USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 29 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 93:sc= 1.13 USER MOD Single : A 38 SER OG : rot -11:sc= 0.838 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.221 K(o=0.22,f=-1.1) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0103 K(o=-0.01,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.225 -1.277 5.295 1.00 1.00 N ATOM 351 CA PRO A 26 39.962 -2.127 4.310 1.00 1.00 C ATOM 352 C PRO A 26 40.520 -1.334 3.127 1.00 1.00 C ATOM 353 O PRO A 26 41.679 -1.522 2.747 1.00 1.00 O ATOM 354 CB PRO A 26 38.903 -3.131 3.837 1.00 1.00 C ATOM 355 CG PRO A 26 37.890 -3.182 4.929 1.00 1.00 C ATOM 356 CD PRO A 26 37.875 -1.796 5.565 1.00 1.00 C ATOM 0 HA PRO A 26 40.839 -2.590 4.763 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.452 -2.813 2.897 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.343 -4.113 3.663 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.907 -3.440 4.535 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.149 -3.944 5.664 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.106 -1.161 5.125 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.672 -1.848 6.635 1.00 1.00 H new ATOM 364 N VAL A 27 39.717 -0.431 2.561 1.00 1.00 N ATOM 365 CA VAL A 27 40.194 0.385 1.438 1.00 1.00 C ATOM 366 C VAL A 27 41.220 1.411 1.922 1.00 1.00 C ATOM 367 O VAL A 27 42.179 1.720 1.218 1.00 1.00 O ATOM 368 CB VAL A 27 39.038 1.090 0.703 1.00 1.00 C ATOM 369 CG1 VAL A 27 38.122 0.041 0.077 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.219 1.952 1.663 1.00 1.00 C ATOM 0 H VAL A 27 38.757 -0.247 2.851 1.00 1.00 H new ATOM 0 HA VAL A 27 40.670 -0.289 0.726 1.00 1.00 H new ATOM 0 HB VAL A 27 39.465 1.733 -0.067 1.00 1.00 H new ATOM 0 HG11 VAL A 27 37.303 0.537 -0.444 1.00 1.00 H new ATOM 0 HG12 VAL A 27 38.690 -0.562 -0.631 1.00 1.00 H new ATOM 0 HG13 VAL A 27 37.718 -0.602 0.859 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.410 2.437 1.117 1.00 1.00 H new ATOM 0 HG22 VAL A 27 37.800 1.324 2.449 1.00 1.00 H new ATOM 0 HG23 VAL A 27 38.862 2.711 2.109 1.00 1.00 H new ATOM 380 N LEU A 28 41.013 1.930 3.124 1.00 1.00 N ATOM 381 CA LEU A 28 41.931 2.918 3.689 1.00 1.00 C ATOM 382 C LEU A 28 43.323 2.308 3.875 1.00 1.00 C ATOM 383 O LEU A 28 44.337 2.952 3.604 1.00 1.00 O ATOM 384 CB LEU A 28 41.399 3.432 5.032 1.00 1.00 C ATOM 385 CG LEU A 28 40.161 4.311 4.795 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.483 4.614 6.133 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.563 5.627 4.107 1.00 1.00 C ATOM 0 H LEU A 28 40.225 1.688 3.725 1.00 1.00 H new ATOM 0 HA LEU A 28 42.005 3.756 2.996 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.143 2.592 5.678 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.171 4.005 5.545 1.00 1.00 H new ATOM 0 HG LEU A 28 39.467 3.775 4.148 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.605 5.237 5.963 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.179 3.680 6.606 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.181 5.140 6.784 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.676 6.239 3.946 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.267 6.168 4.739 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.032 5.408 3.148 1.00 1.00 H new ATOM 399 N GLN A 29 43.361 1.062 4.339 1.00 1.00 N ATOM 400 CA GLN A 29 44.636 0.373 4.556 1.00 1.00 C ATOM 401 C GLN A 29 45.383 0.187 3.242 1.00 1.00 C ATOM 402 O GLN A 29 46.601 0.367 3.187 1.00 1.00 O ATOM 403 CB GLN A 29 44.401 -0.998 5.194 1.00 1.00 C ATOM 404 CG GLN A 29 43.909 -0.832 6.631 1.00 1.00 C ATOM 405 CD GLN A 29 43.621 -2.200 7.240 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.878 -3.226 6.608 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.097 -2.283 8.432 1.00 1.00 N ATOM 0 H GLN A 29 42.535 0.511 4.571 1.00 1.00 H new ATOM 0 HA GLN A 29 45.236 0.990 5.225 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.668 -1.557 4.613 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.325 -1.576 5.182 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.660 -0.311 7.224 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.008 -0.219 6.648 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.884 -1.434 8.956 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.900 -3.197 8.840 1.00 1.00 H new ATOM 416 N GLU A 30 44.662 -0.160 2.187 1.00 1.00 N ATOM 417 CA GLU A 30 45.297 -0.343 0.888 1.00 1.00 C ATOM 418 C GLU A 30 45.813 1.001 0.380 1.00 1.00 C ATOM 419 O GLU A 30 46.916 1.074 -0.161 1.00 1.00 O ATOM 420 CB GLU A 30 44.301 -0.925 -0.113 1.00 1.00 C ATOM 421 CG GLU A 30 45.003 -1.169 -1.451 1.00 1.00 C ATOM 422 CD GLU A 30 44.027 -1.790 -2.436 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.981 -2.237 -1.996 1.00 1.00 O ATOM 424 OE2 GLU A 30 44.338 -1.818 -3.615 1.00 1.00 O ATOM 0 H GLU A 30 43.654 -0.319 2.201 1.00 1.00 H new ATOM 0 HA GLU A 30 46.130 -1.037 0.996 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.889 -1.859 0.269 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.464 -0.240 -0.249 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.387 -0.229 -1.848 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.859 -1.828 -1.308 1.00 1.00 H new ATOM 431 N ILE A 31 45.037 2.066 0.570 1.00 1.00 N ATOM 432 CA ILE A 31 45.483 3.389 0.131 1.00 1.00 C ATOM 433 C ILE A 31 46.720 3.814 0.915 1.00 1.00 C ATOM 434 O ILE A 31 47.678 4.330 0.342 1.00 1.00 O ATOM 435 CB ILE A 31 44.380 4.431 0.336 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.205 4.162 -0.618 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.948 5.834 0.104 1.00 1.00 C ATOM 438 CD1 ILE A 31 43.632 4.266 -2.095 1.00 1.00 C ATOM 0 H ILE A 31 44.119 2.044 1.013 1.00 1.00 H new ATOM 0 HA ILE A 31 45.723 3.327 -0.931 1.00 1.00 H new ATOM 0 HB ILE A 31 44.011 4.362 1.359 1.00 1.00 H new ATOM 0 HG12 ILE A 31 42.801 3.168 -0.426 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.405 4.875 -0.420 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.161 6.574 0.250 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.757 6.020 0.810 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.331 5.908 -0.914 1.00 1.00 H new ATOM 0 HD11 ILE A 31 42.773 4.069 -2.737 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.012 5.268 -2.294 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.413 3.534 -2.300 1.00 1.00 H new ATOM 450 N TYR A 32 46.704 3.593 2.220 1.00 1.00 N ATOM 451 CA TYR A 32 47.837 3.959 3.059 1.00 1.00 C ATOM 452 C TYR A 32 49.091 3.206 2.630 1.00 1.00 C ATOM 453 O TYR A 32 50.167 3.787 2.507 1.00 1.00 O ATOM 454 CB TYR A 32 47.522 3.615 4.509 1.00 1.00 C ATOM 455 CG TYR A 32 48.728 3.891 5.372 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.028 5.202 5.761 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.542 2.833 5.796 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.140 5.454 6.571 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.652 3.082 6.609 1.00 1.00 C ATOM 460 CZ TYR A 32 50.950 4.396 6.998 1.00 1.00 C ATOM 461 OH TYR A 32 52.044 4.644 7.801 1.00 1.00 O ATOM 0 H TYR A 32 45.925 3.165 2.720 1.00 1.00 H new ATOM 0 HA TYR A 32 48.016 5.029 2.955 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.673 4.203 4.856 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.237 2.566 4.590 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.401 6.019 5.436 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.312 1.822 5.494 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.374 6.466 6.867 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.278 2.265 6.936 1.00 1.00 H new ATOM 0 HH TYR A 32 52.497 3.800 8.007 1.00 1.00 H new ATOM 471 N LEU A 33 48.947 1.913 2.413 1.00 1.00 N ATOM 472 CA LEU A 33 50.089 1.097 2.002 1.00 1.00 C ATOM 473 C LEU A 33 50.611 1.557 0.641 1.00 1.00 C ATOM 474 O LEU A 33 51.820 1.686 0.430 1.00 1.00 O ATOM 475 CB LEU A 33 49.671 -0.375 1.931 1.00 1.00 C ATOM 476 CG LEU A 33 50.861 -1.255 1.525 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.985 -1.115 2.555 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.406 -2.718 1.469 1.00 1.00 C ATOM 0 H LEU A 33 48.068 1.405 2.511 1.00 1.00 H new ATOM 0 HA LEU A 33 50.886 1.211 2.736 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.287 -0.697 2.899 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.861 -0.494 1.211 1.00 1.00 H new ATOM 0 HG LEU A 33 51.228 -0.941 0.548 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.827 -1.742 2.262 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.307 -0.075 2.604 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.623 -1.429 3.534 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.246 -3.350 1.181 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.042 -3.024 2.450 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.606 -2.822 0.736 1.00 1.00 H new ATOM 490 N SER A 34 49.688 1.826 -0.274 1.00 1.00 N ATOM 491 CA SER A 34 50.056 2.291 -1.604 1.00 1.00 C ATOM 492 C SER A 34 50.793 3.623 -1.509 1.00 1.00 C ATOM 493 O SER A 34 51.747 3.873 -2.245 1.00 1.00 O ATOM 494 CB SER A 34 48.812 2.470 -2.467 1.00 1.00 C ATOM 495 OG SER A 34 48.044 1.274 -2.431 1.00 1.00 O ATOM 0 H SER A 34 48.684 1.731 -0.120 1.00 1.00 H new ATOM 0 HA SER A 34 50.707 1.545 -2.059 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.219 3.309 -2.102 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.097 2.703 -3.493 1.00 1.00 H new ATOM 0 HG SER A 34 47.373 1.337 -1.719 1.00 1.00 H new ATOM 501 N GLY A 35 50.331 4.489 -0.613 1.00 1.00 N ATOM 502 CA GLY A 35 50.942 5.798 -0.447 1.00 1.00 C ATOM 503 C GLY A 35 52.393 5.692 0.018 1.00 1.00 C ATOM 504 O GLY A 35 53.245 6.441 -0.452 1.00 1.00 O ATOM 0 H GLY A 35 49.540 4.307 0.005 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.902 6.340 -1.392 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.370 6.377 0.278 1.00 1.00 H new ATOM 508 N LEU A 36 52.687 4.780 0.933 1.00 1.00 N ATOM 509 CA LEU A 36 54.058 4.638 1.421 1.00 1.00 C ATOM 510 C LEU A 36 55.008 4.252 0.288 1.00 1.00 C ATOM 511 O LEU A 36 56.119 4.778 0.205 1.00 1.00 O ATOM 512 CB LEU A 36 54.148 3.586 2.551 1.00 1.00 C ATOM 513 CG LEU A 36 53.839 4.197 3.925 1.00 1.00 C ATOM 514 CD1 LEU A 36 52.359 4.582 4.047 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.184 3.162 5.010 1.00 1.00 C ATOM 0 H LEU A 36 52.013 4.137 1.348 1.00 1.00 H new ATOM 0 HA LEU A 36 54.357 5.607 1.820 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.449 2.775 2.349 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.147 3.150 2.563 1.00 1.00 H new ATOM 0 HG LEU A 36 54.434 5.102 4.047 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.175 5.011 5.032 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.109 5.314 3.279 1.00 1.00 H new ATOM 0 HD13 LEU A 36 51.740 3.694 3.917 1.00 1.00 H new ATOM 0 HD21 LEU A 36 53.970 3.581 5.993 1.00 1.00 H new ATOM 0 HD22 LEU A 36 53.585 2.264 4.860 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.242 2.907 4.946 1.00 1.00 H new ATOM 527 N ARG A 37 54.585 3.347 -0.591 1.00 1.00 N ATOM 528 CA ARG A 37 55.451 2.940 -1.698 1.00 1.00 C ATOM 529 C ARG A 37 55.741 4.125 -2.625 1.00 1.00 C ATOM 530 O ARG A 37 56.874 4.298 -3.078 1.00 1.00 O ATOM 531 CB ARG A 37 54.798 1.818 -2.509 1.00 1.00 C ATOM 532 CG ARG A 37 54.788 0.514 -1.698 1.00 1.00 C ATOM 533 CD ARG A 37 54.082 -0.577 -2.501 1.00 1.00 C ATOM 534 NE ARG A 37 54.068 -1.821 -1.752 1.00 1.00 N ATOM 535 CZ ARG A 37 53.392 -2.876 -2.193 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.705 -2.798 -3.301 1.00 1.00 N ATOM 537 NH2 ARG A 37 53.412 -3.990 -1.518 1.00 1.00 N ATOM 0 H ARG A 37 53.673 2.891 -0.563 1.00 1.00 H new ATOM 0 HA ARG A 37 56.387 2.580 -1.271 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.778 2.097 -2.775 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.341 1.670 -3.442 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.809 0.208 -1.467 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.279 0.668 -0.747 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.061 -0.269 -2.728 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.590 -0.724 -3.454 1.00 1.00 H new ATOM 0 HE ARG A 37 54.585 -1.886 -0.875 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.687 -1.926 -3.829 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.187 -3.609 -3.638 1.00 1.00 H new ATOM 0 HH21 ARG A 37 53.946 -4.052 -0.651 1.00 1.00 H new ATOM 0 HH22 ARG A 37 52.893 -4.801 -1.856 1.00 1.00 H new ATOM 551 N SER A 38 54.723 4.944 -2.876 1.00 1.00 N ATOM 552 CA SER A 38 54.881 6.136 -3.716 1.00 1.00 C ATOM 553 C SER A 38 55.691 7.215 -2.989 1.00 1.00 C ATOM 554 O SER A 38 56.472 7.947 -3.598 1.00 1.00 O ATOM 555 CB SER A 38 53.509 6.678 -4.120 1.00 1.00 C ATOM 556 OG SER A 38 52.738 6.940 -2.953 1.00 1.00 O ATOM 0 H SER A 38 53.780 4.808 -2.512 1.00 1.00 H new ATOM 0 HA SER A 38 55.428 5.854 -4.615 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.625 7.591 -4.704 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.994 5.957 -4.754 1.00 1.00 H new ATOM 0 HG SER A 38 53.184 6.551 -2.172 1.00 1.00 H new ATOM 562 N TRP A 39 55.495 7.305 -1.677 1.00 1.00 N ATOM 563 CA TRP A 39 56.198 8.291 -0.860 1.00 1.00 C ATOM 564 C TRP A 39 57.711 8.118 -0.944 1.00 1.00 C ATOM 565 O TRP A 39 58.461 9.087 -0.852 1.00 1.00 O ATOM 566 CB TRP A 39 55.748 8.176 0.600 1.00 1.00 C ATOM 567 CG TRP A 39 54.302 8.579 0.756 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.477 9.029 -0.230 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.497 8.580 1.973 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.234 9.296 0.312 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.195 9.044 1.662 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.774 8.232 3.304 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.202 9.150 2.638 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.777 8.336 4.289 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.494 8.798 3.959 1.00 1.00 C ATOM 0 H TRP A 39 54.854 6.707 -1.155 1.00 1.00 H new ATOM 0 HA TRP A 39 55.950 9.279 -1.247 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.882 7.151 0.946 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.375 8.809 1.228 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.750 9.156 -1.267 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.439 9.640 -0.227 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.760 7.882 3.573 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.215 9.501 2.374 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.000 8.058 5.308 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.735 8.881 4.723 1.00 1.00 H new ATOM 586 N LYS A 40 58.174 6.884 -1.091 1.00 1.00 N ATOM 587 CA LYS A 40 59.603 6.651 -1.150 1.00 1.00 C ATOM 588 C LYS A 40 60.213 7.487 -2.281 1.00 1.00 C ATOM 589 O LYS A 40 61.285 8.061 -2.100 1.00 1.00 O ATOM 590 CB LYS A 40 59.900 5.166 -1.384 1.00 1.00 C ATOM 591 CG LYS A 40 61.412 4.934 -1.301 1.00 1.00 C ATOM 592 CD LYS A 40 61.715 3.446 -1.436 1.00 1.00 C ATOM 593 CE LYS A 40 63.229 3.235 -1.339 1.00 1.00 C ATOM 594 NZ LYS A 40 63.518 1.783 -1.446 1.00 1.00 N ATOM 0 H LYS A 40 57.593 6.049 -1.170 1.00 1.00 H new ATOM 0 HA LYS A 40 60.045 6.946 -0.198 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.386 4.559 -0.639 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.526 4.858 -2.360 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.918 5.490 -2.090 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.795 5.308 -0.351 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.206 2.885 -0.652 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.343 3.071 -2.389 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.738 3.781 -2.134 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.605 3.626 -0.393 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.544 1.628 -1.381 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.042 1.276 -0.673 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.171 1.426 -2.359 1.00 1.00 H new ATOM 608 N ARG A 41 59.568 7.585 -3.433 1.00 1.00 N ATOM 609 CA ARG A 41 60.159 8.392 -4.502 1.00 1.00 C ATOM 610 C ARG A 41 60.265 9.866 -4.067 1.00 1.00 C ATOM 611 O ARG A 41 61.290 10.530 -4.226 1.00 1.00 O ATOM 612 CB ARG A 41 59.301 8.279 -5.767 1.00 1.00 C ATOM 613 CG ARG A 41 59.959 9.031 -6.925 1.00 1.00 C ATOM 614 CD ARG A 41 59.058 8.944 -8.158 1.00 1.00 C ATOM 615 NE ARG A 41 59.737 9.515 -9.319 1.00 1.00 N ATOM 616 CZ ARG A 41 59.670 10.816 -9.606 1.00 1.00 C ATOM 617 NH1 ARG A 41 58.959 11.619 -8.858 1.00 1.00 N ATOM 618 NH2 ARG A 41 60.311 11.287 -10.642 1.00 1.00 N ATOM 0 H ARG A 41 58.676 7.141 -3.652 1.00 1.00 H new ATOM 0 HA ARG A 41 61.162 8.020 -4.712 1.00 1.00 H new ATOM 0 HB2 ARG A 41 59.170 7.230 -6.033 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.308 8.686 -5.578 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.122 10.074 -6.652 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.937 8.602 -7.144 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.798 7.904 -8.355 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.125 9.477 -7.974 1.00 1.00 H new ATOM 0 HE ARG A 41 60.278 8.901 -9.928 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.453 11.251 -8.052 1.00 1.00 H new ATOM 0 HH12 ARG A 41 58.910 12.613 -9.080 1.00 1.00 H new ATOM 0 HH21 ARG A 41 60.861 10.660 -11.229 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.261 12.281 -10.864 1.00 1.00 H new ATOM 632 N HIS A 42 59.152 10.336 -3.499 1.00 1.00 N ATOM 633 CA HIS A 42 59.036 11.709 -3.003 1.00 1.00 C ATOM 634 C HIS A 42 59.951 11.942 -1.803 1.00 1.00 C ATOM 635 O HIS A 42 60.512 13.025 -1.628 1.00 1.00 O ATOM 636 CB HIS A 42 57.585 11.986 -2.598 1.00 1.00 C ATOM 637 CG HIS A 42 56.732 12.083 -3.839 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.279 10.958 -4.514 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.248 13.158 -4.536 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.554 11.381 -5.566 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.503 12.713 -5.629 1.00 1.00 N ATOM 0 H HIS A 42 58.308 9.777 -3.370 1.00 1.00 H new ATOM 0 HA HIS A 42 59.338 12.387 -3.801 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.217 11.189 -1.951 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.525 12.913 -2.028 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.462 9.987 -4.259 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.417 14.193 -4.279 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.072 10.722 -6.273 1.00 1.00 H new ATOM 649 N LEU A 43 60.101 10.909 -0.989 1.00 1.00 N ATOM 650 CA LEU A 43 60.946 10.950 0.199 1.00 1.00 C ATOM 651 C LEU A 43 62.419 10.723 -0.132 1.00 1.00 C ATOM 652 O LEU A 43 63.266 10.782 0.758 1.00 1.00 O ATOM 653 CB LEU A 43 60.493 9.908 1.226 1.00 1.00 C ATOM 654 CG LEU A 43 59.129 10.279 1.814 1.00 1.00 C ATOM 655 CD1 LEU A 43 58.623 9.118 2.672 1.00 1.00 C ATOM 656 CD2 LEU A 43 59.252 11.531 2.689 1.00 1.00 C ATOM 0 H LEU A 43 59.638 10.012 -1.133 1.00 1.00 H new ATOM 0 HA LEU A 43 60.841 11.950 0.620 1.00 1.00 H new ATOM 0 HB2 LEU A 43 60.436 8.927 0.754 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.230 9.835 2.025 1.00 1.00 H new ATOM 0 HG LEU A 43 58.432 10.480 1.000 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.652 9.374 3.095 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.526 8.225 2.055 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.331 8.926 3.479 1.00 1.00 H new ATOM 0 HD21 LEU A 43 58.275 11.784 3.101 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.951 11.339 3.503 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.618 12.362 2.086 1.00 1.00 H new ATOM 668 N SER A 44 62.733 10.393 -1.382 1.00 1.00 N ATOM 669 CA SER A 44 64.109 10.092 -1.751 1.00 1.00 C ATOM 670 C SER A 44 65.059 11.243 -1.427 1.00 1.00 C ATOM 671 O SER A 44 66.144 11.005 -0.895 1.00 1.00 O ATOM 672 CB SER A 44 64.193 9.756 -3.242 1.00 1.00 C ATOM 673 OG SER A 44 65.548 9.809 -3.661 1.00 1.00 O ATOM 0 H SER A 44 62.061 10.328 -2.147 1.00 1.00 H new ATOM 0 HA SER A 44 64.421 9.231 -1.160 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.782 8.763 -3.426 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.594 10.461 -3.819 1.00 1.00 H new ATOM 0 HG SER A 44 65.604 9.593 -4.615 1.00 1.00 H new ATOM 679 N ARG A 45 64.692 12.473 -1.761 1.00 1.00 N ATOM 680 CA ARG A 45 65.595 13.591 -1.501 1.00 1.00 C ATOM 681 C ARG A 45 65.919 13.693 -0.012 1.00 1.00 C ATOM 682 O ARG A 45 67.083 13.782 0.375 1.00 1.00 O ATOM 683 CB ARG A 45 64.930 14.886 -1.965 1.00 1.00 C ATOM 684 CG ARG A 45 64.889 14.916 -3.494 1.00 1.00 C ATOM 685 CD ARG A 45 64.193 16.201 -3.964 1.00 1.00 C ATOM 686 NE ARG A 45 64.165 16.261 -5.425 1.00 1.00 N ATOM 687 CZ ARG A 45 63.918 17.402 -6.068 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.668 18.491 -5.394 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.926 17.442 -7.373 1.00 1.00 N ATOM 0 H ARG A 45 63.805 12.720 -2.199 1.00 1.00 H new ATOM 0 HA ARG A 45 66.525 13.427 -2.046 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.920 14.954 -1.562 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.482 15.747 -1.588 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.901 14.870 -3.896 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.356 14.043 -3.871 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.176 16.235 -3.573 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.716 17.071 -3.568 1.00 1.00 H new ATOM 0 HE ARG A 45 64.338 15.412 -5.963 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.662 18.469 -4.374 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.479 19.364 -5.887 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.122 16.596 -7.908 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.736 18.319 -7.858 1.00 1.00 H new ATOM 703 N PHE A 46 64.884 13.670 0.815 1.00 1.00 N ATOM 704 CA PHE A 46 65.061 13.750 2.254 1.00 1.00 C ATOM 705 C PHE A 46 65.778 12.518 2.794 1.00 1.00 C ATOM 706 O PHE A 46 66.640 12.615 3.667 1.00 1.00 O ATOM 707 CB PHE A 46 63.695 13.870 2.922 1.00 1.00 C ATOM 708 CG PHE A 46 63.103 15.222 2.595 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.404 16.326 3.396 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.247 15.367 1.495 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.851 17.578 3.102 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.695 16.623 1.199 1.00 1.00 C ATOM 713 CZ PHE A 46 61.996 17.723 2.001 1.00 1.00 C ATOM 0 H PHE A 46 63.913 13.596 0.512 1.00 1.00 H new ATOM 0 HA PHE A 46 65.671 14.625 2.476 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.035 13.076 2.574 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.792 13.753 4.001 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.064 16.214 4.243 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.012 14.514 0.876 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.083 18.431 3.723 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.037 16.737 0.350 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.569 18.689 1.773 1.00 1.00 H new ATOM 723 N TRP A 47 65.409 11.356 2.272 1.00 1.00 N ATOM 724 CA TRP A 47 66.007 10.108 2.715 1.00 1.00 C ATOM 725 C TRP A 47 67.503 10.073 2.438 1.00 1.00 C ATOM 726 O TRP A 47 68.284 9.599 3.262 1.00 1.00 O ATOM 727 CB TRP A 47 65.331 8.922 2.028 1.00 1.00 C ATOM 728 CG TRP A 47 66.131 7.686 2.276 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.867 7.048 1.343 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.291 6.926 3.513 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.471 5.949 1.925 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.143 5.827 3.257 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.781 7.076 4.817 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.487 4.913 4.254 1.00 1.00 C ATOM 735 CZ3 TRP A 47 66.124 6.159 5.823 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.973 5.077 5.541 1.00 1.00 C ATOM 0 H TRP A 47 64.701 11.254 1.545 1.00 1.00 H new ATOM 0 HA TRP A 47 65.858 10.039 3.793 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.318 8.796 2.409 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.248 9.106 0.957 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.968 7.347 0.310 1.00 1.00 H new ATOM 0 HE1 TRP A 47 68.086 5.305 1.427 1.00 1.00 H new ATOM 0 HE3 TRP A 47 65.122 7.901 5.044 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.145 4.086 4.031 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.732 6.287 6.821 1.00 1.00 H new ATOM 0 HH2 TRP A 47 67.228 4.373 6.319 1.00 1.00 H new ATOM 747 N ASN A 48 67.897 10.576 1.270 1.00 1.00 N ATOM 748 CA ASN A 48 69.310 10.595 0.890 1.00 1.00 C ATOM 749 C ASN A 48 70.123 11.486 1.827 1.00 1.00 C ATOM 750 O ASN A 48 71.251 11.146 2.200 1.00 1.00 O ATOM 751 CB ASN A 48 69.464 11.107 -0.545 1.00 1.00 C ATOM 752 CG ASN A 48 70.940 11.129 -0.931 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.718 10.304 -0.450 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.374 12.031 -1.768 1.00 1.00 N ATOM 0 H ASN A 48 67.265 10.973 0.575 1.00 1.00 H new ATOM 0 HA ASN A 48 69.685 9.574 0.962 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.909 10.467 -1.231 1.00 1.00 H new ATOM 0 HB3 ASN A 48 69.041 12.108 -0.631 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.361 12.055 -2.026 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.727 12.712 -2.164 1.00 1.00 H new