USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 30 GLN : amide:sc= -0.0098 X(o=-0.0098,f=-0.005) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 94:sc= 1.03 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 78:sc= -0.256 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 97:sc= 0.512 USER MOD ----------------------------------------------------------------- ATOM 355 N ILE A 28 0.996 -7.412 -0.263 1.00 0.00 N ATOM 356 CA ILE A 28 0.467 -6.126 -0.684 1.00 0.00 C ATOM 357 C ILE A 28 1.322 -5.007 -0.085 1.00 0.00 C ATOM 358 O ILE A 28 1.238 -4.730 1.111 1.00 0.00 O ATOM 359 CB ILE A 28 -1.019 -6.018 -0.337 1.00 0.00 C ATOM 360 CG1 ILE A 28 -1.836 -7.069 -1.092 1.00 0.00 C ATOM 361 CG2 ILE A 28 -1.539 -4.601 -0.585 1.00 0.00 C ATOM 362 CD1 ILE A 28 -2.852 -7.742 -0.167 1.00 0.00 C ATOM 0 HA ILE A 28 0.525 -6.027 -1.768 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.137 -6.222 0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.355 -6.600 -1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.168 -7.821 -1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.598 -4.552 -0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.984 -3.896 0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.406 -4.343 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.419 -8.484 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.328 -8.231 0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.533 -6.991 0.233 1.00 0.00 H new ATOM 374 N ASP A 29 2.124 -4.394 -0.943 1.00 0.00 N ATOM 375 CA ASP A 29 2.993 -3.312 -0.513 1.00 0.00 C ATOM 376 C ASP A 29 2.197 -2.344 0.366 1.00 0.00 C ATOM 377 O ASP A 29 1.006 -2.134 0.143 1.00 0.00 O ATOM 378 CB ASP A 29 3.531 -2.529 -1.712 1.00 0.00 C ATOM 379 CG ASP A 29 4.097 -3.388 -2.844 1.00 0.00 C ATOM 380 OD1 ASP A 29 4.438 -4.555 -2.555 1.00 0.00 O ATOM 381 OD2 ASP A 29 4.175 -2.858 -3.974 1.00 0.00 O ATOM 0 H ASP A 29 2.190 -4.626 -1.934 1.00 0.00 H new ATOM 0 HA ASP A 29 3.827 -3.747 0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.728 -1.910 -2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.312 -1.853 -1.364 1.00 0.00 H new ATOM 386 N GLN A 30 2.889 -1.780 1.345 1.00 0.00 N ATOM 387 CA GLN A 30 2.262 -0.839 2.258 1.00 0.00 C ATOM 388 C GLN A 30 2.237 0.562 1.642 1.00 0.00 C ATOM 389 O GLN A 30 1.420 1.398 2.026 1.00 0.00 O ATOM 390 CB GLN A 30 2.975 -0.830 3.611 1.00 0.00 C ATOM 391 CG GLN A 30 2.177 -0.035 4.647 1.00 0.00 C ATOM 392 CD GLN A 30 1.071 -0.893 5.264 1.00 0.00 C ATOM 393 OE1 GLN A 30 1.318 -1.827 6.010 1.00 0.00 O ATOM 394 NE2 GLN A 30 -0.158 -0.527 4.913 1.00 0.00 N ATOM 0 H GLN A 30 3.877 -1.956 1.526 1.00 0.00 H new ATOM 0 HA GLN A 30 1.234 -1.158 2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.113 -1.853 3.960 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.968 -0.395 3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.845 0.321 5.431 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.739 0.845 4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.294 0.265 4.284 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.964 -1.038 5.272 1.00 0.00 H new ATOM 403 N SER A 31 3.142 0.775 0.698 1.00 0.00 N ATOM 404 CA SER A 31 3.234 2.059 0.026 1.00 0.00 C ATOM 405 C SER A 31 2.096 2.203 -0.987 1.00 0.00 C ATOM 406 O SER A 31 1.567 3.296 -1.182 1.00 0.00 O ATOM 407 CB SER A 31 4.587 2.221 -0.670 1.00 0.00 C ATOM 408 OG SER A 31 5.258 3.411 -0.262 1.00 0.00 O ATOM 0 H SER A 31 3.818 0.079 0.383 1.00 0.00 H new ATOM 0 HA SER A 31 3.145 2.844 0.777 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.214 1.357 -0.449 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.439 2.240 -1.750 1.00 0.00 H new ATOM 0 HG SER A 31 6.118 3.477 -0.727 1.00 0.00 H new ATOM 414 N SER A 32 1.752 1.082 -1.606 1.00 0.00 N ATOM 415 CA SER A 32 0.687 1.069 -2.594 1.00 0.00 C ATOM 416 C SER A 32 -0.661 1.310 -1.912 1.00 0.00 C ATOM 417 O SER A 32 -1.403 2.213 -2.296 1.00 0.00 O ATOM 418 CB SER A 32 0.665 -0.253 -3.362 1.00 0.00 C ATOM 419 OG SER A 32 1.848 -0.442 -4.134 1.00 0.00 O ATOM 0 H SER A 32 2.192 0.177 -1.442 1.00 0.00 H new ATOM 0 HA SER A 32 0.873 1.870 -3.309 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.555 -1.079 -2.659 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.204 -0.276 -4.019 1.00 0.00 H new ATOM 0 HG SER A 32 1.796 -1.298 -4.608 1.00 0.00 H new ATOM 425 N VAL A 33 -0.939 0.485 -0.913 1.00 0.00 N ATOM 426 CA VAL A 33 -2.185 0.597 -0.174 1.00 0.00 C ATOM 427 C VAL A 33 -2.421 2.061 0.202 1.00 0.00 C ATOM 428 O VAL A 33 -3.555 2.537 0.180 1.00 0.00 O ATOM 429 CB VAL A 33 -2.160 -0.335 1.039 1.00 0.00 C ATOM 430 CG1 VAL A 33 -3.388 -0.116 1.924 1.00 0.00 C ATOM 431 CG2 VAL A 33 -2.052 -1.798 0.604 1.00 0.00 C ATOM 0 H VAL A 33 -0.322 -0.264 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.025 0.281 -0.793 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.275 -0.094 1.628 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.345 -0.791 2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.403 0.915 2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.292 -0.316 1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.036 -2.439 1.485 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.909 -2.057 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.134 -1.941 0.034 1.00 0.00 H new ATOM 441 N ASP A 34 -1.331 2.735 0.538 1.00 0.00 N ATOM 442 CA ASP A 34 -1.404 4.136 0.918 1.00 0.00 C ATOM 443 C ASP A 34 -1.585 4.992 -0.337 1.00 0.00 C ATOM 444 O ASP A 34 -2.257 6.021 -0.299 1.00 0.00 O ATOM 445 CB ASP A 34 -0.119 4.585 1.616 1.00 0.00 C ATOM 446 CG ASP A 34 -0.182 5.973 2.256 1.00 0.00 C ATOM 447 OD1 ASP A 34 -0.873 6.090 3.292 1.00 0.00 O ATOM 448 OD2 ASP A 34 0.461 6.887 1.695 1.00 0.00 O ATOM 0 H ASP A 34 -0.392 2.337 0.555 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.246 4.257 1.600 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.131 3.857 2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.694 4.573 0.890 1.00 0.00 H new ATOM 453 N THR A 35 -0.973 4.534 -1.420 1.00 0.00 N ATOM 454 CA THR A 35 -1.058 5.245 -2.684 1.00 0.00 C ATOM 455 C THR A 35 -2.516 5.364 -3.132 1.00 0.00 C ATOM 456 O THR A 35 -2.864 6.265 -3.894 1.00 0.00 O ATOM 457 CB THR A 35 -0.169 4.519 -3.695 1.00 0.00 C ATOM 458 OG1 THR A 35 1.141 4.624 -3.144 1.00 0.00 O ATOM 459 CG2 THR A 35 -0.072 5.263 -5.029 1.00 0.00 C ATOM 0 H THR A 35 -0.417 3.680 -1.448 1.00 0.00 H new ATOM 0 HA THR A 35 -0.696 6.269 -2.587 1.00 0.00 H new ATOM 0 HB THR A 35 -0.558 3.515 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.338 3.824 -2.614 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.570 4.706 -5.711 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.066 5.360 -5.465 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.349 6.255 -4.863 1.00 0.00 H new ATOM 467 N LEU A 36 -3.330 4.440 -2.641 1.00 0.00 N ATOM 468 CA LEU A 36 -4.742 4.430 -2.982 1.00 0.00 C ATOM 469 C LEU A 36 -5.531 5.154 -1.889 1.00 0.00 C ATOM 470 O LEU A 36 -6.681 5.536 -2.099 1.00 0.00 O ATOM 471 CB LEU A 36 -5.221 2.999 -3.240 1.00 0.00 C ATOM 472 CG LEU A 36 -4.846 2.402 -4.598 1.00 0.00 C ATOM 473 CD1 LEU A 36 -4.732 0.879 -4.515 1.00 0.00 C ATOM 474 CD2 LEU A 36 -5.832 2.844 -5.682 1.00 0.00 C ATOM 0 H LEU A 36 -3.038 3.694 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.913 4.972 -3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.818 2.355 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.306 2.977 -3.143 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.865 2.784 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.465 0.480 -5.494 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.962 0.611 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.688 0.459 -4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.543 2.406 -6.637 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.836 2.510 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.821 3.931 -5.763 1.00 0.00 H new ATOM 486 N LEU A 37 -4.882 5.320 -0.746 1.00 0.00 N ATOM 487 CA LEU A 37 -5.508 5.991 0.380 1.00 0.00 C ATOM 488 C LEU A 37 -5.723 7.466 0.034 1.00 0.00 C ATOM 489 O LEU A 37 -6.783 8.024 0.311 1.00 0.00 O ATOM 490 CB LEU A 37 -4.694 5.771 1.656 1.00 0.00 C ATOM 491 CG LEU A 37 -4.913 4.436 2.371 1.00 0.00 C ATOM 492 CD1 LEU A 37 -3.835 4.197 3.429 1.00 0.00 C ATOM 493 CD2 LEU A 37 -6.323 4.356 2.960 1.00 0.00 C ATOM 0 H LEU A 37 -3.928 5.001 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.491 5.563 0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.636 5.858 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.925 6.576 2.354 1.00 0.00 H new ATOM 0 HG LEU A 37 -4.824 3.636 1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.014 3.242 3.922 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.855 4.181 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.866 4.998 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.453 3.398 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.464 5.164 3.677 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.057 4.449 2.160 1.00 0.00 H new ATOM 505 N SER A 38 -4.699 8.055 -0.567 1.00 0.00 N ATOM 506 CA SER A 38 -4.763 9.454 -0.954 1.00 0.00 C ATOM 507 C SER A 38 -5.728 9.629 -2.128 1.00 0.00 C ATOM 508 O SER A 38 -6.587 10.509 -2.103 1.00 0.00 O ATOM 509 CB SER A 38 -3.376 9.987 -1.322 1.00 0.00 C ATOM 510 OG SER A 38 -2.797 10.745 -0.264 1.00 0.00 O ATOM 0 H SER A 38 -3.821 7.589 -0.795 1.00 0.00 H new ATOM 0 HA SER A 38 -5.129 10.028 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.721 9.152 -1.570 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.452 10.609 -2.214 1.00 0.00 H new ATOM 0 HG SER A 38 -1.912 11.066 -0.538 1.00 0.00 H new ATOM 516 N PHE A 39 -5.554 8.777 -3.127 1.00 0.00 N ATOM 517 CA PHE A 39 -6.400 8.827 -4.308 1.00 0.00 C ATOM 518 C PHE A 39 -7.861 9.069 -3.927 1.00 0.00 C ATOM 519 O PHE A 39 -8.487 10.009 -4.414 1.00 0.00 O ATOM 520 CB PHE A 39 -6.283 7.467 -4.999 1.00 0.00 C ATOM 521 CG PHE A 39 -5.160 7.388 -6.034 1.00 0.00 C ATOM 522 CD1 PHE A 39 -3.903 7.789 -5.705 1.00 0.00 C ATOM 523 CD2 PHE A 39 -5.418 6.917 -7.284 1.00 0.00 C ATOM 524 CE1 PHE A 39 -2.859 7.716 -6.666 1.00 0.00 C ATOM 525 CE2 PHE A 39 -4.375 6.845 -8.245 1.00 0.00 C ATOM 526 CZ PHE A 39 -3.118 7.245 -7.915 1.00 0.00 C ATOM 0 H PHE A 39 -4.840 8.048 -3.144 1.00 0.00 H new ATOM 0 HA PHE A 39 -6.083 9.643 -4.958 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -6.120 6.700 -4.242 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -7.230 7.237 -5.487 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.698 8.163 -4.713 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -6.416 6.598 -7.545 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.861 8.034 -6.405 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.580 6.473 -9.238 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.325 7.189 -8.646 1.00 0.00 H new ATOM 536 N GLY A 40 -8.364 8.204 -3.058 1.00 0.00 N ATOM 537 CA GLY A 40 -9.740 8.311 -2.605 1.00 0.00 C ATOM 538 C GLY A 40 -10.369 6.928 -2.427 1.00 0.00 C ATOM 539 O GLY A 40 -11.447 6.660 -2.954 1.00 0.00 O ATOM 0 H GLY A 40 -7.842 7.425 -2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.774 8.854 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -10.320 8.888 -3.326 1.00 0.00 H new ATOM 543 N PHE A 41 -9.667 6.086 -1.683 1.00 0.00 N ATOM 544 CA PHE A 41 -10.142 4.736 -1.429 1.00 0.00 C ATOM 545 C PHE A 41 -9.855 4.316 0.014 1.00 0.00 C ATOM 546 O PHE A 41 -8.938 4.838 0.645 1.00 0.00 O ATOM 547 CB PHE A 41 -9.383 3.808 -2.379 1.00 0.00 C ATOM 548 CG PHE A 41 -9.412 4.255 -3.842 1.00 0.00 C ATOM 549 CD1 PHE A 41 -10.596 4.331 -4.506 1.00 0.00 C ATOM 550 CD2 PHE A 41 -8.254 4.576 -4.478 1.00 0.00 C ATOM 551 CE1 PHE A 41 -10.623 4.745 -5.864 1.00 0.00 C ATOM 552 CE2 PHE A 41 -8.281 4.991 -5.836 1.00 0.00 C ATOM 553 CZ PHE A 41 -9.465 5.067 -6.500 1.00 0.00 C ATOM 0 H PHE A 41 -8.773 6.312 -1.248 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.219 4.685 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.346 3.739 -2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.807 2.806 -2.307 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.516 4.077 -4.001 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.314 4.515 -3.951 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.563 4.804 -6.392 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.361 5.246 -6.341 1.00 0.00 H new ATOM 0 HZ PHE A 41 -9.486 5.383 -7.533 1.00 0.00 H new ATOM 563 N ALA A 42 -10.658 3.377 0.494 1.00 0.00 N ATOM 564 CA ALA A 42 -10.501 2.881 1.851 1.00 0.00 C ATOM 565 C ALA A 42 -9.280 1.962 1.915 1.00 0.00 C ATOM 566 O ALA A 42 -8.931 1.317 0.928 1.00 0.00 O ATOM 567 CB ALA A 42 -11.786 2.176 2.288 1.00 0.00 C ATOM 0 H ALA A 42 -11.419 2.947 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.330 3.705 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.669 1.804 3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.617 2.880 2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.989 1.341 1.617 1.00 0.00 H new ATOM 573 N GLU A 43 -8.664 1.930 3.088 1.00 0.00 N ATOM 574 CA GLU A 43 -7.490 1.100 3.294 1.00 0.00 C ATOM 575 C GLU A 43 -7.814 -0.364 2.987 1.00 0.00 C ATOM 576 O GLU A 43 -6.958 -1.105 2.506 1.00 0.00 O ATOM 577 CB GLU A 43 -6.952 1.256 4.718 1.00 0.00 C ATOM 578 CG GLU A 43 -5.577 0.598 4.860 1.00 0.00 C ATOM 579 CD GLU A 43 -5.551 -0.368 6.046 1.00 0.00 C ATOM 580 OE1 GLU A 43 -5.681 0.130 7.186 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.402 -1.581 5.787 1.00 0.00 O ATOM 0 H GLU A 43 -8.956 2.466 3.905 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.710 1.430 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.881 2.314 4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.649 0.807 5.425 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.330 0.061 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.815 1.365 4.995 1.00 0.00 H new ATOM 588 N ASP A 44 -9.051 -0.736 3.279 1.00 0.00 N ATOM 589 CA ASP A 44 -9.499 -2.098 3.041 1.00 0.00 C ATOM 590 C ASP A 44 -9.512 -2.369 1.535 1.00 0.00 C ATOM 591 O ASP A 44 -8.922 -3.344 1.071 1.00 0.00 O ATOM 592 CB ASP A 44 -10.917 -2.313 3.572 1.00 0.00 C ATOM 593 CG ASP A 44 -11.326 -3.776 3.751 1.00 0.00 C ATOM 594 OD1 ASP A 44 -10.410 -4.599 3.966 1.00 0.00 O ATOM 595 OD2 ASP A 44 -12.545 -4.039 3.668 1.00 0.00 O ATOM 0 H ASP A 44 -9.758 -0.118 3.678 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.816 -2.773 3.556 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -11.010 -1.805 4.532 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -11.620 -1.836 2.890 1.00 0.00 H new ATOM 600 N VAL A 45 -10.191 -1.490 0.813 1.00 0.00 N ATOM 601 CA VAL A 45 -10.288 -1.623 -0.630 1.00 0.00 C ATOM 602 C VAL A 45 -8.909 -1.400 -1.253 1.00 0.00 C ATOM 603 O VAL A 45 -8.565 -2.032 -2.251 1.00 0.00 O ATOM 604 CB VAL A 45 -11.351 -0.665 -1.173 1.00 0.00 C ATOM 605 CG1 VAL A 45 -11.190 -0.466 -2.682 1.00 0.00 C ATOM 606 CG2 VAL A 45 -12.759 -1.157 -0.832 1.00 0.00 C ATOM 0 H VAL A 45 -10.679 -0.683 1.201 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.607 -2.630 -0.900 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.208 0.302 -0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.957 0.219 -3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -10.205 -0.049 -2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.293 -1.426 -3.189 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -13.495 -0.458 -1.229 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -12.918 -2.141 -1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -12.869 -1.223 0.250 1.00 0.00 H new ATOM 616 N ALA A 46 -8.156 -0.499 -0.639 1.00 0.00 N ATOM 617 CA ALA A 46 -6.821 -0.186 -1.120 1.00 0.00 C ATOM 618 C ALA A 46 -6.001 -1.474 -1.214 1.00 0.00 C ATOM 619 O ALA A 46 -5.131 -1.599 -2.074 1.00 0.00 O ATOM 620 CB ALA A 46 -6.176 0.851 -0.198 1.00 0.00 C ATOM 0 H ALA A 46 -8.445 0.024 0.187 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.865 0.249 -2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.175 1.086 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.781 1.758 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.112 0.449 0.813 1.00 0.00 H new ATOM 626 N ARG A 47 -6.308 -2.399 -0.316 1.00 0.00 N ATOM 627 CA ARG A 47 -5.610 -3.673 -0.286 1.00 0.00 C ATOM 628 C ARG A 47 -6.294 -4.674 -1.219 1.00 0.00 C ATOM 629 O ARG A 47 -5.625 -5.398 -1.955 1.00 0.00 O ATOM 630 CB ARG A 47 -5.575 -4.248 1.132 1.00 0.00 C ATOM 631 CG ARG A 47 -4.138 -4.349 1.647 1.00 0.00 C ATOM 632 CD ARG A 47 -4.113 -4.684 3.140 1.00 0.00 C ATOM 633 NE ARG A 47 -2.797 -5.251 3.510 1.00 0.00 N ATOM 634 CZ ARG A 47 -2.559 -5.917 4.648 1.00 0.00 C ATOM 635 NH1 ARG A 47 -3.546 -6.103 5.534 1.00 0.00 N ATOM 636 NH2 ARG A 47 -1.333 -6.395 4.900 1.00 0.00 N ATOM 0 H ARG A 47 -7.030 -2.291 0.396 1.00 0.00 H new ATOM 0 HA ARG A 47 -4.587 -3.500 -0.621 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.161 -3.616 1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.038 -5.235 1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.601 -5.116 1.089 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.619 -3.407 1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.309 -3.786 3.726 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -4.904 -5.396 3.374 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.023 -5.127 2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.479 -5.738 5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.365 -6.610 6.400 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.581 -6.252 4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.151 -6.902 5.766 1.00 0.00 H new ATOM 650 N LYS A 48 -7.617 -4.684 -1.157 1.00 0.00 N ATOM 651 CA LYS A 48 -8.398 -5.585 -1.988 1.00 0.00 C ATOM 652 C LYS A 48 -7.976 -5.419 -3.449 1.00 0.00 C ATOM 653 O LYS A 48 -7.708 -6.404 -4.136 1.00 0.00 O ATOM 654 CB LYS A 48 -9.895 -5.369 -1.752 1.00 0.00 C ATOM 655 CG LYS A 48 -10.303 -5.840 -0.354 1.00 0.00 C ATOM 656 CD LYS A 48 -11.776 -6.252 -0.323 1.00 0.00 C ATOM 657 CE LYS A 48 -12.080 -7.281 -1.413 1.00 0.00 C ATOM 658 NZ LYS A 48 -13.278 -8.074 -1.058 1.00 0.00 N ATOM 0 H LYS A 48 -8.168 -4.083 -0.544 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.202 -6.622 -1.715 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.137 -4.313 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.468 -5.912 -2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.680 -6.682 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.130 -5.042 0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.020 -6.669 0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.406 -5.373 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.241 -6.775 -2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.224 -7.943 -1.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.470 -8.768 -1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.111 -8.572 -0.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.096 -7.440 -0.955 1.00 0.00 H new ATOM 672 N ALA A 49 -7.931 -4.168 -3.881 1.00 0.00 N ATOM 673 CA ALA A 49 -7.546 -3.861 -5.248 1.00 0.00 C ATOM 674 C ALA A 49 -6.093 -4.285 -5.471 1.00 0.00 C ATOM 675 O ALA A 49 -5.724 -4.693 -6.572 1.00 0.00 O ATOM 676 CB ALA A 49 -7.766 -2.371 -5.518 1.00 0.00 C ATOM 0 H ALA A 49 -8.155 -3.354 -3.308 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.164 -4.415 -5.955 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.477 -2.141 -6.543 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.818 -2.127 -5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.159 -1.783 -4.829 1.00 0.00 H new ATOM 682 N LEU A 50 -5.308 -4.175 -4.410 1.00 0.00 N ATOM 683 CA LEU A 50 -3.903 -4.542 -4.477 1.00 0.00 C ATOM 684 C LEU A 50 -3.758 -6.039 -4.192 1.00 0.00 C ATOM 685 O LEU A 50 -2.645 -6.559 -4.142 1.00 0.00 O ATOM 686 CB LEU A 50 -3.073 -3.656 -3.546 1.00 0.00 C ATOM 687 CG LEU A 50 -2.854 -2.215 -4.011 1.00 0.00 C ATOM 688 CD1 LEU A 50 -2.258 -1.362 -2.890 1.00 0.00 C ATOM 689 CD2 LEU A 50 -1.999 -2.172 -5.280 1.00 0.00 C ATOM 0 H LEU A 50 -5.618 -3.837 -3.499 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.511 -4.368 -5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.559 -3.632 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.098 -4.124 -3.405 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.824 -1.786 -4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.112 -0.342 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.938 -1.355 -2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.299 -1.780 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.859 -1.136 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.028 -2.626 -5.080 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.500 -2.723 -6.075 1.00 0.00 H new ATOM 701 N LYS A 51 -4.899 -6.688 -4.014 1.00 0.00 N ATOM 702 CA LYS A 51 -4.913 -8.114 -3.737 1.00 0.00 C ATOM 703 C LYS A 51 -5.155 -8.881 -5.038 1.00 0.00 C ATOM 704 O LYS A 51 -4.505 -9.892 -5.298 1.00 0.00 O ATOM 705 CB LYS A 51 -5.926 -8.436 -2.636 1.00 0.00 C ATOM 706 CG LYS A 51 -6.498 -9.844 -2.812 1.00 0.00 C ATOM 707 CD LYS A 51 -7.076 -10.370 -1.497 1.00 0.00 C ATOM 708 CE LYS A 51 -5.990 -11.031 -0.646 1.00 0.00 C ATOM 709 NZ LYS A 51 -6.342 -10.962 0.790 1.00 0.00 N ATOM 0 H LYS A 51 -5.820 -6.253 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 51 -3.945 -8.436 -3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.447 -8.354 -1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.735 -7.706 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.276 -9.831 -3.576 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.716 -10.517 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.529 -9.549 -0.941 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.868 -11.090 -1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.867 -12.072 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.034 -10.535 -0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.594 -11.415 1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.436 -9.967 1.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.243 -11.455 0.951 1.00 0.00 H new ATOM 723 N ALA A 52 -6.092 -8.370 -5.823 1.00 0.00 N ATOM 724 CA ALA A 52 -6.428 -8.994 -7.092 1.00 0.00 C ATOM 725 C ALA A 52 -5.481 -8.477 -8.176 1.00 0.00 C ATOM 726 O ALA A 52 -5.049 -9.237 -9.042 1.00 0.00 O ATOM 727 CB ALA A 52 -7.897 -8.720 -7.422 1.00 0.00 C ATOM 0 H ALA A 52 -6.629 -7.531 -5.605 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.303 -10.075 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -8.150 -9.188 -8.374 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -8.530 -9.132 -6.636 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -8.060 -7.644 -7.492 1.00 0.00 H new ATOM 733 N SER A 53 -5.184 -7.188 -8.093 1.00 0.00 N ATOM 734 CA SER A 53 -4.296 -6.561 -9.057 1.00 0.00 C ATOM 735 C SER A 53 -2.865 -7.065 -8.854 1.00 0.00 C ATOM 736 O SER A 53 -2.165 -7.361 -9.822 1.00 0.00 O ATOM 737 CB SER A 53 -4.343 -5.037 -8.939 1.00 0.00 C ATOM 738 OG SER A 53 -5.678 -4.540 -8.974 1.00 0.00 O ATOM 0 H SER A 53 -5.543 -6.561 -7.373 1.00 0.00 H new ATOM 0 HA SER A 53 -4.632 -6.831 -10.058 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.866 -4.731 -8.008 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.769 -4.592 -9.752 1.00 0.00 H new ATOM 0 HG SER A 53 -6.104 -4.684 -8.103 1.00 0.00 H new ATOM 744 N GLY A 54 -2.474 -7.147 -7.591 1.00 0.00 N ATOM 745 CA GLY A 54 -1.139 -7.610 -7.250 1.00 0.00 C ATOM 746 C GLY A 54 -0.130 -6.462 -7.307 1.00 0.00 C ATOM 747 O GLY A 54 0.453 -6.194 -8.357 1.00 0.00 O ATOM 0 H GLY A 54 -3.058 -6.901 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -1.145 -8.044 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.837 -8.399 -7.939 1.00 0.00 H new ATOM 751 N GLY A 55 0.047 -5.815 -6.164 1.00 0.00 N ATOM 752 CA GLY A 55 0.976 -4.701 -6.071 1.00 0.00 C ATOM 753 C GLY A 55 0.940 -3.849 -7.341 1.00 0.00 C ATOM 754 O GLY A 55 1.981 -3.560 -7.929 1.00 0.00 O ATOM 0 H GLY A 55 -0.437 -6.041 -5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.725 -4.084 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.986 -5.078 -5.910 1.00 0.00 H new ATOM 758 N ASP A 56 -0.269 -3.470 -7.726 1.00 0.00 N ATOM 759 CA ASP A 56 -0.455 -2.656 -8.916 1.00 0.00 C ATOM 760 C ASP A 56 -1.518 -1.591 -8.639 1.00 0.00 C ATOM 761 O ASP A 56 -2.703 -1.904 -8.537 1.00 0.00 O ATOM 762 CB ASP A 56 -0.933 -3.505 -10.095 1.00 0.00 C ATOM 763 CG ASP A 56 0.056 -4.575 -10.564 1.00 0.00 C ATOM 764 OD1 ASP A 56 1.272 -4.323 -10.427 1.00 0.00 O ATOM 765 OD2 ASP A 56 -0.428 -5.621 -11.049 1.00 0.00 O ATOM 0 H ASP A 56 -1.130 -3.711 -7.235 1.00 0.00 H new ATOM 0 HA ASP A 56 0.503 -2.200 -9.165 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.868 -3.992 -9.817 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.155 -2.844 -10.933 1.00 0.00 H new ATOM 770 N ILE A 57 -1.055 -0.354 -8.526 1.00 0.00 N ATOM 771 CA ILE A 57 -1.951 0.759 -8.263 1.00 0.00 C ATOM 772 C ILE A 57 -2.843 0.989 -9.484 1.00 0.00 C ATOM 773 O ILE A 57 -4.066 1.051 -9.362 1.00 0.00 O ATOM 774 CB ILE A 57 -1.158 1.996 -7.838 1.00 0.00 C ATOM 775 CG1 ILE A 57 -0.397 1.739 -6.536 1.00 0.00 C ATOM 776 CG2 ILE A 57 -2.068 3.222 -7.737 1.00 0.00 C ATOM 777 CD1 ILE A 57 -1.350 1.709 -5.340 1.00 0.00 C ATOM 0 H ILE A 57 -0.071 -0.099 -8.612 1.00 0.00 H new ATOM 0 HA ILE A 57 -2.610 0.529 -7.426 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.416 2.207 -8.608 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.137 0.791 -6.604 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.352 2.517 -6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.480 4.088 -7.433 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.526 3.416 -8.707 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.848 3.036 -6.999 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.783 1.525 -4.428 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.864 2.667 -5.260 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.083 0.914 -5.479 1.00 0.00 H new ATOM 789 N GLU A 58 -2.197 1.111 -10.635 1.00 0.00 N ATOM 790 CA GLU A 58 -2.916 1.333 -11.877 1.00 0.00 C ATOM 791 C GLU A 58 -4.035 0.302 -12.035 1.00 0.00 C ATOM 792 O GLU A 58 -5.152 0.646 -12.419 1.00 0.00 O ATOM 793 CB GLU A 58 -1.965 1.298 -13.075 1.00 0.00 C ATOM 794 CG GLU A 58 -1.239 2.634 -13.238 1.00 0.00 C ATOM 795 CD GLU A 58 -1.440 3.199 -14.646 1.00 0.00 C ATOM 796 OE1 GLU A 58 -0.973 2.535 -15.596 1.00 0.00 O ATOM 797 OE2 GLU A 58 -2.055 4.283 -14.740 1.00 0.00 O ATOM 0 H GLU A 58 -1.183 1.060 -10.733 1.00 0.00 H new ATOM 0 HA GLU A 58 -3.366 2.325 -11.841 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.237 0.498 -12.942 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.525 1.072 -13.982 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.610 3.346 -12.500 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.175 2.500 -13.045 1.00 0.00 H new ATOM 804 N LYS A 59 -3.697 -0.943 -11.731 1.00 0.00 N ATOM 805 CA LYS A 59 -4.659 -2.027 -11.833 1.00 0.00 C ATOM 806 C LYS A 59 -5.648 -1.937 -10.670 1.00 0.00 C ATOM 807 O LYS A 59 -6.860 -1.999 -10.874 1.00 0.00 O ATOM 808 CB LYS A 59 -3.940 -3.374 -11.927 1.00 0.00 C ATOM 809 CG LYS A 59 -3.548 -3.687 -13.372 1.00 0.00 C ATOM 810 CD LYS A 59 -4.023 -5.084 -13.779 1.00 0.00 C ATOM 811 CE LYS A 59 -3.009 -5.760 -14.704 1.00 0.00 C ATOM 812 NZ LYS A 59 -2.618 -7.082 -14.166 1.00 0.00 N ATOM 0 H LYS A 59 -2.769 -1.225 -11.414 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.239 -1.937 -12.752 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.049 -3.359 -11.300 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.587 -4.163 -11.543 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -3.982 -2.943 -14.040 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -2.466 -3.621 -13.481 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -4.172 -5.695 -12.889 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.988 -5.012 -14.282 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.438 -5.878 -15.699 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -2.127 -5.128 -14.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.929 -7.527 -14.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -2.190 -6.961 -13.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.460 -7.688 -14.088 1.00 0.00 H new ATOM 826 N ALA A 60 -5.095 -1.792 -9.475 1.00 0.00 N ATOM 827 CA ALA A 60 -5.914 -1.693 -8.278 1.00 0.00 C ATOM 828 C ALA A 60 -6.952 -0.585 -8.466 1.00 0.00 C ATOM 829 O ALA A 60 -8.127 -0.770 -8.152 1.00 0.00 O ATOM 830 CB ALA A 60 -5.016 -1.452 -7.063 1.00 0.00 C ATOM 0 H ALA A 60 -4.090 -1.741 -9.309 1.00 0.00 H new ATOM 0 HA ALA A 60 -6.454 -2.624 -8.104 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -5.630 -1.378 -6.166 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -4.317 -2.282 -6.957 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.460 -0.525 -7.200 1.00 0.00 H new ATOM 836 N THR A 61 -6.480 0.543 -8.976 1.00 0.00 N ATOM 837 CA THR A 61 -7.352 1.682 -9.209 1.00 0.00 C ATOM 838 C THR A 61 -8.535 1.276 -10.090 1.00 0.00 C ATOM 839 O THR A 61 -9.576 1.931 -10.078 1.00 0.00 O ATOM 840 CB THR A 61 -6.508 2.809 -9.808 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.490 3.033 -8.837 1.00 0.00 O ATOM 842 CG2 THR A 61 -7.264 4.138 -9.868 1.00 0.00 C ATOM 0 H THR A 61 -5.505 0.693 -9.235 1.00 0.00 H new ATOM 0 HA THR A 61 -7.789 2.043 -8.278 1.00 0.00 H new ATOM 0 HB THR A 61 -6.187 2.528 -10.811 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.682 2.540 -9.090 1.00 0.00 H new ATOM 0 HG21 THR A 61 -6.620 4.904 -10.301 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.155 4.022 -10.485 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.556 4.436 -8.861 1.00 0.00 H new ATOM 850 N ASP A 62 -8.336 0.197 -10.832 1.00 0.00 N ATOM 851 CA ASP A 62 -9.374 -0.305 -11.717 1.00 0.00 C ATOM 852 C ASP A 62 -10.271 -1.275 -10.946 1.00 0.00 C ATOM 853 O ASP A 62 -11.495 -1.155 -10.979 1.00 0.00 O ATOM 854 CB ASP A 62 -8.770 -1.060 -12.903 1.00 0.00 C ATOM 855 CG ASP A 62 -9.762 -1.432 -14.006 1.00 0.00 C ATOM 856 OD1 ASP A 62 -10.942 -1.045 -13.862 1.00 0.00 O ATOM 857 OD2 ASP A 62 -9.318 -2.094 -14.969 1.00 0.00 O ATOM 0 H ASP A 62 -7.471 -0.344 -10.839 1.00 0.00 H new ATOM 0 HA ASP A 62 -9.944 0.548 -12.085 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -7.979 -0.450 -13.338 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.302 -1.972 -12.533 1.00 0.00 H new ATOM 862 N TRP A 63 -9.627 -2.215 -10.269 1.00 0.00 N ATOM 863 CA TRP A 63 -10.351 -3.206 -9.491 1.00 0.00 C ATOM 864 C TRP A 63 -11.440 -2.481 -8.698 1.00 0.00 C ATOM 865 O TRP A 63 -12.601 -2.887 -8.716 1.00 0.00 O ATOM 866 CB TRP A 63 -9.398 -4.008 -8.602 1.00 0.00 C ATOM 867 CG TRP A 63 -10.089 -5.083 -7.761 1.00 0.00 C ATOM 868 CD1 TRP A 63 -10.142 -6.402 -7.989 1.00 0.00 C ATOM 869 CD2 TRP A 63 -10.828 -4.875 -6.538 1.00 0.00 C ATOM 870 NE1 TRP A 63 -10.858 -7.057 -7.008 1.00 0.00 N ATOM 871 CE2 TRP A 63 -11.288 -6.099 -6.098 1.00 0.00 C ATOM 872 CE3 TRP A 63 -11.099 -3.692 -5.829 1.00 0.00 C ATOM 873 CZ2 TRP A 63 -12.047 -6.259 -4.932 1.00 0.00 C ATOM 874 CZ3 TRP A 63 -11.858 -3.868 -4.666 1.00 0.00 C ATOM 875 CH2 TRP A 63 -12.328 -5.094 -4.209 1.00 0.00 C ATOM 0 H TRP A 63 -8.612 -2.311 -10.243 1.00 0.00 H new ATOM 0 HA TRP A 63 -10.825 -3.938 -10.145 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -8.644 -4.482 -9.230 1.00 0.00 H new ATOM 0 HB3 TRP A 63 -8.874 -3.322 -7.937 1.00 0.00 H new ATOM 0 HD1 TRP A 63 -9.682 -6.891 -8.835 1.00 0.00 H new ATOM 0 HE1 TRP A 63 -11.038 -8.060 -6.960 1.00 0.00 H new ATOM 0 HE3 TRP A 63 -10.749 -2.724 -6.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 -12.396 -7.228 -4.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 -12.095 -2.990 -4.083 1.00 0.00 H new ATOM 0 HH2 TRP A 63 -12.908 -5.147 -3.299 1.00 0.00 H new ATOM 886 N VAL A 64 -11.027 -1.419 -8.022 1.00 0.00 N ATOM 887 CA VAL A 64 -11.953 -0.633 -7.224 1.00 0.00 C ATOM 888 C VAL A 64 -13.242 -0.410 -8.019 1.00 0.00 C ATOM 889 O VAL A 64 -14.336 -0.462 -7.461 1.00 0.00 O ATOM 890 CB VAL A 64 -11.288 0.673 -6.784 1.00 0.00 C ATOM 891 CG1 VAL A 64 -12.293 1.594 -6.090 1.00 0.00 C ATOM 892 CG2 VAL A 64 -10.083 0.397 -5.883 1.00 0.00 C ATOM 0 H VAL A 64 -10.064 -1.084 -8.010 1.00 0.00 H new ATOM 0 HA VAL A 64 -12.221 -1.168 -6.313 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.929 1.184 -7.677 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.794 2.515 -5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.105 1.830 -6.778 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.697 1.094 -5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.628 1.341 -5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.409 -0.146 -4.996 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.352 -0.202 -6.426 1.00 0.00 H new ATOM 902 N PHE A 65 -13.068 -0.165 -9.309 1.00 0.00 N ATOM 903 CA PHE A 65 -14.203 0.066 -10.186 1.00 0.00 C ATOM 904 C PHE A 65 -14.715 -1.248 -10.779 1.00 0.00 C ATOM 905 O PHE A 65 -15.886 -1.590 -10.620 1.00 0.00 O ATOM 906 CB PHE A 65 -13.714 0.968 -11.322 1.00 0.00 C ATOM 907 CG PHE A 65 -12.747 2.065 -10.873 1.00 0.00 C ATOM 908 CD1 PHE A 65 -12.755 2.492 -9.582 1.00 0.00 C ATOM 909 CD2 PHE A 65 -11.879 2.613 -11.765 1.00 0.00 C ATOM 910 CE1 PHE A 65 -11.857 3.510 -9.166 1.00 0.00 C ATOM 911 CE2 PHE A 65 -10.981 3.631 -11.349 1.00 0.00 C ATOM 912 CZ PHE A 65 -10.989 4.058 -10.058 1.00 0.00 C ATOM 0 H PHE A 65 -12.158 -0.121 -9.768 1.00 0.00 H new ATOM 0 HA PHE A 65 -15.019 0.523 -9.626 1.00 0.00 H new ATOM 0 HB2 PHE A 65 -13.224 0.352 -12.076 1.00 0.00 H new ATOM 0 HB3 PHE A 65 -14.576 1.432 -11.801 1.00 0.00 H new ATOM 0 HD1 PHE A 65 -13.444 2.057 -8.873 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -11.873 2.274 -12.790 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -11.863 3.849 -8.141 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -10.292 4.066 -12.058 1.00 0.00 H new ATOM 0 HZ PHE A 65 -10.306 4.832 -9.741 1.00 0.00 H new