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 -42:sc= 0.239 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.351 K(o=-0.35,f=-3!) 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 X(o=0,f=0.12) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.639 -1.223 -13.903 1.00 0.00 N ATOM 346 CA THR A 26 1.961 0.120 -14.355 1.00 0.00 C ATOM 347 C THR A 26 3.163 0.669 -13.583 1.00 0.00 C ATOM 348 O THR A 26 4.034 1.316 -14.161 1.00 0.00 O ATOM 349 CB THR A 26 0.704 0.981 -14.214 1.00 0.00 C ATOM 350 OG1 THR A 26 0.442 0.986 -12.813 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.532 0.315 -14.822 1.00 0.00 C ATOM 0 HA THR A 26 2.259 0.123 -15.404 1.00 0.00 H new ATOM 0 HB THR A 26 0.869 1.946 -14.693 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.583 0.086 -12.451 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.396 0.967 -14.695 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.364 0.137 -15.884 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.718 -0.635 -14.320 1.00 0.00 H new ATOM 359 N LEU A 27 3.171 0.390 -12.287 1.00 0.00 N ATOM 360 CA LEU A 27 4.251 0.847 -11.430 1.00 0.00 C ATOM 361 C LEU A 27 5.175 -0.330 -11.110 1.00 0.00 C ATOM 362 O LEU A 27 4.709 -1.442 -10.869 1.00 0.00 O ATOM 363 CB LEU A 27 3.691 1.544 -10.188 1.00 0.00 C ATOM 364 CG LEU A 27 2.656 2.642 -10.445 1.00 0.00 C ATOM 365 CD1 LEU A 27 1.805 2.895 -9.199 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.328 3.921 -10.951 1.00 0.00 C ATOM 0 H LEU A 27 2.446 -0.147 -11.810 1.00 0.00 H new ATOM 0 HA LEU A 27 4.854 1.596 -11.943 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.239 0.789 -9.545 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.523 1.979 -9.633 1.00 0.00 H new ATOM 0 HG LEU A 27 1.982 2.300 -11.231 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.078 3.679 -9.408 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.282 1.979 -8.924 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.448 3.207 -8.376 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.571 4.685 -11.126 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.039 4.278 -10.206 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.854 3.712 -11.882 1.00 0.00 H new ATOM 378 N SER A 28 6.469 -0.044 -11.118 1.00 0.00 N ATOM 379 CA SER A 28 7.463 -1.064 -10.831 1.00 0.00 C ATOM 380 C SER A 28 7.713 -1.142 -9.324 1.00 0.00 C ATOM 381 O SER A 28 7.403 -0.205 -8.590 1.00 0.00 O ATOM 382 CB SER A 28 8.771 -0.782 -11.572 1.00 0.00 C ATOM 383 OG SER A 28 9.420 0.388 -11.083 1.00 0.00 O ATOM 0 H SER A 28 6.852 0.880 -11.319 1.00 0.00 H new ATOM 0 HA SER A 28 7.079 -2.023 -11.179 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.439 -1.637 -11.467 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.567 -0.665 -12.636 1.00 0.00 H new ATOM 0 HG SER A 28 10.252 0.533 -11.580 1.00 0.00 H new ATOM 389 N ARG A 29 8.271 -2.269 -8.907 1.00 0.00 N ATOM 390 CA ARG A 29 8.566 -2.482 -7.500 1.00 0.00 C ATOM 391 C ARG A 29 9.034 -1.177 -6.852 1.00 0.00 C ATOM 392 O ARG A 29 8.384 -0.664 -5.942 1.00 0.00 O ATOM 393 CB ARG A 29 9.648 -3.549 -7.319 1.00 0.00 C ATOM 394 CG ARG A 29 10.541 -3.640 -8.558 1.00 0.00 C ATOM 395 CD ARG A 29 11.994 -3.920 -8.168 1.00 0.00 C ATOM 396 NE ARG A 29 12.424 -5.223 -8.721 1.00 0.00 N ATOM 397 CZ ARG A 29 12.023 -6.410 -8.246 1.00 0.00 C ATOM 398 NH1 ARG A 29 11.180 -6.465 -7.206 1.00 0.00 N ATOM 399 NH2 ARG A 29 12.465 -7.542 -8.810 1.00 0.00 N ATOM 0 H ARG A 29 8.527 -3.044 -9.519 1.00 0.00 H new ATOM 0 HA ARG A 29 7.650 -2.824 -7.018 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.255 -3.312 -6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.182 -4.516 -7.130 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.178 -4.431 -9.215 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.485 -2.708 -9.120 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.639 -3.126 -8.543 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.093 -3.926 -7.083 1.00 0.00 H new ATOM 0 HE ARG A 29 13.066 -5.217 -9.514 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.844 -5.603 -6.776 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.875 -7.368 -6.844 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.107 -7.501 -9.601 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.159 -8.445 -8.448 1.00 0.00 H new ATOM 413 N GLN A 30 10.157 -0.678 -7.346 1.00 0.00 N ATOM 414 CA GLN A 30 10.719 0.557 -6.827 1.00 0.00 C ATOM 415 C GLN A 30 9.638 1.636 -6.738 1.00 0.00 C ATOM 416 O GLN A 30 9.349 2.143 -5.655 1.00 0.00 O ATOM 417 CB GLN A 30 11.894 1.028 -7.686 1.00 0.00 C ATOM 418 CG GLN A 30 12.575 2.249 -7.062 1.00 0.00 C ATOM 419 CD GLN A 30 12.286 3.512 -7.875 1.00 0.00 C ATOM 420 OE1 GLN A 30 11.459 3.530 -8.771 1.00 0.00 O ATOM 421 NE2 GLN A 30 13.014 4.566 -7.514 1.00 0.00 N ATOM 0 H GLN A 30 10.693 -1.107 -8.100 1.00 0.00 H new ATOM 0 HA GLN A 30 11.099 0.367 -5.823 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.617 0.220 -7.794 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.541 1.276 -8.687 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.224 2.382 -6.039 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.651 2.083 -7.011 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.690 4.483 -6.755 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.896 5.457 -7.997 1.00 0.00 H new ATOM 430 N GLU A 31 9.069 1.956 -7.892 1.00 0.00 N ATOM 431 CA GLU A 31 8.026 2.965 -7.957 1.00 0.00 C ATOM 432 C GLU A 31 6.993 2.733 -6.853 1.00 0.00 C ATOM 433 O GLU A 31 6.346 3.674 -6.396 1.00 0.00 O ATOM 434 CB GLU A 31 7.363 2.979 -9.336 1.00 0.00 C ATOM 435 CG GLU A 31 6.953 4.398 -9.733 1.00 0.00 C ATOM 436 CD GLU A 31 8.159 5.339 -9.724 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.843 5.396 -10.769 1.00 0.00 O ATOM 438 OE2 GLU A 31 8.370 5.982 -8.673 1.00 0.00 O ATOM 0 H GLU A 31 9.311 1.534 -8.789 1.00 0.00 H new ATOM 0 HA GLU A 31 8.482 3.942 -7.800 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.051 2.574 -10.078 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.486 2.332 -9.328 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.504 4.386 -10.726 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.194 4.767 -9.044 1.00 0.00 H new ATOM 445 N VAL A 32 6.869 1.475 -6.458 1.00 0.00 N ATOM 446 CA VAL A 32 5.925 1.107 -5.416 1.00 0.00 C ATOM 447 C VAL A 32 6.612 1.208 -4.052 1.00 0.00 C ATOM 448 O VAL A 32 5.979 1.560 -3.059 1.00 0.00 O ATOM 449 CB VAL A 32 5.352 -0.284 -5.696 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.599 -0.822 -4.477 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.452 -0.267 -6.933 1.00 0.00 C ATOM 0 H VAL A 32 7.407 0.697 -6.841 1.00 0.00 H new ATOM 0 HA VAL A 32 5.080 1.795 -5.406 1.00 0.00 H new ATOM 0 HB VAL A 32 6.186 -0.956 -5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.202 -1.812 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.280 -0.889 -3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.778 -0.149 -4.230 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.058 -1.268 -7.110 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.626 0.425 -6.772 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.030 0.053 -7.799 1.00 0.00 H new ATOM 461 N ILE A 33 7.899 0.892 -4.049 1.00 0.00 N ATOM 462 CA ILE A 33 8.678 0.942 -2.824 1.00 0.00 C ATOM 463 C ILE A 33 8.888 2.402 -2.417 1.00 0.00 C ATOM 464 O ILE A 33 8.849 2.732 -1.233 1.00 0.00 O ATOM 465 CB ILE A 33 9.981 0.156 -2.986 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.715 -1.351 -2.987 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.000 0.557 -1.917 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.969 -2.129 -3.391 1.00 0.00 C ATOM 0 H ILE A 33 8.421 0.601 -4.875 1.00 0.00 H new ATOM 0 HA ILE A 33 8.139 0.458 -2.010 1.00 0.00 H new ATOM 0 HB ILE A 33 10.414 0.408 -3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.390 -1.667 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.903 -1.580 -3.677 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.917 -0.016 -2.055 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.221 1.621 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.590 0.353 -0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.753 -3.197 -3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.277 -1.828 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.772 -1.917 -2.685 1.00 0.00 H new ATOM 480 N ARG A 34 9.105 3.237 -3.423 1.00 0.00 N ATOM 481 CA ARG A 34 9.321 4.654 -3.184 1.00 0.00 C ATOM 482 C ARG A 34 8.162 5.239 -2.374 1.00 0.00 C ATOM 483 O ARG A 34 8.327 5.577 -1.203 1.00 0.00 O ATOM 484 CB ARG A 34 9.450 5.421 -4.502 1.00 0.00 C ATOM 485 CG ARG A 34 10.502 6.527 -4.392 1.00 0.00 C ATOM 486 CD ARG A 34 10.509 7.404 -5.646 1.00 0.00 C ATOM 487 NE ARG A 34 11.851 7.996 -5.842 1.00 0.00 N ATOM 488 CZ ARG A 34 12.170 8.813 -6.855 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.247 9.139 -7.769 1.00 0.00 N ATOM 490 NH2 ARG A 34 13.414 9.304 -6.953 1.00 0.00 N ATOM 0 H ARG A 34 9.136 2.960 -4.404 1.00 0.00 H new ATOM 0 HA ARG A 34 10.250 4.758 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.723 4.733 -5.302 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.487 5.856 -4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.298 7.142 -3.515 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.487 6.084 -4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.234 6.809 -6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.764 8.194 -5.551 1.00 0.00 H new ATOM 0 HE ARG A 34 12.578 7.768 -5.164 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.301 8.765 -7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.490 9.761 -8.540 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.117 9.055 -6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.658 9.926 -7.724 1.00 0.00 H new ATOM 504 N ARG A 35 7.015 5.340 -3.030 1.00 0.00 N ATOM 505 CA ARG A 35 5.829 5.877 -2.385 1.00 0.00 C ATOM 506 C ARG A 35 5.626 5.224 -1.017 1.00 0.00 C ATOM 507 O ARG A 35 5.682 5.897 0.011 1.00 0.00 O ATOM 508 CB ARG A 35 4.583 5.647 -3.243 1.00 0.00 C ATOM 509 CG ARG A 35 4.659 6.444 -4.546 1.00 0.00 C ATOM 510 CD ARG A 35 3.945 5.709 -5.681 1.00 0.00 C ATOM 511 NE ARG A 35 3.710 6.633 -6.814 1.00 0.00 N ATOM 512 CZ ARG A 35 2.753 6.463 -7.736 1.00 0.00 C ATOM 513 NH1 ARG A 35 1.935 5.403 -7.666 1.00 0.00 N ATOM 514 NH2 ARG A 35 2.613 7.352 -8.729 1.00 0.00 N ATOM 0 H ARG A 35 6.882 5.059 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 35 5.977 6.950 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.483 4.585 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.694 5.940 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.207 7.426 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.702 6.609 -4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.546 4.861 -6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.996 5.308 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 35 4.315 7.450 -6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.041 4.726 -6.911 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.206 5.274 -8.368 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.235 8.158 -8.783 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.884 7.222 -9.431 1.00 0.00 H new ATOM 528 N LEU A 36 5.395 3.919 -1.048 1.00 0.00 N ATOM 529 CA LEU A 36 5.184 3.167 0.177 1.00 0.00 C ATOM 530 C LEU A 36 6.145 3.674 1.254 1.00 0.00 C ATOM 531 O LEU A 36 5.714 4.096 2.326 1.00 0.00 O ATOM 532 CB LEU A 36 5.297 1.665 -0.090 1.00 0.00 C ATOM 533 CG LEU A 36 4.170 1.044 -0.919 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.456 -0.429 -1.216 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.816 1.238 -0.234 1.00 0.00 C ATOM 0 H LEU A 36 5.349 3.364 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 36 4.173 3.326 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.242 1.477 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.343 1.148 0.869 1.00 0.00 H new ATOM 0 HG LEU A 36 4.124 1.562 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.640 -0.846 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.388 -0.513 -1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.544 -0.979 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.032 0.788 -0.843 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.833 0.761 0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.617 2.303 -0.116 1.00 0.00 H new ATOM 547 N ARG A 37 7.428 3.617 0.931 1.00 0.00 N ATOM 548 CA ARG A 37 8.454 4.065 1.858 1.00 0.00 C ATOM 549 C ARG A 37 8.083 5.431 2.440 1.00 0.00 C ATOM 550 O ARG A 37 7.947 5.576 3.654 1.00 0.00 O ATOM 551 CB ARG A 37 9.815 4.165 1.167 1.00 0.00 C ATOM 552 CG ARG A 37 10.644 2.901 1.402 1.00 0.00 C ATOM 553 CD ARG A 37 12.131 3.237 1.533 1.00 0.00 C ATOM 554 NE ARG A 37 12.890 2.029 1.926 1.00 0.00 N ATOM 555 CZ ARG A 37 14.119 2.054 2.459 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.736 3.226 2.665 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.732 0.908 2.785 1.00 0.00 N ATOM 0 H ARG A 37 7.781 3.267 0.040 1.00 0.00 H new ATOM 0 HA ARG A 37 8.520 3.330 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.673 4.317 0.097 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.355 5.034 1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.300 2.399 2.306 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.496 2.206 0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.510 3.623 0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.271 4.022 2.276 1.00 0.00 H new ATOM 0 HE ARG A 37 12.450 1.120 1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.270 4.098 2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.672 3.245 3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.263 0.016 2.627 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.668 0.928 3.191 1.00 0.00 H new ATOM 571 N GLU A 38 7.930 6.397 1.546 1.00 0.00 N ATOM 572 CA GLU A 38 7.578 7.746 1.956 1.00 0.00 C ATOM 573 C GLU A 38 6.291 7.730 2.784 1.00 0.00 C ATOM 574 O GLU A 38 6.130 8.532 3.702 1.00 0.00 O ATOM 575 CB GLU A 38 7.439 8.669 0.743 1.00 0.00 C ATOM 576 CG GLU A 38 8.750 9.405 0.462 1.00 0.00 C ATOM 577 CD GLU A 38 8.568 10.919 0.599 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.557 11.386 1.758 1.00 0.00 O ATOM 579 OE2 GLU A 38 8.446 11.573 -0.459 1.00 0.00 O ATOM 0 H GLU A 38 8.043 6.272 0.540 1.00 0.00 H new ATOM 0 HA GLU A 38 8.382 8.138 2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.151 8.086 -0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.643 9.392 0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.519 9.063 1.155 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.097 9.166 -0.543 1.00 0.00 H new ATOM 586 N ARG A 39 5.408 6.809 2.428 1.00 0.00 N ATOM 587 CA ARG A 39 4.140 6.679 3.126 1.00 0.00 C ATOM 588 C ARG A 39 4.343 5.964 4.464 1.00 0.00 C ATOM 589 O ARG A 39 3.441 5.938 5.300 1.00 0.00 O ATOM 590 CB ARG A 39 3.127 5.898 2.287 1.00 0.00 C ATOM 591 CG ARG A 39 2.927 6.554 0.919 1.00 0.00 C ATOM 592 CD ARG A 39 1.550 7.215 0.824 1.00 0.00 C ATOM 593 NE ARG A 39 1.700 8.652 0.505 1.00 0.00 N ATOM 594 CZ ARG A 39 0.757 9.576 0.737 1.00 0.00 C ATOM 595 NH1 ARG A 39 -0.409 9.218 1.291 1.00 0.00 N ATOM 596 NH2 ARG A 39 0.980 10.857 0.414 1.00 0.00 N ATOM 0 H ARG A 39 5.545 6.146 1.665 1.00 0.00 H new ATOM 0 HA ARG A 39 3.752 7.683 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.472 4.872 2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.174 5.849 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.705 7.299 0.752 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.030 5.805 0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.954 6.724 0.055 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.015 7.097 1.766 1.00 0.00 H new ATOM 0 HE ARG A 39 2.576 8.959 0.082 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.579 8.243 1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.127 9.921 1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.868 11.129 -0.009 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.262 11.560 0.591 1.00 0.00 H new ATOM 610 N GLY A 40 5.531 5.401 4.624 1.00 0.00 N ATOM 611 CA GLY A 40 5.863 4.688 5.846 1.00 0.00 C ATOM 612 C GLY A 40 5.363 3.243 5.791 1.00 0.00 C ATOM 613 O GLY A 40 5.490 2.501 6.763 1.00 0.00 O ATOM 0 H GLY A 40 6.276 5.424 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.943 4.698 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.419 5.198 6.701 1.00 0.00 H new ATOM 617 N GLU A 41 4.805 2.888 4.643 1.00 0.00 N ATOM 618 CA GLU A 41 4.285 1.545 4.448 1.00 0.00 C ATOM 619 C GLU A 41 5.432 0.561 4.209 1.00 0.00 C ATOM 620 O GLU A 41 6.515 0.957 3.782 1.00 0.00 O ATOM 621 CB GLU A 41 3.281 1.508 3.294 1.00 0.00 C ATOM 622 CG GLU A 41 2.236 2.615 3.440 1.00 0.00 C ATOM 623 CD GLU A 41 1.039 2.134 4.264 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.766 0.916 4.209 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.426 2.996 4.930 1.00 0.00 O ATOM 0 H GLU A 41 4.702 3.507 3.839 1.00 0.00 H new ATOM 0 HA GLU A 41 3.758 1.245 5.354 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.807 1.622 2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.786 0.537 3.269 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.686 3.484 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.899 2.934 2.454 1.00 0.00 H new ATOM 632 N PRO A 42 5.147 -0.736 4.502 1.00 0.00 N ATOM 633 CA PRO A 42 6.142 -1.780 4.324 1.00 0.00 C ATOM 634 C PRO A 42 6.322 -2.118 2.843 1.00 0.00 C ATOM 635 O PRO A 42 5.371 -2.517 2.173 1.00 0.00 O ATOM 636 CB PRO A 42 5.633 -2.954 5.144 1.00 0.00 C ATOM 637 CG PRO A 42 4.153 -2.692 5.372 1.00 0.00 C ATOM 638 CD PRO A 42 3.875 -1.242 5.010 1.00 0.00 C ATOM 0 HA PRO A 42 7.134 -1.478 4.661 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.786 -3.895 4.616 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.167 -3.030 6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.548 -3.361 4.760 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.887 -2.884 6.412 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.090 -1.165 4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.541 -0.674 5.878 1.00 0.00 H new ATOM 646 N ILE A 43 7.550 -1.946 2.374 1.00 0.00 N ATOM 647 CA ILE A 43 7.867 -2.229 0.985 1.00 0.00 C ATOM 648 C ILE A 43 7.381 -3.636 0.631 1.00 0.00 C ATOM 649 O ILE A 43 6.866 -3.862 -0.463 1.00 0.00 O ATOM 650 CB ILE A 43 9.358 -2.008 0.720 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.209 -2.621 1.833 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.664 -0.523 0.515 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.287 -3.541 1.256 1.00 0.00 C ATOM 0 H ILE A 43 8.337 -1.614 2.932 1.00 0.00 H new ATOM 0 HA ILE A 43 7.344 -1.536 0.326 1.00 0.00 H new ATOM 0 HB ILE A 43 9.621 -2.521 -0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.677 -1.828 2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.572 -3.185 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.730 -0.394 0.329 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.098 -0.149 -0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.382 0.033 1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.878 -3.964 2.069 1.00 0.00 H new ATOM 0 HD12 ILE A 43 10.815 -4.347 0.694 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.937 -2.969 0.594 1.00 0.00 H new ATOM 665 N ARG A 44 7.562 -4.545 1.577 1.00 0.00 N ATOM 666 CA ARG A 44 7.148 -5.924 1.379 1.00 0.00 C ATOM 667 C ARG A 44 6.423 -6.444 2.622 1.00 0.00 C ATOM 668 O ARG A 44 6.924 -6.313 3.738 1.00 0.00 O ATOM 669 CB ARG A 44 8.350 -6.823 1.085 1.00 0.00 C ATOM 670 CG ARG A 44 7.920 -8.283 0.938 1.00 0.00 C ATOM 671 CD ARG A 44 7.176 -8.506 -0.380 1.00 0.00 C ATOM 672 NE ARG A 44 7.545 -9.820 -0.953 1.00 0.00 N ATOM 673 CZ ARG A 44 7.447 -10.127 -2.254 1.00 0.00 C ATOM 674 NH1 ARG A 44 6.991 -9.215 -3.125 1.00 0.00 N ATOM 675 NH2 ARG A 44 7.804 -11.344 -2.684 1.00 0.00 N ATOM 0 H ARG A 44 7.990 -4.354 2.483 1.00 0.00 H new ATOM 0 HA ARG A 44 6.473 -5.948 0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.842 -6.491 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.080 -6.735 1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.796 -8.930 0.979 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.278 -8.563 1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.100 -8.463 -0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.421 -7.711 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 44 7.896 -10.537 -0.318 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.719 -8.288 -2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.916 -9.448 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.151 -12.038 -2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.729 -11.577 -3.674 1.00 0.00 H new ATOM 689 N LEU A 45 5.255 -7.024 2.388 1.00 0.00 N ATOM 690 CA LEU A 45 4.457 -7.565 3.474 1.00 0.00 C ATOM 691 C LEU A 45 4.681 -9.076 3.563 1.00 0.00 C ATOM 692 O LEU A 45 5.281 -9.672 2.670 1.00 0.00 O ATOM 693 CB LEU A 45 2.988 -7.171 3.308 1.00 0.00 C ATOM 694 CG LEU A 45 2.525 -5.953 4.111 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.121 -5.518 3.687 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.613 -6.223 5.615 1.00 0.00 C ATOM 0 H LEU A 45 4.842 -7.131 1.461 1.00 0.00 H new ATOM 0 HA LEU A 45 4.772 -7.139 4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.802 -6.977 2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.370 -8.023 3.590 1.00 0.00 H new ATOM 0 HG LEU A 45 3.198 -5.124 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.816 -4.651 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.125 -5.258 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.420 -6.335 3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.278 -5.342 6.163 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.978 -7.072 5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.645 -6.448 5.885 1.00 0.00 H new ATOM 708 N PHE A 46 4.187 -9.653 4.649 1.00 0.00 N ATOM 709 CA PHE A 46 4.326 -11.083 4.866 1.00 0.00 C ATOM 710 C PHE A 46 3.562 -11.875 3.804 1.00 0.00 C ATOM 711 O PHE A 46 2.336 -11.960 3.851 1.00 0.00 O ATOM 712 CB PHE A 46 3.728 -11.386 6.241 1.00 0.00 C ATOM 713 CG PHE A 46 4.765 -11.488 7.362 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.467 -12.640 7.537 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.984 -10.427 8.184 1.00 0.00 C ATOM 716 CE1 PHE A 46 6.429 -12.734 8.577 1.00 0.00 C ATOM 717 CE2 PHE A 46 5.946 -10.521 9.225 1.00 0.00 C ATOM 718 CZ PHE A 46 6.648 -11.673 9.399 1.00 0.00 C ATOM 0 H PHE A 46 3.690 -9.156 5.388 1.00 0.00 H new ATOM 0 HA PHE A 46 5.376 -11.369 4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.010 -10.605 6.494 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.174 -12.323 6.186 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.293 -13.483 6.885 1.00 0.00 H new ATOM 0 HD2 PHE A 46 4.426 -9.513 8.045 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.987 -13.648 8.715 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.120 -9.678 9.878 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.380 -11.745 10.190 1.00 0.00 H new ATOM 728 N GLY A 47 4.318 -12.437 2.872 1.00 0.00 N ATOM 729 CA GLY A 47 3.727 -13.220 1.800 1.00 0.00 C ATOM 730 C GLY A 47 3.408 -12.340 0.590 1.00 0.00 C ATOM 731 O GLY A 47 3.345 -12.827 -0.537 1.00 0.00 O ATOM 0 H GLY A 47 5.335 -12.366 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.412 -14.015 1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.815 -13.700 2.156 1.00 0.00 H new ATOM 735 N GLU A 48 3.214 -11.058 0.866 1.00 0.00 N ATOM 736 CA GLU A 48 2.903 -10.106 -0.186 1.00 0.00 C ATOM 737 C GLU A 48 3.835 -10.311 -1.382 1.00 0.00 C ATOM 738 O GLU A 48 5.036 -10.060 -1.287 1.00 0.00 O ATOM 739 CB GLU A 48 2.985 -8.669 0.333 1.00 0.00 C ATOM 740 CG GLU A 48 1.600 -8.020 0.374 1.00 0.00 C ATOM 741 CD GLU A 48 0.848 -8.412 1.647 1.00 0.00 C ATOM 742 OE1 GLU A 48 1.275 -9.405 2.275 1.00 0.00 O ATOM 743 OE2 GLU A 48 -0.136 -7.710 1.964 1.00 0.00 O ATOM 0 H GLU A 48 3.266 -10.657 1.803 1.00 0.00 H new ATOM 0 HA GLU A 48 1.879 -10.281 -0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.423 -8.664 1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.645 -8.085 -0.308 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.701 -6.936 0.326 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.025 -8.325 -0.501 1.00 0.00 H new ATOM 750 N THR A 49 3.248 -10.765 -2.479 1.00 0.00 N ATOM 751 CA THR A 49 4.011 -11.007 -3.691 1.00 0.00 C ATOM 752 C THR A 49 4.344 -9.685 -4.385 1.00 0.00 C ATOM 753 O THR A 49 3.700 -8.668 -4.132 1.00 0.00 O ATOM 754 CB THR A 49 3.211 -11.970 -4.570 1.00 0.00 C ATOM 755 OG1 THR A 49 4.175 -12.496 -5.477 1.00 0.00 O ATOM 756 CG2 THR A 49 2.209 -11.244 -5.471 1.00 0.00 C ATOM 0 H THR A 49 2.252 -10.972 -2.554 1.00 0.00 H new ATOM 0 HA THR A 49 4.971 -11.471 -3.467 1.00 0.00 H new ATOM 0 HB THR A 49 2.682 -12.683 -3.938 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.741 -13.132 -6.083 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.667 -11.973 -6.074 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.503 -10.686 -4.855 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.742 -10.555 -6.126 1.00 0.00 H new ATOM 764 N ASP A 50 5.349 -9.741 -5.246 1.00 0.00 N ATOM 765 CA ASP A 50 5.775 -8.561 -5.978 1.00 0.00 C ATOM 766 C ASP A 50 4.543 -7.790 -6.456 1.00 0.00 C ATOM 767 O ASP A 50 4.391 -6.607 -6.156 1.00 0.00 O ATOM 768 CB ASP A 50 6.600 -8.943 -7.209 1.00 0.00 C ATOM 769 CG ASP A 50 7.319 -7.779 -7.892 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.779 -6.654 -7.816 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.394 -8.039 -8.476 1.00 0.00 O ATOM 0 H ASP A 50 5.881 -10.586 -5.453 1.00 0.00 H new ATOM 0 HA ASP A 50 6.385 -7.953 -5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.341 -9.686 -6.915 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.942 -9.420 -7.935 1.00 0.00 H new ATOM 776 N TYR A 51 3.694 -8.493 -7.192 1.00 0.00 N ATOM 777 CA TYR A 51 2.479 -7.890 -7.715 1.00 0.00 C ATOM 778 C TYR A 51 1.631 -7.299 -6.586 1.00 0.00 C ATOM 779 O TYR A 51 1.002 -6.256 -6.758 1.00 0.00 O ATOM 780 CB TYR A 51 1.700 -9.023 -8.384 1.00 0.00 C ATOM 781 CG TYR A 51 0.841 -8.574 -9.568 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.063 -7.543 -9.412 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.971 -9.199 -10.791 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.871 -7.120 -10.527 1.00 0.00 C ATOM 785 CE2 TYR A 51 0.163 -8.776 -11.905 1.00 0.00 C ATOM 786 CZ TYR A 51 -0.718 -7.758 -11.718 1.00 0.00 C ATOM 787 OH TYR A 51 -1.481 -7.358 -12.771 1.00 0.00 O ATOM 0 H TYR A 51 3.823 -9.474 -7.439 1.00 0.00 H new ATOM 0 HA TYR A 51 2.718 -7.083 -8.407 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.404 -9.781 -8.726 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.058 -9.496 -7.641 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.165 -7.054 -8.455 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.679 -10.006 -10.913 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.582 -6.314 -10.419 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.255 -9.257 -12.868 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.264 -7.902 -13.557 1.00 0.00 H new ATOM 797 N ASP A 52 1.641 -7.993 -5.457 1.00 0.00 N ATOM 798 CA ASP A 52 0.880 -7.550 -4.301 1.00 0.00 C ATOM 799 C ASP A 52 1.336 -6.145 -3.903 1.00 0.00 C ATOM 800 O ASP A 52 0.536 -5.211 -3.881 1.00 0.00 O ATOM 801 CB ASP A 52 1.106 -8.478 -3.105 1.00 0.00 C ATOM 802 CG ASP A 52 -0.170 -9.023 -2.460 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.251 -8.506 -2.815 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.034 -9.945 -1.627 1.00 0.00 O ATOM 0 H ASP A 52 2.164 -8.858 -5.318 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.176 -7.558 -4.569 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.720 -9.319 -3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.676 -7.939 -2.348 1.00 0.00 H new ATOM 809 N ALA A 53 2.621 -6.040 -3.596 1.00 0.00 N ATOM 810 CA ALA A 53 3.194 -4.765 -3.200 1.00 0.00 C ATOM 811 C ALA A 53 2.705 -3.672 -4.153 1.00 0.00 C ATOM 812 O ALA A 53 2.230 -2.626 -3.713 1.00 0.00 O ATOM 813 CB ALA A 53 4.720 -4.876 -3.174 1.00 0.00 C ATOM 0 H ALA A 53 3.281 -6.817 -3.614 1.00 0.00 H new ATOM 0 HA ALA A 53 2.870 -4.495 -2.195 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.149 -3.919 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.017 -5.644 -2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.082 -5.144 -4.167 1.00 0.00 H new ATOM 819 N PHE A 54 2.837 -3.953 -5.441 1.00 0.00 N ATOM 820 CA PHE A 54 2.414 -3.007 -6.460 1.00 0.00 C ATOM 821 C PHE A 54 0.948 -2.614 -6.269 1.00 0.00 C ATOM 822 O PHE A 54 0.640 -1.447 -6.034 1.00 0.00 O ATOM 823 CB PHE A 54 2.570 -3.707 -7.812 1.00 0.00 C ATOM 824 CG PHE A 54 1.689 -3.126 -8.919 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.772 -1.805 -9.232 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.821 -3.930 -9.590 1.00 0.00 C ATOM 827 CE1 PHE A 54 0.954 -1.265 -10.259 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.003 -3.390 -10.617 1.00 0.00 C ATOM 829 CZ PHE A 54 0.086 -2.069 -10.930 1.00 0.00 C ATOM 0 H PHE A 54 3.231 -4.822 -5.802 1.00 0.00 H new ATOM 0 HA PHE A 54 3.016 -2.100 -6.399 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.613 -3.646 -8.123 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.334 -4.764 -7.691 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.461 -1.166 -8.699 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.754 -4.979 -9.342 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.021 -0.216 -10.507 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.686 -4.029 -11.150 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.537 -1.659 -11.711 1.00 0.00 H new ATOM 839 N GLN A 55 0.082 -3.611 -6.377 1.00 0.00 N ATOM 840 CA GLN A 55 -1.344 -3.384 -6.219 1.00 0.00 C ATOM 841 C GLN A 55 -1.624 -2.664 -4.899 1.00 0.00 C ATOM 842 O GLN A 55 -2.402 -1.712 -4.860 1.00 0.00 O ATOM 843 CB GLN A 55 -2.121 -4.700 -6.301 1.00 0.00 C ATOM 844 CG GLN A 55 -2.087 -5.269 -7.721 1.00 0.00 C ATOM 845 CD GLN A 55 -3.176 -4.639 -8.591 1.00 0.00 C ATOM 846 OE1 GLN A 55 -2.990 -3.607 -9.214 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.321 -5.317 -8.599 1.00 0.00 N ATOM 0 H GLN A 55 0.341 -4.578 -6.572 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.683 -2.748 -7.036 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.694 -5.423 -5.606 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.154 -4.536 -5.996 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.109 -5.086 -8.167 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.224 -6.350 -7.687 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.410 -6.175 -8.054 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.110 -4.979 -9.150 1.00 0.00 H new ATOM 856 N ARG A 56 -0.974 -3.145 -3.850 1.00 0.00 N ATOM 857 CA ARG A 56 -1.143 -2.559 -2.531 1.00 0.00 C ATOM 858 C ARG A 56 -0.976 -1.040 -2.600 1.00 0.00 C ATOM 859 O ARG A 56 -1.884 -0.294 -2.237 1.00 0.00 O ATOM 860 CB ARG A 56 -0.129 -3.132 -1.539 1.00 0.00 C ATOM 861 CG ARG A 56 -0.652 -3.039 -0.104 1.00 0.00 C ATOM 862 CD ARG A 56 0.155 -3.939 0.833 1.00 0.00 C ATOM 863 NE ARG A 56 -0.583 -5.196 1.088 1.00 0.00 N ATOM 864 CZ ARG A 56 -1.804 -5.253 1.638 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.431 -4.123 1.994 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.398 -6.438 1.831 1.00 0.00 N ATOM 0 H ARG A 56 -0.329 -3.934 -3.886 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.148 -2.803 -2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.079 -4.173 -1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.813 -2.590 -1.622 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.597 -2.006 0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.703 -3.328 -0.077 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.126 -4.161 0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.344 -3.422 1.774 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.134 -6.075 0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.979 -3.221 1.846 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.360 -4.165 2.413 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.921 -7.298 1.559 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.327 -6.481 2.250 1.00 0.00 H new ATOM 880 N LEU A 57 0.193 -0.626 -3.068 1.00 0.00 N ATOM 881 CA LEU A 57 0.491 0.791 -3.190 1.00 0.00 C ATOM 882 C LEU A 57 -0.484 1.430 -4.180 1.00 0.00 C ATOM 883 O LEU A 57 -1.108 2.445 -3.875 1.00 0.00 O ATOM 884 CB LEU A 57 1.962 1.000 -3.554 1.00 0.00 C ATOM 885 CG LEU A 57 2.378 2.438 -3.869 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.064 2.794 -5.323 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.737 3.421 -2.887 1.00 0.00 C ATOM 0 H LEU A 57 0.945 -1.247 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 57 0.349 1.293 -2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.575 0.638 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.193 0.378 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 57 3.458 2.516 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.370 3.822 -5.520 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.605 2.121 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.993 2.694 -5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.049 4.436 -3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.652 3.348 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.053 3.180 -1.872 1.00 0.00 H new ATOM 899 N ARG A 58 -0.585 0.809 -5.346 1.00 0.00 N ATOM 900 CA ARG A 58 -1.474 1.305 -6.383 1.00 0.00 C ATOM 901 C ARG A 58 -2.839 1.659 -5.788 1.00 0.00 C ATOM 902 O ARG A 58 -3.562 2.489 -6.337 1.00 0.00 O ATOM 903 CB ARG A 58 -1.663 0.265 -7.490 1.00 0.00 C ATOM 904 CG ARG A 58 -1.370 0.869 -8.865 1.00 0.00 C ATOM 905 CD ARG A 58 -2.643 1.431 -9.500 1.00 0.00 C ATOM 906 NE ARG A 58 -3.254 0.418 -10.390 1.00 0.00 N ATOM 907 CZ ARG A 58 -4.259 0.672 -11.239 1.00 0.00 C ATOM 908 NH1 ARG A 58 -4.773 1.907 -11.318 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.750 -0.309 -12.008 1.00 0.00 N ATOM 0 H ARG A 58 -0.066 -0.033 -5.596 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.018 2.197 -6.812 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.002 -0.584 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.684 -0.116 -7.466 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.628 1.661 -8.767 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.940 0.108 -9.516 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.351 1.718 -8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.409 2.332 -10.067 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.887 -0.533 -10.355 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.399 2.653 -10.732 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.538 2.101 -11.964 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.359 -1.249 -11.947 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.515 -0.116 -12.654 1.00 0.00 H new ATOM 923 N LYS A 59 -3.149 1.012 -4.674 1.00 0.00 N ATOM 924 CA LYS A 59 -4.413 1.249 -3.999 1.00 0.00 C ATOM 925 C LYS A 59 -4.228 2.345 -2.948 1.00 0.00 C ATOM 926 O LYS A 59 -5.128 3.154 -2.724 1.00 0.00 O ATOM 927 CB LYS A 59 -4.971 -0.058 -3.432 1.00 0.00 C ATOM 928 CG LYS A 59 -6.467 -0.189 -3.726 1.00 0.00 C ATOM 929 CD LYS A 59 -7.061 -1.407 -3.014 1.00 0.00 C ATOM 930 CE LYS A 59 -8.554 -1.545 -3.319 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.080 -2.812 -2.764 1.00 0.00 N ATOM 0 H LYS A 59 -2.546 0.324 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.161 1.608 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.436 -0.904 -3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.804 -0.092 -2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.985 0.714 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.624 -0.279 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.537 -2.309 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.913 -1.312 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.098 -0.701 -2.894 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.715 -1.518 -4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.094 -2.891 -2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.573 -3.614 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.943 -2.823 -1.733 1.00 0.00 H new ATOM 945 N ILE A 60 -3.056 2.337 -2.331 1.00 0.00 N ATOM 946 CA ILE A 60 -2.741 3.321 -1.309 1.00 0.00 C ATOM 947 C ILE A 60 -2.787 4.721 -1.923 1.00 0.00 C ATOM 948 O ILE A 60 -3.370 5.637 -1.345 1.00 0.00 O ATOM 949 CB ILE A 60 -1.407 2.988 -0.638 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.531 1.742 0.242 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.871 4.189 0.143 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.242 1.494 1.028 1.00 0.00 C ATOM 0 H ILE A 60 -2.312 1.665 -2.519 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.487 3.296 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.681 2.760 -1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.365 1.863 0.933 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.755 0.875 -0.379 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.078 3.925 0.610 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.720 5.027 -0.537 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.588 4.472 0.913 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.358 0.603 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.586 1.350 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.034 2.353 1.666 1.00 0.00 H new ATOM 964 N GLU A 61 -2.166 4.843 -3.087 1.00 0.00 N ATOM 965 CA GLU A 61 -2.129 6.116 -3.786 1.00 0.00 C ATOM 966 C GLU A 61 -3.547 6.660 -3.973 1.00 0.00 C ATOM 967 O GLU A 61 -3.779 7.860 -3.829 1.00 0.00 O ATOM 968 CB GLU A 61 -1.412 5.983 -5.131 1.00 0.00 C ATOM 969 CG GLU A 61 0.060 5.617 -4.933 1.00 0.00 C ATOM 970 CD GLU A 61 0.859 6.816 -4.420 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.658 7.915 -4.982 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.653 6.608 -3.478 1.00 0.00 O ATOM 0 H GLU A 61 -1.684 4.081 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.565 6.825 -3.179 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.902 5.219 -5.735 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.487 6.921 -5.681 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.141 4.792 -4.225 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.482 5.271 -5.876 1.00 0.00 H new ATOM 979 N ILE A 62 -4.458 5.752 -4.289 1.00 0.00 N ATOM 980 CA ILE A 62 -5.847 6.127 -4.497 1.00 0.00 C ATOM 981 C ILE A 62 -6.388 6.786 -3.227 1.00 0.00 C ATOM 982 O ILE A 62 -6.794 7.947 -3.250 1.00 0.00 O ATOM 983 CB ILE A 62 -6.664 4.918 -4.959 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.079 4.317 -6.238 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.141 5.285 -5.121 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.719 2.964 -6.551 1.00 0.00 C ATOM 0 H ILE A 62 -4.262 4.758 -4.406 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.928 6.862 -5.297 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.605 4.150 -4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.240 5.001 -7.072 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.001 4.197 -6.127 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.700 4.409 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.537 5.630 -4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.240 6.078 -5.863 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.285 2.559 -7.465 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.536 2.275 -5.726 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.793 3.092 -6.685 1.00 0.00 H new ATOM 998 N LEU A 63 -6.377 6.016 -2.148 1.00 0.00 N ATOM 999 CA LEU A 63 -6.862 6.511 -0.871 1.00 0.00 C ATOM 1000 C LEU A 63 -6.360 7.941 -0.659 1.00 0.00 C ATOM 1001 O LEU A 63 -7.083 8.901 -0.920 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.477 5.551 0.257 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.021 4.126 0.139 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -5.942 3.097 0.484 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.278 3.947 0.992 1.00 0.00 C ATOM 0 H LEU A 63 -6.040 5.053 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.951 6.551 -0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.389 5.500 0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.822 5.974 1.201 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.309 3.955 -0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.355 2.092 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.101 3.208 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.600 3.257 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.644 2.925 0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.040 4.145 2.037 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.047 4.643 0.657 1.00 0.00 H new