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 Set 1.1: A 51 TYR OH : rot 180:sc= -0.246 USER MOD Set 1.2: A 55 GLN : amide:sc= -2.41 K(o=-2.7,f=-0.64) USER MOD Single : A 26 THR OG1 : rot -40:sc= 0.376 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0376 X(o=-0.038,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.109! USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.943 -0.030 -13.968 1.00 0.00 N ATOM 346 CA THR A 26 2.831 1.028 -14.420 1.00 0.00 C ATOM 347 C THR A 26 3.642 1.581 -13.247 1.00 0.00 C ATOM 348 O THR A 26 3.793 2.794 -13.109 1.00 0.00 O ATOM 349 CB THR A 26 1.983 2.087 -15.126 1.00 0.00 C ATOM 350 OG1 THR A 26 1.024 2.475 -14.146 1.00 0.00 O ATOM 351 CG2 THR A 26 1.140 1.502 -16.261 1.00 0.00 C ATOM 0 HA THR A 26 3.565 0.651 -15.132 1.00 0.00 H new ATOM 0 HB THR A 26 2.634 2.867 -15.522 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.721 1.684 -13.654 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.558 2.296 -16.728 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.795 1.047 -17.004 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.466 0.745 -15.860 1.00 0.00 H new ATOM 359 N LEU A 27 4.142 0.665 -12.430 1.00 0.00 N ATOM 360 CA LEU A 27 4.933 1.046 -11.273 1.00 0.00 C ATOM 361 C LEU A 27 5.918 -0.077 -10.942 1.00 0.00 C ATOM 362 O LEU A 27 5.514 -1.153 -10.505 1.00 0.00 O ATOM 363 CB LEU A 27 4.024 1.430 -10.104 1.00 0.00 C ATOM 364 CG LEU A 27 3.075 2.605 -10.351 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.052 2.730 -9.220 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.854 3.904 -10.565 1.00 0.00 C ATOM 0 H LEU A 27 4.014 -0.340 -12.547 1.00 0.00 H new ATOM 0 HA LEU A 27 5.524 1.935 -11.492 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.429 0.559 -9.831 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.651 1.669 -9.245 1.00 0.00 H new ATOM 0 HG LEU A 27 2.520 2.408 -11.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.390 3.572 -9.420 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.465 1.814 -9.158 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.572 2.893 -8.276 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.156 4.723 -10.738 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.453 4.119 -9.680 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.509 3.797 -11.429 1.00 0.00 H new ATOM 378 N SER A 28 7.192 0.213 -11.164 1.00 0.00 N ATOM 379 CA SER A 28 8.238 -0.759 -10.895 1.00 0.00 C ATOM 380 C SER A 28 8.439 -0.908 -9.385 1.00 0.00 C ATOM 381 O SER A 28 8.004 -0.056 -8.611 1.00 0.00 O ATOM 382 CB SER A 28 9.552 -0.355 -11.567 1.00 0.00 C ATOM 383 OG SER A 28 9.636 -0.837 -12.906 1.00 0.00 O ATOM 0 H SER A 28 7.523 1.107 -11.527 1.00 0.00 H new ATOM 0 HA SER A 28 7.928 -1.718 -11.311 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.641 0.731 -11.566 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.390 -0.744 -10.988 1.00 0.00 H new ATOM 0 HG SER A 28 10.488 -0.557 -13.302 1.00 0.00 H new ATOM 389 N ARG A 29 9.098 -1.995 -9.012 1.00 0.00 N ATOM 390 CA ARG A 29 9.361 -2.266 -7.609 1.00 0.00 C ATOM 391 C ARG A 29 9.711 -0.970 -6.875 1.00 0.00 C ATOM 392 O ARG A 29 9.047 -0.601 -5.907 1.00 0.00 O ATOM 393 CB ARG A 29 10.510 -3.263 -7.447 1.00 0.00 C ATOM 394 CG ARG A 29 10.227 -4.555 -8.214 1.00 0.00 C ATOM 395 CD ARG A 29 10.901 -5.752 -7.540 1.00 0.00 C ATOM 396 NE ARG A 29 10.988 -6.885 -8.489 1.00 0.00 N ATOM 397 CZ ARG A 29 11.823 -6.925 -9.536 1.00 0.00 C ATOM 398 NH1 ARG A 29 12.648 -5.897 -9.775 1.00 0.00 N ATOM 399 NH2 ARG A 29 11.834 -7.994 -10.343 1.00 0.00 N ATOM 0 H ARG A 29 9.458 -2.699 -9.657 1.00 0.00 H new ATOM 0 HA ARG A 29 8.457 -2.698 -7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.437 -2.817 -7.808 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.655 -3.488 -6.390 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.151 -4.722 -8.268 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.587 -4.460 -9.239 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.899 -5.474 -7.200 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.335 -6.049 -6.657 1.00 0.00 H new ATOM 0 HE ARG A 29 10.374 -7.685 -8.336 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.641 -5.083 -9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.284 -5.928 -10.572 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.207 -8.777 -10.160 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.470 -8.025 -11.140 1.00 0.00 H new ATOM 413 N GLN A 30 10.754 -0.314 -7.363 1.00 0.00 N ATOM 414 CA GLN A 30 11.201 0.933 -6.765 1.00 0.00 C ATOM 415 C GLN A 30 10.063 1.955 -6.758 1.00 0.00 C ATOM 416 O GLN A 30 9.913 2.716 -5.802 1.00 0.00 O ATOM 417 CB GLN A 30 12.427 1.483 -7.496 1.00 0.00 C ATOM 418 CG GLN A 30 12.196 1.514 -9.009 1.00 0.00 C ATOM 419 CD GLN A 30 13.367 0.873 -9.756 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.416 1.467 -9.945 1.00 0.00 O ATOM 421 NE2 GLN A 30 13.131 -0.369 -10.169 1.00 0.00 N ATOM 0 H GLN A 30 11.302 -0.623 -8.166 1.00 0.00 H new ATOM 0 HA GLN A 30 11.493 0.735 -5.734 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.648 2.488 -7.138 1.00 0.00 H new ATOM 0 HB3 GLN A 30 13.297 0.866 -7.270 1.00 0.00 H new ATOM 0 HG2 GLN A 30 11.273 0.986 -9.250 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.069 2.545 -9.340 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.230 -0.808 -9.977 1.00 0.00 H new ATOM 0 HE22 GLN A 30 13.851 -0.883 -10.677 1.00 0.00 H new ATOM 430 N GLU A 31 9.289 1.940 -7.833 1.00 0.00 N ATOM 431 CA GLU A 31 8.169 2.857 -7.962 1.00 0.00 C ATOM 432 C GLU A 31 7.107 2.549 -6.906 1.00 0.00 C ATOM 433 O GLU A 31 6.386 3.443 -6.465 1.00 0.00 O ATOM 434 CB GLU A 31 7.575 2.801 -9.371 1.00 0.00 C ATOM 435 CG GLU A 31 7.042 4.171 -9.796 1.00 0.00 C ATOM 436 CD GLU A 31 8.179 5.187 -9.919 1.00 0.00 C ATOM 437 OE1 GLU A 31 9.020 4.990 -10.823 1.00 0.00 O ATOM 438 OE2 GLU A 31 8.181 6.138 -9.107 1.00 0.00 O ATOM 0 H GLU A 31 9.415 1.307 -8.623 1.00 0.00 H new ATOM 0 HA GLU A 31 8.533 3.871 -7.797 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.335 2.468 -10.077 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.769 2.068 -9.401 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.523 4.083 -10.750 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.312 4.523 -9.067 1.00 0.00 H new ATOM 445 N VAL A 32 7.043 1.280 -6.530 1.00 0.00 N ATOM 446 CA VAL A 32 6.080 0.842 -5.533 1.00 0.00 C ATOM 447 C VAL A 32 6.707 0.954 -4.142 1.00 0.00 C ATOM 448 O VAL A 32 5.998 1.112 -3.149 1.00 0.00 O ATOM 449 CB VAL A 32 5.595 -0.572 -5.859 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.864 -1.189 -4.665 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.709 -0.574 -7.106 1.00 0.00 C ATOM 0 H VAL A 32 7.642 0.541 -6.898 1.00 0.00 H new ATOM 0 HA VAL A 32 5.199 1.483 -5.545 1.00 0.00 H new ATOM 0 HB VAL A 32 6.470 -1.187 -6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.529 -2.194 -4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.540 -1.239 -3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.001 -0.574 -4.409 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.378 -1.591 -7.315 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.841 0.063 -6.936 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.276 -0.195 -7.956 1.00 0.00 H new ATOM 461 N ILE A 33 8.028 0.866 -4.114 1.00 0.00 N ATOM 462 CA ILE A 33 8.758 0.955 -2.861 1.00 0.00 C ATOM 463 C ILE A 33 8.831 2.419 -2.421 1.00 0.00 C ATOM 464 O ILE A 33 8.619 2.730 -1.250 1.00 0.00 O ATOM 465 CB ILE A 33 10.127 0.283 -2.989 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.989 -1.241 -3.015 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.075 0.754 -1.884 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.826 -1.848 -4.142 1.00 0.00 C ATOM 0 H ILE A 33 8.612 0.734 -4.939 1.00 0.00 H new ATOM 0 HA ILE A 33 8.233 0.411 -2.076 1.00 0.00 H new ATOM 0 HB ILE A 33 10.567 0.583 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.307 -1.655 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.942 -1.513 -3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.040 0.261 -1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.208 1.834 -1.954 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.653 0.503 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.710 -2.932 -4.138 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.490 -1.450 -5.100 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.876 -1.595 -3.993 1.00 0.00 H new ATOM 480 N ARG A 34 9.132 3.278 -3.383 1.00 0.00 N ATOM 481 CA ARG A 34 9.235 4.702 -3.110 1.00 0.00 C ATOM 482 C ARG A 34 8.027 5.176 -2.300 1.00 0.00 C ATOM 483 O ARG A 34 8.156 5.513 -1.124 1.00 0.00 O ATOM 484 CB ARG A 34 9.319 5.507 -4.407 1.00 0.00 C ATOM 485 CG ARG A 34 10.773 5.694 -4.844 1.00 0.00 C ATOM 486 CD ARG A 34 10.862 5.999 -6.341 1.00 0.00 C ATOM 487 NE ARG A 34 12.148 6.664 -6.647 1.00 0.00 N ATOM 488 CZ ARG A 34 12.456 7.190 -7.840 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.573 7.132 -8.847 1.00 0.00 N ATOM 490 NH2 ARG A 34 13.647 7.775 -8.027 1.00 0.00 N ATOM 0 H ARG A 34 9.308 3.016 -4.353 1.00 0.00 H new ATOM 0 HA ARG A 34 10.147 4.864 -2.536 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.762 4.996 -5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.850 6.481 -4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.225 6.507 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.343 4.793 -4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.775 5.076 -6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.032 6.639 -6.640 1.00 0.00 H new ATOM 0 HE ARG A 34 12.843 6.726 -5.903 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.666 6.687 -8.705 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.808 7.533 -9.755 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.319 7.820 -7.261 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.881 8.175 -8.935 1.00 0.00 H new ATOM 504 N ARG A 35 6.879 5.187 -2.962 1.00 0.00 N ATOM 505 CA ARG A 35 5.648 5.614 -2.319 1.00 0.00 C ATOM 506 C ARG A 35 5.521 4.972 -0.936 1.00 0.00 C ATOM 507 O ARG A 35 5.594 5.660 0.081 1.00 0.00 O ATOM 508 CB ARG A 35 4.427 5.239 -3.161 1.00 0.00 C ATOM 509 CG ARG A 35 4.284 6.173 -4.365 1.00 0.00 C ATOM 510 CD ARG A 35 3.891 5.392 -5.620 1.00 0.00 C ATOM 511 NE ARG A 35 3.607 6.329 -6.731 1.00 0.00 N ATOM 512 CZ ARG A 35 4.551 6.955 -7.446 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.846 6.748 -7.171 1.00 0.00 N ATOM 514 NH2 ARG A 35 4.201 7.788 -8.435 1.00 0.00 N ATOM 0 H ARG A 35 6.776 4.907 -3.937 1.00 0.00 H new ATOM 0 HA ARG A 35 5.686 6.699 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.520 4.209 -3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.528 5.291 -2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.531 6.932 -4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.224 6.697 -4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.695 4.713 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.013 4.779 -5.417 1.00 0.00 H new ATOM 0 HE ARG A 35 2.631 6.509 -6.967 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.112 6.114 -6.418 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.565 7.224 -7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.215 7.946 -8.644 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.920 8.264 -8.979 1.00 0.00 H new ATOM 528 N LEU A 36 5.334 3.660 -0.942 1.00 0.00 N ATOM 529 CA LEU A 36 5.196 2.917 0.299 1.00 0.00 C ATOM 530 C LEU A 36 6.163 3.487 1.339 1.00 0.00 C ATOM 531 O LEU A 36 5.769 3.765 2.471 1.00 0.00 O ATOM 532 CB LEU A 36 5.376 1.418 0.049 1.00 0.00 C ATOM 533 CG LEU A 36 4.266 0.734 -0.752 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.530 -0.767 -0.882 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.892 1.024 -0.143 1.00 0.00 C ATOM 0 H LEU A 36 5.275 3.092 -1.787 1.00 0.00 H new ATOM 0 HA LEU A 36 4.190 3.031 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.320 1.268 -0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.463 0.917 1.013 1.00 0.00 H new ATOM 0 HG LEU A 36 4.266 1.150 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.727 -1.229 -1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.479 -0.927 -1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.573 -1.216 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.121 0.526 -0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.863 0.653 0.882 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.713 2.099 -0.145 1.00 0.00 H new ATOM 547 N ARG A 37 7.409 3.645 0.918 1.00 0.00 N ATOM 548 CA ARG A 37 8.435 4.177 1.799 1.00 0.00 C ATOM 549 C ARG A 37 8.043 5.573 2.288 1.00 0.00 C ATOM 550 O ARG A 37 8.002 5.824 3.491 1.00 0.00 O ATOM 551 CB ARG A 37 9.787 4.254 1.087 1.00 0.00 C ATOM 552 CG ARG A 37 10.703 3.108 1.524 1.00 0.00 C ATOM 553 CD ARG A 37 12.151 3.583 1.654 1.00 0.00 C ATOM 554 NE ARG A 37 12.496 3.771 3.080 1.00 0.00 N ATOM 555 CZ ARG A 37 13.750 3.829 3.549 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.786 3.713 2.707 1.00 0.00 N ATOM 557 NH2 ARG A 37 13.969 4.002 4.860 1.00 0.00 N ATOM 0 H ARG A 37 7.732 3.414 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 37 8.524 3.502 2.650 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.637 4.213 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.264 5.209 1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.361 2.708 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.647 2.296 0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.823 2.854 1.202 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.285 4.519 1.112 1.00 0.00 H new ATOM 0 HE ARG A 37 11.731 3.862 3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.620 3.581 1.709 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.741 3.757 3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.181 4.090 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.924 4.046 5.216 1.00 0.00 H new ATOM 571 N GLU A 38 7.766 6.444 1.329 1.00 0.00 N ATOM 572 CA GLU A 38 7.379 7.808 1.647 1.00 0.00 C ATOM 573 C GLU A 38 6.104 7.815 2.492 1.00 0.00 C ATOM 574 O GLU A 38 5.760 8.831 3.095 1.00 0.00 O ATOM 575 CB GLU A 38 7.197 8.637 0.374 1.00 0.00 C ATOM 576 CG GLU A 38 8.523 9.260 -0.069 1.00 0.00 C ATOM 577 CD GLU A 38 8.304 10.272 -1.196 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.364 10.044 -1.988 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.081 11.250 -1.239 1.00 0.00 O ATOM 0 H GLU A 38 7.802 6.232 0.332 1.00 0.00 H new ATOM 0 HA GLU A 38 8.179 8.266 2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.804 8.005 -0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.462 9.423 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.999 9.752 0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.202 8.477 -0.406 1.00 0.00 H new ATOM 586 N ARG A 39 5.438 6.670 2.510 1.00 0.00 N ATOM 587 CA ARG A 39 4.208 6.532 3.272 1.00 0.00 C ATOM 588 C ARG A 39 4.495 5.888 4.630 1.00 0.00 C ATOM 589 O ARG A 39 3.682 5.981 5.549 1.00 0.00 O ATOM 590 CB ARG A 39 3.186 5.679 2.517 1.00 0.00 C ATOM 591 CG ARG A 39 3.056 6.138 1.063 1.00 0.00 C ATOM 592 CD ARG A 39 1.720 6.846 0.829 1.00 0.00 C ATOM 593 NE ARG A 39 1.948 8.283 0.561 1.00 0.00 N ATOM 594 CZ ARG A 39 1.092 9.068 -0.106 1.00 0.00 C ATOM 595 NH1 ARG A 39 -0.055 8.560 -0.578 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.382 10.362 -0.302 1.00 0.00 N ATOM 0 H ARG A 39 5.726 5.829 2.009 1.00 0.00 H new ATOM 0 HA ARG A 39 3.795 7.530 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.488 4.632 2.546 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.217 5.745 3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.877 6.811 0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.138 5.278 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.200 6.389 -0.013 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.079 6.728 1.702 1.00 0.00 H new ATOM 0 HE ARG A 39 2.811 8.702 0.906 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.276 7.575 -0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.707 9.158 -1.086 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.255 10.749 0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.730 10.960 -0.810 1.00 0.00 H new ATOM 610 N GLY A 40 5.653 5.250 4.714 1.00 0.00 N ATOM 611 CA GLY A 40 6.057 4.592 5.945 1.00 0.00 C ATOM 612 C GLY A 40 5.589 3.135 5.967 1.00 0.00 C ATOM 613 O GLY A 40 5.780 2.433 6.958 1.00 0.00 O ATOM 0 H GLY A 40 6.324 5.175 3.950 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.142 4.631 6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.640 5.125 6.800 1.00 0.00 H new ATOM 617 N GLU A 41 4.985 2.725 4.861 1.00 0.00 N ATOM 618 CA GLU A 41 4.488 1.365 4.741 1.00 0.00 C ATOM 619 C GLU A 41 5.643 0.400 4.467 1.00 0.00 C ATOM 620 O GLU A 41 6.692 0.807 3.970 1.00 0.00 O ATOM 621 CB GLU A 41 3.420 1.266 3.650 1.00 0.00 C ATOM 622 CG GLU A 41 2.385 2.384 3.792 1.00 0.00 C ATOM 623 CD GLU A 41 1.044 1.831 4.280 1.00 0.00 C ATOM 624 OE1 GLU A 41 1.063 0.718 4.850 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.032 2.533 4.072 1.00 0.00 O ATOM 0 H GLU A 41 4.829 3.310 4.041 1.00 0.00 H new ATOM 0 HA GLU A 41 4.022 1.084 5.686 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.891 1.324 2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.924 0.297 3.708 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.749 3.135 4.493 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.249 2.883 2.832 1.00 0.00 H new ATOM 632 N PRO A 42 5.406 -0.894 4.811 1.00 0.00 N ATOM 633 CA PRO A 42 6.414 -1.920 4.608 1.00 0.00 C ATOM 634 C PRO A 42 6.521 -2.298 3.129 1.00 0.00 C ATOM 635 O PRO A 42 5.561 -2.791 2.539 1.00 0.00 O ATOM 636 CB PRO A 42 5.977 -3.081 5.487 1.00 0.00 C ATOM 637 CG PRO A 42 4.506 -2.845 5.789 1.00 0.00 C ATOM 638 CD PRO A 42 4.175 -1.413 5.402 1.00 0.00 C ATOM 0 HA PRO A 42 7.415 -1.586 4.881 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.123 -4.033 4.977 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.563 -3.118 6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.885 -3.545 5.230 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.302 -3.012 6.847 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.349 -1.376 4.692 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.875 -0.827 6.271 1.00 0.00 H new ATOM 646 N ILE A 43 7.698 -2.052 2.572 1.00 0.00 N ATOM 647 CA ILE A 43 7.943 -2.359 1.173 1.00 0.00 C ATOM 648 C ILE A 43 7.627 -3.834 0.917 1.00 0.00 C ATOM 649 O ILE A 43 7.145 -4.192 -0.156 1.00 0.00 O ATOM 650 CB ILE A 43 9.365 -1.958 0.778 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.398 -2.870 1.442 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.623 -0.481 1.084 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.819 -2.479 1.033 1.00 0.00 C ATOM 0 H ILE A 43 8.492 -1.644 3.064 1.00 0.00 H new ATOM 0 HA ILE A 43 7.282 -1.775 0.533 1.00 0.00 H new ATOM 0 HB ILE A 43 9.469 -2.087 -0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.298 -2.810 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.207 -3.906 1.162 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.641 -0.222 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.918 0.135 0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.494 -0.303 2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.533 -3.143 1.519 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.923 -2.564 -0.049 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.015 -1.451 1.337 1.00 0.00 H new ATOM 665 N ARG A 44 7.911 -4.650 1.922 1.00 0.00 N ATOM 666 CA ARG A 44 7.663 -6.078 1.819 1.00 0.00 C ATOM 667 C ARG A 44 6.999 -6.595 3.096 1.00 0.00 C ATOM 668 O ARG A 44 7.638 -6.676 4.144 1.00 0.00 O ATOM 669 CB ARG A 44 8.964 -6.848 1.582 1.00 0.00 C ATOM 670 CG ARG A 44 8.684 -8.326 1.303 1.00 0.00 C ATOM 671 CD ARG A 44 7.848 -8.496 0.033 1.00 0.00 C ATOM 672 NE ARG A 44 8.246 -9.734 -0.673 1.00 0.00 N ATOM 673 CZ ARG A 44 8.056 -9.946 -1.982 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.474 -9.003 -2.736 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.449 -11.100 -2.538 1.00 0.00 N ATOM 0 H ARG A 44 8.310 -4.349 2.811 1.00 0.00 H new ATOM 0 HA ARG A 44 6.999 -6.238 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.501 -6.411 0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.610 -6.755 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.626 -8.864 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.158 -8.766 2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.789 -8.537 0.288 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.985 -7.635 -0.621 1.00 0.00 H new ATOM 0 HE ARG A 44 8.693 -10.472 -0.129 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.176 -8.124 -2.313 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.329 -9.164 -3.733 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.893 -11.817 -1.965 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.304 -11.261 -3.535 1.00 0.00 H new ATOM 689 N LEU A 45 5.724 -6.932 2.967 1.00 0.00 N ATOM 690 CA LEU A 45 4.965 -7.439 4.098 1.00 0.00 C ATOM 691 C LEU A 45 5.339 -8.902 4.343 1.00 0.00 C ATOM 692 O LEU A 45 6.264 -9.423 3.720 1.00 0.00 O ATOM 693 CB LEU A 45 3.467 -7.215 3.883 1.00 0.00 C ATOM 694 CG LEU A 45 2.904 -5.895 4.414 1.00 0.00 C ATOM 695 CD1 LEU A 45 3.029 -4.785 3.368 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.462 -6.069 4.895 1.00 0.00 C ATOM 0 H LEU A 45 5.197 -6.864 2.096 1.00 0.00 H new ATOM 0 HA LEU A 45 5.219 -6.888 5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.261 -7.271 2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.926 -8.035 4.356 1.00 0.00 H new ATOM 0 HG LEU A 45 3.498 -5.593 5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.622 -3.858 3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.079 -4.640 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.475 -5.065 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.085 -5.116 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.840 -6.406 4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.432 -6.809 5.695 1.00 0.00 H new ATOM 708 N PHE A 46 4.601 -9.525 5.250 1.00 0.00 N ATOM 709 CA PHE A 46 4.843 -10.918 5.584 1.00 0.00 C ATOM 710 C PHE A 46 4.076 -11.849 4.643 1.00 0.00 C ATOM 711 O PHE A 46 3.026 -12.376 5.007 1.00 0.00 O ATOM 712 CB PHE A 46 4.340 -11.129 7.014 1.00 0.00 C ATOM 713 CG PHE A 46 5.138 -12.165 7.808 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.186 -13.457 7.384 1.00 0.00 C ATOM 715 CD2 PHE A 46 5.799 -11.795 8.937 1.00 0.00 C ATOM 716 CE1 PHE A 46 5.926 -14.419 8.121 1.00 0.00 C ATOM 717 CE2 PHE A 46 6.540 -12.757 9.674 1.00 0.00 C ATOM 718 CZ PHE A 46 6.587 -14.048 9.250 1.00 0.00 C ATOM 0 H PHE A 46 3.835 -9.090 5.764 1.00 0.00 H new ATOM 0 HA PHE A 46 5.905 -11.144 5.489 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.372 -10.177 7.544 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.296 -11.439 6.979 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.661 -13.751 6.487 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.761 -10.769 9.274 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.964 -15.445 7.785 1.00 0.00 H new ATOM 0 HE2 PHE A 46 7.066 -12.463 10.571 1.00 0.00 H new ATOM 0 HZ PHE A 46 7.150 -14.780 9.811 1.00 0.00 H new ATOM 728 N GLY A 47 4.630 -12.023 3.453 1.00 0.00 N ATOM 729 CA GLY A 47 4.011 -12.881 2.457 1.00 0.00 C ATOM 730 C GLY A 47 3.425 -12.056 1.310 1.00 0.00 C ATOM 731 O GLY A 47 2.235 -12.154 1.015 1.00 0.00 O ATOM 0 H GLY A 47 5.501 -11.584 3.155 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.749 -13.581 2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.224 -13.474 2.922 1.00 0.00 H new ATOM 735 N GLU A 48 4.288 -11.261 0.694 1.00 0.00 N ATOM 736 CA GLU A 48 3.871 -10.419 -0.414 1.00 0.00 C ATOM 737 C GLU A 48 4.764 -10.664 -1.633 1.00 0.00 C ATOM 738 O GLU A 48 5.847 -11.233 -1.508 1.00 0.00 O ATOM 739 CB GLU A 48 3.881 -8.942 -0.015 1.00 0.00 C ATOM 740 CG GLU A 48 2.496 -8.490 0.451 1.00 0.00 C ATOM 741 CD GLU A 48 2.432 -6.967 0.583 1.00 0.00 C ATOM 742 OE1 GLU A 48 3.511 -6.344 0.491 1.00 0.00 O ATOM 743 OE2 GLU A 48 1.305 -6.461 0.774 1.00 0.00 O ATOM 0 H GLU A 48 5.274 -11.182 0.942 1.00 0.00 H new ATOM 0 HA GLU A 48 2.847 -10.683 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.607 -8.782 0.782 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.199 -8.335 -0.862 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.741 -8.829 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.262 -8.952 1.410 1.00 0.00 H new ATOM 750 N THR A 49 4.275 -10.223 -2.782 1.00 0.00 N ATOM 751 CA THR A 49 5.015 -10.388 -4.022 1.00 0.00 C ATOM 752 C THR A 49 5.093 -9.059 -4.777 1.00 0.00 C ATOM 753 O THR A 49 4.769 -8.008 -4.226 1.00 0.00 O ATOM 754 CB THR A 49 4.348 -11.505 -4.827 1.00 0.00 C ATOM 755 OG1 THR A 49 5.150 -11.616 -5.999 1.00 0.00 O ATOM 756 CG2 THR A 49 2.969 -11.103 -5.355 1.00 0.00 C ATOM 0 H THR A 49 3.376 -9.752 -2.881 1.00 0.00 H new ATOM 0 HA THR A 49 6.048 -10.679 -3.830 1.00 0.00 H new ATOM 0 HB THR A 49 4.253 -12.394 -4.204 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.789 -12.320 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.540 -11.931 -5.919 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.316 -10.857 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.068 -10.234 -6.005 1.00 0.00 H new ATOM 764 N ASP A 50 5.526 -9.149 -6.026 1.00 0.00 N ATOM 765 CA ASP A 50 5.651 -7.967 -6.861 1.00 0.00 C ATOM 766 C ASP A 50 4.275 -7.323 -7.036 1.00 0.00 C ATOM 767 O ASP A 50 4.129 -6.111 -6.887 1.00 0.00 O ATOM 768 CB ASP A 50 6.184 -8.328 -8.250 1.00 0.00 C ATOM 769 CG ASP A 50 5.661 -9.648 -8.820 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.181 -10.699 -8.387 1.00 0.00 O ATOM 771 OD2 ASP A 50 4.752 -9.576 -9.676 1.00 0.00 O ATOM 0 H ASP A 50 5.795 -10.022 -6.480 1.00 0.00 H new ATOM 0 HA ASP A 50 6.346 -7.282 -6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.928 -7.525 -8.941 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.272 -8.375 -8.204 1.00 0.00 H new ATOM 776 N TYR A 51 3.299 -8.163 -7.349 1.00 0.00 N ATOM 777 CA TYR A 51 1.939 -7.691 -7.545 1.00 0.00 C ATOM 778 C TYR A 51 1.349 -7.159 -6.237 1.00 0.00 C ATOM 779 O TYR A 51 1.019 -5.979 -6.136 1.00 0.00 O ATOM 780 CB TYR A 51 1.131 -8.909 -7.997 1.00 0.00 C ATOM 781 CG TYR A 51 -0.255 -8.567 -8.549 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.394 -7.570 -9.494 1.00 0.00 C ATOM 783 CD2 TYR A 51 -1.365 -9.254 -8.102 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.698 -7.248 -10.013 1.00 0.00 C ATOM 785 CE2 TYR A 51 -2.668 -8.932 -8.621 1.00 0.00 C ATOM 786 CZ TYR A 51 -2.771 -7.945 -9.551 1.00 0.00 C ATOM 787 OH TYR A 51 -4.002 -7.640 -10.042 1.00 0.00 O ATOM 0 H TYR A 51 3.423 -9.168 -7.472 1.00 0.00 H new ATOM 0 HA TYR A 51 1.915 -6.880 -8.273 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.694 -9.442 -8.763 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.017 -9.590 -7.153 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.475 -7.032 -9.844 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.256 -10.034 -7.362 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.821 -6.471 -10.752 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.545 -9.462 -8.280 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.674 -8.218 -9.623 1.00 0.00 H new ATOM 797 N ASP A 52 1.234 -8.057 -5.269 1.00 0.00 N ATOM 798 CA ASP A 52 0.690 -7.692 -3.972 1.00 0.00 C ATOM 799 C ASP A 52 1.221 -6.315 -3.569 1.00 0.00 C ATOM 800 O ASP A 52 0.447 -5.379 -3.379 1.00 0.00 O ATOM 801 CB ASP A 52 1.112 -8.695 -2.896 1.00 0.00 C ATOM 802 CG ASP A 52 -0.006 -9.137 -1.950 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.648 -8.235 -1.370 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.192 -10.367 -1.827 1.00 0.00 O ATOM 0 H ASP A 52 1.508 -9.036 -5.357 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.397 -7.685 -4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.524 -9.578 -3.385 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.915 -8.254 -2.305 1.00 0.00 H new ATOM 809 N ALA A 53 2.538 -6.236 -3.450 1.00 0.00 N ATOM 810 CA ALA A 53 3.182 -4.989 -3.074 1.00 0.00 C ATOM 811 C ALA A 53 2.647 -3.858 -3.953 1.00 0.00 C ATOM 812 O ALA A 53 2.147 -2.855 -3.445 1.00 0.00 O ATOM 813 CB ALA A 53 4.700 -5.144 -3.184 1.00 0.00 C ATOM 0 H ALA A 53 3.177 -7.015 -3.607 1.00 0.00 H new ATOM 0 HA ALA A 53 2.954 -4.737 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.183 -4.208 -2.902 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.034 -5.940 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.967 -5.395 -4.211 1.00 0.00 H new ATOM 819 N PHE A 54 2.769 -4.056 -5.257 1.00 0.00 N ATOM 820 CA PHE A 54 2.303 -3.065 -6.212 1.00 0.00 C ATOM 821 C PHE A 54 0.833 -2.719 -5.970 1.00 0.00 C ATOM 822 O PHE A 54 0.509 -1.588 -5.610 1.00 0.00 O ATOM 823 CB PHE A 54 2.447 -3.683 -7.604 1.00 0.00 C ATOM 824 CG PHE A 54 1.688 -2.933 -8.700 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.982 -1.631 -8.961 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.718 -3.567 -9.412 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.277 -0.934 -9.978 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.013 -2.870 -10.429 1.00 0.00 C ATOM 829 CZ PHE A 54 0.307 -1.568 -10.691 1.00 0.00 C ATOM 0 H PHE A 54 3.184 -4.889 -5.675 1.00 0.00 H new ATOM 0 HA PHE A 54 2.885 -2.149 -6.111 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.504 -3.718 -7.867 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.093 -4.713 -7.571 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.752 -1.127 -8.395 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.484 -4.601 -9.204 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.511 0.100 -10.185 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.757 -3.374 -10.995 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.229 -1.038 -11.464 1.00 0.00 H new ATOM 839 N GLN A 55 -0.018 -3.713 -6.178 1.00 0.00 N ATOM 840 CA GLN A 55 -1.446 -3.528 -5.986 1.00 0.00 C ATOM 841 C GLN A 55 -1.711 -2.725 -4.711 1.00 0.00 C ATOM 842 O GLN A 55 -2.423 -1.723 -4.741 1.00 0.00 O ATOM 843 CB GLN A 55 -2.174 -4.873 -5.949 1.00 0.00 C ATOM 844 CG GLN A 55 -2.092 -5.579 -7.304 1.00 0.00 C ATOM 845 CD GLN A 55 -3.249 -5.157 -8.212 1.00 0.00 C ATOM 846 OE1 GLN A 55 -3.118 -4.301 -9.071 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.387 -5.804 -7.975 1.00 0.00 N ATOM 0 H GLN A 55 0.254 -4.649 -6.478 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.836 -2.965 -6.834 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.736 -5.507 -5.178 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.218 -4.718 -5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.143 -5.343 -7.785 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.115 -6.659 -7.158 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.429 -6.510 -7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.218 -5.594 -8.528 1.00 0.00 H new ATOM 856 N ARG A 56 -1.125 -3.197 -3.621 1.00 0.00 N ATOM 857 CA ARG A 56 -1.289 -2.536 -2.337 1.00 0.00 C ATOM 858 C ARG A 56 -1.094 -1.026 -2.489 1.00 0.00 C ATOM 859 O ARG A 56 -2.022 -0.251 -2.264 1.00 0.00 O ATOM 860 CB ARG A 56 -0.289 -3.071 -1.310 1.00 0.00 C ATOM 861 CG ARG A 56 -0.810 -2.878 0.115 1.00 0.00 C ATOM 862 CD ARG A 56 -0.175 -3.888 1.073 1.00 0.00 C ATOM 863 NE ARG A 56 1.300 -3.780 1.018 1.00 0.00 N ATOM 864 CZ ARG A 56 1.995 -2.742 1.501 1.00 0.00 C ATOM 865 NH1 ARG A 56 1.355 -1.716 2.079 1.00 0.00 N ATOM 866 NH2 ARG A 56 3.332 -2.729 1.408 1.00 0.00 N ATOM 0 H ARG A 56 -0.536 -4.029 -3.600 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.300 -2.742 -1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.105 -4.130 -1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.665 -2.557 -1.425 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.591 -1.865 0.452 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.894 -2.991 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.523 -3.706 2.090 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.484 -4.899 0.806 1.00 0.00 H new ATOM 0 HE ARG A 56 1.820 -4.544 0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 56 0.338 -1.725 2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.885 -0.926 2.447 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.820 -3.510 0.969 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.861 -1.938 1.776 1.00 0.00 H new ATOM 880 N LEU A 57 0.119 -0.653 -2.870 1.00 0.00 N ATOM 881 CA LEU A 57 0.448 0.750 -3.055 1.00 0.00 C ATOM 882 C LEU A 57 -0.509 1.363 -4.079 1.00 0.00 C ATOM 883 O LEU A 57 -1.113 2.404 -3.825 1.00 0.00 O ATOM 884 CB LEU A 57 1.925 0.911 -3.419 1.00 0.00 C ATOM 885 CG LEU A 57 2.365 2.319 -3.827 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.070 2.579 -5.305 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.731 3.376 -2.920 1.00 0.00 C ATOM 0 H LEU A 57 0.886 -1.299 -3.056 1.00 0.00 H new ATOM 0 HA LEU A 57 0.312 1.299 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.526 0.597 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.154 0.229 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 57 3.445 2.390 -3.698 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.392 3.586 -5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.608 1.854 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.999 2.482 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.060 4.367 -3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.645 3.314 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.036 3.200 -1.888 1.00 0.00 H new ATOM 899 N ARG A 58 -0.618 0.690 -5.216 1.00 0.00 N ATOM 900 CA ARG A 58 -1.491 1.156 -6.280 1.00 0.00 C ATOM 901 C ARG A 58 -2.853 1.558 -5.712 1.00 0.00 C ATOM 902 O ARG A 58 -3.555 2.382 -6.296 1.00 0.00 O ATOM 903 CB ARG A 58 -1.689 0.073 -7.343 1.00 0.00 C ATOM 904 CG ARG A 58 -1.456 0.634 -8.747 1.00 0.00 C ATOM 905 CD ARG A 58 -2.774 0.756 -9.515 1.00 0.00 C ATOM 906 NE ARG A 58 -3.103 -0.532 -10.163 1.00 0.00 N ATOM 907 CZ ARG A 58 -4.330 -0.869 -10.584 1.00 0.00 C ATOM 908 NH1 ARG A 58 -5.350 -0.015 -10.428 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.536 -2.061 -11.162 1.00 0.00 N ATOM 0 H ARG A 58 -0.116 -0.174 -5.423 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.017 2.022 -6.743 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.002 -0.753 -7.159 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.699 -0.331 -7.272 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.980 1.612 -8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.772 -0.015 -9.293 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.575 1.045 -8.835 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.695 1.541 -10.267 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.349 -1.206 -10.298 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.193 0.892 -9.989 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.284 -0.272 -10.749 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.759 -2.711 -11.281 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.470 -2.318 -11.483 1.00 0.00 H new ATOM 923 N LYS A 59 -3.186 0.957 -4.579 1.00 0.00 N ATOM 924 CA LYS A 59 -4.452 1.242 -3.924 1.00 0.00 C ATOM 925 C LYS A 59 -4.258 2.381 -2.922 1.00 0.00 C ATOM 926 O LYS A 59 -5.151 3.206 -2.733 1.00 0.00 O ATOM 927 CB LYS A 59 -5.033 -0.030 -3.304 1.00 0.00 C ATOM 928 CG LYS A 59 -6.531 -0.146 -3.594 1.00 0.00 C ATOM 929 CD LYS A 59 -7.155 -1.296 -2.801 1.00 0.00 C ATOM 930 CE LYS A 59 -8.660 -1.390 -3.064 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.240 -2.546 -2.344 1.00 0.00 N ATOM 0 H LYS A 59 -2.601 0.274 -4.098 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.190 1.580 -4.652 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.513 -0.902 -3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.867 -0.023 -2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.028 0.789 -3.337 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.687 -0.308 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.675 -2.235 -3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.977 -1.147 -1.736 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.150 -0.471 -2.743 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.843 -1.491 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.261 -2.596 -2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.785 -3.422 -2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.082 -2.433 -1.322 1.00 0.00 H new ATOM 945 N ILE A 60 -3.085 2.391 -2.305 1.00 0.00 N ATOM 946 CA ILE A 60 -2.762 3.415 -1.327 1.00 0.00 C ATOM 947 C ILE A 60 -2.788 4.787 -2.004 1.00 0.00 C ATOM 948 O ILE A 60 -3.361 5.736 -1.470 1.00 0.00 O ATOM 949 CB ILE A 60 -1.436 3.096 -0.634 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.583 1.899 0.308 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.883 4.328 0.086 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.301 1.672 1.111 1.00 0.00 C ATOM 0 H ILE A 60 -2.347 1.705 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.511 3.435 -0.536 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.710 2.817 -1.398 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.417 2.068 0.989 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.818 1.005 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.060 4.074 0.570 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.716 5.127 -0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.598 4.662 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.433 0.816 1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.527 1.479 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.082 2.559 1.705 1.00 0.00 H new ATOM 964 N GLU A 61 -2.160 4.849 -3.169 1.00 0.00 N ATOM 965 CA GLU A 61 -2.103 6.089 -3.924 1.00 0.00 C ATOM 966 C GLU A 61 -3.513 6.642 -4.142 1.00 0.00 C ATOM 967 O GLU A 61 -3.736 7.846 -4.024 1.00 0.00 O ATOM 968 CB GLU A 61 -1.382 5.886 -5.258 1.00 0.00 C ATOM 969 CG GLU A 61 0.078 5.482 -5.036 1.00 0.00 C ATOM 970 CD GLU A 61 0.896 6.658 -4.498 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.977 7.672 -5.224 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.421 6.516 -3.372 1.00 0.00 O ATOM 0 H GLU A 61 -1.686 4.060 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.533 6.817 -3.347 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.892 5.117 -5.838 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.424 6.805 -5.842 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.126 4.649 -4.334 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.509 5.133 -5.974 1.00 0.00 H new ATOM 979 N ILE A 62 -4.427 5.736 -4.457 1.00 0.00 N ATOM 980 CA ILE A 62 -5.809 6.119 -4.693 1.00 0.00 C ATOM 981 C ILE A 62 -6.362 6.812 -3.446 1.00 0.00 C ATOM 982 O ILE A 62 -6.785 7.965 -3.509 1.00 0.00 O ATOM 983 CB ILE A 62 -6.632 4.908 -5.139 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.026 4.263 -6.387 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.099 5.288 -5.345 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.595 2.861 -6.610 1.00 0.00 C ATOM 0 H ILE A 62 -4.238 4.738 -4.554 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.871 6.837 -5.511 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.601 4.163 -4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.231 4.885 -7.258 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.942 4.207 -6.282 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.661 4.410 -5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.512 5.665 -4.410 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.171 6.060 -6.111 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.148 2.425 -7.503 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.368 2.235 -5.747 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.676 2.923 -6.738 1.00 0.00 H new ATOM 998 N LEU A 63 -6.340 6.080 -2.342 1.00 0.00 N ATOM 999 CA LEU A 63 -6.833 6.610 -1.082 1.00 0.00 C ATOM 1000 C LEU A 63 -6.400 8.071 -0.945 1.00 0.00 C ATOM 1001 O LEU A 63 -7.240 8.970 -0.902 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.387 5.725 0.083 1.00 0.00 C ATOM 1003 CG LEU A 63 -6.978 4.314 0.117 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.151 3.394 1.018 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.451 4.346 0.530 1.00 0.00 C ATOM 0 H LEU A 63 -5.988 5.124 -2.294 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.923 6.596 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.301 5.642 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.645 6.228 1.015 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.935 3.902 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.593 2.398 1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.130 3.336 0.640 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.140 3.792 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.846 3.330 0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.541 4.786 1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.016 4.944 -0.185 1.00 0.00 H new