USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 43 THR OG1 : rot 43:sc= 1.54 USER MOD Set 1.2: A 46 ASN :FLIP amide:sc= -0.521 F(o=-3.9!,f=1) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -142:sc= 0.402 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 37.873 -3.967 16.386 1.00 1.00 N ATOM 399 CA ALA A 29 38.287 -2.703 16.984 1.00 1.00 C ATOM 400 C ALA A 29 39.463 -2.917 17.931 1.00 1.00 C ATOM 401 O ALA A 29 39.285 -3.362 19.065 1.00 1.00 O ATOM 402 CB ALA A 29 37.119 -2.080 17.750 1.00 1.00 C ATOM 0 HA ALA A 29 38.597 -2.030 16.185 1.00 1.00 H new ATOM 0 HB1 ALA A 29 37.437 -1.136 18.193 1.00 1.00 H new ATOM 0 HB2 ALA A 29 36.290 -1.898 17.065 1.00 1.00 H new ATOM 0 HB3 ALA A 29 36.796 -2.761 18.538 1.00 1.00 H new ATOM 408 N LEU A 30 40.663 -2.600 17.458 1.00 1.00 N ATOM 409 CA LEU A 30 41.862 -2.762 18.272 1.00 1.00 C ATOM 410 C LEU A 30 41.951 -1.658 19.321 1.00 1.00 C ATOM 411 O LEU A 30 41.561 -1.851 20.473 1.00 1.00 O ATOM 412 CB LEU A 30 43.107 -2.724 17.384 1.00 1.00 C ATOM 413 CG LEU A 30 43.257 -4.060 16.656 1.00 1.00 C ATOM 414 CD1 LEU A 30 43.839 -3.822 15.261 1.00 1.00 C ATOM 415 CD2 LEU A 30 44.197 -4.970 17.451 1.00 1.00 C ATOM 0 H LEU A 30 40.831 -2.232 16.522 1.00 1.00 H new ATOM 0 HA LEU A 30 41.806 -3.726 18.778 1.00 1.00 H new ATOM 0 HB2 LEU A 30 43.027 -1.912 16.662 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.992 -2.526 17.989 1.00 1.00 H new ATOM 0 HG LEU A 30 42.280 -4.534 16.565 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.945 -4.775 14.744 1.00 1.00 H new ATOM 0 HD12 LEU A 30 43.171 -3.174 14.694 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.816 -3.347 15.351 1.00 1.00 H new ATOM 0 HD21 LEU A 30 44.305 -5.923 16.933 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.173 -4.494 17.542 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.783 -5.142 18.445 1.00 1.00 H new ATOM 427 N ILE A 31 42.465 -0.502 18.915 1.00 1.00 N ATOM 428 CA ILE A 31 42.598 0.626 19.829 1.00 1.00 C ATOM 429 C ILE A 31 41.272 1.383 19.990 1.00 1.00 C ATOM 430 O ILE A 31 40.990 1.905 21.069 1.00 1.00 O ATOM 431 CB ILE A 31 43.695 1.580 19.332 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.060 1.081 19.825 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.439 2.996 19.860 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.364 1.653 21.213 1.00 1.00 C ATOM 0 H ILE A 31 42.794 -0.322 17.966 1.00 1.00 H new ATOM 0 HA ILE A 31 42.877 0.233 20.807 1.00 1.00 H new ATOM 0 HB ILE A 31 43.686 1.605 18.242 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.064 -0.008 19.864 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.839 1.378 19.123 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.222 3.665 19.502 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.471 3.348 19.504 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.442 2.984 20.950 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.335 1.291 21.551 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.380 2.742 21.162 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.594 1.334 21.915 1.00 1.00 H new ATOM 446 N PRO A 32 40.454 1.465 18.962 1.00 1.00 N ATOM 447 CA PRO A 32 39.148 2.188 19.046 1.00 1.00 C ATOM 448 C PRO A 32 38.251 1.623 20.144 1.00 1.00 C ATOM 449 O PRO A 32 37.255 2.238 20.523 1.00 1.00 O ATOM 450 CB PRO A 32 38.513 1.984 17.665 1.00 1.00 C ATOM 451 CG PRO A 32 39.635 1.608 16.758 1.00 1.00 C ATOM 452 CD PRO A 32 40.666 0.891 17.623 1.00 1.00 C ATOM 0 HA PRO A 32 39.285 3.239 19.299 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.754 1.202 17.694 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.020 2.894 17.322 1.00 1.00 H new ATOM 0 HG2 PRO A 32 39.284 0.960 15.954 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.068 2.492 16.289 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.511 -0.188 17.620 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.681 1.068 17.267 1.00 1.00 H new ATOM 460 N ALA A 33 38.612 0.449 20.651 1.00 1.00 N ATOM 461 CA ALA A 33 37.833 -0.190 21.705 1.00 1.00 C ATOM 462 C ALA A 33 38.156 0.432 23.060 1.00 1.00 C ATOM 463 O ALA A 33 37.296 0.512 23.938 1.00 1.00 O ATOM 464 CB ALA A 33 38.135 -1.689 21.744 1.00 1.00 C ATOM 0 H ALA A 33 39.433 -0.076 20.352 1.00 1.00 H new ATOM 0 HA ALA A 33 36.775 -0.040 21.491 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.549 -2.158 22.534 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.876 -2.137 20.785 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.196 -1.841 21.941 1.00 1.00 H new ATOM 470 N ILE A 34 39.399 0.872 23.222 1.00 1.00 N ATOM 471 CA ILE A 34 39.824 1.486 24.476 1.00 1.00 C ATOM 472 C ILE A 34 39.477 2.971 24.487 1.00 1.00 C ATOM 473 O ILE A 34 39.442 3.602 25.544 1.00 1.00 O ATOM 474 CB ILE A 34 41.332 1.311 24.658 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.668 -0.181 24.721 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.772 1.987 25.957 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.052 -0.419 24.117 1.00 1.00 C ATOM 0 H ILE A 34 40.125 0.816 22.508 1.00 1.00 H new ATOM 0 HA ILE A 34 39.301 0.995 25.296 1.00 1.00 H new ATOM 0 HB ILE A 34 41.854 1.767 23.817 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.647 -0.526 25.755 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.919 -0.756 24.177 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.847 1.862 26.086 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.533 3.050 25.913 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.250 1.532 26.799 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.291 -1.482 24.162 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.057 -0.090 23.078 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.796 0.144 24.680 1.00 1.00 H new ATOM 489 N TYR A 35 39.222 3.523 23.306 1.00 1.00 N ATOM 490 CA TYR A 35 38.879 4.936 23.191 1.00 1.00 C ATOM 491 C TYR A 35 37.463 5.188 23.698 1.00 1.00 C ATOM 492 O TYR A 35 37.179 6.236 24.278 1.00 1.00 O ATOM 493 CB TYR A 35 38.987 5.382 21.731 1.00 1.00 C ATOM 494 CG TYR A 35 39.556 6.778 21.671 1.00 1.00 C ATOM 495 CD1 TYR A 35 38.708 7.886 21.794 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.932 6.967 21.493 1.00 1.00 C ATOM 497 CE1 TYR A 35 39.235 9.182 21.737 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.459 8.263 21.437 1.00 1.00 C ATOM 499 CZ TYR A 35 40.610 9.370 21.560 1.00 1.00 C ATOM 500 OH TYR A 35 41.131 10.647 21.503 1.00 1.00 O ATOM 0 H TYR A 35 39.246 3.018 22.420 1.00 1.00 H new ATOM 0 HA TYR A 35 39.577 5.510 23.800 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.625 4.694 21.176 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.005 5.358 21.259 1.00 1.00 H new ATOM 0 HD1 TYR A 35 37.647 7.741 21.933 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.587 6.113 21.399 1.00 1.00 H new ATOM 0 HE1 TYR A 35 38.580 10.036 21.830 1.00 1.00 H new ATOM 0 HE2 TYR A 35 42.520 8.409 21.299 1.00 1.00 H new ATOM 0 HH TYR A 35 42.102 10.599 21.378 1.00 1.00 H new ATOM 510 N MET A 36 36.579 4.222 23.475 1.00 1.00 N ATOM 511 CA MET A 36 35.194 4.350 23.913 1.00 1.00 C ATOM 512 C MET A 36 35.066 4.019 25.396 1.00 1.00 C ATOM 513 O MET A 36 34.199 4.551 26.087 1.00 1.00 O ATOM 514 CB MET A 36 34.301 3.412 23.099 1.00 1.00 C ATOM 515 CG MET A 36 34.200 3.923 21.661 1.00 1.00 C ATOM 516 SD MET A 36 32.536 4.574 21.368 1.00 1.00 S ATOM 517 CE MET A 36 33.036 6.136 20.605 1.00 1.00 C ATOM 0 H MET A 36 36.794 3.347 22.997 1.00 1.00 H new ATOM 0 HA MET A 36 34.877 5.381 23.756 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.711 2.402 23.109 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.309 3.357 23.547 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.943 4.702 21.487 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.415 3.116 20.961 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.149 6.711 20.338 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.641 6.708 21.309 1.00 1.00 H new ATOM 0 HE3 MET A 36 33.620 5.932 19.707 1.00 1.00 H new ATOM 527 N LEU A 37 35.937 3.139 25.879 1.00 1.00 N ATOM 528 CA LEU A 37 35.910 2.747 27.282 1.00 1.00 C ATOM 529 C LEU A 37 36.421 3.883 28.162 1.00 1.00 C ATOM 530 O LEU A 37 36.725 3.683 29.339 1.00 1.00 O ATOM 531 CB LEU A 37 36.780 1.502 27.495 1.00 1.00 C ATOM 532 CG LEU A 37 35.895 0.254 27.605 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.080 0.302 28.902 1.00 1.00 C ATOM 534 CD2 LEU A 37 34.944 0.193 26.407 1.00 1.00 C ATOM 0 H LEU A 37 36.664 2.687 25.324 1.00 1.00 H new ATOM 0 HA LEU A 37 34.880 2.521 27.558 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.478 1.390 26.666 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.376 1.616 28.400 1.00 1.00 H new ATOM 0 HG LEU A 37 36.529 -0.632 27.614 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.455 -0.588 28.972 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.757 0.338 29.756 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.448 1.190 28.902 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.316 -0.694 26.486 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.315 1.083 26.396 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.523 0.146 25.485 1.00 1.00 H new ATOM 546 N VAL A 38 36.513 5.076 27.584 1.00 1.00 N ATOM 547 CA VAL A 38 36.987 6.240 28.324 1.00 1.00 C ATOM 548 C VAL A 38 36.130 7.461 28.004 1.00 1.00 C ATOM 549 O VAL A 38 36.134 8.445 28.745 1.00 1.00 O ATOM 550 CB VAL A 38 38.445 6.529 27.966 1.00 1.00 C ATOM 551 CG1 VAL A 38 38.918 7.776 28.715 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.313 5.334 28.368 1.00 1.00 C ATOM 0 H VAL A 38 36.267 5.262 26.612 1.00 1.00 H new ATOM 0 HA VAL A 38 36.912 6.026 29.390 1.00 1.00 H new ATOM 0 HB VAL A 38 38.529 6.697 26.892 1.00 1.00 H new ATOM 0 HG11 VAL A 38 39.957 7.982 28.459 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.299 8.627 28.431 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.835 7.609 29.789 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.353 5.538 28.114 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.228 5.167 29.442 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.977 4.445 27.835 1.00 1.00 H new ATOM 562 N PHE A 39 35.397 7.391 26.898 1.00 1.00 N ATOM 563 CA PHE A 39 34.538 8.497 26.491 1.00 1.00 C ATOM 564 C PHE A 39 33.180 8.399 27.179 1.00 1.00 C ATOM 565 O PHE A 39 32.831 9.240 28.007 1.00 1.00 O ATOM 566 CB PHE A 39 34.347 8.479 24.974 1.00 1.00 C ATOM 567 CG PHE A 39 33.921 9.848 24.503 1.00 1.00 C ATOM 568 CD1 PHE A 39 32.616 10.296 24.741 1.00 1.00 C ATOM 569 CD2 PHE A 39 34.832 10.672 23.829 1.00 1.00 C ATOM 570 CE1 PHE A 39 32.222 11.567 24.305 1.00 1.00 C ATOM 571 CE2 PHE A 39 34.437 11.942 23.393 1.00 1.00 C ATOM 572 CZ PHE A 39 33.132 12.390 23.631 1.00 1.00 C ATOM 0 H PHE A 39 35.380 6.586 26.271 1.00 1.00 H new ATOM 0 HA PHE A 39 35.015 9.432 26.785 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.276 8.187 24.484 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.595 7.739 24.700 1.00 1.00 H new ATOM 0 HD1 PHE A 39 31.913 9.661 25.261 1.00 1.00 H new ATOM 0 HD2 PHE A 39 35.839 10.327 23.646 1.00 1.00 H new ATOM 0 HE1 PHE A 39 31.215 11.913 24.489 1.00 1.00 H new ATOM 0 HE2 PHE A 39 35.139 12.577 22.873 1.00 1.00 H new ATOM 0 HZ PHE A 39 32.828 13.370 23.295 1.00 1.00 H new ATOM 582 N LEU A 40 32.420 7.367 26.830 1.00 1.00 N ATOM 583 CA LEU A 40 31.102 7.170 27.423 1.00 1.00 C ATOM 584 C LEU A 40 31.207 7.087 28.941 1.00 1.00 C ATOM 585 O LEU A 40 30.203 7.173 29.648 1.00 1.00 O ATOM 586 CB LEU A 40 30.470 5.885 26.881 1.00 1.00 C ATOM 587 CG LEU A 40 31.374 4.693 27.201 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.781 3.899 28.366 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.475 3.788 25.971 1.00 1.00 C ATOM 0 H LEU A 40 32.690 6.660 26.146 1.00 1.00 H new ATOM 0 HA LEU A 40 30.474 8.021 27.159 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.485 5.737 27.325 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.325 5.965 25.804 1.00 1.00 H new ATOM 0 HG LEU A 40 32.366 5.053 27.474 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.426 3.050 28.593 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.705 4.542 29.243 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.789 3.539 28.093 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.119 2.938 26.197 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.482 3.429 25.701 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.896 4.351 25.138 1.00 1.00 H new ATOM 601 N LEU A 41 32.429 6.921 29.436 1.00 1.00 N ATOM 602 CA LEU A 41 32.653 6.830 30.874 1.00 1.00 C ATOM 603 C LEU A 41 32.635 8.219 31.502 1.00 1.00 C ATOM 604 O LEU A 41 32.019 8.431 32.547 1.00 1.00 O ATOM 605 CB LEU A 41 34.000 6.159 31.151 1.00 1.00 C ATOM 606 CG LEU A 41 33.790 4.948 32.063 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.130 4.251 32.304 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.209 5.413 33.401 1.00 1.00 C ATOM 0 H LEU A 41 33.273 6.847 28.868 1.00 1.00 H new ATOM 0 HA LEU A 41 31.854 6.232 31.313 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.462 5.846 30.214 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.681 6.868 31.621 1.00 1.00 H new ATOM 0 HG LEU A 41 33.099 4.251 31.588 1.00 1.00 H new ATOM 0 HD11 LEU A 41 34.980 3.389 32.954 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.545 3.920 31.352 1.00 1.00 H new ATOM 0 HD13 LEU A 41 35.822 4.947 32.779 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.059 4.551 34.052 1.00 1.00 H new ATOM 0 HD22 LEU A 41 33.900 6.110 33.875 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.254 5.909 33.230 1.00 1.00 H new ATOM 620 N GLY A 42 33.310 9.165 30.856 1.00 1.00 N ATOM 621 CA GLY A 42 33.360 10.531 31.360 1.00 1.00 C ATOM 622 C GLY A 42 31.955 11.064 31.613 1.00 1.00 C ATOM 623 O GLY A 42 31.726 11.816 32.559 1.00 1.00 O ATOM 0 H GLY A 42 33.826 9.012 29.989 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.938 10.562 32.284 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.873 11.170 30.642 1.00 1.00 H new ATOM 627 N THR A 43 31.017 10.667 30.760 1.00 1.00 N ATOM 628 CA THR A 43 29.635 11.109 30.900 1.00 1.00 C ATOM 629 C THR A 43 28.724 10.318 29.965 1.00 1.00 C ATOM 630 O THR A 43 28.840 9.098 29.861 1.00 1.00 O ATOM 631 CB THR A 43 29.527 12.600 30.577 1.00 1.00 C ATOM 632 OG1 THR A 43 28.194 13.037 30.802 1.00 1.00 O ATOM 633 CG2 THR A 43 29.904 12.834 29.113 1.00 1.00 C ATOM 0 H THR A 43 31.187 10.045 29.970 1.00 1.00 H new ATOM 0 HA THR A 43 29.321 10.937 31.930 1.00 1.00 H new ATOM 0 HB THR A 43 30.206 13.162 31.219 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.860 12.652 31.639 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.827 13.897 28.883 1.00 1.00 H new ATOM 0 HG22 THR A 43 30.927 12.499 28.943 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.227 12.273 28.469 1.00 1.00 H new ATOM 641 N THR A 44 27.825 11.028 29.288 1.00 1.00 N ATOM 642 CA THR A 44 26.893 10.397 28.354 1.00 1.00 C ATOM 643 C THR A 44 26.070 9.312 29.044 1.00 1.00 C ATOM 644 O THR A 44 24.890 9.505 29.333 1.00 1.00 O ATOM 645 CB THR A 44 27.666 9.790 27.181 1.00 1.00 C ATOM 646 OG1 THR A 44 28.060 10.825 26.291 1.00 1.00 O ATOM 647 CG2 THR A 44 26.775 8.790 26.440 1.00 1.00 C ATOM 0 H THR A 44 27.721 12.040 29.368 1.00 1.00 H new ATOM 0 HA THR A 44 26.210 11.163 27.987 1.00 1.00 H new ATOM 0 HB THR A 44 28.550 9.275 27.557 1.00 1.00 H new ATOM 0 HG1 THR A 44 28.557 10.439 25.540 1.00 1.00 H new ATOM 0 HG21 THR A 44 27.328 8.359 25.605 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.473 7.996 27.123 1.00 1.00 H new ATOM 0 HG23 THR A 44 25.889 9.301 26.063 1.00 1.00 H new ATOM 655 N GLY A 45 26.699 8.171 29.306 1.00 1.00 N ATOM 656 CA GLY A 45 26.017 7.062 29.962 1.00 1.00 C ATOM 657 C GLY A 45 25.831 7.352 31.445 1.00 1.00 C ATOM 658 O GLY A 45 25.668 6.440 32.255 1.00 1.00 O ATOM 0 H GLY A 45 27.676 7.991 29.075 1.00 1.00 H new ATOM 0 HA2 GLY A 45 25.047 6.896 29.494 1.00 1.00 H new ATOM 0 HA3 GLY A 45 26.594 6.146 29.834 1.00 1.00 H new ATOM 662 N ASN A 46 25.854 8.633 31.790 1.00 1.00 N ATOM 663 CA ASN A 46 25.685 9.051 33.170 1.00 1.00 C ATOM 664 C ASN A 46 24.755 10.259 33.236 1.00 1.00 C ATOM 665 O ASN A 46 25.035 11.313 32.663 1.00 1.00 O ATOM 666 CB ASN A 46 27.049 9.388 33.786 1.00 1.00 C ATOM 667 CG ASN A 46 27.149 10.881 34.075 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.380 11.711 33.094 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 27.004 11.305 35.221 1.00 1.00 N flip ATOM 0 H ASN A 46 25.988 9.399 31.130 1.00 1.00 H new ATOM 0 HA ASN A 46 25.239 8.236 33.740 1.00 1.00 H new ATOM 0 HB2 ASN A 46 27.188 8.823 34.708 1.00 1.00 H new ATOM 0 HB3 ASN A 46 27.846 9.089 33.105 1.00 1.00 H new ATOM 0 HD21 ASN A 46 26.824 10.655 35.986 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.064 12.306 35.406 1.00 1.00 H new ATOM 683 N LEU A 48 20.982 10.449 32.454 1.00 1.00 N ATOM 684 CA LEU A 48 19.673 9.970 32.025 1.00 1.00 C ATOM 685 C LEU A 48 19.707 8.463 31.787 1.00 1.00 C ATOM 686 O LEU A 48 18.792 7.742 32.184 1.00 1.00 O ATOM 687 CB LEU A 48 19.252 10.683 30.735 1.00 1.00 C ATOM 688 CG LEU A 48 18.247 11.796 31.051 1.00 1.00 C ATOM 689 CD1 LEU A 48 16.923 11.191 31.527 1.00 1.00 C ATOM 690 CD2 LEU A 48 18.814 12.704 32.147 1.00 1.00 C ATOM 0 HA LEU A 48 18.951 10.187 32.812 1.00 1.00 H new ATOM 0 HB2 LEU A 48 20.128 11.103 30.240 1.00 1.00 H new ATOM 0 HB3 LEU A 48 18.808 9.967 30.043 1.00 1.00 H new ATOM 0 HG LEU A 48 18.069 12.379 30.147 1.00 1.00 H new ATOM 0 HD11 LEU A 48 16.216 11.991 31.749 1.00 1.00 H new ATOM 0 HD12 LEU A 48 16.513 10.551 30.745 1.00 1.00 H new ATOM 0 HD13 LEU A 48 17.096 10.600 32.426 1.00 1.00 H new ATOM 0 HD21 LEU A 48 18.098 13.495 32.371 1.00 1.00 H new ATOM 0 HD22 LEU A 48 18.999 12.117 33.047 1.00 1.00 H new ATOM 0 HD23 LEU A 48 19.749 13.147 31.805 1.00 1.00 H new ATOM 702 N VAL A 49 20.768 7.995 31.136 1.00 1.00 N ATOM 703 CA VAL A 49 20.909 6.571 30.851 1.00 1.00 C ATOM 704 C VAL A 49 20.718 5.750 32.123 1.00 1.00 C ATOM 705 O VAL A 49 20.617 4.524 32.071 1.00 1.00 O ATOM 706 CB VAL A 49 22.292 6.292 30.262 1.00 1.00 C ATOM 707 CG1 VAL A 49 22.406 4.809 29.903 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.489 7.137 29.001 1.00 1.00 C ATOM 0 H VAL A 49 21.536 8.575 30.799 1.00 1.00 H new ATOM 0 HA VAL A 49 20.144 6.285 30.130 1.00 1.00 H new ATOM 0 HB VAL A 49 23.056 6.548 30.996 1.00 1.00 H new ATOM 0 HG11 VAL A 49 23.392 4.611 29.483 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.266 4.206 30.800 1.00 1.00 H new ATOM 0 HG13 VAL A 49 21.641 4.552 29.170 1.00 1.00 H new ATOM 0 HG21 VAL A 49 23.475 6.939 28.580 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.724 6.881 28.268 1.00 1.00 H new ATOM 0 HG23 VAL A 49 22.409 8.194 29.255 1.00 1.00 H new ATOM 718 N LEU A 50 20.670 6.433 33.261 1.00 1.00 N ATOM 719 CA LEU A 50 20.490 5.757 34.541 1.00 1.00 C ATOM 720 C LEU A 50 19.024 5.783 34.958 1.00 1.00 C ATOM 721 O LEU A 50 18.493 4.790 35.455 1.00 1.00 O ATOM 722 CB LEU A 50 21.339 6.439 35.615 1.00 1.00 C ATOM 723 CG LEU A 50 22.753 6.664 35.081 1.00 1.00 C ATOM 724 CD1 LEU A 50 23.611 7.318 36.166 1.00 1.00 C ATOM 725 CD2 LEU A 50 23.368 5.318 34.690 1.00 1.00 C ATOM 0 H LEU A 50 20.753 7.448 33.324 1.00 1.00 H new ATOM 0 HA LEU A 50 20.807 4.720 34.431 1.00 1.00 H new ATOM 0 HB2 LEU A 50 20.890 7.391 35.898 1.00 1.00 H new ATOM 0 HB3 LEU A 50 21.372 5.822 36.513 1.00 1.00 H new ATOM 0 HG LEU A 50 22.713 7.315 34.208 1.00 1.00 H new ATOM 0 HD11 LEU A 50 24.620 7.478 35.785 1.00 1.00 H new ATOM 0 HD12 LEU A 50 23.173 8.275 36.448 1.00 1.00 H new ATOM 0 HD13 LEU A 50 23.652 6.667 37.039 1.00 1.00 H new ATOM 0 HD21 LEU A 50 24.377 5.476 34.309 1.00 1.00 H new ATOM 0 HD22 LEU A 50 23.408 4.669 35.564 1.00 1.00 H new ATOM 0 HD23 LEU A 50 22.758 4.850 33.918 1.00 1.00 H new ATOM 737 N TRP A 51 18.376 6.925 34.754 1.00 1.00 N ATOM 738 CA TRP A 51 16.971 7.069 35.114 1.00 1.00 C ATOM 739 C TRP A 51 16.118 6.046 34.371 1.00 1.00 C ATOM 740 O TRP A 51 14.942 5.863 34.680 1.00 1.00 O ATOM 741 CB TRP A 51 16.490 8.482 34.774 1.00 1.00 C ATOM 742 CG TRP A 51 15.326 8.405 33.838 1.00 1.00 C ATOM 743 CD1 TRP A 51 15.409 8.119 32.518 1.00 1.00 C ATOM 744 CD2 TRP A 51 13.912 8.607 34.126 1.00 1.00 C ATOM 745 NE1 TRP A 51 14.136 8.135 31.977 1.00 1.00 N ATOM 746 CE2 TRP A 51 13.179 8.431 32.929 1.00 1.00 C ATOM 747 CE3 TRP A 51 13.202 8.925 35.297 1.00 1.00 C ATOM 748 CZ2 TRP A 51 11.791 8.564 32.895 1.00 1.00 C ATOM 749 CZ3 TRP A 51 11.804 9.061 35.266 1.00 1.00 C ATOM 750 CH2 TRP A 51 11.101 8.880 34.067 1.00 1.00 C ATOM 0 H TRP A 51 18.798 7.758 34.344 1.00 1.00 H new ATOM 0 HA TRP A 51 16.870 6.897 36.186 1.00 1.00 H new ATOM 0 HB2 TRP A 51 16.203 9.008 35.684 1.00 1.00 H new ATOM 0 HB3 TRP A 51 17.299 9.052 34.318 1.00 1.00 H new ATOM 0 HD1 TRP A 51 16.320 7.912 31.976 1.00 1.00 H new ATOM 0 HE1 TRP A 51 13.929 7.951 30.995 1.00 1.00 H new ATOM 0 HE3 TRP A 51 13.734 9.066 36.226 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 11.254 8.424 31.969 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 11.268 9.306 36.171 1.00 1.00 H new ATOM 0 HH2 TRP A 51 10.026 8.985 34.050 1.00 1.00 H new ATOM 761 N THR A 52 16.719 5.384 33.387 1.00 1.00 N ATOM 762 CA THR A 52 16.004 4.384 32.605 1.00 1.00 C ATOM 763 C THR A 52 16.366 2.977 33.069 1.00 1.00 C ATOM 764 O THR A 52 15.646 2.017 32.795 1.00 1.00 O ATOM 765 CB THR A 52 16.347 4.537 31.120 1.00 1.00 C ATOM 766 OG1 THR A 52 15.348 3.898 30.337 1.00 1.00 O ATOM 767 CG2 THR A 52 17.707 3.894 30.840 1.00 1.00 C ATOM 0 H THR A 52 17.692 5.521 33.114 1.00 1.00 H new ATOM 0 HA THR A 52 14.935 4.537 32.749 1.00 1.00 H new ATOM 0 HB THR A 52 16.389 5.595 30.863 1.00 1.00 H new ATOM 0 HG1 THR A 52 15.565 3.996 29.386 1.00 1.00 H new ATOM 0 HG21 THR A 52 17.950 4.003 29.783 1.00 1.00 H new ATOM 0 HG22 THR A 52 18.472 4.385 31.441 1.00 1.00 H new ATOM 0 HG23 THR A 52 17.668 2.835 31.096 1.00 1.00 H new ATOM 775 N VAL A 53 17.486 2.863 33.776 1.00 1.00 N ATOM 776 CA VAL A 53 17.934 1.567 34.274 1.00 1.00 C ATOM 777 C VAL A 53 17.052 1.105 35.431 1.00 1.00 C ATOM 778 O VAL A 53 17.031 -0.078 35.771 1.00 1.00 O ATOM 779 CB VAL A 53 19.386 1.662 34.743 1.00 1.00 C ATOM 780 CG1 VAL A 53 19.749 0.409 35.541 1.00 1.00 C ATOM 781 CG2 VAL A 53 20.307 1.775 33.526 1.00 1.00 C ATOM 0 H VAL A 53 18.096 3.645 34.015 1.00 1.00 H new ATOM 0 HA VAL A 53 17.861 0.841 33.464 1.00 1.00 H new ATOM 0 HB VAL A 53 19.506 2.542 35.375 1.00 1.00 H new ATOM 0 HG11 VAL A 53 20.784 0.478 35.875 1.00 1.00 H new ATOM 0 HG12 VAL A 53 19.093 0.327 36.408 1.00 1.00 H new ATOM 0 HG13 VAL A 53 19.629 -0.472 34.910 1.00 1.00 H new ATOM 0 HG21 VAL A 53 21.343 1.843 33.859 1.00 1.00 H new ATOM 0 HG22 VAL A 53 20.186 0.895 32.895 1.00 1.00 H new ATOM 0 HG23 VAL A 53 20.050 2.668 32.957 1.00 1.00 H new ATOM 791 N PHE A 54 16.328 2.045 36.030 1.00 1.00 N ATOM 792 CA PHE A 54 15.448 1.722 37.147 1.00 1.00 C ATOM 793 C PHE A 54 13.994 1.670 36.687 1.00 1.00 C ATOM 794 O PHE A 54 13.090 1.416 37.483 1.00 1.00 O ATOM 795 CB PHE A 54 15.609 2.767 38.255 1.00 1.00 C ATOM 796 CG PHE A 54 14.510 3.797 38.152 1.00 1.00 C ATOM 797 CD1 PHE A 54 14.687 4.925 37.342 1.00 1.00 C ATOM 798 CD2 PHE A 54 13.319 3.628 38.868 1.00 1.00 C ATOM 799 CE1 PHE A 54 13.672 5.885 37.248 1.00 1.00 C ATOM 800 CE2 PHE A 54 12.305 4.590 38.774 1.00 1.00 C ATOM 801 CZ PHE A 54 12.481 5.718 37.965 1.00 1.00 C ATOM 0 H PHE A 54 16.333 3.029 35.763 1.00 1.00 H new ATOM 0 HA PHE A 54 15.723 0.741 37.535 1.00 1.00 H new ATOM 0 HB2 PHE A 54 15.576 2.283 39.231 1.00 1.00 H new ATOM 0 HB3 PHE A 54 16.582 3.251 38.172 1.00 1.00 H new ATOM 0 HD1 PHE A 54 15.606 5.055 36.790 1.00 1.00 H new ATOM 0 HD2 PHE A 54 13.182 2.757 39.492 1.00 1.00 H new ATOM 0 HE1 PHE A 54 13.808 6.755 36.622 1.00 1.00 H new ATOM 0 HE2 PHE A 54 11.386 4.461 39.327 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.699 6.459 37.894 1.00 1.00 H new ATOM 811 N ARG A 55 13.780 1.909 35.396 1.00 1.00 N ATOM 812 CA ARG A 55 12.433 1.882 34.833 1.00 1.00 C ATOM 813 C ARG A 55 12.231 0.625 33.992 1.00 1.00 C ATOM 814 O ARG A 55 11.244 -0.091 34.158 1.00 1.00 O ATOM 815 CB ARG A 55 12.206 3.121 33.962 1.00 1.00 C ATOM 816 CG ARG A 55 12.066 4.358 34.852 1.00 1.00 C ATOM 817 CD ARG A 55 10.611 4.829 34.847 1.00 1.00 C ATOM 818 NE ARG A 55 9.712 3.699 35.051 1.00 1.00 N ATOM 819 CZ ARG A 55 9.429 3.257 36.273 1.00 1.00 C ATOM 820 NH1 ARG A 55 9.960 3.836 37.315 1.00 1.00 N ATOM 821 NH2 ARG A 55 8.621 2.245 36.429 1.00 1.00 N ATOM 0 H ARG A 55 14.517 2.122 34.724 1.00 1.00 H new ATOM 0 HA ARG A 55 11.716 1.878 35.654 1.00 1.00 H new ATOM 0 HB2 ARG A 55 13.040 3.250 33.272 1.00 1.00 H new ATOM 0 HB3 ARG A 55 11.308 2.993 33.357 1.00 1.00 H new ATOM 0 HG2 ARG A 55 12.380 4.124 35.869 1.00 1.00 H new ATOM 0 HG3 ARG A 55 12.718 5.154 34.492 1.00 1.00 H new ATOM 0 HD2 ARG A 55 10.459 5.570 35.632 1.00 1.00 H new ATOM 0 HD3 ARG A 55 10.383 5.317 33.900 1.00 1.00 H new ATOM 0 HE ARG A 55 9.293 3.240 34.242 1.00 1.00 H new ATOM 0 HH11 ARG A 55 10.592 4.627 37.192 1.00 1.00 H new ATOM 0 HH12 ARG A 55 9.743 3.497 38.252 1.00 1.00 H new ATOM 0 HH21 ARG A 55 8.207 1.793 35.614 1.00 1.00 H new ATOM 0 HH22 ARG A 55 8.404 1.906 37.366 1.00 1.00 H new ATOM 835 N LYS A 56 13.173 0.364 33.092 1.00 1.00 N ATOM 836 CA LYS A 56 13.087 -0.810 32.231 1.00 1.00 C ATOM 837 C LYS A 56 12.813 -2.060 33.059 1.00 1.00 C ATOM 838 O LYS A 56 11.789 -2.720 32.885 1.00 1.00 O ATOM 839 CB LYS A 56 14.394 -0.985 31.455 1.00 1.00 C ATOM 840 CG LYS A 56 14.688 0.285 30.655 1.00 1.00 C ATOM 841 CD LYS A 56 14.581 -0.016 29.159 1.00 1.00 C ATOM 842 CE LYS A 56 15.720 -0.949 28.742 1.00 1.00 C ATOM 843 NZ LYS A 56 15.157 -2.143 28.050 1.00 1.00 N ATOM 0 H LYS A 56 13.998 0.944 32.940 1.00 1.00 H new ATOM 0 HA LYS A 56 12.266 -0.665 31.529 1.00 1.00 H new ATOM 0 HB2 LYS A 56 15.213 -1.191 32.144 1.00 1.00 H new ATOM 0 HB3 LYS A 56 14.319 -1.841 30.784 1.00 1.00 H new ATOM 0 HG2 LYS A 56 13.985 1.071 30.929 1.00 1.00 H new ATOM 0 HG3 LYS A 56 15.686 0.653 30.892 1.00 1.00 H new ATOM 0 HD2 LYS A 56 13.619 -0.478 28.938 1.00 1.00 H new ATOM 0 HD3 LYS A 56 14.628 0.911 28.587 1.00 1.00 H new ATOM 0 HE2 LYS A 56 16.410 -0.425 28.081 1.00 1.00 H new ATOM 0 HE3 LYS A 56 16.290 -1.258 29.618 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 15.931 -2.777 27.767 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 14.515 -2.647 28.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 14.632 -1.839 27.205 1.00 1.00 H new ATOM 857 N LYS A 57 13.736 -2.380 33.961 1.00 1.00 N ATOM 858 CA LYS A 57 13.583 -3.554 34.813 1.00 1.00 C ATOM 859 C LYS A 57 12.534 -3.300 35.890 1.00 1.00 C ATOM 860 O LYS A 57 12.712 -3.684 37.045 1.00 1.00 O ATOM 861 CB LYS A 57 14.920 -3.901 35.469 1.00 1.00 C ATOM 862 CG LYS A 57 15.979 -4.124 34.387 1.00 1.00 C ATOM 863 CD LYS A 57 17.202 -3.254 34.682 1.00 1.00 C ATOM 864 CE LYS A 57 17.782 -3.630 36.047 1.00 1.00 C ATOM 865 NZ LYS A 57 17.437 -2.574 37.040 1.00 1.00 N ATOM 0 H LYS A 57 14.591 -1.847 34.120 1.00 1.00 H new ATOM 0 HA LYS A 57 13.256 -4.390 34.194 1.00 1.00 H new ATOM 0 HB2 LYS A 57 15.230 -3.096 36.135 1.00 1.00 H new ATOM 0 HB3 LYS A 57 14.815 -4.798 36.080 1.00 1.00 H new ATOM 0 HG2 LYS A 57 16.266 -5.175 34.356 1.00 1.00 H new ATOM 0 HG3 LYS A 57 15.571 -3.876 33.407 1.00 1.00 H new ATOM 0 HD2 LYS A 57 17.954 -3.391 33.905 1.00 1.00 H new ATOM 0 HD3 LYS A 57 16.922 -2.201 34.672 1.00 1.00 H new ATOM 0 HE2 LYS A 57 17.385 -4.592 36.370 1.00 1.00 H new ATOM 0 HE3 LYS A 57 18.864 -3.739 35.977 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 18.240 -2.428 37.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 17.227 -1.685 36.543 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 16.603 -2.870 37.586 1.00 1.00 H new ATOM 879 N GLY A 58 11.443 -2.648 35.503 1.00 1.00 N ATOM 880 CA GLY A 58 10.371 -2.346 36.444 1.00 1.00 C ATOM 881 C GLY A 58 9.346 -3.473 36.484 1.00 1.00 C ATOM 882 O GLY A 58 8.338 -3.433 35.779 1.00 1.00 O ATOM 0 H GLY A 58 11.278 -2.321 34.551 1.00 1.00 H new ATOM 0 HA2 GLY A 58 10.788 -2.194 37.439 1.00 1.00 H new ATOM 0 HA3 GLY A 58 9.882 -1.415 36.157 1.00 1.00 H new