USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 377 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 66 GLN : amide:sc= -0.25 X(o=-9.8,f=-9.5) USER MOD Set 1.2: A 70 HIS : no HE2:sc= -9.53! C(o=-9.8!,f=-10!) USER MOD Set 2.1: A 51 TYR OH : rot -169:sc= 1.07 USER MOD Set 2.2: A 63 THR OG1 : rot 17:sc= 0.778 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0109 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 48 GLN : amide:sc= -0.699 X(o=-0.7,f=-0.68) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -34:sc= -0.879 USER MOD Single : A 56 SER OG : rot -53:sc= 0.0035 USER MOD Single : A 59 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.44) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 65:sc= 0.933 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.808 -3.383 3.666 1.00 0.00 N ATOM 379 CA ALA A 27 -5.722 -2.009 4.134 1.00 0.00 C ATOM 380 C ALA A 27 -5.559 -1.957 5.652 1.00 0.00 C ATOM 381 O ALA A 27 -5.187 -0.923 6.206 1.00 0.00 O ATOM 382 CB ALA A 27 -6.954 -1.227 3.704 1.00 0.00 C ATOM 0 HA ALA A 27 -4.841 -1.550 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.876 -0.200 4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.025 -1.228 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.845 -1.691 4.126 1.00 0.00 H new ATOM 388 N SER A 28 -5.835 -3.079 6.328 1.00 0.00 N ATOM 389 CA SER A 28 -5.710 -3.141 7.780 1.00 0.00 C ATOM 390 C SER A 28 -4.361 -2.594 8.232 1.00 0.00 C ATOM 391 O SER A 28 -4.232 -2.066 9.337 1.00 0.00 O ATOM 392 CB SER A 28 -5.878 -4.581 8.268 1.00 0.00 C ATOM 393 OG SER A 28 -7.245 -4.952 8.311 1.00 0.00 O ATOM 0 H SER A 28 -6.144 -3.948 5.892 1.00 0.00 H new ATOM 0 HA SER A 28 -6.497 -2.524 8.214 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.336 -5.257 7.607 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.439 -4.685 9.260 1.00 0.00 H new ATOM 0 HG SER A 28 -7.323 -5.877 8.625 1.00 0.00 H new ATOM 399 N GLU A 29 -3.358 -2.720 7.368 1.00 0.00 N ATOM 400 CA GLU A 29 -2.020 -2.232 7.679 1.00 0.00 C ATOM 401 C GLU A 29 -2.046 -0.734 7.985 1.00 0.00 C ATOM 402 O GLU A 29 -1.529 -0.286 9.010 1.00 0.00 O ATOM 403 CB GLU A 29 -1.065 -2.505 6.516 1.00 0.00 C ATOM 404 CG GLU A 29 0.331 -1.946 6.738 1.00 0.00 C ATOM 405 CD GLU A 29 0.720 -0.903 5.707 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.183 -0.376 5.023 1.00 0.00 O ATOM 407 OE2 GLU A 29 1.928 -0.614 5.585 1.00 0.00 O ATOM 0 H GLU A 29 -3.447 -3.155 6.450 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.666 -2.764 8.562 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.996 -3.581 6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.481 -2.074 5.605 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.386 -1.504 7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.052 -2.763 6.711 1.00 0.00 H new ATOM 414 N ASP A 30 -2.654 0.032 7.084 1.00 0.00 N ATOM 415 CA ASP A 30 -2.749 1.480 7.245 1.00 0.00 C ATOM 416 C ASP A 30 -3.417 1.837 8.566 1.00 0.00 C ATOM 417 O ASP A 30 -3.033 2.803 9.226 1.00 0.00 O ATOM 418 CB ASP A 30 -3.532 2.093 6.083 1.00 0.00 C ATOM 419 CG ASP A 30 -3.191 3.555 5.864 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.024 4.282 6.865 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.093 3.971 4.690 1.00 0.00 O ATOM 0 H ASP A 30 -3.089 -0.326 6.234 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.738 1.887 7.248 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.322 1.533 5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.600 1.997 6.277 1.00 0.00 H new ATOM 426 N GLU A 31 -4.411 1.047 8.954 1.00 0.00 N ATOM 427 CA GLU A 31 -5.122 1.280 10.204 1.00 0.00 C ATOM 428 C GLU A 31 -4.167 1.167 11.385 1.00 0.00 C ATOM 429 O GLU A 31 -4.298 1.885 12.379 1.00 0.00 O ATOM 430 CB GLU A 31 -6.272 0.283 10.359 1.00 0.00 C ATOM 431 CG GLU A 31 -7.160 0.560 11.561 1.00 0.00 C ATOM 432 CD GLU A 31 -7.338 -0.655 12.450 1.00 0.00 C ATOM 433 OE1 GLU A 31 -6.499 -0.860 13.352 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.316 -1.404 12.244 1.00 0.00 O ATOM 0 H GLU A 31 -4.742 0.242 8.422 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.536 2.288 10.183 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.882 0.301 9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.861 -0.723 10.446 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.730 1.373 12.146 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.137 0.898 11.215 1.00 0.00 H new ATOM 441 N ALA A 32 -3.198 0.268 11.265 1.00 0.00 N ATOM 442 CA ALA A 32 -2.214 0.068 12.317 1.00 0.00 C ATOM 443 C ALA A 32 -1.260 1.252 12.382 1.00 0.00 C ATOM 444 O ALA A 32 -0.816 1.646 13.460 1.00 0.00 O ATOM 445 CB ALA A 32 -1.447 -1.226 12.091 1.00 0.00 C ATOM 0 H ALA A 32 -3.074 -0.333 10.450 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.737 -0.007 13.271 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.715 -1.359 12.888 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.142 -2.066 12.093 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.934 -1.182 11.131 1.00 0.00 H new ATOM 451 N ILE A 33 -0.956 1.823 11.220 1.00 0.00 N ATOM 452 CA ILE A 33 -0.060 2.973 11.159 1.00 0.00 C ATOM 453 C ILE A 33 -0.707 4.195 11.792 1.00 0.00 C ATOM 454 O ILE A 33 -0.079 4.908 12.573 1.00 0.00 O ATOM 455 CB ILE A 33 0.352 3.329 9.716 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.577 2.062 8.884 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.604 4.197 9.732 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.150 2.328 7.507 1.00 0.00 C ATOM 0 H ILE A 33 -1.313 1.512 10.316 1.00 0.00 H new ATOM 0 HA ILE A 33 0.835 2.688 11.712 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.457 3.892 9.251 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.251 1.398 9.426 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.371 1.536 8.777 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.889 4.444 8.709 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.403 5.115 10.285 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.417 3.654 10.214 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.281 1.384 6.979 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.467 2.966 6.946 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.115 2.826 7.604 1.00 0.00 H new ATOM 470 N ILE A 34 -1.970 4.431 11.451 1.00 0.00 N ATOM 471 CA ILE A 34 -2.695 5.570 11.995 1.00 0.00 C ATOM 472 C ILE A 34 -2.805 5.463 13.509 1.00 0.00 C ATOM 473 O ILE A 34 -2.661 6.455 14.225 1.00 0.00 O ATOM 474 CB ILE A 34 -4.106 5.698 11.387 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.880 4.391 11.547 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.015 6.089 9.919 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.313 4.477 11.066 1.00 0.00 C ATOM 0 H ILE A 34 -2.508 3.853 10.805 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.127 6.463 11.732 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.644 6.481 11.922 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.366 3.604 10.996 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.874 4.100 12.598 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.019 6.176 9.503 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.501 7.046 9.829 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.460 5.326 9.373 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.803 3.514 11.209 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.842 5.242 11.634 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.327 4.737 10.008 1.00 0.00 H new ATOM 489 N LYS A 35 -3.040 4.250 13.996 1.00 0.00 N ATOM 490 CA LYS A 35 -3.147 4.017 15.429 1.00 0.00 C ATOM 491 C LYS A 35 -1.783 4.194 16.084 1.00 0.00 C ATOM 492 O LYS A 35 -1.664 4.789 17.158 1.00 0.00 O ATOM 493 CB LYS A 35 -3.687 2.612 15.706 1.00 0.00 C ATOM 494 CG LYS A 35 -4.438 2.496 17.024 1.00 0.00 C ATOM 495 CD LYS A 35 -5.945 2.498 16.813 1.00 0.00 C ATOM 496 CE LYS A 35 -6.610 3.660 17.533 1.00 0.00 C ATOM 497 NZ LYS A 35 -7.913 3.268 18.138 1.00 0.00 N ATOM 0 H LYS A 35 -3.160 3.416 13.421 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.843 4.742 15.851 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.351 2.320 14.892 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.856 1.906 15.708 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.143 1.578 17.532 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.160 3.324 17.676 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.163 2.557 15.747 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.364 1.558 17.173 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.945 4.032 18.313 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.768 4.479 16.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.333 4.089 18.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.557 2.937 17.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.760 2.504 18.827 1.00 0.00 H new ATOM 511 N GLY A 36 -0.755 3.685 15.418 1.00 0.00 N ATOM 512 CA GLY A 36 0.594 3.802 15.933 1.00 0.00 C ATOM 513 C GLY A 36 1.040 5.246 16.025 1.00 0.00 C ATOM 514 O GLY A 36 1.593 5.670 17.038 1.00 0.00 O ATOM 0 H GLY A 36 -0.832 3.192 14.528 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.647 3.342 16.920 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.278 3.251 15.287 1.00 0.00 H new ATOM 518 N LEU A 37 0.792 6.005 14.961 1.00 0.00 N ATOM 519 CA LEU A 37 1.165 7.413 14.920 1.00 0.00 C ATOM 520 C LEU A 37 0.441 8.196 16.008 1.00 0.00 C ATOM 521 O LEU A 37 0.998 9.119 16.600 1.00 0.00 O ATOM 522 CB LEU A 37 0.844 8.008 13.547 1.00 0.00 C ATOM 523 CG LEU A 37 1.618 7.399 12.377 1.00 0.00 C ATOM 524 CD1 LEU A 37 0.765 7.395 11.117 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.913 8.162 12.143 1.00 0.00 C ATOM 0 H LEU A 37 0.333 5.666 14.115 1.00 0.00 H new ATOM 0 HA LEU A 37 2.238 7.485 15.097 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.223 7.889 13.357 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.045 9.079 13.577 1.00 0.00 H new ATOM 0 HG LEU A 37 1.866 6.367 12.626 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.332 6.958 10.295 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.136 6.806 11.289 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.487 8.418 10.863 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.452 7.716 11.307 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.686 9.203 11.914 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.531 8.114 13.040 1.00 0.00 H new ATOM 537 N ALA A 38 -0.809 7.820 16.266 1.00 0.00 N ATOM 538 CA ALA A 38 -1.613 8.489 17.282 1.00 0.00 C ATOM 539 C ALA A 38 -0.956 8.394 18.655 1.00 0.00 C ATOM 540 O ALA A 38 -1.060 9.313 19.467 1.00 0.00 O ATOM 541 CB ALA A 38 -3.013 7.894 17.322 1.00 0.00 C ATOM 0 H ALA A 38 -1.285 7.057 15.786 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.685 9.544 17.016 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.603 8.402 18.085 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.490 8.021 16.350 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.950 6.832 17.560 1.00 0.00 H new ATOM 547 N ARG A 39 -0.284 7.276 18.909 1.00 0.00 N ATOM 548 CA ARG A 39 0.384 7.065 20.189 1.00 0.00 C ATOM 549 C ARG A 39 1.885 7.323 20.085 1.00 0.00 C ATOM 550 O ARG A 39 2.545 7.598 21.087 1.00 0.00 O ATOM 551 CB ARG A 39 0.131 5.640 20.690 1.00 0.00 C ATOM 552 CG ARG A 39 -0.932 5.558 21.773 1.00 0.00 C ATOM 553 CD ARG A 39 -1.902 4.414 21.521 1.00 0.00 C ATOM 554 NE ARG A 39 -2.924 4.327 22.560 1.00 0.00 N ATOM 555 CZ ARG A 39 -4.079 3.681 22.414 1.00 0.00 C ATOM 556 NH1 ARG A 39 -4.361 3.062 21.274 1.00 0.00 N ATOM 557 NH2 ARG A 39 -4.952 3.651 23.411 1.00 0.00 N ATOM 0 H ARG A 39 -0.187 6.505 18.249 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.032 7.777 20.902 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.170 5.016 19.849 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.064 5.228 21.075 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.454 5.423 22.743 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.481 6.498 21.816 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.381 4.551 20.551 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.351 3.475 21.474 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.742 4.789 23.451 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.691 3.080 20.505 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.247 2.569 21.167 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.739 4.123 24.290 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.837 3.156 23.299 1.00 0.00 H new ATOM 571 N PHE A 40 2.422 7.232 18.872 1.00 0.00 N ATOM 572 CA PHE A 40 3.845 7.455 18.652 1.00 0.00 C ATOM 573 C PHE A 40 4.088 8.780 17.935 1.00 0.00 C ATOM 574 O PHE A 40 3.531 9.029 16.867 1.00 0.00 O ATOM 575 CB PHE A 40 4.438 6.307 17.835 1.00 0.00 C ATOM 576 CG PHE A 40 4.633 5.044 18.625 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.560 4.437 19.258 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.887 4.467 18.738 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.735 3.276 19.986 1.00 0.00 C ATOM 580 CE2 PHE A 40 6.069 3.305 19.464 1.00 0.00 C ATOM 581 CZ PHE A 40 4.990 2.709 20.089 1.00 0.00 C ATOM 0 H PHE A 40 1.894 7.006 18.029 1.00 0.00 H new ATOM 0 HA PHE A 40 4.335 7.496 19.625 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.784 6.099 16.989 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.398 6.621 17.426 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.576 4.876 19.181 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.733 4.931 18.253 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.891 2.812 20.474 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.052 2.864 19.543 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.128 1.801 20.657 1.00 0.00 H new ATOM 591 N THR A 41 4.924 9.623 18.532 1.00 0.00 N ATOM 592 CA THR A 41 5.244 10.923 17.952 1.00 0.00 C ATOM 593 C THR A 41 6.370 11.601 18.728 1.00 0.00 C ATOM 594 O THR A 41 6.339 12.810 18.960 1.00 0.00 O ATOM 595 CB THR A 41 4.002 11.817 17.938 1.00 0.00 C ATOM 596 OG1 THR A 41 3.127 11.476 18.998 1.00 0.00 O ATOM 597 CG2 THR A 41 3.217 11.729 16.647 1.00 0.00 C ATOM 0 H THR A 41 5.392 9.430 19.417 1.00 0.00 H new ATOM 0 HA THR A 41 5.579 10.766 16.927 1.00 0.00 H new ATOM 0 HB THR A 41 4.376 12.835 18.048 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.340 12.059 18.973 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.350 12.387 16.703 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.851 12.034 15.814 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.884 10.703 16.493 1.00 0.00 H new ATOM 605 N LYS A 42 7.364 10.814 19.126 1.00 0.00 N ATOM 606 CA LYS A 42 8.501 11.336 19.876 1.00 0.00 C ATOM 607 C LYS A 42 9.766 11.321 19.023 1.00 0.00 C ATOM 608 O LYS A 42 10.802 10.801 19.438 1.00 0.00 O ATOM 609 CB LYS A 42 8.718 10.515 21.149 1.00 0.00 C ATOM 610 CG LYS A 42 7.691 10.797 22.236 1.00 0.00 C ATOM 611 CD LYS A 42 8.341 11.367 23.486 1.00 0.00 C ATOM 612 CE LYS A 42 8.721 12.827 23.301 1.00 0.00 C ATOM 613 NZ LYS A 42 9.984 13.169 24.012 1.00 0.00 N ATOM 0 H LYS A 42 7.405 9.812 18.942 1.00 0.00 H new ATOM 0 HA LYS A 42 8.283 12.368 20.151 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.687 9.455 20.898 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.715 10.721 21.539 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.946 11.499 21.860 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.164 9.877 22.487 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.656 11.272 24.329 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.231 10.787 23.731 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.834 13.040 22.238 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.914 13.461 23.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 10.207 14.173 23.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.869 12.990 25.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.760 12.583 23.643 1.00 0.00 H new ATOM 627 N GLY A 43 9.675 11.897 17.829 1.00 0.00 N ATOM 628 CA GLY A 43 10.818 11.940 16.937 1.00 0.00 C ATOM 629 C GLY A 43 10.579 12.823 15.728 1.00 0.00 C ATOM 630 O GLY A 43 9.493 13.381 15.563 1.00 0.00 O ATOM 0 H GLY A 43 8.830 12.335 17.463 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.687 12.305 17.483 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.053 10.929 16.604 1.00 0.00 H new ATOM 634 N GLN A 44 11.594 12.949 14.880 1.00 0.00 N ATOM 635 CA GLN A 44 11.489 13.769 13.678 1.00 0.00 C ATOM 636 C GLN A 44 10.696 13.046 12.593 1.00 0.00 C ATOM 637 O GLN A 44 10.022 13.676 11.778 1.00 0.00 O ATOM 638 CB GLN A 44 12.883 14.129 13.158 1.00 0.00 C ATOM 639 CG GLN A 44 13.321 15.539 13.519 1.00 0.00 C ATOM 640 CD GLN A 44 13.446 15.747 15.015 1.00 0.00 C ATOM 641 OE1 GLN A 44 12.671 16.491 15.617 1.00 0.00 O ATOM 642 NE2 GLN A 44 14.427 15.089 15.624 1.00 0.00 N ATOM 0 H GLN A 44 12.499 12.494 15.002 1.00 0.00 H new ATOM 0 HA GLN A 44 10.959 14.685 13.938 1.00 0.00 H new ATOM 0 HB2 GLN A 44 13.606 13.419 13.559 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.897 14.020 12.074 1.00 0.00 H new ATOM 0 HG2 GLN A 44 14.280 15.750 13.046 1.00 0.00 H new ATOM 0 HG3 GLN A 44 12.603 16.253 13.116 1.00 0.00 H new ATOM 0 HE21 GLN A 44 15.046 14.483 15.085 1.00 0.00 H new ATOM 0 HE22 GLN A 44 14.561 15.190 16.630 1.00 0.00 H new ATOM 651 N GLN A 45 10.783 11.719 12.588 1.00 0.00 N ATOM 652 CA GLN A 45 10.073 10.910 11.603 1.00 0.00 C ATOM 653 C GLN A 45 9.233 9.836 12.285 1.00 0.00 C ATOM 654 O GLN A 45 9.599 8.660 12.298 1.00 0.00 O ATOM 655 CB GLN A 45 11.066 10.260 10.636 1.00 0.00 C ATOM 656 CG GLN A 45 12.126 11.217 10.118 1.00 0.00 C ATOM 657 CD GLN A 45 11.631 12.065 8.962 1.00 0.00 C ATOM 658 OE1 GLN A 45 10.427 12.205 8.751 1.00 0.00 O ATOM 659 NE2 GLN A 45 12.563 12.636 8.207 1.00 0.00 N ATOM 0 H GLN A 45 11.338 11.182 13.254 1.00 0.00 H new ATOM 0 HA GLN A 45 9.406 11.566 11.043 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.556 9.426 11.138 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.518 9.846 9.790 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.450 11.869 10.930 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.999 10.648 9.799 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.550 12.492 8.419 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.291 13.218 7.415 1.00 0.00 H new ATOM 668 N ARG A 46 8.104 10.247 12.854 1.00 0.00 N ATOM 669 CA ARG A 46 7.211 9.320 13.539 1.00 0.00 C ATOM 670 C ARG A 46 6.729 8.223 12.594 1.00 0.00 C ATOM 671 O ARG A 46 6.390 7.122 13.029 1.00 0.00 O ATOM 672 CB ARG A 46 6.010 10.071 14.119 1.00 0.00 C ATOM 673 CG ARG A 46 5.403 11.083 13.161 1.00 0.00 C ATOM 674 CD ARG A 46 3.893 11.169 13.320 1.00 0.00 C ATOM 675 NE ARG A 46 3.455 12.516 13.679 1.00 0.00 N ATOM 676 CZ ARG A 46 2.182 12.909 13.670 1.00 0.00 C ATOM 677 NH1 ARG A 46 1.221 12.061 13.326 1.00 0.00 N ATOM 678 NH2 ARG A 46 1.871 14.153 14.008 1.00 0.00 N ATOM 0 H ARG A 46 7.786 11.216 12.854 1.00 0.00 H new ATOM 0 HA ARG A 46 7.769 8.854 14.351 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.245 9.349 14.405 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.319 10.585 15.029 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.845 12.064 13.339 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.646 10.805 12.135 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.413 10.868 12.389 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.569 10.466 14.087 1.00 0.00 H new ATOM 0 HE ARG A 46 4.165 13.195 13.952 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.455 11.103 13.067 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.248 12.367 13.321 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.606 14.808 14.275 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.897 14.455 14.001 1.00 0.00 H new ATOM 692 N PHE A 47 6.697 8.528 11.299 1.00 0.00 N ATOM 693 CA PHE A 47 6.254 7.567 10.294 1.00 0.00 C ATOM 694 C PHE A 47 7.218 6.390 10.196 1.00 0.00 C ATOM 695 O PHE A 47 6.798 5.234 10.134 1.00 0.00 O ATOM 696 CB PHE A 47 6.127 8.249 8.930 1.00 0.00 C ATOM 697 CG PHE A 47 5.403 9.563 8.984 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.048 9.610 9.269 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.079 10.750 8.754 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.380 10.818 9.323 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.416 11.962 8.807 1.00 0.00 C ATOM 702 CZ PHE A 47 4.065 11.996 9.092 1.00 0.00 C ATOM 0 H PHE A 47 6.973 9.434 10.921 1.00 0.00 H new ATOM 0 HA PHE A 47 5.279 7.187 10.599 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.123 8.409 8.518 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.602 7.582 8.246 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.508 8.692 9.451 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.135 10.728 8.531 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.323 10.842 9.546 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.954 12.881 8.626 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.545 12.941 9.134 1.00 0.00 H new ATOM 712 N GLN A 48 8.510 6.688 10.178 1.00 0.00 N ATOM 713 CA GLN A 48 9.528 5.651 10.085 1.00 0.00 C ATOM 714 C GLN A 48 9.601 4.846 11.381 1.00 0.00 C ATOM 715 O GLN A 48 9.598 3.615 11.361 1.00 0.00 O ATOM 716 CB GLN A 48 10.892 6.270 9.770 1.00 0.00 C ATOM 717 CG GLN A 48 11.374 5.997 8.354 1.00 0.00 C ATOM 718 CD GLN A 48 12.829 6.364 8.151 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.438 7.026 8.993 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.398 5.935 7.031 1.00 0.00 N ATOM 0 H GLN A 48 8.878 7.638 10.227 1.00 0.00 H new ATOM 0 HA GLN A 48 9.253 4.975 9.275 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.837 7.348 9.924 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.628 5.885 10.476 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.235 4.941 8.124 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.760 6.560 7.651 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.857 5.389 6.361 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.377 6.151 6.841 1.00 0.00 H new ATOM 729 N GLN A 49 9.669 5.552 12.506 1.00 0.00 N ATOM 730 CA GLN A 49 9.744 4.905 13.813 1.00 0.00 C ATOM 731 C GLN A 49 8.527 4.018 14.053 1.00 0.00 C ATOM 732 O GLN A 49 8.660 2.850 14.416 1.00 0.00 O ATOM 733 CB GLN A 49 9.849 5.955 14.920 1.00 0.00 C ATOM 734 CG GLN A 49 10.616 5.477 16.142 1.00 0.00 C ATOM 735 CD GLN A 49 11.784 6.380 16.491 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.602 7.467 17.037 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.993 5.930 16.174 1.00 0.00 N ATOM 0 H GLN A 49 9.674 6.571 12.539 1.00 0.00 H new ATOM 0 HA GLN A 49 10.636 4.279 13.829 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.336 6.844 14.521 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.845 6.251 15.225 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.937 5.422 16.993 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.984 4.467 15.963 1.00 0.00 H new ATOM 0 HE21 GLN A 49 13.097 5.022 15.722 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.818 6.493 16.383 1.00 0.00 H new ATOM 746 N ILE A 50 7.341 4.580 13.843 1.00 0.00 N ATOM 747 CA ILE A 50 6.103 3.834 14.032 1.00 0.00 C ATOM 748 C ILE A 50 6.037 2.651 13.074 1.00 0.00 C ATOM 749 O ILE A 50 5.562 1.574 13.429 1.00 0.00 O ATOM 750 CB ILE A 50 4.865 4.739 13.830 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.607 4.065 14.387 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.681 5.089 12.358 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.149 2.863 13.590 1.00 0.00 C ATOM 0 H ILE A 50 7.212 5.546 13.543 1.00 0.00 H new ATOM 0 HA ILE A 50 6.097 3.464 15.057 1.00 0.00 H new ATOM 0 HB ILE A 50 5.030 5.666 14.380 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.798 3.756 15.415 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.799 4.796 14.419 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.804 5.726 12.242 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.563 5.617 11.997 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.544 4.174 11.781 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.254 2.442 14.048 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.925 3.168 12.568 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.938 2.111 13.579 1.00 0.00 H new ATOM 765 N TYR A 51 6.526 2.865 11.856 1.00 0.00 N ATOM 766 CA TYR A 51 6.534 1.823 10.835 1.00 0.00 C ATOM 767 C TYR A 51 7.220 0.562 11.351 1.00 0.00 C ATOM 768 O TYR A 51 6.665 -0.536 11.275 1.00 0.00 O ATOM 769 CB TYR A 51 7.240 2.331 9.574 1.00 0.00 C ATOM 770 CG TYR A 51 7.437 1.273 8.511 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.390 0.451 8.117 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.675 1.099 7.902 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.569 -0.518 7.148 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.861 0.134 6.932 1.00 0.00 C ATOM 775 CZ TYR A 51 7.806 -0.672 6.558 1.00 0.00 C ATOM 776 OH TYR A 51 7.988 -1.635 5.593 1.00 0.00 O ATOM 0 H TYR A 51 6.923 3.754 11.552 1.00 0.00 H new ATOM 0 HA TYR A 51 5.502 1.573 10.590 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.661 3.152 9.152 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.212 2.737 9.853 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.419 0.571 8.575 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.504 1.728 8.192 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.745 -1.151 6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.828 0.011 6.468 1.00 0.00 H new ATOM 0 HH TYR A 51 8.945 -1.733 5.405 1.00 0.00 H new ATOM 786 N TYR A 52 8.426 0.731 11.873 1.00 0.00 N ATOM 787 CA TYR A 52 9.195 -0.390 12.404 1.00 0.00 C ATOM 788 C TYR A 52 8.553 -0.949 13.669 1.00 0.00 C ATOM 789 O TYR A 52 8.689 -2.134 13.972 1.00 0.00 O ATOM 790 CB TYR A 52 10.631 0.045 12.702 1.00 0.00 C ATOM 791 CG TYR A 52 11.447 0.337 11.463 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.648 -0.639 10.494 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.019 1.588 11.262 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.395 -0.376 9.362 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.765 1.859 10.132 1.00 0.00 C ATOM 796 CZ TYR A 52 12.952 0.873 9.185 1.00 0.00 C ATOM 797 OH TYR A 52 13.696 1.139 8.059 1.00 0.00 O ATOM 0 H TYR A 52 8.896 1.634 11.941 1.00 0.00 H new ATOM 0 HA TYR A 52 9.206 -1.175 11.648 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.609 0.936 13.330 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.127 -0.738 13.277 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.213 -1.619 10.628 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.877 2.361 12.002 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.542 -1.146 8.619 1.00 0.00 H new ATOM 0 HE2 TYR A 52 13.200 2.837 9.990 1.00 0.00 H new ATOM 0 HH TYR A 52 14.015 2.065 8.089 1.00 0.00 H new ATOM 807 N ALA A 53 7.859 -0.089 14.410 1.00 0.00 N ATOM 808 CA ALA A 53 7.208 -0.506 15.646 1.00 0.00 C ATOM 809 C ALA A 53 6.041 -1.445 15.374 1.00 0.00 C ATOM 810 O ALA A 53 5.958 -2.530 15.948 1.00 0.00 O ATOM 811 CB ALA A 53 6.735 0.712 16.426 1.00 0.00 C ATOM 0 H ALA A 53 7.734 0.896 14.177 1.00 0.00 H new ATOM 0 HA ALA A 53 7.940 -1.051 16.242 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.250 0.388 17.347 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.590 1.343 16.668 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.026 1.278 15.822 1.00 0.00 H new ATOM 817 N TYR A 54 5.143 -1.023 14.494 1.00 0.00 N ATOM 818 CA TYR A 54 3.979 -1.830 14.146 1.00 0.00 C ATOM 819 C TYR A 54 4.340 -2.945 13.160 1.00 0.00 C ATOM 820 O TYR A 54 3.481 -3.733 12.765 1.00 0.00 O ATOM 821 CB TYR A 54 2.861 -0.941 13.580 1.00 0.00 C ATOM 822 CG TYR A 54 2.846 -0.825 12.068 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.244 -1.799 11.284 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.429 0.263 11.429 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.223 -1.695 9.906 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.412 0.375 10.053 1.00 0.00 C ATOM 827 CZ TYR A 54 2.807 -0.606 9.296 1.00 0.00 C ATOM 828 OH TYR A 54 2.789 -0.498 7.924 1.00 0.00 O ATOM 0 H TYR A 54 5.197 -0.128 14.008 1.00 0.00 H new ATOM 0 HA TYR A 54 3.618 -2.306 15.058 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.900 -1.336 13.910 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.959 0.057 14.006 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.784 -2.653 11.759 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.903 1.034 12.019 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.752 -2.463 9.311 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.870 1.227 9.572 1.00 0.00 H new ATOM 0 HH TYR A 54 2.854 -1.391 7.525 1.00 0.00 H new ATOM 838 N ARG A 55 5.612 -3.010 12.765 1.00 0.00 N ATOM 839 CA ARG A 55 6.070 -4.030 11.827 1.00 0.00 C ATOM 840 C ARG A 55 5.698 -5.428 12.314 1.00 0.00 C ATOM 841 O ARG A 55 6.449 -6.060 13.056 1.00 0.00 O ATOM 842 CB ARG A 55 7.584 -3.933 11.634 1.00 0.00 C ATOM 843 CG ARG A 55 8.033 -4.203 10.207 1.00 0.00 C ATOM 844 CD ARG A 55 9.513 -3.906 10.024 1.00 0.00 C ATOM 845 NE ARG A 55 10.356 -4.902 10.681 1.00 0.00 N ATOM 846 CZ ARG A 55 11.643 -5.089 10.395 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.237 -4.352 9.463 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.338 -6.014 11.041 1.00 0.00 N ATOM 0 H ARG A 55 6.340 -2.369 13.080 1.00 0.00 H new ATOM 0 HA ARG A 55 5.576 -3.854 10.872 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.917 -2.938 11.929 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.073 -4.643 12.301 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.836 -5.244 9.953 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.450 -3.591 9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.748 -3.877 8.960 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.737 -2.918 10.427 1.00 0.00 H new ATOM 0 HE ARG A 55 9.934 -5.489 11.401 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.707 -3.639 8.962 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.223 -4.499 9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.887 -6.583 11.758 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.324 -6.157 10.822 1.00 0.00 H new ATOM 862 N SER A 56 4.532 -5.902 11.888 1.00 0.00 N ATOM 863 CA SER A 56 4.053 -7.223 12.277 1.00 0.00 C ATOM 864 C SER A 56 2.767 -7.569 11.534 1.00 0.00 C ATOM 865 O SER A 56 2.583 -8.699 11.083 1.00 0.00 O ATOM 866 CB SER A 56 3.818 -7.280 13.787 1.00 0.00 C ATOM 867 OG SER A 56 2.657 -6.553 14.150 1.00 0.00 O ATOM 0 H SER A 56 3.900 -5.390 11.272 1.00 0.00 H new ATOM 0 HA SER A 56 4.815 -7.955 12.011 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.715 -8.318 14.103 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.684 -6.873 14.309 1.00 0.00 H new ATOM 0 HG SER A 56 2.717 -5.642 13.794 1.00 0.00 H new ATOM 873 N VAL A 57 1.882 -6.585 11.406 1.00 0.00 N ATOM 874 CA VAL A 57 0.617 -6.783 10.712 1.00 0.00 C ATOM 875 C VAL A 57 0.844 -7.053 9.229 1.00 0.00 C ATOM 876 O VAL A 57 0.240 -7.956 8.651 1.00 0.00 O ATOM 877 CB VAL A 57 -0.310 -5.561 10.863 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.698 -5.360 12.320 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.354 -4.312 10.303 1.00 0.00 C ATOM 0 H VAL A 57 2.019 -5.644 11.774 1.00 0.00 H new ATOM 0 HA VAL A 57 0.138 -7.648 11.171 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.219 -5.747 10.292 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.352 -4.493 12.406 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.220 -6.246 12.683 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.200 -5.198 12.917 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.316 -3.460 10.419 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.281 -4.120 10.843 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.573 -4.460 9.246 1.00 0.00 H new ATOM 889 N TRP A 58 1.724 -6.265 8.620 1.00 0.00 N ATOM 890 CA TRP A 58 2.035 -6.421 7.204 1.00 0.00 C ATOM 891 C TRP A 58 3.186 -7.408 7.013 1.00 0.00 C ATOM 892 O TRP A 58 3.496 -8.191 7.909 1.00 0.00 O ATOM 893 CB TRP A 58 2.401 -5.067 6.592 1.00 0.00 C ATOM 894 CG TRP A 58 1.831 -4.825 5.219 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.829 -3.637 4.546 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.186 -5.775 4.349 1.00 0.00 C ATOM 897 NE1 TRP A 58 1.225 -3.782 3.323 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.823 -5.082 3.176 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.878 -7.138 4.441 1.00 0.00 C ATOM 900 CZ2 TRP A 58 0.172 -5.702 2.112 1.00 0.00 C ATOM 901 CZ3 TRP A 58 0.233 -7.751 3.382 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.113 -7.033 2.232 1.00 0.00 C ATOM 0 H TRP A 58 2.234 -5.513 9.084 1.00 0.00 H new ATOM 0 HA TRP A 58 1.152 -6.813 6.698 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.056 -4.277 7.259 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.487 -4.988 6.539 1.00 0.00 H new ATOM 0 HD1 TRP A 58 2.244 -2.714 4.923 1.00 0.00 H new ATOM 0 HE1 TRP A 58 1.096 -3.041 2.634 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.140 -7.701 5.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.098 -5.150 1.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.008 -8.802 3.444 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -0.616 -7.541 1.422 1.00 0.00 H new ATOM 913 N HIS A 59 3.822 -7.357 5.844 1.00 0.00 N ATOM 914 CA HIS A 59 4.945 -8.240 5.548 1.00 0.00 C ATOM 915 C HIS A 59 6.270 -7.534 5.834 1.00 0.00 C ATOM 916 O HIS A 59 6.617 -6.561 5.162 1.00 0.00 O ATOM 917 CB HIS A 59 4.892 -8.692 4.087 1.00 0.00 C ATOM 918 CG HIS A 59 4.838 -10.179 3.922 1.00 0.00 C ATOM 919 ND1 HIS A 59 4.173 -11.009 4.801 1.00 0.00 N ATOM 920 CD2 HIS A 59 5.367 -10.987 2.972 1.00 0.00 C ATOM 921 CE1 HIS A 59 4.298 -12.262 4.400 1.00 0.00 C ATOM 922 NE2 HIS A 59 5.017 -12.276 3.293 1.00 0.00 N ATOM 0 H HIS A 59 3.579 -6.715 5.089 1.00 0.00 H new ATOM 0 HA HIS A 59 4.874 -9.118 6.190 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.017 -8.250 3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.768 -8.308 3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.954 -10.676 2.121 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.882 -13.128 4.894 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.271 -13.109 2.762 1.00 0.00 H new ATOM 979 N THR A 63 10.041 -1.378 4.043 1.00 0.00 N ATOM 980 CA THR A 63 9.341 -0.685 2.968 1.00 0.00 C ATOM 981 C THR A 63 8.837 0.682 3.424 1.00 0.00 C ATOM 982 O THR A 63 7.640 0.963 3.366 1.00 0.00 O ATOM 983 CB THR A 63 8.171 -1.536 2.464 1.00 0.00 C ATOM 984 OG1 THR A 63 8.331 -2.888 2.854 1.00 0.00 O ATOM 985 CG2 THR A 63 8.019 -1.510 0.958 1.00 0.00 C ATOM 0 HA THR A 63 10.048 -0.529 2.153 1.00 0.00 H new ATOM 0 HB THR A 63 7.280 -1.097 2.912 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.989 -2.944 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.173 -2.132 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.847 -0.486 0.627 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.928 -1.893 0.494 1.00 0.00 H new ATOM 993 N VAL A 64 9.759 1.534 3.865 1.00 0.00 N ATOM 994 CA VAL A 64 9.396 2.875 4.310 1.00 0.00 C ATOM 995 C VAL A 64 8.689 3.620 3.187 1.00 0.00 C ATOM 996 O VAL A 64 7.730 4.361 3.418 1.00 0.00 O ATOM 997 CB VAL A 64 10.630 3.676 4.775 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.261 5.123 5.071 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.255 3.022 5.998 1.00 0.00 C ATOM 0 H VAL A 64 10.755 1.322 3.923 1.00 0.00 H new ATOM 0 HA VAL A 64 8.725 2.772 5.162 1.00 0.00 H new ATOM 0 HB VAL A 64 11.362 3.674 3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.149 5.665 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.862 5.588 4.170 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.508 5.153 5.859 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.124 3.598 6.314 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.525 2.992 6.807 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.564 2.006 5.750 1.00 0.00 H new ATOM 1009 N SER A 65 9.151 3.396 1.959 1.00 0.00 N ATOM 1010 CA SER A 65 8.547 4.024 0.794 1.00 0.00 C ATOM 1011 C SER A 65 7.069 3.669 0.741 1.00 0.00 C ATOM 1012 O SER A 65 6.215 4.516 0.475 1.00 0.00 O ATOM 1013 CB SER A 65 9.248 3.573 -0.488 1.00 0.00 C ATOM 1014 OG SER A 65 9.336 4.634 -1.422 1.00 0.00 O ATOM 0 H SER A 65 9.940 2.785 1.749 1.00 0.00 H new ATOM 0 HA SER A 65 8.658 5.105 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.248 3.210 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 65 8.702 2.739 -0.930 1.00 0.00 H new ATOM 0 HG SER A 65 9.790 4.320 -2.232 1.00 0.00 H new ATOM 1020 N GLN A 66 6.774 2.404 1.032 1.00 0.00 N ATOM 1021 CA GLN A 66 5.398 1.935 1.051 1.00 0.00 C ATOM 1022 C GLN A 66 4.616 2.710 2.101 1.00 0.00 C ATOM 1023 O GLN A 66 3.451 3.055 1.899 1.00 0.00 O ATOM 1024 CB GLN A 66 5.345 0.435 1.349 1.00 0.00 C ATOM 1025 CG GLN A 66 4.986 -0.410 0.139 1.00 0.00 C ATOM 1026 CD GLN A 66 3.490 -0.473 -0.106 1.00 0.00 C ATOM 1027 OE1 GLN A 66 2.821 -1.419 0.304 1.00 0.00 O ATOM 1028 NE2 GLN A 66 2.960 0.542 -0.779 1.00 0.00 N ATOM 0 H GLN A 66 7.468 1.691 1.256 1.00 0.00 H new ATOM 0 HA GLN A 66 4.951 2.102 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.314 0.114 1.732 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.615 0.255 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 66 5.478 -0.001 -0.744 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.370 -1.420 0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.554 1.306 -1.100 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.959 0.557 -0.974 1.00 0.00 H new ATOM 1037 N LEU A 67 5.280 2.998 3.218 1.00 0.00 N ATOM 1038 CA LEU A 67 4.669 3.752 4.305 1.00 0.00 C ATOM 1039 C LEU A 67 4.118 5.064 3.781 1.00 0.00 C ATOM 1040 O LEU A 67 2.958 5.406 4.015 1.00 0.00 O ATOM 1041 CB LEU A 67 5.694 4.014 5.409 1.00 0.00 C ATOM 1042 CG LEU A 67 5.100 4.279 6.791 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.207 5.508 6.756 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.323 3.066 7.274 1.00 0.00 C ATOM 0 H LEU A 67 6.245 2.718 3.392 1.00 0.00 H new ATOM 0 HA LEU A 67 3.850 3.166 4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.362 3.155 5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.304 4.870 5.122 1.00 0.00 H new ATOM 0 HG LEU A 67 5.915 4.466 7.491 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.791 5.684 7.748 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.793 6.375 6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.396 5.348 6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.906 3.270 8.260 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.515 2.850 6.576 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.991 2.206 7.333 1.00 0.00 H new ATOM 1056 N TYR A 68 4.953 5.784 3.049 1.00 0.00 N ATOM 1057 CA TYR A 68 4.545 7.049 2.464 1.00 0.00 C ATOM 1058 C TYR A 68 3.421 6.814 1.462 1.00 0.00 C ATOM 1059 O TYR A 68 2.581 7.686 1.238 1.00 0.00 O ATOM 1060 CB TYR A 68 5.732 7.731 1.776 1.00 0.00 C ATOM 1061 CG TYR A 68 6.877 8.080 2.710 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.814 7.800 4.073 1.00 0.00 C ATOM 1063 CD2 TYR A 68 8.024 8.695 2.222 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.860 8.123 4.917 1.00 0.00 C ATOM 1065 CE2 TYR A 68 9.074 9.020 3.061 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.988 8.731 4.406 1.00 0.00 C ATOM 1067 OH TYR A 68 10.030 9.054 5.244 1.00 0.00 O ATOM 0 H TYR A 68 5.916 5.514 2.847 1.00 0.00 H new ATOM 0 HA TYR A 68 4.186 7.704 3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.107 7.076 0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.382 8.643 1.292 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.933 7.323 4.477 1.00 0.00 H new ATOM 0 HD2 TYR A 68 8.096 8.923 1.169 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.794 7.900 5.972 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.957 9.498 2.664 1.00 0.00 H new ATOM 0 HH TYR A 68 10.748 9.475 4.726 1.00 0.00 H new ATOM 1077 N ASP A 69 3.411 5.623 0.865 1.00 0.00 N ATOM 1078 CA ASP A 69 2.390 5.265 -0.113 1.00 0.00 C ATOM 1079 C ASP A 69 1.011 5.184 0.531 1.00 0.00 C ATOM 1080 O ASP A 69 0.052 5.779 0.035 1.00 0.00 O ATOM 1081 CB ASP A 69 2.737 3.934 -0.784 1.00 0.00 C ATOM 1082 CG ASP A 69 3.055 4.097 -2.258 1.00 0.00 C ATOM 1083 OD1 ASP A 69 3.703 5.102 -2.618 1.00 0.00 O ATOM 1084 OD2 ASP A 69 2.657 3.218 -3.052 1.00 0.00 O ATOM 0 H ASP A 69 4.099 4.891 1.043 1.00 0.00 H new ATOM 0 HA ASP A 69 2.365 6.049 -0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.592 3.487 -0.278 1.00 0.00 H new ATOM 0 HB3 ASP A 69 1.902 3.243 -0.669 1.00 0.00 H new ATOM 1089 N HIS A 70 0.910 4.464 1.642 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.372 4.346 2.338 1.00 0.00 C ATOM 1091 C HIS A 70 -0.673 5.637 3.077 1.00 0.00 C ATOM 1092 O HIS A 70 -1.829 6.041 3.206 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.403 3.165 3.323 1.00 0.00 C ATOM 1094 CG HIS A 70 0.776 2.248 3.245 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.786 2.256 4.178 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.098 1.287 2.348 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.680 1.341 3.861 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.288 0.736 2.756 1.00 0.00 N ATOM 0 H HIS A 70 1.683 3.960 2.077 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.134 4.156 1.582 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.472 3.559 4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.308 2.585 3.144 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.836 2.873 4.988 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.527 1.006 1.476 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.582 1.123 4.413 1.00 0.00 H new ATOM 1107 N TRP A 71 0.383 6.284 3.550 1.00 0.00 N ATOM 1108 CA TRP A 71 0.250 7.537 4.270 1.00 0.00 C ATOM 1109 C TRP A 71 -0.150 8.658 3.317 1.00 0.00 C ATOM 1110 O TRP A 71 -0.846 9.597 3.705 1.00 0.00 O ATOM 1111 CB TRP A 71 1.560 7.878 4.977 1.00 0.00 C ATOM 1112 CG TRP A 71 1.431 9.018 5.938 1.00 0.00 C ATOM 1113 CD1 TRP A 71 2.189 10.153 5.972 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.483 9.136 7.005 1.00 0.00 C ATOM 1115 NE1 TRP A 71 1.769 10.970 6.994 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.724 10.367 7.644 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.547 8.320 7.482 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.028 10.800 8.733 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -1.292 8.751 8.564 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -1.029 9.982 9.179 1.00 0.00 C ATOM 0 H TRP A 71 1.344 5.958 3.446 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.533 7.429 5.020 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.916 6.998 5.513 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.315 8.124 4.230 1.00 0.00 H new ATOM 0 HD1 TRP A 71 3.000 10.376 5.295 1.00 0.00 H new ATOM 0 HE1 TRP A 71 2.170 11.878 7.230 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.757 7.370 7.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 0.172 11.749 9.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.090 8.128 8.941 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.629 10.291 10.022 1.00 0.00 H new ATOM 1131 N ARG A 72 0.282 8.549 2.061 1.00 0.00 N ATOM 1132 CA ARG A 72 -0.047 9.550 1.055 1.00 0.00 C ATOM 1133 C ARG A 72 -1.513 9.440 0.661 1.00 0.00 C ATOM 1134 O ARG A 72 -2.237 10.435 0.619 1.00 0.00 O ATOM 1135 CB ARG A 72 0.839 9.383 -0.183 1.00 0.00 C ATOM 1136 CG ARG A 72 2.111 10.213 -0.140 1.00 0.00 C ATOM 1137 CD ARG A 72 2.850 10.166 -1.467 1.00 0.00 C ATOM 1138 NE ARG A 72 4.287 10.371 -1.303 1.00 0.00 N ATOM 1139 CZ ARG A 72 5.194 10.039 -2.218 1.00 0.00 C ATOM 1140 NH1 ARG A 72 4.818 9.483 -3.363 1.00 0.00 N ATOM 1141 NH2 ARG A 72 6.481 10.263 -1.990 1.00 0.00 N ATOM 0 H ARG A 72 0.858 7.780 1.720 1.00 0.00 H new ATOM 0 HA ARG A 72 0.133 10.536 1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.105 8.331 -0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.266 9.658 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.865 11.246 0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.761 9.844 0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.674 9.203 -1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.449 10.931 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 72 4.615 10.794 -0.435 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.830 9.308 -3.545 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.517 9.230 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.777 10.690 -1.112 1.00 0.00 H new ATOM 0 HH22 ARG A 72 7.175 10.008 -2.692 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.945 8.218 0.382 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.325 7.983 0.003 1.00 0.00 C ATOM 1157 C GLY A 73 -4.290 8.342 1.114 1.00 0.00 C ATOM 1158 O GLY A 73 -5.410 8.785 0.853 1.00 0.00 O ATOM 0 H GLY A 73 -1.362 7.382 0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.561 8.569 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.454 6.934 -0.264 1.00 0.00 H new ATOM 1162 N THR A 74 -3.854 8.156 2.355 1.00 0.00 N ATOM 1163 CA THR A 74 -4.686 8.467 3.511 1.00 0.00 C ATOM 1164 C THR A 74 -4.789 9.975 3.708 1.00 0.00 C ATOM 1165 O THR A 74 -5.839 10.491 4.094 1.00 0.00 O ATOM 1166 CB THR A 74 -4.112 7.814 4.771 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.967 6.417 4.590 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.968 8.033 6.000 1.00 0.00 C ATOM 0 H THR A 74 -2.930 7.792 2.586 1.00 0.00 H new ATOM 0 HA THR A 74 -5.685 8.070 3.330 1.00 0.00 H new ATOM 0 HB THR A 74 -3.146 8.293 4.931 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.303 6.245 3.890 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.505 7.545 6.858 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.057 9.102 6.195 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.959 7.610 5.833 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.694 10.678 3.438 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.662 12.129 3.584 1.00 0.00 C ATOM 1178 C LEU A 75 -3.860 12.824 2.240 1.00 0.00 C ATOM 1179 O LEU A 75 -3.502 13.991 2.076 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.336 12.569 4.207 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.383 13.911 4.946 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -1.859 13.758 6.367 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -1.585 14.964 4.193 1.00 0.00 C ATOM 0 H LEU A 75 -2.817 10.267 3.117 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.482 12.418 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.006 11.799 4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -1.584 12.631 3.420 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.421 14.238 4.997 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -1.900 14.721 6.876 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -2.473 13.037 6.906 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -0.828 13.407 6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.630 15.910 4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.547 14.643 4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.005 15.095 3.196 1.00 0.00 H new