A 50 4.372 -7.059 -6.854 1.00 0.00 C ATOM 767 O ASP A 50 4.057 -5.886 -6.659 1.00 0.00 O ATOM 768 CB ASP A 50 6.461 -7.727 -8.001 1.00 0.00 C ATOM 769 CG ASP A 50 7.977 -7.936 -7.975 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.573 -7.631 -6.920 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.505 -8.395 -9.011 1.00 0.00 O ATOM 0 H ASP A 50 6.370 -9.509 -6.263 1.00 0.00 H new ATOM 0 HA ASP A 50 6.382 -6.780 -6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.999 -8.590 -8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.239 -6.861 -8.624 1.00 0.00 H new ATOM 776 N TYR A 51 3.536 -8.003 -7.259 1.00 0.00 N ATOM 777 CA TYR A 51 2.136 -7.706 -7.511 1.00 0.00 C ATOM 778 C TYR A 51 1.441 -7.222 -6.237 1.00 0.00 C ATOM 779 O TYR A 51 0.960 -6.092 -6.179 1.00 0.00 O ATOM 780 CB TYR A 51 1.499 -9.024 -7.956 1.00 0.00 C ATOM 781 CG TYR A 51 0.268 -8.850 -8.848 1.00 0.00 C ATOM 782 CD1 TYR A 51 0.358 -8.113 -10.011 1.00 0.00 C ATOM 783 CD2 TYR A 51 -0.932 -9.430 -8.489 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.801 -7.949 -10.851 1.00 0.00 C ATOM 785 CE2 TYR A 51 -2.090 -9.266 -9.328 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.967 -8.533 -10.468 1.00 0.00 C ATOM 787 OH TYR A 51 -3.062 -8.379 -11.261 1.00 0.00 O ATOM 0 H TYR A 51 3.801 -8.975 -7.419 1.00 0.00 H new ATOM 0 HA TYR A 51 2.039 -6.921 -8.261 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.243 -9.613 -8.492 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.217 -9.596 -7.072 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.297 -7.659 -10.292 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.002 -10.007 -7.579 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.745 -7.375 -11.764 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.035 -9.714 -9.059 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.823 -8.852 -10.863 1.00 0.00 H new ATOM 797 N ASP A 52 1.410 -8.102 -5.247 1.00 0.00 N ATOM 798 CA ASP A 52 0.781 -7.779 -3.978 1.00 0.00 C ATOM 799 C ASP A 52 1.237 -6.390 -3.527 1.00 0.00 C ATOM 800 O ASP A 52 0.412 -5.516 -3.265 1.00 0.00 O ATOM 801 CB ASP A 52 1.180 -8.783 -2.894 1.00 0.00 C ATOM 802 CG ASP A 52 0.027 -9.292 -2.028 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.374 -8.537 -1.116 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.428 -10.425 -2.297 1.00 0.00 O ATOM 0 H ASP A 52 1.810 -9.039 -5.298 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.299 -7.811 -4.119 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.661 -9.637 -3.371 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.924 -8.319 -2.246 1.00 0.00 H new ATOM 809 N ALA A 53 2.550 -6.229 -3.449 1.00 0.00 N ATOM 810 CA ALA A 53 3.126 -4.962 -3.035 1.00 0.00 C ATOM 811 C ALA A 53 2.656 -3.858 -3.985 1.00 0.00 C ATOM 812 O ALA A 53 2.213 -2.800 -3.542 1.00 0.00 O ATOM 813 CB ALA A 53 4.651 -5.083 -2.990 1.00 0.00 C ATOM 0 H ALA A 53 3.231 -6.956 -3.666 1.00 0.00 H new ATOM 0 HA ALA A 53 2.791 -4.698 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.082 -4.132 -2.679 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.934 -5.859 -2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.025 -5.345 -3.980 1.00 0.00 H new ATOM 819 N PHE A 54 2.770 -4.143 -5.274 1.00 0.00 N ATOM 820 CA PHE A 54 2.363 -3.188 -6.290 1.00 0.00 C ATOM 821 C PHE A 54 0.899 -2.783 -6.107 1.00 0.00 C ATOM 822 O PHE A 54 0.597 -1.610 -5.892 1.00 0.00 O ATOM 823 CB PHE A 54 2.522 -3.881 -7.645 1.00 0.00 C ATOM 824 CG PHE A 54 1.707 -3.242 -8.771 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.934 -1.948 -9.125 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.755 -3.967 -9.417 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.177 -1.355 -10.169 1.00 0.00 C ATOM 828 CE2 PHE A 54 -0.001 -3.373 -10.462 1.00 0.00 C ATOM 829 CZ PHE A 54 0.226 -2.080 -10.816 1.00 0.00 C ATOM 0 H PHE A 54 3.138 -5.022 -5.638 1.00 0.00 H new ATOM 0 HA PHE A 54 2.973 -2.287 -6.219 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.576 -3.873 -7.924 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.226 -4.925 -7.544 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.690 -1.372 -8.612 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.574 -4.994 -9.135 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.356 -0.328 -10.450 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.757 -3.949 -10.976 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.349 -1.629 -11.611 1.00 0.00 H new ATOM 839 N GLN A 55 0.027 -3.777 -6.198 1.00 0.00 N ATOM 840 CA GLN A 55 -1.398 -3.539 -6.044 1.00 0.00 C ATOM 841 C GLN A 55 -1.669 -2.750 -4.762 1.00 0.00 C ATOM 842 O GLN A 55 -2.404 -1.763 -4.780 1.00 0.00 O ATOM 843 CB GLN A 55 -2.177 -4.856 -6.053 1.00 0.00 C ATOM 844 CG GLN A 55 -2.055 -5.557 -7.408 1.00 0.00 C ATOM 845 CD GLN A 55 -3.100 -5.031 -8.394 1.00 0.00 C ATOM 846 OE1 GLN A 55 -4.308 -5.563 -8.237 1.00 0.00 O flip ATOM 847 NE2 GLN A 55 -2.827 -4.196 -9.241 1.00 0.00 N flip ATOM 0 H GLN A 55 0.280 -4.749 -6.376 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.742 -2.946 -6.891 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.801 -5.510 -5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.227 -4.663 -5.833 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.056 -5.400 -7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.181 -6.632 -7.278 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.878 -3.828 -9.307 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.548 -3.866 -9.883 1.00 0.00 H new ATOM 856 N ARG A 56 -1.062 -3.213 -3.680 1.00 0.00 N ATOM 857 CA ARG A 56 -1.229 -2.562 -2.392 1.00 0.00 C ATOM 858 C ARG A 56 -1.029 -1.052 -2.530 1.00 0.00 C ATOM 859 O ARG A 56 -1.932 -0.273 -2.229 1.00 0.00 O ATOM 860 CB ARG A 56 -0.235 -3.110 -1.365 1.00 0.00 C ATOM 861 CG ARG A 56 -0.742 -2.888 0.061 1.00 0.00 C ATOM 862 CD ARG A 56 0.036 -3.747 1.060 1.00 0.00 C ATOM 863 NE ARG A 56 -0.699 -5.004 1.326 1.00 0.00 N ATOM 864 CZ ARG A 56 -1.850 -5.070 2.009 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.404 -3.953 2.499 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.447 -6.254 2.202 1.00 0.00 N ATOM 0 H ARG A 56 -0.453 -4.032 -3.668 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.242 -2.767 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.078 -4.175 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.731 -2.621 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.643 -1.835 0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.803 -3.132 0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.027 -3.972 0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.181 -3.197 1.990 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.305 -5.874 0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.950 -3.052 2.352 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.280 -4.004 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.025 -7.105 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.323 -6.305 2.722 1.00 0.00 H new ATOM 880 N LEU A 57 0.160 -0.684 -2.985 1.00 0.00 N ATOM 881 CA LEU A 57 0.490 0.720 -3.166 1.00 0.00 C ATOM 882 C LEU A 57 -0.445 1.327 -4.214 1.00 0.00 C ATOM 883 O LEU A 57 -1.052 2.371 -3.979 1.00 0.00 O ATOM 884 CB LEU A 57 1.974 0.882 -3.499 1.00 0.00 C ATOM 885 CG LEU A 57 2.424 2.292 -3.886 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.150 2.569 -5.365 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.781 3.342 -2.978 1.00 0.00 C ATOM 0 H LEU A 57 0.906 -1.333 -3.234 1.00 0.00 H new ATOM 0 HA LEU A 57 0.333 1.272 -2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.557 0.560 -2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.218 0.206 -4.319 1.00 0.00 H new ATOM 0 HG LEU A 57 3.502 2.357 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.479 3.578 -5.613 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.693 1.849 -5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.082 2.478 -5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.118 4.335 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.696 3.285 -3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.070 3.155 -1.944 1.00 0.00 H new ATOM 899 N ARG A 58 -0.532 0.648 -5.348 1.00 0.00 N ATOM 900 CA ARG A 58 -1.383 1.108 -6.433 1.00 0.00 C ATOM 901 C ARG A 58 -2.752 1.525 -5.893 1.00 0.00 C ATOM 902 O ARG A 58 -3.441 2.342 -6.502 1.00 0.00 O ATOM 903 CB ARG A 58 -1.570 0.015 -7.487 1.00 0.00 C ATOM 904 CG ARG A 58 -1.071 0.483 -8.856 1.00 0.00 C ATOM 905 CD ARG A 58 -2.113 1.366 -9.547 1.00 0.00 C ATOM 906 NE ARG A 58 -2.134 1.081 -10.999 1.00 0.00 N ATOM 907 CZ ARG A 58 -2.468 -0.104 -11.527 1.00 0.00 C ATOM 908 NH1 ARG A 58 -2.809 -1.122 -10.726 1.00 0.00 N ATOM 909 NH2 ARG A 58 -2.459 -0.272 -12.857 1.00 0.00 N ATOM 0 H ARG A 58 -0.027 -0.217 -5.540 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.895 1.965 -6.897 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.029 -0.882 -7.186 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.624 -0.255 -7.553 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.140 1.038 -8.738 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.850 -0.382 -9.481 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.098 1.184 -9.118 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.881 2.417 -9.378 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.878 1.834 -11.638 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.814 -0.995 -9.714 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.063 -2.024 -11.128 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.198 0.503 -13.467 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.713 -1.174 -13.259 1.00 0.00 H new ATOM 923 N LYS A 59 -3.106 0.946 -4.755 1.00 0.00 N ATOM 924 CA LYS A 59 -4.380 1.248 -4.126 1.00 0.00 C ATOM 925 C LYS A 59 -4.193 2.393 -3.128 1.00 0.00 C ATOM 926 O LYS A 59 -5.076 3.235 -2.971 1.00 0.00 O ATOM 927 CB LYS A 59 -4.985 -0.014 -3.508 1.00 0.00 C ATOM 928 CG LYS A 59 -6.478 -0.120 -3.827 1.00 0.00 C ATOM 929 CD LYS A 59 -7.090 -1.364 -3.180 1.00 0.00 C ATOM 930 CE LYS A 59 -8.610 -1.380 -3.353 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.239 -2.237 -2.323 1.00 0.00 N ATOM 0 H LYS A 59 -2.532 0.269 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.101 1.588 -4.870 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.465 -0.894 -3.887 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.841 0.001 -2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.994 0.771 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.621 -0.160 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.660 -2.260 -3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.841 -1.387 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.001 -0.365 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.865 -1.748 -4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.271 -2.237 -2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.878 -3.208 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.010 -1.868 -1.378 1.00 0.00 H new ATOM 945 N ILE A 60 -3.038 2.386 -2.479 1.00 0.00 N ATOM 946 CA ILE A 60 -2.724 3.413 -1.500 1.00 0.00 C ATOM 947 C ILE A 60 -2.721 4.781 -2.186 1.00 0.00 C ATOM 948 O ILE A 60 -3.289 5.741 -1.666 1.00 0.00 O ATOM 949 CB ILE A 60 -1.415 3.084 -0.779 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.588 1.879 0.148 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.877 4.308 -0.034 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.301 1.597 0.925 1.00 0.00 C ATOM 0 H ILE A 60 -2.308 1.686 -2.612 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.489 3.446 -0.724 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.672 2.810 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.405 2.066 0.845 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.863 1.002 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.054 4.047 0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.692 5.114 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.609 4.636 0.704 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.451 0.736 1.576 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.508 1.386 0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.042 2.467 1.528 1.00 0.00 H new ATOM 964 N GLU A 61 -2.076 4.826 -3.342 1.00 0.00 N ATOM 965 CA GLU A 61 -1.992 6.061 -4.104 1.00 0.00 C ATOM 966 C GLU A 61 -3.391 6.631 -4.346 1.00 0.00 C ATOM 967 O GLU A 61 -3.554 7.841 -4.502 1.00 0.00 O ATOM 968 CB GLU A 61 -1.254 5.840 -5.426 1.00 0.00 C ATOM 969 CG GLU A 61 0.210 5.469 -5.181 1.00 0.00 C ATOM 970 CD GLU A 61 1.018 6.691 -4.738 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.488 7.418 -5.639 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.146 6.870 -3.507 1.00 0.00 O ATOM 0 H GLU A 61 -1.607 4.028 -3.770 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.421 6.786 -3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.744 5.048 -5.992 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.307 6.744 -6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.270 4.693 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.641 5.054 -6.092 1.00 0.00 H new ATOM 979 N ILE A 62 -4.366 5.734 -4.370 1.00 0.00 N ATOM 980 CA ILE A 62 -5.745 6.133 -4.590 1.00 0.00 C ATOM 981 C ILE A 62 -6.306 6.747 -3.305 1.00 0.00 C ATOM 982 O ILE A 62 -6.741 7.897 -3.301 1.00 0.00 O ATOM 983 CB ILE A 62 -6.567 4.955 -5.117 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.957 4.395 -6.405 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.034 5.348 -5.301 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.698 3.135 -6.859 1.00 0.00 C ATOM 0 H ILE A 62 -4.228 4.732 -4.241 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.800 6.901 -5.362 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.539 4.158 -4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.000 5.150 -7.190 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.904 4.164 -6.243 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.596 4.493 -5.676 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.449 5.663 -4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.104 6.169 -6.014 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.245 2.757 -7.776 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.632 2.374 -6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.745 3.375 -7.044 1.00 0.00 H new ATOM 998 N LEU A 63 -6.276 5.952 -2.246 1.00 0.00 N ATOM 999 CA LEU A 63 -6.775 6.402 -0.958 1.00 0.00 C ATOM 1000 C LEU A 63 -6.087 7.715 -0.579 1.00 0.00 C ATOM 1001 O LEU A 63 -6.734 8.758 -0.497 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.619 5.301 0.093 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.252 3.951 -0.251 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.400 2.795 0.276 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.694 3.878 0.256 1.00 0.00 C ATOM 0 H LEU A 63 -5.914 4.999 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.844 6.606 -1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.555 5.146 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -7.052 5.655 1.029 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.286 3.856 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.873 1.847 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.408 2.840 -0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.311 2.873 1.360 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.121 2.909 -0.001 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.706 4.004 1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.283 4.669 -0.208 1.00 0.00 H new