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 -37:sc= 1.59 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.99! K(o=-3!,f=-0.31) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0788 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0831 X(o=-0.083,f=-0.012) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.309 -2.018 -13.625 1.00 0.00 N ATOM 346 CA THR A 26 2.717 -0.748 -14.201 1.00 0.00 C ATOM 347 C THR A 26 3.929 -0.189 -13.455 1.00 0.00 C ATOM 348 O THR A 26 4.903 0.236 -14.075 1.00 0.00 O ATOM 349 CB THR A 26 1.508 0.189 -14.185 1.00 0.00 C ATOM 350 OG1 THR A 26 1.011 0.092 -12.853 1.00 0.00 O ATOM 351 CG2 THR A 26 0.356 -0.327 -15.050 1.00 0.00 C ATOM 0 HA THR A 26 3.039 -0.868 -15.235 1.00 0.00 H new ATOM 0 HB THR A 26 1.810 1.177 -14.533 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.105 -0.830 -12.535 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.477 0.375 -15.004 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.692 -0.424 -16.083 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.031 -1.300 -14.681 1.00 0.00 H new ATOM 359 N LEU A 27 3.830 -0.206 -12.134 1.00 0.00 N ATOM 360 CA LEU A 27 4.907 0.294 -11.296 1.00 0.00 C ATOM 361 C LEU A 27 5.761 -0.880 -10.815 1.00 0.00 C ATOM 362 O LEU A 27 5.231 -1.919 -10.423 1.00 0.00 O ATOM 363 CB LEU A 27 4.347 1.153 -10.160 1.00 0.00 C ATOM 364 CG LEU A 27 3.155 2.044 -10.518 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.275 2.299 -9.293 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.621 3.347 -11.171 1.00 0.00 C ATOM 0 H LEU A 27 3.020 -0.558 -11.623 1.00 0.00 H new ATOM 0 HA LEU A 27 5.562 0.951 -11.869 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.050 0.493 -9.345 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.149 1.787 -9.781 1.00 0.00 H new ATOM 0 HG LEU A 27 2.543 1.518 -11.251 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.435 2.935 -9.574 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.900 1.350 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.862 2.795 -8.520 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.755 3.962 -11.415 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.267 3.889 -10.481 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.173 3.120 -12.083 1.00 0.00 H new ATOM 378 N SER A 28 7.070 -0.677 -10.861 1.00 0.00 N ATOM 379 CA SER A 28 8.003 -1.706 -10.434 1.00 0.00 C ATOM 380 C SER A 28 8.153 -1.678 -8.912 1.00 0.00 C ATOM 381 O SER A 28 7.759 -0.710 -8.263 1.00 0.00 O ATOM 382 CB SER A 28 9.366 -1.526 -11.105 1.00 0.00 C ATOM 383 OG SER A 28 9.351 -1.950 -12.466 1.00 0.00 O ATOM 0 H SER A 28 7.506 0.185 -11.188 1.00 0.00 H new ATOM 0 HA SER A 28 7.605 -2.675 -10.735 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.659 -0.477 -11.055 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.118 -2.094 -10.557 1.00 0.00 H new ATOM 0 HG SER A 28 10.239 -1.818 -12.860 1.00 0.00 H new ATOM 389 N ARG A 29 8.723 -2.752 -8.386 1.00 0.00 N ATOM 390 CA ARG A 29 8.930 -2.863 -6.952 1.00 0.00 C ATOM 391 C ARG A 29 9.386 -1.521 -6.376 1.00 0.00 C ATOM 392 O ARG A 29 8.761 -0.990 -5.460 1.00 0.00 O ATOM 393 CB ARG A 29 9.977 -3.931 -6.628 1.00 0.00 C ATOM 394 CG ARG A 29 11.193 -3.805 -7.547 1.00 0.00 C ATOM 395 CD ARG A 29 12.360 -3.132 -6.823 1.00 0.00 C ATOM 396 NE ARG A 29 13.261 -4.158 -6.251 1.00 0.00 N ATOM 397 CZ ARG A 29 14.535 -3.931 -5.906 1.00 0.00 C ATOM 398 NH1 ARG A 29 15.068 -2.712 -6.072 1.00 0.00 N ATOM 399 NH2 ARG A 29 15.278 -4.922 -5.395 1.00 0.00 N ATOM 0 H ARG A 29 9.048 -3.553 -8.927 1.00 0.00 H new ATOM 0 HA ARG A 29 7.981 -3.152 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.291 -3.834 -5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.536 -4.922 -6.736 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.496 -4.793 -7.892 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.927 -3.226 -8.431 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.912 -2.498 -7.517 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.983 -2.485 -6.031 1.00 0.00 H new ATOM 0 HE ARG A 29 12.888 -5.097 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.503 -1.957 -6.461 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.038 -2.540 -5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.873 -5.850 -5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.248 -4.749 -5.132 1.00 0.00 H new ATOM 413 N GLN A 30 10.473 -1.011 -6.937 1.00 0.00 N ATOM 414 CA GLN A 30 11.020 0.259 -6.491 1.00 0.00 C ATOM 415 C GLN A 30 9.980 1.370 -6.650 1.00 0.00 C ATOM 416 O GLN A 30 9.812 2.200 -5.758 1.00 0.00 O ATOM 417 CB GLN A 30 12.305 0.599 -7.248 1.00 0.00 C ATOM 418 CG GLN A 30 13.202 1.521 -6.420 1.00 0.00 C ATOM 419 CD GLN A 30 14.652 1.032 -6.432 1.00 0.00 C ATOM 420 OE1 GLN A 30 15.527 1.621 -7.045 1.00 0.00 O ATOM 421 NE2 GLN A 30 14.856 -0.074 -5.723 1.00 0.00 N ATOM 0 H GLN A 30 10.989 -1.455 -7.697 1.00 0.00 H new ATOM 0 HA GLN A 30 11.272 0.172 -5.434 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.843 -0.318 -7.488 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.057 1.080 -8.194 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.153 2.535 -6.818 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.837 1.563 -5.394 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.078 -0.517 -5.234 1.00 0.00 H new ATOM 0 HE22 GLN A 30 15.790 -0.480 -5.669 1.00 0.00 H new ATOM 430 N GLU A 31 9.309 1.350 -7.793 1.00 0.00 N ATOM 431 CA GLU A 31 8.291 2.346 -8.080 1.00 0.00 C ATOM 432 C GLU A 31 7.175 2.280 -7.036 1.00 0.00 C ATOM 433 O GLU A 31 6.477 3.266 -6.804 1.00 0.00 O ATOM 434 CB GLU A 31 7.731 2.165 -9.493 1.00 0.00 C ATOM 435 CG GLU A 31 6.965 3.411 -9.943 1.00 0.00 C ATOM 436 CD GLU A 31 7.926 4.553 -10.280 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.811 4.317 -11.130 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.753 5.636 -9.679 1.00 0.00 O ATOM 0 H GLU A 31 9.451 0.660 -8.531 1.00 0.00 H new ATOM 0 HA GLU A 31 8.751 3.333 -8.030 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.546 1.964 -10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.070 1.299 -9.518 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.357 3.173 -10.816 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.282 3.727 -9.155 1.00 0.00 H new ATOM 445 N VAL A 32 7.040 1.108 -6.433 1.00 0.00 N ATOM 446 CA VAL A 32 6.021 0.901 -5.418 1.00 0.00 C ATOM 447 C VAL A 32 6.628 1.140 -4.035 1.00 0.00 C ATOM 448 O VAL A 32 5.945 1.608 -3.125 1.00 0.00 O ATOM 449 CB VAL A 32 5.408 -0.493 -5.569 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.581 -0.865 -4.337 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.566 -0.587 -6.843 1.00 0.00 C ATOM 0 H VAL A 32 7.620 0.292 -6.628 1.00 0.00 H new ATOM 0 HA VAL A 32 5.207 1.615 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 32 6.225 -1.210 -5.653 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.157 -1.860 -4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.220 -0.858 -3.454 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.776 -0.142 -4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.142 -1.588 -6.926 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.760 0.146 -6.802 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.195 -0.386 -7.710 1.00 0.00 H new ATOM 461 N ILE A 33 7.906 0.808 -3.919 1.00 0.00 N ATOM 462 CA ILE A 33 8.613 0.981 -2.662 1.00 0.00 C ATOM 463 C ILE A 33 8.759 2.474 -2.365 1.00 0.00 C ATOM 464 O ILE A 33 8.640 2.897 -1.216 1.00 0.00 O ATOM 465 CB ILE A 33 9.944 0.226 -2.687 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.719 -1.286 -2.607 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.879 0.725 -1.584 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.026 -2.047 -2.834 1.00 0.00 C ATOM 0 H ILE A 33 8.470 0.420 -4.675 1.00 0.00 H new ATOM 0 HA ILE A 33 8.042 0.547 -1.841 1.00 0.00 H new ATOM 0 HB ILE A 33 10.433 0.429 -3.640 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.308 -1.545 -1.631 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.984 -1.588 -3.353 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.817 0.172 -1.624 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.077 1.787 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.409 0.572 -0.612 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.838 -3.119 -2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.422 -1.804 -3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.751 -1.761 -2.072 1.00 0.00 H new ATOM 480 N ARG A 34 9.015 3.233 -3.421 1.00 0.00 N ATOM 481 CA ARG A 34 9.178 4.670 -3.288 1.00 0.00 C ATOM 482 C ARG A 34 7.996 5.270 -2.523 1.00 0.00 C ATOM 483 O ARG A 34 8.156 5.744 -1.399 1.00 0.00 O ATOM 484 CB ARG A 34 9.284 5.342 -4.658 1.00 0.00 C ATOM 485 CG ARG A 34 10.254 6.525 -4.616 1.00 0.00 C ATOM 486 CD ARG A 34 11.585 6.166 -5.280 1.00 0.00 C ATOM 487 NE ARG A 34 12.117 7.337 -6.013 1.00 0.00 N ATOM 488 CZ ARG A 34 11.569 7.836 -7.129 1.00 0.00 C ATOM 489 NH1 ARG A 34 10.471 7.270 -7.648 1.00 0.00 N ATOM 490 NH2 ARG A 34 12.120 8.902 -7.727 1.00 0.00 N ATOM 0 H ARG A 34 9.113 2.879 -4.373 1.00 0.00 H new ATOM 0 HA ARG A 34 10.101 4.849 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.622 4.616 -5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.300 5.686 -4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.810 7.382 -5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.428 6.821 -3.581 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.302 5.843 -4.525 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.445 5.330 -5.966 1.00 0.00 H new ATOM 0 HE ARG A 34 12.953 7.792 -5.646 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.052 6.459 -7.193 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.054 7.650 -8.498 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.956 9.333 -7.332 1.00 0.00 H new ATOM 0 HH22 ARG A 34 11.703 9.282 -8.577 1.00 0.00 H new ATOM 504 N ARG A 35 6.837 5.231 -3.163 1.00 0.00 N ATOM 505 CA ARG A 35 5.629 5.765 -2.558 1.00 0.00 C ATOM 506 C ARG A 35 5.436 5.182 -1.156 1.00 0.00 C ATOM 507 O ARG A 35 5.419 5.918 -0.171 1.00 0.00 O ATOM 508 CB ARG A 35 4.399 5.446 -3.410 1.00 0.00 C ATOM 509 CG ARG A 35 4.399 6.266 -4.701 1.00 0.00 C ATOM 510 CD ARG A 35 4.815 5.406 -5.896 1.00 0.00 C ATOM 511 NE ARG A 35 4.621 6.160 -7.155 1.00 0.00 N ATOM 512 CZ ARG A 35 3.426 6.402 -7.709 1.00 0.00 C ATOM 513 NH1 ARG A 35 2.310 5.950 -7.120 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.345 7.095 -8.853 1.00 0.00 N ATOM 0 H ARG A 35 6.709 4.838 -4.095 1.00 0.00 H new ATOM 0 HA ARG A 35 5.740 6.847 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.384 4.383 -3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.493 5.657 -2.841 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.405 6.679 -4.874 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.082 7.110 -4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.860 5.111 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.226 4.489 -5.917 1.00 0.00 H new ATOM 0 HE ARG A 35 5.450 6.518 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.371 5.422 -6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.400 6.134 -7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.194 7.439 -9.302 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.435 7.279 -9.274 1.00 0.00 H new ATOM 528 N LEU A 36 5.294 3.865 -1.112 1.00 0.00 N ATOM 529 CA LEU A 36 5.103 3.175 0.152 1.00 0.00 C ATOM 530 C LEU A 36 6.017 3.795 1.210 1.00 0.00 C ATOM 531 O LEU A 36 5.542 4.325 2.213 1.00 0.00 O ATOM 532 CB LEU A 36 5.300 1.668 -0.024 1.00 0.00 C ATOM 533 CG LEU A 36 4.273 0.956 -0.907 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.754 -0.446 -1.285 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.898 0.930 -0.237 1.00 0.00 C ATOM 0 H LEU A 36 5.307 3.258 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 36 4.078 3.300 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.291 1.498 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.287 1.202 0.961 1.00 0.00 H new ATOM 0 HG LEU A 36 4.168 1.521 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.006 -0.930 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.694 -0.373 -1.832 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.905 -1.035 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.187 0.418 -0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.967 0.402 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.559 1.951 -0.061 1.00 0.00 H new ATOM 547 N ARG A 37 7.313 3.708 0.951 1.00 0.00 N ATOM 548 CA ARG A 37 8.299 4.254 1.868 1.00 0.00 C ATOM 549 C ARG A 37 7.912 5.677 2.278 1.00 0.00 C ATOM 550 O ARG A 37 7.820 5.981 3.466 1.00 0.00 O ATOM 551 CB ARG A 37 9.691 4.275 1.234 1.00 0.00 C ATOM 552 CG ARG A 37 10.487 3.026 1.618 1.00 0.00 C ATOM 553 CD ARG A 37 11.986 3.326 1.669 1.00 0.00 C ATOM 554 NE ARG A 37 12.719 2.156 2.203 1.00 0.00 N ATOM 555 CZ ARG A 37 14.050 2.017 2.154 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.804 2.973 1.594 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.629 0.921 2.664 1.00 0.00 N ATOM 0 H ARG A 37 7.704 3.267 0.118 1.00 0.00 H new ATOM 0 HA ARG A 37 8.323 3.612 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.600 4.333 0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.228 5.167 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.152 2.661 2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.296 2.232 0.896 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.351 3.569 0.671 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.170 4.198 2.297 1.00 0.00 H new ATOM 0 HE ARG A 37 12.176 1.409 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.364 3.807 1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.818 2.867 1.557 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.056 0.193 3.090 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.643 0.815 2.626 1.00 0.00 H new ATOM 571 N GLU A 38 7.696 6.510 1.271 1.00 0.00 N ATOM 572 CA GLU A 38 7.321 7.893 1.512 1.00 0.00 C ATOM 573 C GLU A 38 6.023 7.958 2.319 1.00 0.00 C ATOM 574 O GLU A 38 5.777 8.933 3.028 1.00 0.00 O ATOM 575 CB GLU A 38 7.187 8.662 0.196 1.00 0.00 C ATOM 576 CG GLU A 38 8.500 9.356 -0.170 1.00 0.00 C ATOM 577 CD GLU A 38 8.245 10.596 -1.029 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.461 10.466 -1.994 1.00 0.00 O ATOM 579 OE2 GLU A 38 8.838 11.646 -0.700 1.00 0.00 O ATOM 0 H GLU A 38 7.773 6.254 0.287 1.00 0.00 H new ATOM 0 HA GLU A 38 8.112 8.367 2.093 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.899 7.977 -0.602 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.392 9.403 0.283 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.030 9.642 0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.144 8.662 -0.710 1.00 0.00 H new ATOM 586 N ARG A 39 5.227 6.908 2.186 1.00 0.00 N ATOM 587 CA ARG A 39 3.960 6.834 2.894 1.00 0.00 C ATOM 588 C ARG A 39 4.159 6.198 4.272 1.00 0.00 C ATOM 589 O ARG A 39 3.266 6.245 5.116 1.00 0.00 O ATOM 590 CB ARG A 39 2.935 6.016 2.106 1.00 0.00 C ATOM 591 CG ARG A 39 2.744 6.586 0.699 1.00 0.00 C ATOM 592 CD ARG A 39 1.303 7.058 0.491 1.00 0.00 C ATOM 593 NE ARG A 39 1.255 8.537 0.457 1.00 0.00 N ATOM 594 CZ ARG A 39 1.163 9.310 1.548 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.107 8.750 2.764 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.125 10.643 1.422 1.00 0.00 N ATOM 0 H ARG A 39 5.435 6.101 1.598 1.00 0.00 H new ATOM 0 HA ARG A 39 3.585 7.851 3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.265 4.979 2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.982 6.015 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.430 7.419 0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.992 5.826 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.909 6.652 -0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.669 6.684 1.295 1.00 0.00 H new ATOM 0 HE ARG A 39 1.294 8.996 -0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.134 7.735 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.037 9.339 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.166 11.069 0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.055 11.232 2.252 1.00 0.00 H new ATOM 610 N GLY A 40 5.337 5.619 4.457 1.00 0.00 N ATOM 611 CA GLY A 40 5.664 4.975 5.717 1.00 0.00 C ATOM 612 C GLY A 40 5.132 3.541 5.755 1.00 0.00 C ATOM 613 O GLY A 40 5.175 2.887 6.795 1.00 0.00 O ATOM 0 H GLY A 40 6.076 5.583 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.745 4.969 5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.239 5.546 6.542 1.00 0.00 H new ATOM 617 N GLU A 41 4.643 3.095 4.607 1.00 0.00 N ATOM 618 CA GLU A 41 4.103 1.751 4.496 1.00 0.00 C ATOM 619 C GLU A 41 5.238 0.729 4.407 1.00 0.00 C ATOM 620 O GLU A 41 6.352 1.066 4.008 1.00 0.00 O ATOM 621 CB GLU A 41 3.165 1.634 3.293 1.00 0.00 C ATOM 622 CG GLU A 41 2.140 2.770 3.285 1.00 0.00 C ATOM 623 CD GLU A 41 0.872 2.369 4.042 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.637 1.146 4.147 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.167 3.295 4.498 1.00 0.00 O ATOM 0 H GLU A 41 4.610 3.641 3.746 1.00 0.00 H new ATOM 0 HA GLU A 41 3.519 1.540 5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.746 1.657 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.649 0.674 3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.574 3.660 3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.887 3.030 2.257 1.00 0.00 H new ATOM 632 N PRO A 42 4.908 -0.532 4.795 1.00 0.00 N ATOM 633 CA PRO A 42 5.887 -1.606 4.763 1.00 0.00 C ATOM 634 C PRO A 42 6.139 -2.075 3.329 1.00 0.00 C ATOM 635 O PRO A 42 5.227 -2.562 2.662 1.00 0.00 O ATOM 636 CB PRO A 42 5.307 -2.694 5.651 1.00 0.00 C ATOM 637 CG PRO A 42 3.823 -2.386 5.773 1.00 0.00 C ATOM 638 CD PRO A 42 3.599 -0.968 5.273 1.00 0.00 C ATOM 0 HA PRO A 42 6.866 -1.294 5.127 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.467 -3.680 5.215 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.787 -2.697 6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.237 -3.094 5.188 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.497 -2.482 6.809 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.857 -0.942 4.475 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.233 -0.321 6.070 1.00 0.00 H new ATOM 646 N ILE A 43 7.380 -1.913 2.896 1.00 0.00 N ATOM 647 CA ILE A 43 7.763 -2.315 1.553 1.00 0.00 C ATOM 648 C ILE A 43 7.459 -3.802 1.364 1.00 0.00 C ATOM 649 O ILE A 43 7.185 -4.246 0.250 1.00 0.00 O ATOM 650 CB ILE A 43 9.223 -1.946 1.279 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.167 -2.734 2.189 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.439 -0.436 1.399 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.374 -3.257 1.407 1.00 0.00 C ATOM 0 H ILE A 43 8.134 -1.509 3.451 1.00 0.00 H new ATOM 0 HA ILE A 43 7.177 -1.773 0.811 1.00 0.00 H new ATOM 0 HB ILE A 43 9.459 -2.224 0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.507 -2.097 3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.631 -3.570 2.639 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.485 -0.201 1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.807 0.081 0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.180 -0.110 2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.029 -3.813 2.078 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.032 -3.913 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.922 -2.417 0.979 1.00 0.00 H new ATOM 665 N ARG A 44 7.517 -4.530 2.469 1.00 0.00 N ATOM 666 CA ARG A 44 7.250 -5.959 2.438 1.00 0.00 C ATOM 667 C ARG A 44 6.459 -6.377 3.679 1.00 0.00 C ATOM 668 O ARG A 44 7.013 -6.460 4.774 1.00 0.00 O ATOM 669 CB ARG A 44 8.552 -6.760 2.378 1.00 0.00 C ATOM 670 CG ARG A 44 8.356 -8.067 1.605 1.00 0.00 C ATOM 671 CD ARG A 44 7.761 -7.801 0.221 1.00 0.00 C ATOM 672 NE ARG A 44 8.517 -8.551 -0.807 1.00 0.00 N ATOM 673 CZ ARG A 44 8.504 -9.886 -0.924 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.774 -10.626 -0.078 1.00 0.00 N ATOM 675 NH2 ARG A 44 9.221 -10.482 -1.887 1.00 0.00 N ATOM 0 H ARG A 44 7.745 -4.158 3.391 1.00 0.00 H new ATOM 0 HA ARG A 44 6.665 -6.169 1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.329 -6.163 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.895 -6.979 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.312 -8.579 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.698 -8.731 2.166 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.713 -8.099 0.203 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.793 -6.734 0.001 1.00 0.00 H new ATOM 0 HE ARG A 44 9.083 -8.019 -1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.228 -10.173 0.655 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.764 -11.642 -0.167 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.777 -9.919 -2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.211 -11.498 -1.976 1.00 0.00 H new ATOM 689 N LEU A 45 5.176 -6.631 3.466 1.00 0.00 N ATOM 690 CA LEU A 45 4.303 -7.040 4.553 1.00 0.00 C ATOM 691 C LEU A 45 4.641 -8.475 4.961 1.00 0.00 C ATOM 692 O LEU A 45 5.318 -8.696 5.964 1.00 0.00 O ATOM 693 CB LEU A 45 2.836 -6.839 4.167 1.00 0.00 C ATOM 694 CG LEU A 45 2.251 -5.455 4.452 1.00 0.00 C ATOM 695 CD1 LEU A 45 2.541 -4.489 3.301 1.00 0.00 C ATOM 696 CD2 LEU A 45 0.755 -5.545 4.761 1.00 0.00 C ATOM 0 H LEU A 45 4.720 -6.561 2.556 1.00 0.00 H new ATOM 0 HA LEU A 45 4.466 -6.413 5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.730 -7.044 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.237 -7.581 4.696 1.00 0.00 H new ATOM 0 HG LEU A 45 2.740 -5.054 5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.114 -3.512 3.529 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.619 -4.392 3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.097 -4.873 2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.364 -4.547 4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.232 -5.976 3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.602 -6.176 5.636 1.00 0.00 H new ATOM 708 N PHE A 46 4.154 -9.413 4.163 1.00 0.00 N ATOM 709 CA PHE A 46 4.396 -10.821 4.429 1.00 0.00 C ATOM 710 C PHE A 46 4.317 -11.643 3.141 1.00 0.00 C ATOM 711 O PHE A 46 3.245 -12.115 2.765 1.00 0.00 O ATOM 712 CB PHE A 46 3.299 -11.291 5.387 1.00 0.00 C ATOM 713 CG PHE A 46 3.692 -12.500 6.238 1.00 0.00 C ATOM 714 CD1 PHE A 46 4.114 -13.645 5.638 1.00 0.00 C ATOM 715 CD2 PHE A 46 3.619 -12.429 7.594 1.00 0.00 C ATOM 716 CE1 PHE A 46 4.479 -14.767 6.429 1.00 0.00 C ATOM 717 CE2 PHE A 46 3.984 -13.551 8.384 1.00 0.00 C ATOM 718 CZ PHE A 46 4.406 -14.696 7.785 1.00 0.00 C ATOM 0 H PHE A 46 3.593 -9.226 3.332 1.00 0.00 H new ATOM 0 HA PHE A 46 5.391 -10.954 4.854 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.030 -10.467 6.048 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.409 -11.540 4.809 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.172 -13.701 4.561 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.283 -11.519 8.070 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.815 -15.677 5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 46 3.926 -13.495 9.461 1.00 0.00 H new ATOM 0 HZ PHE A 46 4.683 -15.549 8.386 1.00 0.00 H new ATOM 728 N GLY A 47 5.467 -11.790 2.499 1.00 0.00 N ATOM 729 CA GLY A 47 5.543 -12.547 1.261 1.00 0.00 C ATOM 730 C GLY A 47 4.791 -11.834 0.136 1.00 0.00 C ATOM 731 O GLY A 47 4.273 -12.478 -0.775 1.00 0.00 O ATOM 0 H GLY A 47 6.354 -11.397 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.587 -12.683 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.122 -13.541 1.412 1.00 0.00 H new ATOM 735 N GLU A 48 4.755 -10.513 0.236 1.00 0.00 N ATOM 736 CA GLU A 48 4.075 -9.705 -0.762 1.00 0.00 C ATOM 737 C GLU A 48 4.924 -9.604 -2.031 1.00 0.00 C ATOM 738 O GLU A 48 5.995 -9.000 -2.019 1.00 0.00 O ATOM 739 CB GLU A 48 3.745 -8.317 -0.212 1.00 0.00 C ATOM 740 CG GLU A 48 2.277 -8.229 0.211 1.00 0.00 C ATOM 741 CD GLU A 48 1.704 -6.842 -0.083 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.511 -5.887 -0.107 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.471 -6.767 -0.277 1.00 0.00 O ATOM 0 H GLU A 48 5.186 -9.982 0.993 1.00 0.00 H new ATOM 0 HA GLU A 48 3.133 -10.192 -1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.387 -8.098 0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.955 -7.562 -0.970 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.697 -8.986 -0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.188 -8.445 1.276 1.00 0.00 H new ATOM 750 N THR A 49 4.414 -10.206 -3.096 1.00 0.00 N ATOM 751 CA THR A 49 5.112 -10.191 -4.370 1.00 0.00 C ATOM 752 C THR A 49 4.992 -8.815 -5.028 1.00 0.00 C ATOM 753 O THR A 49 4.122 -8.024 -4.666 1.00 0.00 O ATOM 754 CB THR A 49 4.551 -11.327 -5.229 1.00 0.00 C ATOM 755 OG1 THR A 49 5.413 -11.362 -6.363 1.00 0.00 O ATOM 756 CG2 THR A 49 3.178 -10.995 -5.815 1.00 0.00 C ATOM 0 H THR A 49 3.526 -10.707 -3.102 1.00 0.00 H new ATOM 0 HA THR A 49 6.181 -10.361 -4.238 1.00 0.00 H new ATOM 0 HB THR A 49 4.479 -12.234 -4.629 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.123 -12.072 -6.973 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.826 -11.834 -6.415 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.473 -10.807 -5.005 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.255 -10.107 -6.442 1.00 0.00 H new ATOM 764 N ASP A 50 5.877 -8.573 -5.984 1.00 0.00 N ATOM 765 CA ASP A 50 5.881 -7.306 -6.696 1.00 0.00 C ATOM 766 C ASP A 50 4.439 -6.886 -6.989 1.00 0.00 C ATOM 767 O ASP A 50 4.065 -5.737 -6.763 1.00 0.00 O ATOM 768 CB ASP A 50 6.620 -7.427 -8.030 1.00 0.00 C ATOM 769 CG ASP A 50 8.026 -8.022 -7.939 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.605 -7.943 -6.834 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.490 -8.543 -8.977 1.00 0.00 O ATOM 0 H ASP A 50 6.596 -9.232 -6.282 1.00 0.00 H new ATOM 0 HA ASP A 50 6.385 -6.569 -6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.024 -8.043 -8.704 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.689 -6.437 -8.481 1.00 0.00 H new ATOM 776 N TYR A 51 3.669 -7.841 -7.490 1.00 0.00 N ATOM 777 CA TYR A 51 2.277 -7.585 -7.817 1.00 0.00 C ATOM 778 C TYR A 51 1.493 -7.152 -6.577 1.00 0.00 C ATOM 779 O TYR A 51 0.868 -6.092 -6.572 1.00 0.00 O ATOM 780 CB TYR A 51 1.712 -8.913 -8.325 1.00 0.00 C ATOM 781 CG TYR A 51 0.616 -8.760 -9.382 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.298 -7.731 -9.283 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.542 -9.651 -10.433 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.330 -7.586 -10.278 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.490 -9.507 -11.427 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.374 -8.481 -11.301 1.00 0.00 C ATOM 787 OH TYR A 51 -2.349 -8.345 -12.240 1.00 0.00 O ATOM 0 H TYR A 51 3.983 -8.793 -7.677 1.00 0.00 H new ATOM 0 HA TYR A 51 2.197 -6.787 -8.555 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.525 -9.506 -8.743 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.312 -9.473 -7.480 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.240 -7.034 -8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.258 -10.456 -10.510 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.052 -6.785 -10.213 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.560 -10.198 -12.254 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.258 -9.053 -12.911 1.00 0.00 H new ATOM 797 N ASP A 52 1.551 -7.994 -5.555 1.00 0.00 N ATOM 798 CA ASP A 52 0.855 -7.711 -4.312 1.00 0.00 C ATOM 799 C ASP A 52 1.298 -6.345 -3.783 1.00 0.00 C ATOM 800 O ASP A 52 0.467 -5.475 -3.528 1.00 0.00 O ATOM 801 CB ASP A 52 1.181 -8.759 -3.247 1.00 0.00 C ATOM 802 CG ASP A 52 0.007 -9.649 -2.833 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.058 -9.074 -2.523 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.202 -10.883 -2.836 1.00 0.00 O ATOM 0 H ASP A 52 2.070 -8.872 -5.563 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.216 -7.725 -4.515 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.985 -9.394 -3.618 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.560 -8.249 -2.362 1.00 0.00 H new ATOM 809 N ALA A 53 2.606 -6.200 -3.634 1.00 0.00 N ATOM 810 CA ALA A 53 3.170 -4.956 -3.140 1.00 0.00 C ATOM 811 C ALA A 53 2.742 -3.808 -4.057 1.00 0.00 C ATOM 812 O ALA A 53 2.451 -2.709 -3.588 1.00 0.00 O ATOM 813 CB ALA A 53 4.691 -5.087 -3.041 1.00 0.00 C ATOM 0 H ALA A 53 3.292 -6.924 -3.847 1.00 0.00 H new ATOM 0 HA ALA A 53 2.797 -4.736 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.113 -4.153 -2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.943 -5.896 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.102 -5.305 -4.027 1.00 0.00 H new ATOM 819 N PHE A 54 2.718 -4.103 -5.349 1.00 0.00 N ATOM 820 CA PHE A 54 2.331 -3.109 -6.336 1.00 0.00 C ATOM 821 C PHE A 54 0.858 -2.725 -6.179 1.00 0.00 C ATOM 822 O PHE A 54 0.541 -1.570 -5.898 1.00 0.00 O ATOM 823 CB PHE A 54 2.536 -3.743 -7.713 1.00 0.00 C ATOM 824 CG PHE A 54 1.711 -3.095 -8.826 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.864 -1.773 -9.104 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.824 -3.842 -9.538 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.098 -1.171 -10.137 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.058 -3.240 -10.571 1.00 0.00 C ATOM 829 CZ PHE A 54 0.211 -1.917 -10.849 1.00 0.00 C ATOM 0 H PHE A 54 2.960 -5.016 -5.735 1.00 0.00 H new ATOM 0 HA PHE A 54 2.930 -2.207 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.592 -3.683 -7.976 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.282 -4.801 -7.656 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.568 -1.181 -8.539 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.703 -4.892 -9.317 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.220 -0.121 -10.357 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.646 -3.832 -11.136 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.372 -1.459 -11.635 1.00 0.00 H new ATOM 839 N GLN A 55 -0.002 -3.715 -6.367 1.00 0.00 N ATOM 840 CA GLN A 55 -1.433 -3.495 -6.251 1.00 0.00 C ATOM 841 C GLN A 55 -1.755 -2.781 -4.936 1.00 0.00 C ATOM 842 O GLN A 55 -2.658 -1.948 -4.883 1.00 0.00 O ATOM 843 CB GLN A 55 -2.201 -4.814 -6.360 1.00 0.00 C ATOM 844 CG GLN A 55 -2.024 -5.438 -7.746 1.00 0.00 C ATOM 845 CD GLN A 55 -3.074 -4.907 -8.725 1.00 0.00 C ATOM 846 OE1 GLN A 55 -2.940 -3.839 -9.300 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.123 -5.709 -8.881 1.00 0.00 N ATOM 0 H GLN A 55 0.265 -4.672 -6.599 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.751 -2.858 -7.076 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.849 -5.508 -5.597 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.260 -4.640 -6.168 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.025 -5.217 -8.123 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.105 -6.523 -7.673 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.172 -6.590 -8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.878 -5.444 -9.513 1.00 0.00 H new ATOM 856 N ARG A 56 -0.998 -3.134 -3.907 1.00 0.00 N ATOM 857 CA ARG A 56 -1.192 -2.538 -2.597 1.00 0.00 C ATOM 858 C ARG A 56 -1.020 -1.019 -2.674 1.00 0.00 C ATOM 859 O ARG A 56 -1.956 -0.270 -2.400 1.00 0.00 O ATOM 860 CB ARG A 56 -0.198 -3.105 -1.581 1.00 0.00 C ATOM 861 CG ARG A 56 -0.698 -2.898 -0.150 1.00 0.00 C ATOM 862 CD ARG A 56 0.101 -3.749 0.839 1.00 0.00 C ATOM 863 NE ARG A 56 1.535 -3.389 0.774 1.00 0.00 N ATOM 864 CZ ARG A 56 2.039 -2.228 1.215 1.00 0.00 C ATOM 865 NH1 ARG A 56 1.228 -1.309 1.756 1.00 0.00 N ATOM 866 NH2 ARG A 56 3.353 -1.987 1.115 1.00 0.00 N ATOM 0 H ARG A 56 -0.249 -3.825 -3.955 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.204 -2.777 -2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.049 -4.169 -1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.771 -2.621 -1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.614 -1.845 0.120 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.755 -3.159 -0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.275 -3.595 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.028 -4.806 0.608 1.00 0.00 H new ATOM 0 HE ARG A 56 2.180 -4.067 0.368 1.00 0.00 H new ATOM 0 HH11 ARG A 56 0.228 -1.493 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.611 -0.425 2.092 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.970 -2.687 0.703 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.736 -1.103 1.451 1.00 0.00 H new ATOM 880 N LEU A 57 0.184 -0.610 -3.049 1.00 0.00 N ATOM 881 CA LEU A 57 0.490 0.805 -3.166 1.00 0.00 C ATOM 882 C LEU A 57 -0.471 1.450 -4.167 1.00 0.00 C ATOM 883 O LEU A 57 -1.078 2.479 -3.875 1.00 0.00 O ATOM 884 CB LEU A 57 1.966 1.006 -3.513 1.00 0.00 C ATOM 885 CG LEU A 57 2.385 2.437 -3.859 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.057 2.768 -5.316 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.759 3.441 -2.888 1.00 0.00 C ATOM 0 H LEU A 57 0.958 -1.234 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 57 0.339 1.308 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.567 0.667 -2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.211 0.362 -4.358 1.00 0.00 H new ATOM 0 HG LEU A 57 3.467 2.512 -3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.365 3.790 -5.535 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.588 2.080 -5.974 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.984 2.670 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.072 4.450 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.673 3.372 -2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.086 3.217 -1.872 1.00 0.00 H new ATOM 899 N ARG A 58 -0.578 0.818 -5.326 1.00 0.00 N ATOM 900 CA ARG A 58 -1.455 1.317 -6.372 1.00 0.00 C ATOM 901 C ARG A 58 -2.817 1.696 -5.787 1.00 0.00 C ATOM 902 O ARG A 58 -3.527 2.529 -6.348 1.00 0.00 O ATOM 903 CB ARG A 58 -1.653 0.270 -7.471 1.00 0.00 C ATOM 904 CG ARG A 58 -1.326 0.852 -8.847 1.00 0.00 C ATOM 905 CD ARG A 58 -2.604 1.171 -9.626 1.00 0.00 C ATOM 906 NE ARG A 58 -3.101 -0.047 -10.304 1.00 0.00 N ATOM 907 CZ ARG A 58 -4.306 -0.147 -10.882 1.00 0.00 C ATOM 908 NH1 ARG A 58 -5.144 0.898 -10.868 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.673 -1.292 -11.474 1.00 0.00 N ATOM 0 H ARG A 58 -0.072 -0.035 -5.564 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.984 2.199 -6.807 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.015 -0.592 -7.276 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.683 -0.086 -7.458 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.731 1.758 -8.730 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.720 0.143 -9.411 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.366 1.557 -8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.407 1.951 -10.361 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.488 -0.862 -10.333 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.865 1.770 -10.418 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.061 0.822 -11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.035 -2.088 -11.485 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.590 -1.368 -11.914 1.00 0.00 H new ATOM 923 N LYS A 59 -3.140 1.066 -4.667 1.00 0.00 N ATOM 924 CA LYS A 59 -4.404 1.328 -4.000 1.00 0.00 C ATOM 925 C LYS A 59 -4.207 2.429 -2.957 1.00 0.00 C ATOM 926 O LYS A 59 -5.097 3.250 -2.739 1.00 0.00 O ATOM 927 CB LYS A 59 -4.984 0.033 -3.426 1.00 0.00 C ATOM 928 CG LYS A 59 -6.073 0.331 -2.393 1.00 0.00 C ATOM 929 CD LYS A 59 -6.814 -0.946 -1.993 1.00 0.00 C ATOM 930 CE LYS A 59 -6.665 -1.220 -0.495 1.00 0.00 C ATOM 931 NZ LYS A 59 -7.599 -2.286 -0.068 1.00 0.00 N ATOM 0 H LYS A 59 -2.549 0.375 -4.205 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.143 1.693 -4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.398 -0.573 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.189 -0.552 -2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.626 0.788 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.780 1.053 -2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.870 -0.852 -2.246 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.424 -1.790 -2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.640 -1.516 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.862 -0.308 0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.485 -2.460 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.577 -1.989 -0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.392 -3.160 -0.593 1.00 0.00 H new ATOM 945 N ILE A 60 -3.035 2.411 -2.338 1.00 0.00 N ATOM 946 CA ILE A 60 -2.710 3.399 -1.323 1.00 0.00 C ATOM 947 C ILE A 60 -2.735 4.795 -1.949 1.00 0.00 C ATOM 948 O ILE A 60 -3.300 5.725 -1.377 1.00 0.00 O ATOM 949 CB ILE A 60 -1.384 3.052 -0.644 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.528 1.813 0.242 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.835 4.251 0.133 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.226 1.518 0.989 1.00 0.00 C ATOM 0 H ILE A 60 -2.299 1.728 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.458 3.392 -0.531 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.657 2.810 -1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.336 1.966 0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.803 0.954 -0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.108 3.977 0.606 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.670 5.083 -0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.552 4.548 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.356 0.633 1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.574 1.342 0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.033 2.369 1.619 1.00 0.00 H new ATOM 964 N GLU A 61 -2.114 4.896 -3.115 1.00 0.00 N ATOM 965 CA GLU A 61 -2.057 6.163 -3.824 1.00 0.00 C ATOM 966 C GLU A 61 -3.458 6.764 -3.950 1.00 0.00 C ATOM 967 O GLU A 61 -3.614 7.984 -3.988 1.00 0.00 O ATOM 968 CB GLU A 61 -1.408 5.993 -5.199 1.00 0.00 C ATOM 969 CG GLU A 61 0.060 5.585 -5.065 1.00 0.00 C ATOM 970 CD GLU A 61 0.917 6.764 -4.600 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.886 7.799 -5.300 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.583 6.604 -3.554 1.00 0.00 O ATOM 0 H GLU A 61 -1.646 4.122 -3.586 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.438 6.851 -3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.949 5.238 -5.769 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.480 6.926 -5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.149 4.763 -4.354 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.428 5.219 -6.023 1.00 0.00 H new ATOM 979 N ILE A 62 -4.444 5.880 -4.011 1.00 0.00 N ATOM 980 CA ILE A 62 -5.827 6.308 -4.132 1.00 0.00 C ATOM 981 C ILE A 62 -6.343 6.744 -2.759 1.00 0.00 C ATOM 982 O ILE A 62 -6.891 7.836 -2.616 1.00 0.00 O ATOM 983 CB ILE A 62 -6.671 5.214 -4.787 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.035 4.740 -6.096 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.114 5.680 -4.988 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.557 3.356 -6.490 1.00 0.00 C ATOM 0 H ILE A 62 -4.312 4.869 -3.979 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.902 7.173 -4.791 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.700 4.357 -4.114 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.253 5.454 -6.890 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.951 4.706 -5.986 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.692 4.883 -5.455 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.554 5.929 -4.022 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.126 6.561 -5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.089 3.043 -7.423 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.316 2.639 -5.705 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.638 3.399 -6.623 1.00 0.00 H new ATOM 998 N LEU A 63 -6.150 5.868 -1.784 1.00 0.00 N ATOM 999 CA LEU A 63 -6.589 6.148 -0.428 1.00 0.00 C ATOM 1000 C LEU A 63 -6.016 7.495 0.021 1.00 0.00 C ATOM 1001 O LEU A 63 -6.758 8.459 0.202 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.231 4.987 0.502 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.406 4.155 1.019 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -7.966 4.743 2.316 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.486 4.005 -0.055 1.00 0.00 C ATOM 0 H LEU A 63 -5.695 4.963 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.675 6.234 -0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.546 4.323 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.690 5.388 1.359 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.040 3.155 1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.800 4.133 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.185 4.755 3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.312 5.761 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.310 3.409 0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.854 4.990 -0.341 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.064 3.508 -0.929 1.00 0.00 H new