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 -62:sc= -1.61 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0356 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -1.31 K(o=-1.3,f=-4.9!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.746 -1.261 -13.699 1.00 0.00 N ATOM 346 CA THR A 26 2.180 0.017 -14.240 1.00 0.00 C ATOM 347 C THR A 26 3.448 0.494 -13.529 1.00 0.00 C ATOM 348 O THR A 26 4.414 0.893 -14.177 1.00 0.00 O ATOM 349 CB THR A 26 1.013 0.999 -14.125 1.00 0.00 C ATOM 350 OG1 THR A 26 0.926 1.275 -12.730 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.333 0.352 -14.461 1.00 0.00 C ATOM 0 HA THR A 26 2.449 -0.069 -15.293 1.00 0.00 H new ATOM 0 HB THR A 26 1.185 1.845 -14.790 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.724 0.448 -12.245 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.127 1.092 -14.364 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.311 -0.024 -15.484 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.521 -0.474 -13.775 1.00 0.00 H new ATOM 359 N LEU A 27 3.403 0.437 -12.206 1.00 0.00 N ATOM 360 CA LEU A 27 4.536 0.859 -11.400 1.00 0.00 C ATOM 361 C LEU A 27 5.401 -0.359 -11.066 1.00 0.00 C ATOM 362 O LEU A 27 4.882 -1.456 -10.868 1.00 0.00 O ATOM 363 CB LEU A 27 4.060 1.632 -10.169 1.00 0.00 C ATOM 364 CG LEU A 27 2.841 2.533 -10.372 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.031 2.660 -9.081 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.254 3.898 -10.926 1.00 0.00 C ATOM 0 H LEU A 27 2.600 0.105 -11.672 1.00 0.00 H new ATOM 0 HA LEU A 27 5.164 1.552 -11.959 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.830 0.915 -9.381 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.885 2.247 -9.809 1.00 0.00 H new ATOM 0 HG LEU A 27 2.193 2.067 -11.114 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.170 3.306 -9.254 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.688 1.674 -8.768 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.657 3.091 -8.300 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.368 4.519 -11.061 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.935 4.384 -10.227 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.754 3.765 -11.886 1.00 0.00 H new ATOM 378 N SER A 28 6.703 -0.124 -11.015 1.00 0.00 N ATOM 379 CA SER A 28 7.644 -1.188 -10.708 1.00 0.00 C ATOM 380 C SER A 28 7.924 -1.222 -9.204 1.00 0.00 C ATOM 381 O SER A 28 7.573 -0.289 -8.483 1.00 0.00 O ATOM 382 CB SER A 28 8.949 -1.010 -11.487 1.00 0.00 C ATOM 383 OG SER A 28 8.784 -1.282 -12.876 1.00 0.00 O ATOM 0 H SER A 28 7.129 0.788 -11.181 1.00 0.00 H new ATOM 0 HA SER A 28 7.198 -2.136 -11.009 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.312 0.010 -11.358 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.710 -1.673 -11.076 1.00 0.00 H new ATOM 0 HG SER A 28 9.639 -1.155 -13.338 1.00 0.00 H new ATOM 389 N ARG A 29 8.552 -2.307 -8.776 1.00 0.00 N ATOM 390 CA ARG A 29 8.883 -2.475 -7.371 1.00 0.00 C ATOM 391 C ARG A 29 9.287 -1.133 -6.757 1.00 0.00 C ATOM 392 O ARG A 29 8.580 -0.598 -5.904 1.00 0.00 O ATOM 393 CB ARG A 29 10.026 -3.476 -7.190 1.00 0.00 C ATOM 394 CG ARG A 29 10.903 -3.539 -8.442 1.00 0.00 C ATOM 395 CD ARG A 29 12.375 -3.729 -8.071 1.00 0.00 C ATOM 396 NE ARG A 29 12.974 -4.794 -8.906 1.00 0.00 N ATOM 397 CZ ARG A 29 12.651 -6.091 -8.815 1.00 0.00 C ATOM 398 NH1 ARG A 29 11.734 -6.492 -7.924 1.00 0.00 N ATOM 399 NH2 ARG A 29 13.246 -6.988 -9.613 1.00 0.00 N ATOM 0 H ARG A 29 8.840 -3.079 -9.377 1.00 0.00 H new ATOM 0 HA ARG A 29 7.997 -2.858 -6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.633 -3.189 -6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.618 -4.464 -6.977 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.576 -4.361 -9.079 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.785 -2.622 -9.019 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.918 -2.795 -8.214 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.462 -3.990 -7.016 1.00 0.00 H new ATOM 0 HE ARG A 29 13.677 -4.524 -9.594 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.282 -5.810 -7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.488 -7.479 -7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.945 -6.683 -10.290 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.000 -7.975 -9.543 1.00 0.00 H new ATOM 413 N GLN A 30 10.423 -0.627 -7.215 1.00 0.00 N ATOM 414 CA GLN A 30 10.930 0.642 -6.721 1.00 0.00 C ATOM 415 C GLN A 30 9.823 1.699 -6.739 1.00 0.00 C ATOM 416 O GLN A 30 9.543 2.327 -5.719 1.00 0.00 O ATOM 417 CB GLN A 30 12.141 1.102 -7.534 1.00 0.00 C ATOM 418 CG GLN A 30 12.787 2.338 -6.904 1.00 0.00 C ATOM 419 CD GLN A 30 14.270 2.429 -7.271 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.701 2.003 -8.329 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.023 3.008 -6.339 1.00 0.00 N ATOM 0 H GLN A 30 11.007 -1.073 -7.923 1.00 0.00 H new ATOM 0 HA GLN A 30 11.257 0.504 -5.690 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.872 0.295 -7.593 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.833 1.328 -8.555 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.269 3.236 -7.242 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.679 2.297 -5.820 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.597 3.343 -5.475 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.026 3.117 -6.489 1.00 0.00 H new ATOM 430 N GLU A 31 9.225 1.863 -7.910 1.00 0.00 N ATOM 431 CA GLU A 31 8.156 2.832 -8.075 1.00 0.00 C ATOM 432 C GLU A 31 7.088 2.633 -6.998 1.00 0.00 C ATOM 433 O GLU A 31 6.365 3.567 -6.654 1.00 0.00 O ATOM 434 CB GLU A 31 7.546 2.744 -9.475 1.00 0.00 C ATOM 435 CG GLU A 31 6.757 4.011 -9.811 1.00 0.00 C ATOM 436 CD GLU A 31 7.671 5.086 -10.401 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.621 5.477 -9.688 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.400 5.493 -11.551 1.00 0.00 O ATOM 0 H GLU A 31 9.461 1.341 -8.754 1.00 0.00 H new ATOM 0 HA GLU A 31 8.578 3.831 -7.961 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.336 2.598 -10.211 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.890 1.876 -9.535 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.965 3.773 -10.521 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.275 4.393 -8.911 1.00 0.00 H new ATOM 445 N VAL A 32 7.021 1.409 -6.495 1.00 0.00 N ATOM 446 CA VAL A 32 6.054 1.074 -5.464 1.00 0.00 C ATOM 447 C VAL A 32 6.696 1.261 -4.088 1.00 0.00 C ATOM 448 O VAL A 32 6.031 1.674 -3.139 1.00 0.00 O ATOM 449 CB VAL A 32 5.519 -0.342 -5.687 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.702 -0.816 -4.484 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.696 -0.421 -6.974 1.00 0.00 C ATOM 0 H VAL A 32 7.622 0.636 -6.783 1.00 0.00 H new ATOM 0 HA VAL A 32 5.195 1.743 -5.515 1.00 0.00 H new ATOM 0 HB VAL A 32 6.374 -1.009 -5.795 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.334 -1.825 -4.669 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.332 -0.817 -3.594 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.858 -0.144 -4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.328 -1.438 -7.109 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.852 0.265 -6.909 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.322 -0.146 -7.823 1.00 0.00 H new ATOM 461 N ILE A 33 7.982 0.947 -4.023 1.00 0.00 N ATOM 462 CA ILE A 33 8.721 1.075 -2.779 1.00 0.00 C ATOM 463 C ILE A 33 8.828 2.555 -2.404 1.00 0.00 C ATOM 464 O ILE A 33 8.736 2.909 -1.230 1.00 0.00 O ATOM 465 CB ILE A 33 10.074 0.368 -2.884 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.900 -1.152 -2.878 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.027 0.840 -1.784 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.222 -1.857 -3.188 1.00 0.00 C ATOM 0 H ILE A 33 8.530 0.604 -4.812 1.00 0.00 H new ATOM 0 HA ILE A 33 8.190 0.578 -1.968 1.00 0.00 H new ATOM 0 HB ILE A 33 10.526 0.637 -3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.531 -1.475 -1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.150 -1.439 -3.615 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.981 0.322 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.186 1.914 -1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.593 0.621 -0.808 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.070 -2.936 -3.177 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.576 -1.550 -4.172 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.963 -1.588 -2.436 1.00 0.00 H new ATOM 480 N ARG A 34 9.021 3.378 -3.424 1.00 0.00 N ATOM 481 CA ARG A 34 9.141 4.811 -3.216 1.00 0.00 C ATOM 482 C ARG A 34 7.953 5.332 -2.404 1.00 0.00 C ATOM 483 O ARG A 34 8.102 5.679 -1.234 1.00 0.00 O ATOM 484 CB ARG A 34 9.205 5.558 -4.550 1.00 0.00 C ATOM 485 CG ARG A 34 9.448 7.052 -4.331 1.00 0.00 C ATOM 486 CD ARG A 34 9.284 7.832 -5.637 1.00 0.00 C ATOM 487 NE ARG A 34 10.422 8.760 -5.818 1.00 0.00 N ATOM 488 CZ ARG A 34 11.683 8.368 -6.046 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.975 7.063 -6.122 1.00 0.00 N ATOM 490 NH2 ARG A 34 12.652 9.281 -6.198 1.00 0.00 N ATOM 0 H ARG A 34 9.097 3.080 -4.397 1.00 0.00 H new ATOM 0 HA ARG A 34 10.066 4.989 -2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.003 5.143 -5.165 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.273 5.414 -5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 34 8.749 7.432 -3.586 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.452 7.206 -3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.230 7.141 -6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.348 8.390 -5.622 1.00 0.00 H new ATOM 0 HE ARG A 34 10.235 9.761 -5.766 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.238 6.368 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.935 6.764 -6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.430 10.275 -6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.612 8.982 -6.372 1.00 0.00 H new ATOM 504 N ARG A 35 6.802 5.369 -3.058 1.00 0.00 N ATOM 505 CA ARG A 35 5.589 5.841 -2.412 1.00 0.00 C ATOM 506 C ARG A 35 5.440 5.201 -1.030 1.00 0.00 C ATOM 507 O ARG A 35 5.465 5.895 -0.014 1.00 0.00 O ATOM 508 CB ARG A 35 4.353 5.515 -3.253 1.00 0.00 C ATOM 509 CG ARG A 35 4.263 6.434 -4.473 1.00 0.00 C ATOM 510 CD ARG A 35 4.036 5.625 -5.752 1.00 0.00 C ATOM 511 NE ARG A 35 3.531 6.509 -6.826 1.00 0.00 N ATOM 512 CZ ARG A 35 4.309 7.308 -7.570 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.632 7.339 -7.360 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.763 8.076 -8.523 1.00 0.00 N ATOM 0 H ARG A 35 6.683 5.080 -4.029 1.00 0.00 H new ATOM 0 HA ARG A 35 5.669 6.923 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.394 4.475 -3.578 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.455 5.624 -2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.448 7.145 -4.338 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.181 7.015 -4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.968 5.154 -6.065 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.322 4.823 -5.563 1.00 0.00 H new ATOM 0 HE ARG A 35 2.528 6.510 -7.012 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.047 6.755 -6.634 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.224 7.947 -7.926 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.756 8.053 -8.682 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.355 8.684 -9.089 1.00 0.00 H new ATOM 528 N LEU A 36 5.289 3.885 -1.036 1.00 0.00 N ATOM 529 CA LEU A 36 5.136 3.143 0.204 1.00 0.00 C ATOM 530 C LEU A 36 6.067 3.734 1.264 1.00 0.00 C ATOM 531 O LEU A 36 5.607 4.285 2.263 1.00 0.00 O ATOM 532 CB LEU A 36 5.348 1.647 -0.036 1.00 0.00 C ATOM 533 CG LEU A 36 4.286 0.948 -0.888 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.654 -0.518 -1.127 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.897 1.097 -0.265 1.00 0.00 C ATOM 0 H LEU A 36 5.269 3.313 -1.880 1.00 0.00 H new ATOM 0 HA LEU A 36 4.118 3.239 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.318 1.510 -0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.396 1.147 0.931 1.00 0.00 H new ATOM 0 HG LEU A 36 4.254 1.435 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.883 -0.992 -1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.611 -0.573 -1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.730 -1.035 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.161 0.591 -0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.895 0.652 0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.644 2.154 -0.190 1.00 0.00 H new ATOM 547 N ARG A 37 7.361 3.598 1.011 1.00 0.00 N ATOM 548 CA ARG A 37 8.361 4.111 1.931 1.00 0.00 C ATOM 549 C ARG A 37 7.982 5.518 2.397 1.00 0.00 C ATOM 550 O ARG A 37 7.915 5.782 3.597 1.00 0.00 O ATOM 551 CB ARG A 37 9.743 4.153 1.276 1.00 0.00 C ATOM 552 CG ARG A 37 10.510 2.854 1.530 1.00 0.00 C ATOM 553 CD ARG A 37 12.020 3.079 1.420 1.00 0.00 C ATOM 554 NE ARG A 37 12.746 1.902 1.947 1.00 0.00 N ATOM 555 CZ ARG A 37 14.045 1.907 2.278 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.767 3.026 2.140 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.620 0.792 2.749 1.00 0.00 N ATOM 0 H ARG A 37 7.739 3.140 0.182 1.00 0.00 H new ATOM 0 HA ARG A 37 8.398 3.439 2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.636 4.312 0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.310 4.997 1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.267 2.472 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.198 2.097 0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.296 3.251 0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.305 3.972 1.977 1.00 0.00 H new ATOM 0 HE ARG A 37 12.226 1.033 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.329 3.875 1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.755 3.030 2.392 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.069 -0.060 2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.608 0.795 3.001 1.00 0.00 H new ATOM 571 N GLU A 38 7.744 6.385 1.424 1.00 0.00 N ATOM 572 CA GLU A 38 7.373 7.759 1.718 1.00 0.00 C ATOM 573 C GLU A 38 6.111 7.794 2.583 1.00 0.00 C ATOM 574 O GLU A 38 5.934 8.703 3.392 1.00 0.00 O ATOM 575 CB GLU A 38 7.179 8.563 0.432 1.00 0.00 C ATOM 576 CG GLU A 38 8.521 9.055 -0.115 1.00 0.00 C ATOM 577 CD GLU A 38 8.433 10.521 -0.544 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.751 10.775 -1.561 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.049 11.355 0.154 1.00 0.00 O ATOM 0 H GLU A 38 7.801 6.162 0.430 1.00 0.00 H new ATOM 0 HA GLU A 38 8.186 8.222 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.682 7.945 -0.316 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.527 9.415 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.292 8.941 0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.819 8.441 -0.965 1.00 0.00 H new ATOM 586 N ARG A 39 5.267 6.793 2.382 1.00 0.00 N ATOM 587 CA ARG A 39 4.027 6.698 3.133 1.00 0.00 C ATOM 588 C ARG A 39 4.251 5.925 4.434 1.00 0.00 C ATOM 589 O ARG A 39 3.328 5.758 5.228 1.00 0.00 O ATOM 590 CB ARG A 39 2.939 6.000 2.314 1.00 0.00 C ATOM 591 CG ARG A 39 2.832 6.607 0.914 1.00 0.00 C ATOM 592 CD ARG A 39 1.451 7.227 0.689 1.00 0.00 C ATOM 593 NE ARG A 39 1.593 8.587 0.124 1.00 0.00 N ATOM 594 CZ ARG A 39 1.950 9.664 0.838 1.00 0.00 C ATOM 595 NH1 ARG A 39 2.204 9.544 2.148 1.00 0.00 N ATOM 596 NH2 ARG A 39 2.054 10.859 0.241 1.00 0.00 N ATOM 0 H ARG A 39 5.417 6.041 1.710 1.00 0.00 H new ATOM 0 HA ARG A 39 3.700 7.712 3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.163 4.936 2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.981 6.087 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.602 7.368 0.784 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.015 5.837 0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.869 6.602 0.012 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.905 7.271 1.631 1.00 0.00 H new ATOM 0 HE ARG A 39 1.408 8.713 -0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.126 8.634 2.601 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.476 10.363 2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.862 10.949 -0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.326 11.679 0.784 1.00 0.00 H new ATOM 610 N GLY A 40 5.485 5.474 4.611 1.00 0.00 N ATOM 611 CA GLY A 40 5.843 4.722 5.802 1.00 0.00 C ATOM 612 C GLY A 40 5.293 3.296 5.736 1.00 0.00 C ATOM 613 O GLY A 40 5.297 2.579 6.735 1.00 0.00 O ATOM 0 H GLY A 40 6.249 5.615 3.950 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.928 4.693 5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.452 5.226 6.686 1.00 0.00 H new ATOM 617 N GLU A 41 4.834 2.927 4.549 1.00 0.00 N ATOM 618 CA GLU A 41 4.283 1.599 4.339 1.00 0.00 C ATOM 619 C GLU A 41 5.409 0.574 4.193 1.00 0.00 C ATOM 620 O GLU A 41 6.532 0.927 3.836 1.00 0.00 O ATOM 621 CB GLU A 41 3.358 1.576 3.121 1.00 0.00 C ATOM 622 CG GLU A 41 2.216 2.582 3.279 1.00 0.00 C ATOM 623 CD GLU A 41 1.040 1.961 4.036 1.00 0.00 C ATOM 624 OE1 GLU A 41 1.039 0.717 4.161 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.169 2.744 4.472 1.00 0.00 O ATOM 0 H GLU A 41 4.832 3.525 3.723 1.00 0.00 H new ATOM 0 HA GLU A 41 3.687 1.332 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.929 1.808 2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.949 0.574 2.990 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.573 3.462 3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.884 2.918 2.297 1.00 0.00 H new ATOM 632 N PRO A 42 5.060 -0.708 4.483 1.00 0.00 N ATOM 633 CA PRO A 42 6.029 -1.787 4.387 1.00 0.00 C ATOM 634 C PRO A 42 6.298 -2.154 2.927 1.00 0.00 C ATOM 635 O PRO A 42 5.392 -2.584 2.214 1.00 0.00 O ATOM 636 CB PRO A 42 5.424 -2.930 5.185 1.00 0.00 C ATOM 637 CG PRO A 42 3.942 -2.615 5.308 1.00 0.00 C ATOM 638 CD PRO A 42 3.740 -1.163 4.908 1.00 0.00 C ATOM 0 HA PRO A 42 7.005 -1.513 4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.580 -3.884 4.681 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.889 -3.009 6.168 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.357 -3.273 4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.600 -2.781 6.330 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.012 -1.072 4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.367 -0.570 5.743 1.00 0.00 H new ATOM 646 N ILE A 43 7.547 -1.971 2.524 1.00 0.00 N ATOM 647 CA ILE A 43 7.947 -2.278 1.161 1.00 0.00 C ATOM 648 C ILE A 43 7.544 -3.716 0.828 1.00 0.00 C ATOM 649 O ILE A 43 7.357 -4.057 -0.339 1.00 0.00 O ATOM 650 CB ILE A 43 9.437 -1.995 0.964 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.289 -2.886 1.870 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.745 -0.510 1.167 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.631 -3.214 1.211 1.00 0.00 C ATOM 0 H ILE A 43 8.296 -1.614 3.118 1.00 0.00 H new ATOM 0 HA ILE A 43 7.427 -1.630 0.456 1.00 0.00 H new ATOM 0 HB ILE A 43 9.698 -2.240 -0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.460 -2.384 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.752 -3.809 2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.811 -0.336 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.179 0.081 0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.464 -0.215 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.217 -3.848 1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.456 -3.737 0.271 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.176 -2.290 1.017 1.00 0.00 H new ATOM 665 N ARG A 44 7.423 -4.520 1.873 1.00 0.00 N ATOM 666 CA ARG A 44 7.046 -5.914 1.706 1.00 0.00 C ATOM 667 C ARG A 44 6.118 -6.352 2.840 1.00 0.00 C ATOM 668 O ARG A 44 6.421 -6.139 4.013 1.00 0.00 O ATOM 669 CB ARG A 44 8.279 -6.819 1.686 1.00 0.00 C ATOM 670 CG ARG A 44 7.877 -8.295 1.721 1.00 0.00 C ATOM 671 CD ARG A 44 7.018 -8.658 0.507 1.00 0.00 C ATOM 672 NE ARG A 44 7.499 -9.922 -0.093 1.00 0.00 N ATOM 673 CZ ARG A 44 8.670 -10.053 -0.731 1.00 0.00 C ATOM 674 NH1 ARG A 44 9.487 -8.997 -0.856 1.00 0.00 N ATOM 675 NH2 ARG A 44 9.025 -11.238 -1.245 1.00 0.00 N ATOM 0 H ARG A 44 7.579 -4.233 2.839 1.00 0.00 H new ATOM 0 HA ARG A 44 6.527 -6.006 0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.866 -6.620 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.915 -6.591 2.541 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.771 -8.919 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.325 -8.504 2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.975 -8.762 0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.059 -7.857 -0.231 1.00 0.00 H new ATOM 0 HE ARG A 44 6.902 -10.745 -0.016 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.217 -8.094 -0.465 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.378 -9.097 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.404 -12.041 -1.151 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.917 -11.337 -1.731 1.00 0.00 H new ATOM 689 N LEU A 45 5.005 -6.958 2.451 1.00 0.00 N ATOM 690 CA LEU A 45 4.031 -7.428 3.420 1.00 0.00 C ATOM 691 C LEU A 45 4.345 -8.879 3.790 1.00 0.00 C ATOM 692 O LEU A 45 5.411 -9.392 3.453 1.00 0.00 O ATOM 693 CB LEU A 45 2.609 -7.223 2.893 1.00 0.00 C ATOM 694 CG LEU A 45 1.768 -6.174 3.625 1.00 0.00 C ATOM 695 CD1 LEU A 45 0.290 -6.300 3.253 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.987 -6.254 5.137 1.00 0.00 C ATOM 0 H LEU A 45 4.757 -7.134 1.477 1.00 0.00 H new ATOM 0 HA LEU A 45 4.094 -6.843 4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.669 -6.943 1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.084 -8.177 2.939 1.00 0.00 H new ATOM 0 HG LEU A 45 2.098 -5.186 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.285 -5.543 3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.171 -6.156 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.071 -7.291 3.528 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.378 -5.498 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.700 -7.243 5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.039 -6.078 5.362 1.00 0.00 H new ATOM 708 N PHE A 46 3.399 -9.500 4.478 1.00 0.00 N ATOM 709 CA PHE A 46 3.561 -10.881 4.898 1.00 0.00 C ATOM 710 C PHE A 46 3.439 -11.834 3.707 1.00 0.00 C ATOM 711 O PHE A 46 2.353 -12.333 3.415 1.00 0.00 O ATOM 712 CB PHE A 46 2.439 -11.182 5.894 1.00 0.00 C ATOM 713 CG PHE A 46 2.860 -11.063 7.360 1.00 0.00 C ATOM 714 CD1 PHE A 46 2.819 -9.855 7.983 1.00 0.00 C ATOM 715 CD2 PHE A 46 3.276 -12.166 8.039 1.00 0.00 C ATOM 716 CE1 PHE A 46 3.210 -9.745 9.344 1.00 0.00 C ATOM 717 CE2 PHE A 46 3.666 -12.056 9.400 1.00 0.00 C ATOM 718 CZ PHE A 46 3.626 -10.848 10.024 1.00 0.00 C ATOM 0 H PHE A 46 2.516 -9.071 4.756 1.00 0.00 H new ATOM 0 HA PHE A 46 4.547 -11.021 5.342 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.610 -10.500 5.708 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.068 -12.191 5.714 1.00 0.00 H new ATOM 0 HD1 PHE A 46 2.489 -8.980 7.443 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.310 -13.125 7.543 1.00 0.00 H new ATOM 0 HE1 PHE A 46 3.177 -8.786 9.839 1.00 0.00 H new ATOM 0 HE2 PHE A 46 3.994 -12.932 9.940 1.00 0.00 H new ATOM 0 HZ PHE A 46 3.924 -10.764 11.059 1.00 0.00 H new ATOM 728 N GLY A 47 4.568 -12.058 3.050 1.00 0.00 N ATOM 729 CA GLY A 47 4.600 -12.942 1.898 1.00 0.00 C ATOM 730 C GLY A 47 3.832 -12.337 0.721 1.00 0.00 C ATOM 731 O GLY A 47 2.906 -12.955 0.196 1.00 0.00 O ATOM 0 H GLY A 47 5.467 -11.642 3.294 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.634 -13.127 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.166 -13.906 2.163 1.00 0.00 H new ATOM 735 N GLU A 48 4.243 -11.136 0.341 1.00 0.00 N ATOM 736 CA GLU A 48 3.605 -10.441 -0.764 1.00 0.00 C ATOM 737 C GLU A 48 4.540 -10.396 -1.974 1.00 0.00 C ATOM 738 O GLU A 48 5.718 -10.068 -1.841 1.00 0.00 O ATOM 739 CB GLU A 48 3.175 -9.033 -0.350 1.00 0.00 C ATOM 740 CG GLU A 48 1.654 -8.943 -0.206 1.00 0.00 C ATOM 741 CD GLU A 48 1.157 -7.527 -0.503 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.019 -6.624 -0.562 1.00 0.00 O ATOM 743 OE2 GLU A 48 -0.074 -7.380 -0.664 1.00 0.00 O ATOM 0 H GLU A 48 5.010 -10.626 0.779 1.00 0.00 H new ATOM 0 HA GLU A 48 2.707 -10.992 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.649 -8.767 0.595 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.517 -8.312 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.178 -9.649 -0.887 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.363 -9.230 0.805 1.00 0.00 H new ATOM 750 N THR A 49 3.980 -10.731 -3.127 1.00 0.00 N ATOM 751 CA THR A 49 4.749 -10.733 -4.360 1.00 0.00 C ATOM 752 C THR A 49 4.763 -9.335 -4.981 1.00 0.00 C ATOM 753 O THR A 49 3.895 -8.513 -4.690 1.00 0.00 O ATOM 754 CB THR A 49 4.161 -11.802 -5.282 1.00 0.00 C ATOM 755 OG1 THR A 49 5.066 -11.847 -6.382 1.00 0.00 O ATOM 756 CG2 THR A 49 2.834 -11.370 -5.909 1.00 0.00 C ATOM 0 H THR A 49 3.003 -11.003 -3.233 1.00 0.00 H new ATOM 0 HA THR A 49 5.794 -10.983 -4.175 1.00 0.00 H new ATOM 0 HB THR A 49 4.013 -12.724 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.761 -12.517 -7.029 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.460 -12.165 -6.554 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.107 -11.170 -5.121 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.987 -10.466 -6.499 1.00 0.00 H new ATOM 764 N ASP A 50 5.758 -9.108 -5.827 1.00 0.00 N ATOM 765 CA ASP A 50 5.897 -7.824 -6.492 1.00 0.00 C ATOM 766 C ASP A 50 4.513 -7.315 -6.902 1.00 0.00 C ATOM 767 O ASP A 50 4.205 -6.136 -6.731 1.00 0.00 O ATOM 768 CB ASP A 50 6.749 -7.948 -7.756 1.00 0.00 C ATOM 769 CG ASP A 50 8.158 -7.361 -7.647 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.246 -6.144 -7.374 1.00 0.00 O ATOM 771 OD2 ASP A 50 9.114 -8.142 -7.838 1.00 0.00 O ATOM 0 H ASP A 50 6.475 -9.792 -6.067 1.00 0.00 H new ATOM 0 HA ASP A 50 6.379 -7.135 -5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.831 -9.003 -8.019 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.229 -7.454 -8.577 1.00 0.00 H new ATOM 776 N TYR A 51 3.716 -8.228 -7.436 1.00 0.00 N ATOM 777 CA TYR A 51 2.373 -7.887 -7.872 1.00 0.00 C ATOM 778 C TYR A 51 1.524 -7.395 -6.699 1.00 0.00 C ATOM 779 O TYR A 51 1.098 -6.241 -6.676 1.00 0.00 O ATOM 780 CB TYR A 51 1.766 -9.180 -8.419 1.00 0.00 C ATOM 781 CG TYR A 51 0.816 -8.971 -9.601 1.00 0.00 C ATOM 782 CD1 TYR A 51 0.108 -7.792 -9.716 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.668 -9.962 -10.550 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.786 -7.596 -10.828 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.226 -9.765 -11.662 1.00 0.00 C ATOM 786 CZ TYR A 51 -0.909 -8.591 -11.746 1.00 0.00 C ATOM 787 OH TYR A 51 -1.753 -8.406 -12.796 1.00 0.00 O ATOM 0 H TYR A 51 3.975 -9.205 -7.577 1.00 0.00 H new ATOM 0 HA TYR A 51 2.402 -7.091 -8.616 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.572 -9.846 -8.727 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.226 -9.684 -7.617 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.224 -7.017 -8.973 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.222 -10.885 -10.459 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.346 -6.678 -10.930 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -0.351 -10.532 -12.412 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.738 -9.199 -13.371 1.00 0.00 H new ATOM 797 N ASP A 52 1.303 -8.295 -5.752 1.00 0.00 N ATOM 798 CA ASP A 52 0.512 -7.967 -4.578 1.00 0.00 C ATOM 799 C ASP A 52 1.052 -6.682 -3.947 1.00 0.00 C ATOM 800 O ASP A 52 0.281 -5.801 -3.569 1.00 0.00 O ATOM 801 CB ASP A 52 0.595 -9.079 -3.530 1.00 0.00 C ATOM 802 CG ASP A 52 -0.737 -9.753 -3.195 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.774 -9.207 -3.628 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.688 -10.800 -2.514 1.00 0.00 O ATOM 0 H ASP A 52 1.658 -9.251 -5.774 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.524 -7.844 -4.893 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.291 -9.840 -3.884 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.015 -8.664 -2.614 1.00 0.00 H new ATOM 809 N ALA A 53 2.372 -6.616 -3.854 1.00 0.00 N ATOM 810 CA ALA A 53 3.023 -5.453 -3.276 1.00 0.00 C ATOM 811 C ALA A 53 2.645 -4.208 -4.082 1.00 0.00 C ATOM 812 O ALA A 53 2.281 -3.181 -3.510 1.00 0.00 O ATOM 813 CB ALA A 53 4.535 -5.683 -3.234 1.00 0.00 C ATOM 0 H ALA A 53 3.008 -7.349 -4.169 1.00 0.00 H new ATOM 0 HA ALA A 53 2.688 -5.296 -2.251 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.024 -4.811 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.753 -6.561 -2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.907 -5.842 -4.246 1.00 0.00 H new ATOM 819 N PHE A 54 2.744 -4.341 -5.396 1.00 0.00 N ATOM 820 CA PHE A 54 2.416 -3.240 -6.286 1.00 0.00 C ATOM 821 C PHE A 54 0.967 -2.791 -6.093 1.00 0.00 C ATOM 822 O PHE A 54 0.682 -1.595 -6.062 1.00 0.00 O ATOM 823 CB PHE A 54 2.592 -3.754 -7.717 1.00 0.00 C ATOM 824 CG PHE A 54 1.731 -3.025 -8.750 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.964 -1.713 -9.025 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.734 -3.688 -9.394 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.165 -1.036 -9.984 1.00 0.00 C ATOM 828 CE2 PHE A 54 -0.065 -3.011 -10.353 1.00 0.00 C ATOM 829 CZ PHE A 54 0.167 -1.699 -10.628 1.00 0.00 C ATOM 0 H PHE A 54 3.047 -5.194 -5.866 1.00 0.00 H new ATOM 0 HA PHE A 54 3.063 -2.388 -6.077 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.640 -3.658 -8.000 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.351 -4.817 -7.743 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.757 -1.187 -8.514 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.550 -4.730 -9.176 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.350 0.005 -10.202 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.857 -3.538 -10.864 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.441 -1.184 -11.357 1.00 0.00 H new ATOM 839 N GLN A 55 0.088 -3.775 -5.968 1.00 0.00 N ATOM 840 CA GLN A 55 -1.326 -3.496 -5.778 1.00 0.00 C ATOM 841 C GLN A 55 -1.533 -2.630 -4.533 1.00 0.00 C ATOM 842 O GLN A 55 -2.123 -1.554 -4.613 1.00 0.00 O ATOM 843 CB GLN A 55 -2.133 -4.792 -5.685 1.00 0.00 C ATOM 844 CG GLN A 55 -1.926 -5.657 -6.930 1.00 0.00 C ATOM 845 CD GLN A 55 -2.259 -7.122 -6.642 1.00 0.00 C ATOM 846 OE1 GLN A 55 -2.592 -7.503 -5.531 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.152 -7.920 -7.700 1.00 0.00 N ATOM 0 H GLN A 55 0.327 -4.766 -5.995 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.687 -2.944 -6.645 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.833 -5.349 -4.797 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.192 -4.558 -5.572 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.555 -5.290 -7.741 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.893 -5.575 -7.266 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.868 -7.536 -8.602 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.354 -8.916 -7.610 1.00 0.00 H new ATOM 856 N ARG A 56 -1.038 -3.133 -3.412 1.00 0.00 N ATOM 857 CA ARG A 56 -1.162 -2.420 -2.153 1.00 0.00 C ATOM 858 C ARG A 56 -0.972 -0.917 -2.373 1.00 0.00 C ATOM 859 O ARG A 56 -1.881 -0.129 -2.117 1.00 0.00 O ATOM 860 CB ARG A 56 -0.130 -2.913 -1.136 1.00 0.00 C ATOM 861 CG ARG A 56 -0.658 -2.772 0.293 1.00 0.00 C ATOM 862 CD ARG A 56 -0.180 -3.931 1.171 1.00 0.00 C ATOM 863 NE ARG A 56 -0.858 -5.184 0.769 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.157 -5.435 0.978 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.927 -4.522 1.585 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.686 -6.600 0.579 1.00 0.00 N ATOM 0 H ARG A 56 -0.550 -4.026 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.161 -2.611 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.113 -3.956 -1.336 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.793 -2.344 -1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.321 -1.826 0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.748 -2.745 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.900 -4.046 1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.389 -3.715 2.219 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.301 -5.901 0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.524 -3.635 1.888 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.916 -4.714 1.744 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.099 -7.295 0.117 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.675 -6.792 0.738 1.00 0.00 H new ATOM 880 N LEU A 57 0.214 -0.566 -2.846 1.00 0.00 N ATOM 881 CA LEU A 57 0.535 0.828 -3.104 1.00 0.00 C ATOM 882 C LEU A 57 -0.464 1.398 -4.113 1.00 0.00 C ATOM 883 O LEU A 57 -1.074 2.437 -3.869 1.00 0.00 O ATOM 884 CB LEU A 57 1.995 0.971 -3.535 1.00 0.00 C ATOM 885 CG LEU A 57 2.432 2.371 -3.971 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.120 2.608 -5.450 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.808 3.443 -3.075 1.00 0.00 C ATOM 0 H LEU A 57 0.965 -1.223 -3.058 1.00 0.00 H new ATOM 0 HA LEU A 57 0.438 1.417 -2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.630 0.655 -2.707 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.179 0.282 -4.359 1.00 0.00 H new ATOM 0 HG LEU A 57 3.513 2.443 -3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.441 3.610 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.649 1.873 -6.056 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.047 2.510 -5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.134 4.429 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.721 3.381 -3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.123 3.284 -2.044 1.00 0.00 H new ATOM 899 N ARG A 58 -0.599 0.692 -5.227 1.00 0.00 N ATOM 900 CA ARG A 58 -1.512 1.115 -6.274 1.00 0.00 C ATOM 901 C ARG A 58 -2.858 1.523 -5.672 1.00 0.00 C ATOM 902 O ARG A 58 -3.591 2.316 -6.261 1.00 0.00 O ATOM 903 CB ARG A 58 -1.736 -0.003 -7.294 1.00 0.00 C ATOM 904 CG ARG A 58 -1.304 0.437 -8.694 1.00 0.00 C ATOM 905 CD ARG A 58 -2.200 1.562 -9.216 1.00 0.00 C ATOM 906 NE ARG A 58 -1.434 2.432 -10.136 1.00 0.00 N ATOM 907 CZ ARG A 58 -1.854 3.633 -10.558 1.00 0.00 C ATOM 908 NH1 ARG A 58 -3.035 4.112 -10.146 1.00 0.00 N ATOM 909 NH2 ARG A 58 -1.093 4.354 -11.393 1.00 0.00 N ATOM 0 H ARG A 58 -0.091 -0.170 -5.426 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.063 1.969 -6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.174 -0.888 -6.998 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.789 -0.283 -7.306 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.268 0.774 -8.670 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.347 -0.413 -9.375 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.062 1.141 -9.733 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.584 2.149 -8.382 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.530 2.097 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.615 3.563 -9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.355 5.026 -10.467 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.194 3.989 -11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.413 5.268 -11.714 1.00 0.00 H new ATOM 923 N LYS A 59 -3.142 0.964 -4.505 1.00 0.00 N ATOM 924 CA LYS A 59 -4.387 1.260 -3.816 1.00 0.00 C ATOM 925 C LYS A 59 -4.166 2.426 -2.852 1.00 0.00 C ATOM 926 O LYS A 59 -5.052 3.259 -2.666 1.00 0.00 O ATOM 927 CB LYS A 59 -4.940 0.002 -3.144 1.00 0.00 C ATOM 928 CG LYS A 59 -6.442 -0.142 -3.398 1.00 0.00 C ATOM 929 CD LYS A 59 -7.046 -1.232 -2.511 1.00 0.00 C ATOM 930 CE LYS A 59 -8.468 -1.576 -2.958 1.00 0.00 C ATOM 931 NZ LYS A 59 -8.904 -2.857 -2.359 1.00 0.00 N ATOM 0 H LYS A 59 -2.531 0.307 -4.019 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.151 1.575 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.418 -0.876 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.752 0.046 -2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.940 0.808 -3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.616 -0.384 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.422 -2.125 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.058 -0.897 -1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.151 -0.779 -2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.507 -1.644 -4.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -9.871 -3.076 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.262 -3.618 -2.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -8.886 -2.779 -1.322 1.00 0.00 H new ATOM 945 N ILE A 60 -2.979 2.449 -2.263 1.00 0.00 N ATOM 946 CA ILE A 60 -2.631 3.500 -1.322 1.00 0.00 C ATOM 947 C ILE A 60 -2.670 4.852 -2.037 1.00 0.00 C ATOM 948 O ILE A 60 -3.223 5.819 -1.514 1.00 0.00 O ATOM 949 CB ILE A 60 -1.289 3.196 -0.653 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.406 2.001 0.294 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.736 4.436 0.054 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.108 1.792 1.077 1.00 0.00 C ATOM 0 H ILE A 60 -2.246 1.757 -2.419 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.361 3.546 -0.514 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.575 2.922 -1.429 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.231 2.162 0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.639 1.102 -0.276 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.218 4.193 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.591 5.235 -0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.441 4.764 0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.219 0.936 1.743 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.711 1.607 0.382 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.110 2.683 1.665 1.00 0.00 H new ATOM 964 N GLU A 61 -2.076 4.877 -3.220 1.00 0.00 N ATOM 965 CA GLU A 61 -2.036 6.095 -4.012 1.00 0.00 C ATOM 966 C GLU A 61 -3.443 6.675 -4.165 1.00 0.00 C ATOM 967 O GLU A 61 -3.628 7.890 -4.099 1.00 0.00 O ATOM 968 CB GLU A 61 -1.397 5.840 -5.379 1.00 0.00 C ATOM 969 CG GLU A 61 0.080 5.466 -5.232 1.00 0.00 C ATOM 970 CD GLU A 61 0.905 6.665 -4.760 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.929 6.887 -3.530 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.492 7.332 -5.639 1.00 0.00 O ATOM 0 H GLU A 61 -1.618 4.073 -3.650 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.418 6.825 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.930 5.038 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.490 6.731 -6.000 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.182 4.647 -4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.465 5.108 -6.187 1.00 0.00 H new ATOM 979 N ILE A 62 -4.399 5.780 -4.365 1.00 0.00 N ATOM 980 CA ILE A 62 -5.784 6.188 -4.528 1.00 0.00 C ATOM 981 C ILE A 62 -6.248 6.918 -3.265 1.00 0.00 C ATOM 982 O ILE A 62 -6.646 8.080 -3.326 1.00 0.00 O ATOM 983 CB ILE A 62 -6.656 4.988 -4.900 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.123 4.290 -6.153 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.122 5.401 -5.053 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.647 2.856 -6.247 1.00 0.00 C ATOM 0 H ILE A 62 -4.242 4.774 -4.418 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.879 6.890 -5.356 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.609 4.266 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.422 4.849 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.033 4.282 -6.133 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.720 4.529 -5.318 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.483 5.817 -4.112 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.208 6.152 -5.838 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.253 2.383 -7.146 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.326 2.293 -5.371 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.736 2.869 -6.291 1.00 0.00 H new ATOM 998 N LEU A 63 -6.181 6.205 -2.150 1.00 0.00 N ATOM 999 CA LEU A 63 -6.589 6.770 -0.875 1.00 0.00 C ATOM 1000 C LEU A 63 -6.098 8.216 -0.783 1.00 0.00 C ATOM 1001 O LEU A 63 -6.901 9.148 -0.765 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.115 5.885 0.279 1.00 0.00 C ATOM 1003 CG LEU A 63 -6.889 4.581 0.487 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.101 3.610 1.369 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.287 4.857 1.044 1.00 0.00 C ATOM 0 H LEU A 63 -5.850 5.241 -2.103 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.676 6.797 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.066 5.639 0.115 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.166 6.465 1.200 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.018 4.101 -0.483 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.673 2.692 1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.148 3.378 0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.920 4.067 2.342 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.816 3.914 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.202 5.370 2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.840 5.484 0.345 1.00 0.00 H new