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= 0.0543 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 180:sc= -0.483 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -7.22! C(o=-7.2!,f=-15!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.309 -1.121 -13.932 1.00 0.00 N ATOM 346 CA THR A 26 2.730 0.210 -14.334 1.00 0.00 C ATOM 347 C THR A 26 3.847 0.716 -13.419 1.00 0.00 C ATOM 348 O THR A 26 4.862 1.222 -13.894 1.00 0.00 O ATOM 349 CB THR A 26 1.496 1.114 -14.344 1.00 0.00 C ATOM 350 OG1 THR A 26 0.999 1.037 -13.011 1.00 0.00 O ATOM 351 CG2 THR A 26 0.361 0.547 -15.199 1.00 0.00 C ATOM 0 HA THR A 26 3.154 0.204 -15.338 1.00 0.00 H new ATOM 0 HB THR A 26 1.772 2.101 -14.716 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.038 0.108 -12.700 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.490 1.227 -15.171 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.702 0.434 -16.228 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.061 -0.425 -14.807 1.00 0.00 H new ATOM 359 N LEU A 27 3.621 0.561 -12.123 1.00 0.00 N ATOM 360 CA LEU A 27 4.595 0.996 -11.136 1.00 0.00 C ATOM 361 C LEU A 27 5.428 -0.205 -10.685 1.00 0.00 C ATOM 362 O LEU A 27 4.919 -1.102 -10.014 1.00 0.00 O ATOM 363 CB LEU A 27 3.902 1.731 -9.987 1.00 0.00 C ATOM 364 CG LEU A 27 2.767 2.677 -10.383 1.00 0.00 C ATOM 365 CD1 LEU A 27 1.829 2.932 -9.201 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.317 3.978 -10.970 1.00 0.00 C ATOM 0 H LEU A 27 2.778 0.140 -11.733 1.00 0.00 H new ATOM 0 HA LEU A 27 5.286 1.717 -11.574 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.505 0.989 -9.295 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.653 2.304 -9.443 1.00 0.00 H new ATOM 0 HG LEU A 27 2.178 2.196 -11.164 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.031 3.608 -9.509 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.397 1.988 -8.869 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.390 3.383 -8.382 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.489 4.632 -11.243 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.943 4.475 -10.229 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.911 3.755 -11.856 1.00 0.00 H new ATOM 378 N SER A 28 6.696 -0.184 -11.071 1.00 0.00 N ATOM 379 CA SER A 28 7.604 -1.260 -10.714 1.00 0.00 C ATOM 380 C SER A 28 7.842 -1.265 -9.203 1.00 0.00 C ATOM 381 O SER A 28 7.486 -0.312 -8.512 1.00 0.00 O ATOM 382 CB SER A 28 8.934 -1.129 -11.460 1.00 0.00 C ATOM 383 OG SER A 28 8.750 -1.067 -12.872 1.00 0.00 O ATOM 0 H SER A 28 7.115 0.561 -11.627 1.00 0.00 H new ATOM 0 HA SER A 28 7.146 -2.205 -11.006 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.452 -0.232 -11.122 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.573 -1.978 -11.214 1.00 0.00 H new ATOM 0 HG SER A 28 9.622 -0.982 -13.312 1.00 0.00 H new ATOM 389 N ARG A 29 8.443 -2.349 -8.734 1.00 0.00 N ATOM 390 CA ARG A 29 8.732 -2.491 -7.317 1.00 0.00 C ATOM 391 C ARG A 29 9.175 -1.149 -6.729 1.00 0.00 C ATOM 392 O ARG A 29 8.498 -0.591 -5.868 1.00 0.00 O ATOM 393 CB ARG A 29 9.829 -3.531 -7.080 1.00 0.00 C ATOM 394 CG ARG A 29 10.896 -3.461 -8.174 1.00 0.00 C ATOM 395 CD ARG A 29 12.256 -3.072 -7.590 1.00 0.00 C ATOM 396 NE ARG A 29 13.075 -2.397 -8.621 1.00 0.00 N ATOM 397 CZ ARG A 29 14.180 -1.686 -8.356 1.00 0.00 C ATOM 398 NH1 ARG A 29 14.604 -1.553 -7.092 1.00 0.00 N ATOM 399 NH2 ARG A 29 14.860 -1.108 -9.356 1.00 0.00 N ATOM 0 H ARG A 29 8.738 -3.137 -9.310 1.00 0.00 H new ATOM 0 HA ARG A 29 7.819 -2.824 -6.824 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.290 -3.364 -6.106 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.391 -4.529 -7.058 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.974 -4.427 -8.674 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.600 -2.734 -8.930 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.118 -2.412 -6.734 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.773 -3.960 -7.227 1.00 0.00 H new ATOM 0 HE ARG A 29 12.780 -2.478 -9.594 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.086 -1.993 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.445 -1.012 -6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.537 -1.209 -10.318 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.701 -0.567 -9.155 1.00 0.00 H new ATOM 413 N GLN A 30 10.310 -0.671 -7.218 1.00 0.00 N ATOM 414 CA GLN A 30 10.852 0.594 -6.752 1.00 0.00 C ATOM 415 C GLN A 30 9.772 1.677 -6.784 1.00 0.00 C ATOM 416 O GLN A 30 9.620 2.436 -5.827 1.00 0.00 O ATOM 417 CB GLN A 30 12.069 1.008 -7.582 1.00 0.00 C ATOM 418 CG GLN A 30 13.109 1.718 -6.713 1.00 0.00 C ATOM 419 CD GLN A 30 13.676 2.945 -7.429 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.434 2.846 -8.380 1.00 0.00 O ATOM 421 NE2 GLN A 30 13.269 4.105 -6.921 1.00 0.00 N ATOM 0 H GLN A 30 10.869 -1.137 -7.932 1.00 0.00 H new ATOM 0 HA GLN A 30 11.183 0.468 -5.721 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.516 0.127 -8.044 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.755 1.667 -8.391 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.654 2.021 -5.770 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.917 1.028 -6.470 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.633 4.117 -6.123 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.593 4.982 -7.329 1.00 0.00 H new ATOM 430 N GLU A 31 9.049 1.715 -7.894 1.00 0.00 N ATOM 431 CA GLU A 31 7.988 2.693 -8.063 1.00 0.00 C ATOM 432 C GLU A 31 6.945 2.541 -6.954 1.00 0.00 C ATOM 433 O GLU A 31 6.232 3.491 -6.633 1.00 0.00 O ATOM 434 CB GLU A 31 7.342 2.568 -9.444 1.00 0.00 C ATOM 435 CG GLU A 31 6.607 3.855 -9.823 1.00 0.00 C ATOM 436 CD GLU A 31 7.558 5.054 -9.811 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.653 4.916 -10.397 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.167 6.082 -9.216 1.00 0.00 O ATOM 0 H GLU A 31 9.177 1.084 -8.685 1.00 0.00 H new ATOM 0 HA GLU A 31 8.424 3.689 -7.991 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.107 2.349 -10.189 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.644 1.731 -9.449 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.165 3.747 -10.813 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.788 4.029 -9.125 1.00 0.00 H new ATOM 445 N VAL A 32 6.889 1.339 -6.399 1.00 0.00 N ATOM 446 CA VAL A 32 5.945 1.051 -5.333 1.00 0.00 C ATOM 447 C VAL A 32 6.635 1.241 -3.981 1.00 0.00 C ATOM 448 O VAL A 32 6.002 1.651 -3.009 1.00 0.00 O ATOM 449 CB VAL A 32 5.363 -0.352 -5.514 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.664 -0.826 -4.238 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.411 -0.401 -6.711 1.00 0.00 C ATOM 0 H VAL A 32 7.482 0.554 -6.668 1.00 0.00 H new ATOM 0 HA VAL A 32 5.105 1.745 -5.370 1.00 0.00 H new ATOM 0 HB VAL A 32 6.190 -1.033 -5.715 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.260 -1.826 -4.395 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.381 -0.849 -3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.853 -0.141 -3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.011 -1.410 -6.817 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.591 0.299 -6.553 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.952 -0.128 -7.617 1.00 0.00 H new ATOM 461 N ILE A 33 7.924 0.935 -3.962 1.00 0.00 N ATOM 462 CA ILE A 33 8.707 1.067 -2.745 1.00 0.00 C ATOM 463 C ILE A 33 8.861 2.550 -2.401 1.00 0.00 C ATOM 464 O ILE A 33 8.844 2.925 -1.230 1.00 0.00 O ATOM 465 CB ILE A 33 10.039 0.327 -2.882 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.819 -1.186 -2.958 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.998 0.711 -1.753 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.838 -1.841 -3.893 1.00 0.00 C ATOM 0 H ILE A 33 8.446 0.596 -4.770 1.00 0.00 H new ATOM 0 HA ILE A 33 8.191 0.596 -1.908 1.00 0.00 H new ATOM 0 HB ILE A 33 10.506 0.633 -3.818 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.903 -1.620 -1.962 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.809 -1.393 -3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.937 0.171 -1.874 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.189 1.784 -1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.552 0.452 -0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.660 -2.916 -3.929 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.735 -1.422 -4.894 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.846 -1.652 -3.522 1.00 0.00 H new ATOM 480 N ARG A 34 9.006 3.355 -3.444 1.00 0.00 N ATOM 481 CA ARG A 34 9.163 4.788 -3.267 1.00 0.00 C ATOM 482 C ARG A 34 8.004 5.351 -2.442 1.00 0.00 C ATOM 483 O ARG A 34 8.193 5.758 -1.297 1.00 0.00 O ATOM 484 CB ARG A 34 9.214 5.507 -4.617 1.00 0.00 C ATOM 485 CG ARG A 34 9.693 6.951 -4.451 1.00 0.00 C ATOM 486 CD ARG A 34 9.727 7.676 -5.798 1.00 0.00 C ATOM 487 NE ARG A 34 11.073 7.562 -6.401 1.00 0.00 N ATOM 488 CZ ARG A 34 11.324 7.699 -7.710 1.00 0.00 C ATOM 489 NH1 ARG A 34 10.322 7.956 -8.561 1.00 0.00 N ATOM 490 NH2 ARG A 34 12.578 7.579 -8.168 1.00 0.00 N ATOM 0 H ARG A 34 9.018 3.041 -4.414 1.00 0.00 H new ATOM 0 HA ARG A 34 10.103 4.956 -2.742 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.883 4.973 -5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.225 5.498 -5.075 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.032 7.481 -3.766 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.687 6.959 -4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.982 7.249 -6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.469 8.726 -5.662 1.00 0.00 H new ATOM 0 HE ARG A 34 11.859 7.367 -5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.368 8.047 -8.213 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.513 8.060 -9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.341 7.383 -7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.769 7.683 -9.164 1.00 0.00 H new ATOM 504 N ARG A 35 6.830 5.355 -3.055 1.00 0.00 N ATOM 505 CA ARG A 35 5.640 5.861 -2.391 1.00 0.00 C ATOM 506 C ARG A 35 5.490 5.220 -1.010 1.00 0.00 C ATOM 507 O ARG A 35 5.524 5.912 0.007 1.00 0.00 O ATOM 508 CB ARG A 35 4.385 5.576 -3.217 1.00 0.00 C ATOM 509 CG ARG A 35 4.322 6.481 -4.449 1.00 0.00 C ATOM 510 CD ARG A 35 4.036 5.668 -5.713 1.00 0.00 C ATOM 511 NE ARG A 35 3.526 6.556 -6.782 1.00 0.00 N ATOM 512 CZ ARG A 35 4.289 7.414 -7.473 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.600 7.506 -7.211 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.741 8.181 -8.425 1.00 0.00 N ATOM 0 H ARG A 35 6.677 5.016 -4.005 1.00 0.00 H new ATOM 0 HA ARG A 35 5.753 6.940 -2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.380 4.531 -3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.498 5.730 -2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.545 7.233 -4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.266 7.014 -4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.945 5.168 -6.047 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.305 4.889 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 35 2.532 6.512 -7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.017 6.923 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.181 8.159 -7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.743 8.112 -8.624 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.322 8.834 -8.951 1.00 0.00 H new ATOM 528 N LEU A 36 5.328 3.905 -1.018 1.00 0.00 N ATOM 529 CA LEU A 36 5.172 3.163 0.222 1.00 0.00 C ATOM 530 C LEU A 36 6.116 3.740 1.279 1.00 0.00 C ATOM 531 O LEU A 36 5.667 4.291 2.282 1.00 0.00 O ATOM 532 CB LEU A 36 5.365 1.665 -0.023 1.00 0.00 C ATOM 533 CG LEU A 36 4.275 0.973 -0.843 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.659 -0.474 -1.156 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.918 1.068 -0.142 1.00 0.00 C ATOM 0 H LEU A 36 5.301 3.334 -1.863 1.00 0.00 H new ATOM 0 HA LEU A 36 4.158 3.272 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.320 1.520 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.437 1.166 0.943 1.00 0.00 H new ATOM 0 HG LEU A 36 4.182 1.494 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.867 -0.943 -1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.587 -0.489 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.797 -1.023 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.161 0.568 -0.746 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.979 0.588 0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.647 2.116 -0.015 1.00 0.00 H new ATOM 547 N ARG A 37 7.407 3.594 1.017 1.00 0.00 N ATOM 548 CA ARG A 37 8.418 4.094 1.933 1.00 0.00 C ATOM 549 C ARG A 37 8.056 5.504 2.404 1.00 0.00 C ATOM 550 O ARG A 37 7.988 5.762 3.605 1.00 0.00 O ATOM 551 CB ARG A 37 9.796 4.124 1.269 1.00 0.00 C ATOM 552 CG ARG A 37 10.514 2.783 1.435 1.00 0.00 C ATOM 553 CD ARG A 37 12.010 2.923 1.149 1.00 0.00 C ATOM 554 NE ARG A 37 12.737 1.742 1.668 1.00 0.00 N ATOM 555 CZ ARG A 37 14.073 1.646 1.721 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.835 2.660 1.288 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.646 0.537 2.207 1.00 0.00 N ATOM 0 H ARG A 37 7.776 3.136 0.183 1.00 0.00 H new ATOM 0 HA ARG A 37 8.454 3.419 2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.688 4.354 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.398 4.920 1.708 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.367 2.411 2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.078 2.047 0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.176 3.020 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.394 3.831 1.614 1.00 0.00 H new ATOM 0 HE ARG A 37 12.187 0.952 2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.398 3.504 0.918 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.852 2.587 1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.066 -0.234 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.663 0.464 2.247 1.00 0.00 H new ATOM 571 N GLU A 38 7.833 6.379 1.435 1.00 0.00 N ATOM 572 CA GLU A 38 7.480 7.756 1.736 1.00 0.00 C ATOM 573 C GLU A 38 6.269 7.801 2.670 1.00 0.00 C ATOM 574 O GLU A 38 6.200 8.644 3.563 1.00 0.00 O ATOM 575 CB GLU A 38 7.213 8.546 0.454 1.00 0.00 C ATOM 576 CG GLU A 38 8.482 9.251 -0.030 1.00 0.00 C ATOM 577 CD GLU A 38 8.379 10.764 0.170 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.657 11.395 -0.632 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.025 11.256 1.121 1.00 0.00 O ATOM 0 H GLU A 38 7.890 6.161 0.440 1.00 0.00 H new ATOM 0 HA GLU A 38 8.323 8.224 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.848 7.874 -0.322 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.429 9.282 0.633 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.345 8.867 0.513 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.645 9.030 -1.085 1.00 0.00 H new ATOM 586 N ARG A 39 5.344 6.883 2.433 1.00 0.00 N ATOM 587 CA ARG A 39 4.139 6.807 3.242 1.00 0.00 C ATOM 588 C ARG A 39 4.451 6.175 4.600 1.00 0.00 C ATOM 589 O ARG A 39 3.669 6.300 5.541 1.00 0.00 O ATOM 590 CB ARG A 39 3.056 5.985 2.541 1.00 0.00 C ATOM 591 CG ARG A 39 2.890 6.424 1.085 1.00 0.00 C ATOM 592 CD ARG A 39 1.445 6.837 0.797 1.00 0.00 C ATOM 593 NE ARG A 39 1.376 8.294 0.545 1.00 0.00 N ATOM 594 CZ ARG A 39 1.291 9.220 1.510 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.265 8.846 2.797 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.232 10.519 1.189 1.00 0.00 N ATOM 0 H ARG A 39 5.404 6.185 1.692 1.00 0.00 H new ATOM 0 HA ARG A 39 3.771 7.823 3.386 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.316 4.927 2.578 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.109 6.099 3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.559 7.258 0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.178 5.609 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.068 6.292 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.808 6.575 1.642 1.00 0.00 H new ATOM 0 HE ARG A 39 1.394 8.613 -0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.310 7.857 3.042 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.200 9.551 3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.252 10.804 0.210 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.167 11.223 1.924 1.00 0.00 H new ATOM 610 N GLY A 40 5.595 5.510 4.658 1.00 0.00 N ATOM 611 CA GLY A 40 6.019 4.858 5.886 1.00 0.00 C ATOM 612 C GLY A 40 5.492 3.423 5.955 1.00 0.00 C ATOM 613 O GLY A 40 5.584 2.774 6.996 1.00 0.00 O ATOM 0 H GLY A 40 6.241 5.408 3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.108 4.853 5.942 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.658 5.423 6.745 1.00 0.00 H new ATOM 617 N GLU A 41 4.952 2.970 4.833 1.00 0.00 N ATOM 618 CA GLU A 41 4.411 1.624 4.753 1.00 0.00 C ATOM 619 C GLU A 41 5.532 0.615 4.496 1.00 0.00 C ATOM 620 O GLU A 41 6.589 0.975 3.981 1.00 0.00 O ATOM 621 CB GLU A 41 3.331 1.531 3.674 1.00 0.00 C ATOM 622 CG GLU A 41 2.348 2.699 3.778 1.00 0.00 C ATOM 623 CD GLU A 41 0.968 2.217 4.228 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.640 1.054 3.905 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.271 3.021 4.883 1.00 0.00 O ATOM 0 H GLU A 41 4.878 3.511 3.972 1.00 0.00 H new ATOM 0 HA GLU A 41 3.945 1.383 5.709 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.796 1.530 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.793 0.588 3.774 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.728 3.436 4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.266 3.197 2.812 1.00 0.00 H new ATOM 632 N PRO A 42 5.255 -0.661 4.876 1.00 0.00 N ATOM 633 CA PRO A 42 6.228 -1.725 4.692 1.00 0.00 C ATOM 634 C PRO A 42 6.310 -2.143 3.222 1.00 0.00 C ATOM 635 O PRO A 42 5.321 -2.590 2.644 1.00 0.00 O ATOM 636 CB PRO A 42 5.761 -2.847 5.604 1.00 0.00 C ATOM 637 CG PRO A 42 4.301 -2.556 5.910 1.00 0.00 C ATOM 638 CD PRO A 42 4.013 -1.124 5.489 1.00 0.00 C ATOM 0 HA PRO A 42 7.242 -1.418 4.949 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.872 -3.817 5.119 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.353 -2.879 6.519 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.653 -3.249 5.374 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.100 -2.689 6.973 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.182 -1.078 4.785 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.740 -0.507 6.345 1.00 0.00 H new ATOM 646 N ILE A 43 7.500 -1.984 2.661 1.00 0.00 N ATOM 647 CA ILE A 43 7.725 -2.339 1.270 1.00 0.00 C ATOM 648 C ILE A 43 7.297 -3.791 1.044 1.00 0.00 C ATOM 649 O ILE A 43 6.780 -4.131 -0.019 1.00 0.00 O ATOM 650 CB ILE A 43 9.175 -2.057 0.872 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.141 -2.953 1.649 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.510 -0.573 1.039 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.498 -3.034 0.947 1.00 0.00 C ATOM 0 H ILE A 43 8.318 -1.614 3.145 1.00 0.00 H new ATOM 0 HA ILE A 43 7.113 -1.719 0.615 1.00 0.00 H new ATOM 0 HB ILE A 43 9.292 -2.297 -0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.272 -2.563 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.717 -3.953 1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.546 -0.399 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.852 0.022 0.406 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.371 -0.284 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.166 -3.677 1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.366 -3.447 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 43 11.930 -2.036 0.873 1.00 0.00 H new ATOM 665 N ARG A 44 7.529 -4.608 2.061 1.00 0.00 N ATOM 666 CA ARG A 44 7.174 -6.015 1.986 1.00 0.00 C ATOM 667 C ARG A 44 6.493 -6.460 3.282 1.00 0.00 C ATOM 668 O ARG A 44 7.148 -6.615 4.311 1.00 0.00 O ATOM 669 CB ARG A 44 8.411 -6.883 1.745 1.00 0.00 C ATOM 670 CG ARG A 44 8.015 -8.331 1.448 1.00 0.00 C ATOM 671 CD ARG A 44 7.171 -8.418 0.175 1.00 0.00 C ATOM 672 NE ARG A 44 7.503 -9.654 -0.568 1.00 0.00 N ATOM 673 CZ ARG A 44 8.621 -9.821 -1.287 1.00 0.00 C ATOM 674 NH1 ARG A 44 9.522 -8.832 -1.365 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.839 -10.977 -1.929 1.00 0.00 N ATOM 0 H ARG A 44 7.958 -4.323 2.941 1.00 0.00 H new ATOM 0 HA ARG A 44 6.487 -6.140 1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.985 -6.481 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.058 -6.852 2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.911 -8.941 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.454 -8.738 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.111 -8.411 0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.354 -7.546 -0.453 1.00 0.00 H new ATOM 0 HE ARG A 44 6.839 -10.427 -0.530 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.357 -7.952 -0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.373 -8.959 -1.912 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.154 -11.730 -1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.690 -11.104 -2.476 1.00 0.00 H new ATOM 689 N LEU A 45 5.185 -6.652 3.189 1.00 0.00 N ATOM 690 CA LEU A 45 4.407 -7.076 4.341 1.00 0.00 C ATOM 691 C LEU A 45 4.734 -8.536 4.662 1.00 0.00 C ATOM 692 O LEU A 45 5.504 -8.816 5.579 1.00 0.00 O ATOM 693 CB LEU A 45 2.918 -6.816 4.106 1.00 0.00 C ATOM 694 CG LEU A 45 2.396 -5.450 4.555 1.00 0.00 C ATOM 695 CD1 LEU A 45 2.683 -4.380 3.499 1.00 0.00 C ATOM 696 CD2 LEU A 45 0.910 -5.520 4.911 1.00 0.00 C ATOM 0 H LEU A 45 4.645 -6.522 2.334 1.00 0.00 H new ATOM 0 HA LEU A 45 4.675 -6.489 5.219 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.714 -6.929 3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.349 -7.588 4.623 1.00 0.00 H new ATOM 0 HG LEU A 45 2.930 -5.161 5.460 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.302 -3.418 3.843 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.759 -4.307 3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.193 -4.651 2.564 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.565 -4.536 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.341 -5.841 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.763 -6.233 5.722 1.00 0.00 H new ATOM 708 N PHE A 46 4.132 -9.428 3.889 1.00 0.00 N ATOM 709 CA PHE A 46 4.349 -10.852 4.080 1.00 0.00 C ATOM 710 C PHE A 46 3.775 -11.655 2.911 1.00 0.00 C ATOM 711 O PHE A 46 2.564 -11.860 2.829 1.00 0.00 O ATOM 712 CB PHE A 46 3.618 -11.247 5.364 1.00 0.00 C ATOM 713 CG PHE A 46 4.080 -12.579 5.958 1.00 0.00 C ATOM 714 CD1 PHE A 46 3.898 -13.734 5.263 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.674 -12.609 7.181 1.00 0.00 C ATOM 716 CE1 PHE A 46 4.327 -14.970 5.815 1.00 0.00 C ATOM 717 CE2 PHE A 46 5.103 -13.845 7.733 1.00 0.00 C ATOM 718 CZ PHE A 46 4.921 -14.999 7.038 1.00 0.00 C ATOM 0 H PHE A 46 3.494 -9.192 3.129 1.00 0.00 H new ATOM 0 HA PHE A 46 5.417 -11.062 4.140 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.759 -10.461 6.106 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.549 -11.304 5.159 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.427 -13.711 4.291 1.00 0.00 H new ATOM 0 HD2 PHE A 46 4.820 -11.692 7.733 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.182 -15.887 5.264 1.00 0.00 H new ATOM 0 HE2 PHE A 46 5.574 -13.868 8.705 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.248 -15.939 7.457 1.00 0.00 H new ATOM 728 N GLY A 47 4.670 -12.089 2.036 1.00 0.00 N ATOM 729 CA GLY A 47 4.267 -12.866 0.876 1.00 0.00 C ATOM 730 C GLY A 47 3.956 -11.955 -0.312 1.00 0.00 C ATOM 731 O GLY A 47 4.115 -12.355 -1.465 1.00 0.00 O ATOM 0 H GLY A 47 5.673 -11.917 2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.061 -13.563 0.607 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.389 -13.463 1.121 1.00 0.00 H new ATOM 735 N GLU A 48 3.517 -10.746 0.008 1.00 0.00 N ATOM 736 CA GLU A 48 3.182 -9.775 -1.019 1.00 0.00 C ATOM 737 C GLU A 48 4.236 -9.790 -2.128 1.00 0.00 C ATOM 738 O GLU A 48 5.335 -9.265 -1.952 1.00 0.00 O ATOM 739 CB GLU A 48 3.034 -8.374 -0.422 1.00 0.00 C ATOM 740 CG GLU A 48 1.600 -8.129 0.053 1.00 0.00 C ATOM 741 CD GLU A 48 1.077 -6.783 -0.452 1.00 0.00 C ATOM 742 OE1 GLU A 48 1.688 -5.760 -0.075 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.079 -6.808 -1.204 1.00 0.00 O ATOM 0 H GLU A 48 3.386 -10.417 0.965 1.00 0.00 H new ATOM 0 HA GLU A 48 2.222 -10.052 -1.454 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.723 -8.257 0.414 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.307 -7.627 -1.167 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.953 -8.931 -0.303 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.565 -8.151 1.142 1.00 0.00 H new ATOM 750 N THR A 49 3.865 -10.396 -3.246 1.00 0.00 N ATOM 751 CA THR A 49 4.765 -10.486 -4.383 1.00 0.00 C ATOM 752 C THR A 49 4.836 -9.144 -5.114 1.00 0.00 C ATOM 753 O THR A 49 4.045 -8.242 -4.842 1.00 0.00 O ATOM 754 CB THR A 49 4.290 -11.637 -5.272 1.00 0.00 C ATOM 755 OG1 THR A 49 5.165 -11.592 -6.396 1.00 0.00 O ATOM 756 CG2 THR A 49 2.904 -11.383 -5.868 1.00 0.00 C ATOM 0 H THR A 49 2.953 -10.830 -3.389 1.00 0.00 H new ATOM 0 HA THR A 49 5.785 -10.702 -4.064 1.00 0.00 H new ATOM 0 HB THR A 49 4.272 -12.560 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.929 -12.307 -7.023 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.615 -12.230 -6.490 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.179 -11.259 -5.063 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.929 -10.478 -6.476 1.00 0.00 H new ATOM 764 N ASP A 50 5.793 -9.053 -6.026 1.00 0.00 N ATOM 765 CA ASP A 50 5.978 -7.836 -6.798 1.00 0.00 C ATOM 766 C ASP A 50 4.611 -7.255 -7.163 1.00 0.00 C ATOM 767 O ASP A 50 4.423 -6.040 -7.144 1.00 0.00 O ATOM 768 CB ASP A 50 6.735 -8.118 -8.097 1.00 0.00 C ATOM 769 CG ASP A 50 8.242 -7.865 -8.036 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.951 -8.772 -7.550 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.652 -6.769 -8.477 1.00 0.00 O ATOM 0 H ASP A 50 6.449 -9.802 -6.248 1.00 0.00 H new ATOM 0 HA ASP A 50 6.552 -7.136 -6.191 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.568 -9.158 -8.379 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.310 -7.501 -8.889 1.00 0.00 H new ATOM 776 N TYR A 51 3.690 -8.152 -7.487 1.00 0.00 N ATOM 777 CA TYR A 51 2.346 -7.744 -7.856 1.00 0.00 C ATOM 778 C TYR A 51 1.569 -7.247 -6.635 1.00 0.00 C ATOM 779 O TYR A 51 1.216 -6.071 -6.555 1.00 0.00 O ATOM 780 CB TYR A 51 1.661 -8.996 -8.406 1.00 0.00 C ATOM 781 CG TYR A 51 0.782 -8.737 -9.631 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.062 -7.645 -9.657 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.832 -9.596 -10.711 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.889 -7.402 -10.810 1.00 0.00 C ATOM 785 CE2 TYR A 51 0.005 -9.352 -11.864 1.00 0.00 C ATOM 786 CZ TYR A 51 -0.815 -8.267 -11.857 1.00 0.00 C ATOM 787 OH TYR A 51 -1.597 -8.038 -12.946 1.00 0.00 O ATOM 0 H TYR A 51 3.849 -9.159 -7.501 1.00 0.00 H new ATOM 0 HA TYR A 51 2.378 -6.932 -8.582 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.424 -9.730 -8.667 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.049 -9.438 -7.620 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.102 -6.973 -8.812 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.492 -10.451 -10.691 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.554 -6.551 -10.843 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.035 -10.016 -12.715 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.438 -8.736 -13.615 1.00 0.00 H new ATOM 797 N ASP A 52 1.325 -8.168 -5.714 1.00 0.00 N ATOM 798 CA ASP A 52 0.597 -7.838 -4.500 1.00 0.00 C ATOM 799 C ASP A 52 1.138 -6.527 -3.926 1.00 0.00 C ATOM 800 O ASP A 52 0.377 -5.595 -3.673 1.00 0.00 O ATOM 801 CB ASP A 52 0.772 -8.927 -3.440 1.00 0.00 C ATOM 802 CG ASP A 52 0.279 -10.315 -3.852 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.261 -10.416 -4.975 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.453 -11.245 -3.035 1.00 0.00 O ATOM 0 H ASP A 52 1.618 -9.142 -5.784 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.459 -7.749 -4.754 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.829 -8.995 -3.182 1.00 0.00 H new ATOM 0 HB3 ASP A 52 0.242 -8.623 -2.537 1.00 0.00 H new ATOM 809 N ALA A 53 2.449 -6.498 -3.736 1.00 0.00 N ATOM 810 CA ALA A 53 3.101 -5.318 -3.196 1.00 0.00 C ATOM 811 C ALA A 53 2.707 -4.096 -4.029 1.00 0.00 C ATOM 812 O ALA A 53 2.291 -3.076 -3.483 1.00 0.00 O ATOM 813 CB ALA A 53 4.615 -5.539 -3.165 1.00 0.00 C ATOM 0 H ALA A 53 3.077 -7.273 -3.947 1.00 0.00 H new ATOM 0 HA ALA A 53 2.777 -5.137 -2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.104 -4.653 -2.760 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.844 -6.400 -2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.977 -5.722 -4.177 1.00 0.00 H new ATOM 819 N PHE A 54 2.852 -4.241 -5.338 1.00 0.00 N ATOM 820 CA PHE A 54 2.516 -3.163 -6.252 1.00 0.00 C ATOM 821 C PHE A 54 1.043 -2.769 -6.118 1.00 0.00 C ATOM 822 O PHE A 54 0.711 -1.585 -6.118 1.00 0.00 O ATOM 823 CB PHE A 54 2.765 -3.684 -7.669 1.00 0.00 C ATOM 824 CG PHE A 54 1.935 -2.980 -8.745 1.00 0.00 C ATOM 825 CD1 PHE A 54 2.152 -1.666 -9.020 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.981 -3.669 -9.427 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.382 -1.013 -10.019 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.211 -3.017 -10.425 1.00 0.00 C ATOM 829 CZ PHE A 54 0.428 -1.703 -10.701 1.00 0.00 C ATOM 0 H PHE A 54 3.198 -5.089 -5.787 1.00 0.00 H new ATOM 0 HA PHE A 54 3.121 -2.284 -6.029 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.822 -3.569 -7.907 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.546 -4.752 -7.696 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.910 -1.119 -8.479 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.809 -4.713 -9.209 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.554 0.031 -10.237 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.547 -3.564 -10.965 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.157 -1.207 -11.462 1.00 0.00 H new ATOM 839 N GLN A 55 0.200 -3.785 -6.005 1.00 0.00 N ATOM 840 CA GLN A 55 -1.229 -3.559 -5.871 1.00 0.00 C ATOM 841 C GLN A 55 -1.518 -2.712 -4.630 1.00 0.00 C ATOM 842 O GLN A 55 -2.113 -1.640 -4.731 1.00 0.00 O ATOM 843 CB GLN A 55 -1.991 -4.885 -5.819 1.00 0.00 C ATOM 844 CG GLN A 55 -1.700 -5.733 -7.059 1.00 0.00 C ATOM 845 CD GLN A 55 -1.780 -7.226 -6.733 1.00 0.00 C ATOM 846 OE1 GLN A 55 -0.887 -8.002 -7.031 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.898 -7.584 -6.106 1.00 0.00 N ATOM 0 H GLN A 55 0.479 -4.766 -6.003 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.575 -3.013 -6.749 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.708 -5.436 -4.922 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.061 -4.691 -5.750 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.414 -5.490 -7.846 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.708 -5.494 -7.443 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.606 -6.883 -5.886 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.047 -8.559 -5.845 1.00 0.00 H new ATOM 856 N ARG A 56 -1.083 -3.225 -3.488 1.00 0.00 N ATOM 857 CA ARG A 56 -1.288 -2.529 -2.229 1.00 0.00 C ATOM 858 C ARG A 56 -1.092 -1.023 -2.417 1.00 0.00 C ATOM 859 O ARG A 56 -2.028 -0.245 -2.242 1.00 0.00 O ATOM 860 CB ARG A 56 -0.320 -3.033 -1.157 1.00 0.00 C ATOM 861 CG ARG A 56 -0.811 -2.663 0.243 1.00 0.00 C ATOM 862 CD ARG A 56 0.057 -3.317 1.320 1.00 0.00 C ATOM 863 NE ARG A 56 -0.378 -4.715 1.540 1.00 0.00 N ATOM 864 CZ ARG A 56 -1.568 -5.059 2.050 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.450 -4.111 2.394 1.00 0.00 N ATOM 866 NH2 ARG A 56 -1.877 -6.353 2.215 1.00 0.00 N ATOM 0 H ARG A 56 -0.590 -4.114 -3.408 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.309 -2.728 -1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.216 -4.115 -1.236 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.668 -2.605 -1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.792 -1.580 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.847 -2.980 0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.104 -3.296 1.017 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.017 -2.754 2.250 1.00 0.00 H new ATOM 0 HE ARG A 56 0.268 -5.463 1.288 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.216 -3.126 2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.356 -4.374 2.782 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.206 -7.075 1.952 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.783 -6.616 2.603 1.00 0.00 H new ATOM 880 N LEU A 57 0.132 -0.658 -2.771 1.00 0.00 N ATOM 881 CA LEU A 57 0.464 0.741 -2.984 1.00 0.00 C ATOM 882 C LEU A 57 -0.500 1.337 -4.012 1.00 0.00 C ATOM 883 O LEU A 57 -1.084 2.395 -3.780 1.00 0.00 O ATOM 884 CB LEU A 57 1.938 0.890 -3.365 1.00 0.00 C ATOM 885 CG LEU A 57 2.376 2.284 -3.817 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.030 2.517 -5.289 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.784 3.366 -2.912 1.00 0.00 C ATOM 0 H LEU A 57 0.906 -1.307 -2.916 1.00 0.00 H new ATOM 0 HA LEU A 57 0.339 1.308 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.545 0.600 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.159 0.184 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 57 3.460 2.346 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.352 3.515 -5.585 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.538 1.775 -5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.953 2.427 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.111 4.347 -3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.696 3.314 -2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.122 3.209 -1.888 1.00 0.00 H new ATOM 899 N ARG A 58 -0.636 0.634 -5.126 1.00 0.00 N ATOM 900 CA ARG A 58 -1.519 1.081 -6.190 1.00 0.00 C ATOM 901 C ARG A 58 -2.865 1.523 -5.613 1.00 0.00 C ATOM 902 O ARG A 58 -3.569 2.331 -6.217 1.00 0.00 O ATOM 903 CB ARG A 58 -1.752 -0.030 -7.216 1.00 0.00 C ATOM 904 CG ARG A 58 -1.256 0.390 -8.601 1.00 0.00 C ATOM 905 CD ARG A 58 -2.424 0.801 -9.500 1.00 0.00 C ATOM 906 NE ARG A 58 -2.465 -0.061 -10.702 1.00 0.00 N ATOM 907 CZ ARG A 58 -3.014 -1.283 -10.732 1.00 0.00 C ATOM 908 NH1 ARG A 58 -3.571 -1.794 -9.625 1.00 0.00 N ATOM 909 NH2 ARG A 58 -3.006 -1.994 -11.867 1.00 0.00 N ATOM 0 H ARG A 58 -0.150 -0.242 -5.315 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.039 1.924 -6.687 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.235 -0.936 -6.900 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.814 -0.269 -7.263 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.557 1.221 -8.504 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.711 -0.434 -9.061 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.362 0.719 -8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.317 1.845 -9.795 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.049 0.297 -11.562 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.577 -1.253 -8.760 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.989 -2.724 -9.647 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.582 -1.605 -12.709 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.424 -2.924 -11.889 1.00 0.00 H new ATOM 923 N LYS A 59 -3.183 0.972 -4.450 1.00 0.00 N ATOM 924 CA LYS A 59 -4.433 1.299 -3.784 1.00 0.00 C ATOM 925 C LYS A 59 -4.202 2.464 -2.819 1.00 0.00 C ATOM 926 O LYS A 59 -5.074 3.313 -2.646 1.00 0.00 O ATOM 927 CB LYS A 59 -5.026 0.057 -3.118 1.00 0.00 C ATOM 928 CG LYS A 59 -6.530 -0.042 -3.380 1.00 0.00 C ATOM 929 CD LYS A 59 -7.134 -1.250 -2.662 1.00 0.00 C ATOM 930 CE LYS A 59 -8.311 -0.831 -1.779 1.00 0.00 C ATOM 931 NZ LYS A 59 -7.917 -0.839 -0.353 1.00 0.00 N ATOM 0 H LYS A 59 -2.597 0.302 -3.952 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.177 1.628 -4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.528 -0.836 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.842 0.093 -2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.022 0.870 -3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.711 -0.124 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.468 -1.984 -3.395 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.371 -1.734 -2.052 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.650 0.165 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -9.150 -1.510 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.727 -0.552 0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.615 -1.797 -0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.131 -0.174 -0.206 1.00 0.00 H new ATOM 945 N ILE A 60 -3.022 2.466 -2.217 1.00 0.00 N ATOM 946 CA ILE A 60 -2.665 3.513 -1.274 1.00 0.00 C ATOM 947 C ILE A 60 -2.682 4.865 -1.989 1.00 0.00 C ATOM 948 O ILE A 60 -3.233 5.837 -1.474 1.00 0.00 O ATOM 949 CB ILE A 60 -1.332 3.191 -0.596 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.478 2.016 0.372 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.752 4.431 0.089 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.153 1.719 1.078 1.00 0.00 C ATOM 0 H ILE A 60 -2.301 1.760 -2.364 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.399 3.569 -0.470 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.622 2.887 -1.365 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.245 2.243 1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.811 1.132 -0.171 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.195 4.175 0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.587 5.213 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.451 4.790 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.285 0.879 1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.606 1.469 0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.165 2.597 1.640 1.00 0.00 H new ATOM 964 N GLU A 61 -2.071 4.884 -3.165 1.00 0.00 N ATOM 965 CA GLU A 61 -2.009 6.101 -3.956 1.00 0.00 C ATOM 966 C GLU A 61 -3.413 6.674 -4.160 1.00 0.00 C ATOM 967 O GLU A 61 -3.622 7.879 -4.023 1.00 0.00 O ATOM 968 CB GLU A 61 -1.319 5.848 -5.298 1.00 0.00 C ATOM 969 CG GLU A 61 0.144 5.448 -5.095 1.00 0.00 C ATOM 970 CD GLU A 61 0.990 6.655 -4.683 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.472 7.351 -5.602 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.136 6.853 -3.457 1.00 0.00 O ATOM 0 H GLU A 61 -1.615 4.076 -3.589 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.414 6.835 -3.412 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.844 5.060 -5.838 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.372 6.746 -5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.211 4.674 -4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.539 5.020 -6.016 1.00 0.00 H new ATOM 979 N ILE A 62 -4.339 5.784 -4.485 1.00 0.00 N ATOM 980 CA ILE A 62 -5.717 6.186 -4.710 1.00 0.00 C ATOM 981 C ILE A 62 -6.255 6.871 -3.453 1.00 0.00 C ATOM 982 O ILE A 62 -6.697 8.018 -3.507 1.00 0.00 O ATOM 983 CB ILE A 62 -6.556 4.990 -5.166 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.967 4.356 -6.428 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.021 5.389 -5.355 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.605 2.994 -6.706 1.00 0.00 C ATOM 0 H ILE A 62 -4.162 4.786 -4.598 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.775 6.914 -5.519 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.527 4.233 -4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.127 5.017 -7.280 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.889 4.240 -6.312 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.596 4.521 -5.679 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.422 5.758 -4.411 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.090 6.173 -6.110 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.169 2.565 -7.608 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.423 2.328 -5.863 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.679 3.117 -6.846 1.00 0.00 H new ATOM 998 N LEU A 63 -6.200 6.140 -2.349 1.00 0.00 N ATOM 999 CA LEU A 63 -6.677 6.663 -1.080 1.00 0.00 C ATOM 1000 C LEU A 63 -6.078 8.052 -0.849 1.00 0.00 C ATOM 1001 O LEU A 63 -6.799 9.048 -0.830 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.389 5.673 0.050 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.240 4.401 0.061 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.405 3.186 0.469 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.473 4.575 0.950 1.00 0.00 C ATOM 0 H LEU A 63 -5.832 5.190 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.760 6.782 -1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.340 5.384 -0.006 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.528 6.187 1.001 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.597 4.219 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.034 2.296 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.587 3.053 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.999 3.343 1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.061 3.657 0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.158 4.794 1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.080 5.398 0.573 1.00 0.00 H new