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=-1.2!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 76:sc= 1.22 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -160:sc= -0.0372 (180deg=-0.479) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.469 -1.506 5.500 1.00 1.00 N ATOM 351 CA PRO A 26 40.704 -1.910 4.758 1.00 1.00 C ATOM 352 C PRO A 26 41.000 -1.037 3.543 1.00 1.00 C ATOM 353 O PRO A 26 42.147 -0.960 3.103 1.00 1.00 O ATOM 354 CB PRO A 26 40.419 -3.350 4.314 1.00 1.00 C ATOM 355 CG PRO A 26 39.363 -3.844 5.242 1.00 1.00 C ATOM 356 CD PRO A 26 38.513 -2.626 5.583 1.00 1.00 C ATOM 0 HA PRO A 26 41.584 -1.806 5.393 1.00 1.00 H new ATOM 0 HB2 PRO A 26 40.080 -3.383 3.279 1.00 1.00 H new ATOM 0 HB3 PRO A 26 41.316 -3.966 4.375 1.00 1.00 H new ATOM 0 HG2 PRO A 26 38.762 -4.622 4.772 1.00 1.00 H new ATOM 0 HG3 PRO A 26 39.802 -4.279 6.140 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.688 -2.503 4.881 1.00 1.00 H new ATOM 0 HD3 PRO A 26 38.075 -2.708 6.578 1.00 1.00 H new ATOM 364 N VAL A 27 39.990 -0.356 3.017 1.00 1.00 N ATOM 365 CA VAL A 27 40.224 0.519 1.873 1.00 1.00 C ATOM 366 C VAL A 27 41.162 1.646 2.276 1.00 1.00 C ATOM 367 O VAL A 27 42.111 1.963 1.561 1.00 1.00 O ATOM 368 CB VAL A 27 38.907 1.112 1.365 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.205 2.220 0.352 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.080 0.017 0.688 1.00 1.00 C ATOM 0 H VAL A 27 39.027 -0.389 3.351 1.00 1.00 H new ATOM 0 HA VAL A 27 40.674 -0.070 1.074 1.00 1.00 H new ATOM 0 HB VAL A 27 38.348 1.524 2.205 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.268 2.643 -0.011 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.795 3.002 0.831 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.764 1.805 -0.487 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.143 0.440 0.327 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.640 -0.395 -0.152 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.868 -0.775 1.406 1.00 1.00 H new ATOM 380 N LEU A 28 40.891 2.241 3.433 1.00 1.00 N ATOM 381 CA LEU A 28 41.721 3.332 3.932 1.00 1.00 C ATOM 382 C LEU A 28 43.138 2.835 4.200 1.00 1.00 C ATOM 383 O LEU A 28 44.116 3.509 3.877 1.00 1.00 O ATOM 384 CB LEU A 28 41.121 3.906 5.222 1.00 1.00 C ATOM 385 CG LEU A 28 39.805 4.633 4.903 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.102 5.031 6.207 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.084 5.891 4.068 1.00 1.00 C ATOM 0 H LEU A 28 40.110 1.989 4.039 1.00 1.00 H new ATOM 0 HA LEU A 28 41.756 4.116 3.176 1.00 1.00 H new ATOM 0 HB2 LEU A 28 40.940 3.105 5.938 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.825 4.596 5.686 1.00 1.00 H new ATOM 0 HG LEU A 28 39.162 3.962 4.333 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.170 5.546 5.975 1.00 1.00 H new ATOM 0 HD12 LEU A 28 38.887 4.137 6.792 1.00 1.00 H new ATOM 0 HD13 LEU A 28 39.749 5.693 6.782 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.144 6.398 3.848 1.00 1.00 H new ATOM 0 HD22 LEU A 28 40.736 6.562 4.628 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.570 5.608 3.135 1.00 1.00 H new ATOM 399 N GLN A 29 43.234 1.647 4.787 1.00 1.00 N ATOM 400 CA GLN A 29 44.536 1.059 5.091 1.00 1.00 C ATOM 401 C GLN A 29 45.314 0.776 3.806 1.00 1.00 C ATOM 402 O GLN A 29 46.522 1.008 3.743 1.00 1.00 O ATOM 403 CB GLN A 29 44.345 -0.246 5.867 1.00 1.00 C ATOM 404 CG GLN A 29 43.780 0.057 7.254 1.00 1.00 C ATOM 405 CD GLN A 29 43.514 -1.247 7.998 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.820 -2.326 7.491 1.00 1.00 O ATOM 407 NE2 GLN A 29 42.957 -1.210 9.179 1.00 1.00 N ATOM 0 H GLN A 29 42.434 1.076 5.060 1.00 1.00 H new ATOM 0 HA GLN A 29 45.102 1.768 5.695 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.669 -0.907 5.325 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.297 -0.769 5.958 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.483 0.671 7.817 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.857 0.630 7.164 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.705 -0.314 9.596 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.774 -2.077 9.684 1.00 1.00 H new ATOM 416 N GLU A 30 44.621 0.281 2.783 1.00 1.00 N ATOM 417 CA GLU A 30 45.275 -0.018 1.506 1.00 1.00 C ATOM 418 C GLU A 30 45.756 1.276 0.849 1.00 1.00 C ATOM 419 O GLU A 30 46.859 1.318 0.304 1.00 1.00 O ATOM 420 CB GLU A 30 44.298 -0.751 0.570 1.00 1.00 C ATOM 421 CG GLU A 30 44.993 -1.140 -0.746 1.00 1.00 C ATOM 422 CD GLU A 30 46.025 -2.234 -0.491 1.00 1.00 C ATOM 423 OE1 GLU A 30 46.076 -2.726 0.624 1.00 1.00 O ATOM 424 OE2 GLU A 30 46.741 -2.573 -1.417 1.00 1.00 O ATOM 0 H GLU A 30 43.621 0.080 2.809 1.00 1.00 H new ATOM 0 HA GLU A 30 46.135 -0.662 1.693 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.916 -1.645 1.063 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.440 -0.112 0.359 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.254 -1.488 -1.468 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.478 -0.267 -1.182 1.00 1.00 H new ATOM 431 N ILE A 31 44.954 2.331 0.917 1.00 1.00 N ATOM 432 CA ILE A 31 45.357 3.607 0.337 1.00 1.00 C ATOM 433 C ILE A 31 46.580 4.139 1.073 1.00 1.00 C ATOM 434 O ILE A 31 47.528 4.617 0.451 1.00 1.00 O ATOM 435 CB ILE A 31 44.214 4.615 0.437 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.067 4.171 -0.475 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.716 5.993 0.001 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.812 4.982 -0.148 1.00 1.00 C ATOM 0 H ILE A 31 44.035 2.331 1.360 1.00 1.00 H new ATOM 0 HA ILE A 31 45.603 3.458 -0.714 1.00 1.00 H new ATOM 0 HB ILE A 31 43.858 4.669 1.466 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.343 4.314 -1.520 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.871 3.107 -0.339 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.903 6.715 0.071 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.535 6.304 0.650 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.069 5.943 -1.029 1.00 1.00 H new ATOM 0 HD11 ILE A 31 40.995 4.666 -0.797 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.533 4.817 0.893 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.012 6.042 -0.306 1.00 1.00 H new ATOM 450 N TYR A 32 46.562 4.047 2.396 1.00 1.00 N ATOM 451 CA TYR A 32 47.691 4.522 3.191 1.00 1.00 C ATOM 452 C TYR A 32 48.961 3.763 2.820 1.00 1.00 C ATOM 453 O TYR A 32 50.012 4.366 2.603 1.00 1.00 O ATOM 454 CB TYR A 32 47.397 4.327 4.682 1.00 1.00 C ATOM 455 CG TYR A 32 48.601 4.733 5.499 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.881 6.086 5.726 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.441 3.747 6.030 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.003 6.453 6.485 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.561 4.112 6.786 1.00 1.00 C ATOM 460 CZ TYR A 32 50.843 5.468 7.014 1.00 1.00 C ATOM 461 OH TYR A 32 51.950 5.832 7.757 1.00 1.00 O ATOM 0 H TYR A 32 45.791 3.654 2.937 1.00 1.00 H new ATOM 0 HA TYR A 32 47.839 5.582 2.984 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.532 4.923 4.972 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.147 3.285 4.879 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.233 6.847 5.317 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.225 2.703 5.856 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.218 7.497 6.661 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.208 3.350 7.194 1.00 1.00 H new ATOM 0 HH TYR A 32 52.426 5.027 8.051 1.00 1.00 H new ATOM 471 N LEU A 33 48.855 2.443 2.744 1.00 1.00 N ATOM 472 CA LEU A 33 50.007 1.622 2.394 1.00 1.00 C ATOM 473 C LEU A 33 50.486 1.954 0.983 1.00 1.00 C ATOM 474 O LEU A 33 51.687 2.084 0.734 1.00 1.00 O ATOM 475 CB LEU A 33 49.630 0.136 2.481 1.00 1.00 C ATOM 476 CG LEU A 33 50.833 -0.749 2.120 1.00 1.00 C ATOM 477 CD1 LEU A 33 52.004 -0.450 3.059 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.442 -2.223 2.262 1.00 1.00 C ATOM 0 H LEU A 33 47.995 1.923 2.917 1.00 1.00 H new ATOM 0 HA LEU A 33 50.815 1.831 3.096 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.288 -0.100 3.489 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.801 -0.075 1.805 1.00 1.00 H new ATOM 0 HG LEU A 33 51.131 -0.540 1.093 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.852 -1.082 2.796 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.289 0.598 2.963 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.706 -0.653 4.088 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.295 -2.852 2.006 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.140 -2.422 3.290 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.613 -2.446 1.591 1.00 1.00 H new ATOM 490 N SER A 34 49.534 2.106 0.065 1.00 1.00 N ATOM 491 CA SER A 34 49.858 2.442 -1.318 1.00 1.00 C ATOM 492 C SER A 34 50.543 3.806 -1.393 1.00 1.00 C ATOM 493 O SER A 34 51.505 3.992 -2.141 1.00 1.00 O ATOM 494 CB SER A 34 48.580 2.462 -2.160 1.00 1.00 C ATOM 495 OG SER A 34 47.940 1.195 -2.074 1.00 1.00 O ATOM 0 H SER A 34 48.537 2.002 0.253 1.00 1.00 H new ATOM 0 HA SER A 34 50.539 1.686 -1.708 1.00 1.00 H new ATOM 0 HB2 SER A 34 47.910 3.245 -1.806 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.819 2.692 -3.198 1.00 1.00 H new ATOM 0 HG SER A 34 47.489 1.114 -1.208 1.00 1.00 H new ATOM 501 N GLY A 35 50.039 4.763 -0.624 1.00 1.00 N ATOM 502 CA GLY A 35 50.608 6.105 -0.625 1.00 1.00 C ATOM 503 C GLY A 35 52.037 6.112 -0.091 1.00 1.00 C ATOM 504 O GLY A 35 52.883 6.859 -0.586 1.00 1.00 O ATOM 0 H GLY A 35 49.244 4.637 0.003 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.596 6.504 -1.639 1.00 1.00 H new ATOM 0 HA3 GLY A 35 49.989 6.763 -0.016 1.00 1.00 H new ATOM 508 N LEU A 36 52.313 5.298 0.923 1.00 1.00 N ATOM 509 CA LEU A 36 53.641 5.243 1.515 1.00 1.00 C ATOM 510 C LEU A 36 54.678 4.788 0.487 1.00 1.00 C ATOM 511 O LEU A 36 55.777 5.341 0.427 1.00 1.00 O ATOM 512 CB LEU A 36 53.620 4.270 2.703 1.00 1.00 C ATOM 513 CG LEU A 36 55.005 4.180 3.353 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.456 5.567 3.824 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.928 3.232 4.553 1.00 1.00 C ATOM 0 H LEU A 36 51.634 4.668 1.350 1.00 1.00 H new ATOM 0 HA LEU A 36 53.918 6.240 1.856 1.00 1.00 H new ATOM 0 HB2 LEU A 36 52.888 4.603 3.439 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.306 3.282 2.365 1.00 1.00 H new ATOM 0 HG LEU A 36 55.725 3.804 2.626 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.441 5.492 4.284 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.505 6.243 2.970 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.743 5.953 4.553 1.00 1.00 H new ATOM 0 HD21 LEU A 36 55.909 3.160 5.024 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.207 3.616 5.274 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.614 2.244 4.217 1.00 1.00 H new ATOM 527 N ARG A 37 54.339 3.787 -0.316 1.00 1.00 N ATOM 528 CA ARG A 37 55.280 3.298 -1.324 1.00 1.00 C ATOM 529 C ARG A 37 55.569 4.384 -2.361 1.00 1.00 C ATOM 530 O ARG A 37 56.716 4.579 -2.765 1.00 1.00 O ATOM 531 CB ARG A 37 54.709 2.058 -2.021 1.00 1.00 C ATOM 532 CG ARG A 37 54.723 0.870 -1.051 1.00 1.00 C ATOM 533 CD ARG A 37 54.129 -0.367 -1.731 1.00 1.00 C ATOM 534 NE ARG A 37 52.701 -0.187 -1.966 1.00 1.00 N ATOM 535 CZ ARG A 37 51.977 -1.134 -2.560 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.544 -2.240 -2.952 1.00 1.00 N ATOM 537 NH2 ARG A 37 50.700 -0.957 -2.761 1.00 1.00 N ATOM 0 H ARG A 37 53.441 3.305 -0.294 1.00 1.00 H new ATOM 0 HA ARG A 37 56.211 3.033 -0.824 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.691 2.254 -2.357 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.298 1.823 -2.908 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.744 0.664 -0.730 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.150 1.114 -0.156 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.639 -0.549 -2.677 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.293 -1.246 -1.107 1.00 1.00 H new ATOM 0 HE ARG A 37 52.249 0.678 -1.671 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.543 -2.381 -2.804 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.988 -2.965 -3.407 1.00 1.00 H new ATOM 0 HH21 ARG A 37 50.252 -0.090 -2.463 1.00 1.00 H new ATOM 0 HH22 ARG A 37 50.150 -1.685 -3.216 1.00 1.00 H new ATOM 551 N SER A 38 54.529 5.104 -2.766 1.00 1.00 N ATOM 552 CA SER A 38 54.678 6.195 -3.724 1.00 1.00 C ATOM 553 C SER A 38 55.423 7.367 -3.095 1.00 1.00 C ATOM 554 O SER A 38 56.256 8.013 -3.732 1.00 1.00 O ATOM 555 CB SER A 38 53.302 6.661 -4.192 1.00 1.00 C ATOM 556 OG SER A 38 53.462 7.693 -5.156 1.00 1.00 O ATOM 0 H SER A 38 53.572 4.952 -2.446 1.00 1.00 H new ATOM 0 HA SER A 38 55.253 5.830 -4.575 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.749 5.826 -4.623 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.720 7.025 -3.345 1.00 1.00 H new ATOM 0 HG SER A 38 52.581 7.995 -5.461 1.00 1.00 H new ATOM 562 N TRP A 39 55.087 7.641 -1.843 1.00 1.00 N ATOM 563 CA TRP A 39 55.681 8.745 -1.098 1.00 1.00 C ATOM 564 C TRP A 39 57.196 8.608 -0.963 1.00 1.00 C ATOM 565 O TRP A 39 57.928 9.599 -1.000 1.00 1.00 O ATOM 566 CB TRP A 39 55.035 8.838 0.284 1.00 1.00 C ATOM 567 CG TRP A 39 55.795 9.797 1.147 1.00 1.00 C ATOM 568 CD1 TRP A 39 56.439 9.468 2.292 1.00 1.00 C ATOM 569 CD2 TRP A 39 56.003 11.228 0.959 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.028 10.606 2.817 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.789 11.715 2.032 1.00 1.00 C ATOM 572 CE3 TRP A 39 55.591 12.143 -0.027 1.00 1.00 C ATOM 573 CZ2 TRP A 39 57.153 13.061 2.120 1.00 1.00 C ATOM 574 CZ3 TRP A 39 55.956 13.496 0.062 1.00 1.00 C ATOM 575 CH2 TRP A 39 56.735 13.953 1.132 1.00 1.00 C ATOM 0 H TRP A 39 54.397 7.107 -1.315 1.00 1.00 H new ATOM 0 HA TRP A 39 55.492 9.660 -1.659 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.000 9.166 0.188 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.016 7.853 0.751 1.00 1.00 H new ATOM 0 HD1 TRP A 39 56.486 8.480 2.725 1.00 1.00 H new ATOM 0 HE1 TRP A 39 57.572 10.622 3.679 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.990 11.803 -0.858 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.754 13.409 2.947 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 55.633 14.189 -0.701 1.00 1.00 H new ATOM 0 HH2 TRP A 39 57.012 14.995 1.192 1.00 1.00 H new ATOM 586 N LYS A 40 57.656 7.373 -0.781 1.00 1.00 N ATOM 587 CA LYS A 40 59.082 7.109 -0.608 1.00 1.00 C ATOM 588 C LYS A 40 59.879 7.603 -1.810 1.00 1.00 C ATOM 589 O LYS A 40 61.027 8.011 -1.642 1.00 1.00 O ATOM 590 CB LYS A 40 59.319 5.610 -0.421 1.00 1.00 C ATOM 591 CG LYS A 40 60.786 5.371 -0.073 1.00 1.00 C ATOM 592 CD LYS A 40 61.000 3.889 0.213 1.00 1.00 C ATOM 593 CE LYS A 40 62.457 3.659 0.598 1.00 1.00 C ATOM 594 NZ LYS A 40 63.322 3.943 -0.582 1.00 1.00 N ATOM 0 H LYS A 40 57.065 6.542 -0.750 1.00 1.00 H new ATOM 0 HA LYS A 40 59.419 7.646 0.278 1.00 1.00 H new ATOM 0 HB2 LYS A 40 58.678 5.225 0.372 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.057 5.072 -1.332 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.424 5.690 -0.897 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.067 5.965 0.796 1.00 1.00 H new ATOM 0 HD2 LYS A 40 60.342 3.563 1.019 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.745 3.296 -0.666 1.00 1.00 H new ATOM 0 HE2 LYS A 40 62.733 4.306 1.431 1.00 1.00 H new ATOM 0 HE3 LYS A 40 62.601 2.631 0.931 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.245 3.481 -0.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 62.867 3.576 -1.442 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.458 4.970 -0.673 1.00 1.00 H new ATOM 608 N ARG A 41 59.321 7.607 -3.010 1.00 1.00 N ATOM 609 CA ARG A 41 60.110 8.116 -4.125 1.00 1.00 C ATOM 610 C ARG A 41 60.476 9.575 -3.821 1.00 1.00 C ATOM 611 O ARG A 41 61.617 10.005 -3.984 1.00 1.00 O ATOM 612 CB ARG A 41 59.310 8.032 -5.431 1.00 1.00 C ATOM 613 CG ARG A 41 60.186 8.488 -6.602 1.00 1.00 C ATOM 614 CD ARG A 41 59.373 8.448 -7.896 1.00 1.00 C ATOM 615 NE ARG A 41 59.054 7.071 -8.245 1.00 1.00 N ATOM 616 CZ ARG A 41 58.350 6.786 -9.333 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.932 7.751 -10.104 1.00 1.00 N ATOM 618 NH2 ARG A 41 58.077 5.546 -9.632 1.00 1.00 N ATOM 0 H ARG A 41 58.380 7.284 -3.234 1.00 1.00 H new ATOM 0 HA ARG A 41 61.013 7.517 -4.247 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.970 7.010 -5.595 1.00 1.00 H new ATOM 0 HB3 ARG A 41 58.420 8.658 -5.365 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.554 9.498 -6.423 1.00 1.00 H new ATOM 0 HG3 ARG A 41 61.059 7.842 -6.689 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.455 9.023 -7.775 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.937 8.915 -8.704 1.00 1.00 H new ATOM 0 HE ARG A 41 59.377 6.313 -7.643 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.147 8.720 -9.870 1.00 1.00 H new ATOM 0 HH12 ARG A 41 57.391 7.537 -10.941 1.00 1.00 H new ATOM 0 HH21 ARG A 41 58.405 4.792 -9.029 1.00 1.00 H new ATOM 0 HH22 ARG A 41 57.536 5.331 -10.469 1.00 1.00 H new ATOM 632 N HIS A 42 59.465 10.306 -3.361 1.00 1.00 N ATOM 633 CA HIS A 42 59.661 11.717 -3.013 1.00 1.00 C ATOM 634 C HIS A 42 60.643 11.862 -1.843 1.00 1.00 C ATOM 635 O HIS A 42 61.199 12.936 -1.621 1.00 1.00 O ATOM 636 CB HIS A 42 58.321 12.361 -2.648 1.00 1.00 C ATOM 637 CG HIS A 42 57.451 12.424 -3.875 1.00 1.00 C ATOM 638 ND1 HIS A 42 57.672 13.341 -4.890 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.364 11.683 -4.271 1.00 1.00 C ATOM 640 CE1 HIS A 42 56.744 13.129 -5.841 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.921 12.130 -5.513 1.00 1.00 N ATOM 0 H HIS A 42 58.517 9.957 -3.221 1.00 1.00 H new ATOM 0 HA HIS A 42 60.080 12.225 -3.881 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.827 11.783 -1.867 1.00 1.00 H new ATOM 0 HB3 HIS A 42 58.482 13.363 -2.250 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.921 10.877 -3.705 1.00 1.00 H new ATOM 0 HE1 HIS A 42 56.673 13.697 -6.757 1.00 1.00 H new ATOM 0 HE2 HIS A 42 55.136 11.771 -6.056 1.00 1.00 H new ATOM 649 N LEU A 43 60.864 10.770 -1.116 1.00 1.00 N ATOM 650 CA LEU A 43 61.799 10.753 0.014 1.00 1.00 C ATOM 651 C LEU A 43 63.242 10.556 -0.443 1.00 1.00 C ATOM 652 O LEU A 43 64.155 10.581 0.378 1.00 1.00 O ATOM 653 CB LEU A 43 61.451 9.665 1.035 1.00 1.00 C ATOM 654 CG LEU A 43 60.062 9.902 1.640 1.00 1.00 C ATOM 655 CD1 LEU A 43 59.752 8.781 2.637 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.029 11.251 2.365 1.00 1.00 C ATOM 0 H LEU A 43 60.405 9.876 -1.289 1.00 1.00 H new ATOM 0 HA LEU A 43 61.704 11.729 0.490 1.00 1.00 H new ATOM 0 HB2 LEU A 43 61.480 8.687 0.554 1.00 1.00 H new ATOM 0 HB3 LEU A 43 62.199 9.652 1.827 1.00 1.00 H new ATOM 0 HG LEU A 43 59.318 9.908 0.844 1.00 1.00 H new ATOM 0 HD11 LEU A 43 58.766 8.943 3.071 1.00 1.00 H new ATOM 0 HD12 LEU A 43 59.768 7.821 2.121 1.00 1.00 H new ATOM 0 HD13 LEU A 43 60.501 8.781 3.429 1.00 1.00 H new ATOM 0 HD21 LEU A 43 59.039 11.411 2.791 1.00 1.00 H new ATOM 0 HD22 LEU A 43 60.772 11.254 3.162 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.253 12.050 1.658 1.00 1.00 H new ATOM 668 N SER A 44 63.456 10.290 -1.724 1.00 1.00 N ATOM 669 CA SER A 44 64.806 10.016 -2.207 1.00 1.00 C ATOM 670 C SER A 44 65.779 11.149 -1.901 1.00 1.00 C ATOM 671 O SER A 44 66.900 10.882 -1.469 1.00 1.00 O ATOM 672 CB SER A 44 64.767 9.779 -3.716 1.00 1.00 C ATOM 673 OG SER A 44 66.089 9.849 -4.233 1.00 1.00 O ATOM 0 H SER A 44 62.728 10.258 -2.438 1.00 1.00 H new ATOM 0 HA SER A 44 65.163 9.128 -1.685 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.330 8.804 -3.932 1.00 1.00 H new ATOM 0 HB3 SER A 44 64.135 10.525 -4.197 1.00 1.00 H new ATOM 0 HG SER A 44 66.070 9.696 -5.201 1.00 1.00 H new ATOM 679 N ARG A 45 65.399 12.397 -2.138 1.00 1.00 N ATOM 680 CA ARG A 45 66.338 13.486 -1.889 1.00 1.00 C ATOM 681 C ARG A 45 66.753 13.514 -0.417 1.00 1.00 C ATOM 682 O ARG A 45 67.942 13.563 -0.099 1.00 1.00 O ATOM 683 CB ARG A 45 65.690 14.822 -2.266 1.00 1.00 C ATOM 684 CG ARG A 45 65.568 14.913 -3.791 1.00 1.00 C ATOM 685 CD ARG A 45 64.874 16.220 -4.181 1.00 1.00 C ATOM 686 NE ARG A 45 64.761 16.310 -5.634 1.00 1.00 N ATOM 687 CZ ARG A 45 64.440 17.456 -6.231 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.212 18.521 -5.515 1.00 1.00 N ATOM 689 NH2 ARG A 45 64.354 17.515 -7.534 1.00 1.00 N ATOM 0 H ARG A 45 64.483 12.677 -2.489 1.00 1.00 H new ATOM 0 HA ARG A 45 67.227 13.325 -2.499 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.706 14.905 -1.805 1.00 1.00 H new ATOM 0 HB3 ARG A 45 66.290 15.650 -1.888 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.557 14.866 -4.247 1.00 1.00 H new ATOM 0 HG3 ARG A 45 65.001 14.063 -4.171 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.884 16.265 -3.727 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.439 17.070 -3.798 1.00 1.00 H new ATOM 0 HE ARG A 45 64.931 15.480 -6.202 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.280 18.476 -4.498 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.966 19.399 -5.971 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.533 16.682 -8.095 1.00 1.00 H new ATOM 0 HH22 ARG A 45 64.108 18.394 -7.990 1.00 1.00 H new ATOM 703 N PHE A 46 65.767 13.474 0.476 1.00 1.00 N ATOM 704 CA PHE A 46 66.027 13.490 1.914 1.00 1.00 C ATOM 705 C PHE A 46 66.730 12.213 2.361 1.00 1.00 C ATOM 706 O PHE A 46 67.625 12.241 3.203 1.00 1.00 O ATOM 707 CB PHE A 46 64.710 13.647 2.684 1.00 1.00 C ATOM 708 CG PHE A 46 64.152 15.031 2.451 1.00 1.00 C ATOM 709 CD1 PHE A 46 64.544 16.092 3.278 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.246 15.252 1.410 1.00 1.00 C ATOM 711 CE1 PHE A 46 64.029 17.375 3.061 1.00 1.00 C ATOM 712 CE2 PHE A 46 62.733 16.535 1.191 1.00 1.00 C ATOM 713 CZ PHE A 46 63.125 17.597 2.015 1.00 1.00 C ATOM 0 H PHE A 46 64.778 13.430 0.229 1.00 1.00 H new ATOM 0 HA PHE A 46 66.680 14.336 2.128 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.993 12.894 2.356 1.00 1.00 H new ATOM 0 HB3 PHE A 46 64.878 13.485 3.749 1.00 1.00 H new ATOM 0 HD1 PHE A 46 65.243 15.920 4.083 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.942 14.433 0.775 1.00 1.00 H new ATOM 0 HE1 PHE A 46 64.328 18.193 3.700 1.00 1.00 H new ATOM 0 HE2 PHE A 46 62.034 16.706 0.386 1.00 1.00 H new ATOM 0 HZ PHE A 46 62.730 18.588 1.844 1.00 1.00 H new ATOM 723 N TRP A 47 66.305 11.094 1.794 1.00 1.00 N ATOM 724 CA TRP A 47 66.881 9.801 2.137 1.00 1.00 C ATOM 725 C TRP A 47 68.366 9.743 1.788 1.00 1.00 C ATOM 726 O TRP A 47 69.173 9.212 2.551 1.00 1.00 O ATOM 727 CB TRP A 47 66.131 8.686 1.407 1.00 1.00 C ATOM 728 CG TRP A 47 66.659 7.363 1.849 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.251 6.700 2.953 1.00 1.00 C ATOM 730 CD2 TRP A 47 67.674 6.532 1.219 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.953 5.512 3.044 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.842 5.362 1.996 1.00 1.00 C ATOM 733 CE3 TRP A 47 68.455 6.676 0.059 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.756 4.371 1.637 1.00 1.00 C ATOM 735 CZ3 TRP A 47 69.377 5.682 -0.307 1.00 1.00 C ATOM 736 CH2 TRP A 47 69.526 4.530 0.480 1.00 1.00 C ATOM 0 H TRP A 47 65.564 11.054 1.095 1.00 1.00 H new ATOM 0 HA TRP A 47 66.782 9.663 3.214 1.00 1.00 H new ATOM 0 HB2 TRP A 47 65.063 8.753 1.617 1.00 1.00 H new ATOM 0 HB3 TRP A 47 66.251 8.797 0.329 1.00 1.00 H new ATOM 0 HD1 TRP A 47 65.500 7.042 3.650 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.830 4.830 3.793 1.00 1.00 H new ATOM 0 HE3 TRP A 47 68.345 7.558 -0.555 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.868 3.487 2.248 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.974 5.805 -1.198 1.00 1.00 H new ATOM 0 HH2 TRP A 47 70.234 3.767 0.193 1.00 1.00 H new ATOM 747 N ASN A 48 68.721 10.305 0.634 1.00 1.00 N ATOM 748 CA ASN A 48 70.111 10.320 0.201 1.00 1.00 C ATOM 749 C ASN A 48 70.959 11.110 1.191 1.00 1.00 C ATOM 750 O ASN A 48 72.074 10.711 1.526 1.00 1.00 O ATOM 751 CB ASN A 48 70.219 10.966 -1.183 1.00 1.00 C ATOM 752 CG ASN A 48 69.768 9.990 -2.263 1.00 1.00 C ATOM 753 OD1 ASN A 48 69.716 8.783 -2.031 1.00 1.00 O ATOM 754 ND2 ASN A 48 69.431 10.447 -3.437 1.00 1.00 N ATOM 0 H ASN A 48 68.069 10.752 -0.011 1.00 1.00 H new ATOM 0 HA ASN A 48 70.473 9.293 0.153 1.00 1.00 H new ATOM 0 HB2 ASN A 48 69.606 11.867 -1.219 1.00 1.00 H new ATOM 0 HB3 ASN A 48 71.248 11.273 -1.368 1.00 1.00 H new ATOM 0 HD21 ASN A 48 69.123 9.803 -4.166 1.00 1.00 H new ATOM 0 HD22 ASN A 48 69.475 11.448 -3.626 1.00 1.00 H new