USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=5 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 Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 171:sc=-0.00531 (180deg=-0.269) USER MOD Single : A 43 THR OG1 : rot 80:sc= 0.773 USER MOD Single : A 44 THR OG1 : rot 90:sc= -1.07! USER MOD Single : A 46 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.36) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 37.392 -2.352 15.231 1.00 1.00 N ATOM 399 CA ALA A 29 37.489 -1.589 16.471 1.00 1.00 C ATOM 400 C ALA A 29 38.531 -2.204 17.398 1.00 1.00 C ATOM 401 O ALA A 29 38.210 -2.657 18.496 1.00 1.00 O ATOM 402 CB ALA A 29 36.134 -1.566 17.177 1.00 1.00 C ATOM 0 HA ALA A 29 37.790 -0.571 16.225 1.00 1.00 H new ATOM 0 HB1 ALA A 29 36.215 -0.995 18.102 1.00 1.00 H new ATOM 0 HB2 ALA A 29 35.393 -1.101 16.527 1.00 1.00 H new ATOM 0 HB3 ALA A 29 35.826 -2.586 17.407 1.00 1.00 H new ATOM 408 N LEU A 30 39.779 -2.214 16.947 1.00 1.00 N ATOM 409 CA LEU A 30 40.863 -2.773 17.744 1.00 1.00 C ATOM 410 C LEU A 30 41.334 -1.768 18.789 1.00 1.00 C ATOM 411 O LEU A 30 41.341 -2.059 19.986 1.00 1.00 O ATOM 412 CB LEU A 30 42.030 -3.153 16.833 1.00 1.00 C ATOM 413 CG LEU A 30 41.762 -4.521 16.205 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.480 -4.616 14.858 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.281 -5.620 17.136 1.00 1.00 C ATOM 0 H LEU A 30 40.064 -1.844 16.040 1.00 1.00 H new ATOM 0 HA LEU A 30 40.495 -3.662 18.256 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.156 -2.402 16.054 1.00 1.00 H new ATOM 0 HB3 LEU A 30 42.958 -3.179 17.404 1.00 1.00 H new ATOM 0 HG LEU A 30 40.690 -4.646 16.054 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.288 -5.592 14.411 1.00 1.00 H new ATOM 0 HD12 LEU A 30 42.112 -3.834 14.194 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.552 -4.490 15.008 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.090 -6.596 16.689 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.353 -5.493 17.286 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.770 -5.555 18.096 1.00 1.00 H new ATOM 427 N ILE A 31 41.726 -0.585 18.330 1.00 1.00 N ATOM 428 CA ILE A 31 42.196 0.457 19.235 1.00 1.00 C ATOM 429 C ILE A 31 41.030 1.332 19.709 1.00 1.00 C ATOM 430 O ILE A 31 40.975 1.710 20.879 1.00 1.00 O ATOM 431 CB ILE A 31 43.279 1.305 18.535 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.658 0.945 19.113 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.021 2.812 18.711 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.806 1.482 20.543 1.00 1.00 C ATOM 0 H ILE A 31 41.728 -0.325 17.344 1.00 1.00 H new ATOM 0 HA ILE A 31 42.635 -0.010 20.116 1.00 1.00 H new ATOM 0 HB ILE A 31 43.248 1.084 17.468 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.787 -0.137 19.111 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.442 1.361 18.480 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.804 3.377 18.205 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.053 3.068 18.281 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.023 3.060 19.772 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.789 1.216 20.932 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.700 2.567 20.537 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.034 1.045 21.177 1.00 1.00 H new ATOM 446 N PRO A 32 40.106 1.663 18.838 1.00 1.00 N ATOM 447 CA PRO A 32 38.933 2.513 19.204 1.00 1.00 C ATOM 448 C PRO A 32 38.105 1.894 20.327 1.00 1.00 C ATOM 449 O PRO A 32 37.270 2.562 20.936 1.00 1.00 O ATOM 450 CB PRO A 32 38.114 2.605 17.911 1.00 1.00 C ATOM 451 CG PRO A 32 39.051 2.230 16.811 1.00 1.00 C ATOM 452 CD PRO A 32 40.068 1.271 17.420 1.00 1.00 C ATOM 0 HA PRO A 32 39.244 3.488 19.580 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.257 1.932 17.942 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.723 3.612 17.766 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.515 1.757 15.989 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.545 3.112 16.404 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.762 0.232 17.299 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.046 1.372 16.950 1.00 1.00 H new ATOM 460 N ALA A 33 38.344 0.614 20.594 1.00 1.00 N ATOM 461 CA ALA A 33 37.614 -0.086 21.646 1.00 1.00 C ATOM 462 C ALA A 33 38.047 0.413 23.021 1.00 1.00 C ATOM 463 O ALA A 33 37.247 0.457 23.956 1.00 1.00 O ATOM 464 CB ALA A 33 37.867 -1.591 21.543 1.00 1.00 C ATOM 0 H ALA A 33 39.031 0.044 20.101 1.00 1.00 H new ATOM 0 HA ALA A 33 36.550 0.113 21.519 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.319 -2.107 22.331 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.529 -1.951 20.571 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.933 -1.789 21.653 1.00 1.00 H new ATOM 470 N ILE A 34 39.316 0.788 23.137 1.00 1.00 N ATOM 471 CA ILE A 34 39.844 1.282 24.404 1.00 1.00 C ATOM 472 C ILE A 34 39.574 2.777 24.549 1.00 1.00 C ATOM 473 O ILE A 34 39.446 3.289 25.661 1.00 1.00 O ATOM 474 CB ILE A 34 41.349 1.025 24.479 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.598 -0.457 24.768 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.956 1.870 25.600 1.00 1.00 C ATOM 477 CD1 ILE A 34 42.942 -0.876 24.171 1.00 1.00 C ATOM 0 H ILE A 34 39.994 0.760 22.376 1.00 1.00 H new ATOM 0 HA ILE A 34 39.345 0.752 25.215 1.00 1.00 H new ATOM 0 HB ILE A 34 41.811 1.295 23.529 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.595 -0.634 25.844 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.796 -1.061 24.344 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.029 1.687 25.653 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.778 2.926 25.397 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.494 1.600 26.550 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.119 -1.932 24.377 1.00 1.00 H new ATOM 0 HD12 ILE A 34 42.928 -0.714 23.093 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.739 -0.281 24.616 1.00 1.00 H new ATOM 489 N TYR A 35 39.489 3.470 23.418 1.00 1.00 N ATOM 490 CA TYR A 35 39.234 4.906 23.431 1.00 1.00 C ATOM 491 C TYR A 35 37.823 5.195 23.934 1.00 1.00 C ATOM 492 O TYR A 35 37.599 6.162 24.662 1.00 1.00 O ATOM 493 CB TYR A 35 39.403 5.478 22.022 1.00 1.00 C ATOM 494 CG TYR A 35 40.275 6.711 22.080 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.964 7.745 22.972 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.391 6.822 21.243 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.769 8.889 23.027 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.197 7.965 21.298 1.00 1.00 C ATOM 499 CZ TYR A 35 41.886 8.998 22.190 1.00 1.00 C ATOM 500 OH TYR A 35 42.680 10.126 22.243 1.00 1.00 O ATOM 0 H TYR A 35 39.592 3.065 22.488 1.00 1.00 H new ATOM 0 HA TYR A 35 39.951 5.378 24.103 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.853 4.732 21.367 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.429 5.728 21.600 1.00 1.00 H new ATOM 0 HD1 TYR A 35 39.103 7.660 23.618 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.630 6.025 20.554 1.00 1.00 H new ATOM 0 HE1 TYR A 35 40.529 9.687 23.714 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.059 8.050 20.652 1.00 1.00 H new ATOM 0 HH TYR A 35 43.413 10.041 21.598 1.00 1.00 H new ATOM 510 N MET A 36 36.874 4.351 23.540 1.00 1.00 N ATOM 511 CA MET A 36 35.489 4.525 23.958 1.00 1.00 C ATOM 512 C MET A 36 35.323 4.162 25.430 1.00 1.00 C ATOM 513 O MET A 36 34.434 4.675 26.110 1.00 1.00 O ATOM 514 CB MET A 36 34.572 3.645 23.107 1.00 1.00 C ATOM 515 CG MET A 36 34.626 4.106 21.650 1.00 1.00 C ATOM 516 SD MET A 36 34.441 2.677 20.555 1.00 1.00 S ATOM 517 CE MET A 36 34.985 3.486 19.031 1.00 1.00 C ATOM 0 H MET A 36 37.038 3.546 22.936 1.00 1.00 H new ATOM 0 HA MET A 36 35.217 5.572 23.821 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.881 2.602 23.181 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.549 3.701 23.479 1.00 1.00 H new ATOM 0 HG2 MET A 36 33.834 4.830 21.457 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.573 4.609 21.452 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.103 2.740 18.245 1.00 1.00 H new ATOM 0 HE2 MET A 36 34.242 4.222 18.724 1.00 1.00 H new ATOM 0 HE3 MET A 36 35.939 3.984 19.204 1.00 1.00 H new ATOM 527 N LEU A 37 36.184 3.273 25.914 1.00 1.00 N ATOM 528 CA LEU A 37 36.124 2.847 27.308 1.00 1.00 C ATOM 529 C LEU A 37 36.614 3.962 28.229 1.00 1.00 C ATOM 530 O LEU A 37 36.888 3.731 29.407 1.00 1.00 O ATOM 531 CB LEU A 37 36.990 1.598 27.509 1.00 1.00 C ATOM 532 CG LEU A 37 36.106 0.346 27.564 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.257 0.358 28.840 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.185 0.316 26.341 1.00 1.00 C ATOM 0 H LEU A 37 36.926 2.836 25.367 1.00 1.00 H new ATOM 0 HA LEU A 37 35.088 2.615 27.555 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.709 1.510 26.694 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.563 1.688 28.432 1.00 1.00 H new ATOM 0 HG LEU A 37 36.743 -0.539 27.566 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.633 -0.535 28.870 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.911 0.373 29.712 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.623 1.244 28.847 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.557 -0.574 26.380 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.555 1.205 26.338 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.787 0.295 25.433 1.00 1.00 H new ATOM 546 N VAL A 38 36.721 5.169 27.683 1.00 1.00 N ATOM 547 CA VAL A 38 37.179 6.312 28.465 1.00 1.00 C ATOM 548 C VAL A 38 36.320 7.539 28.174 1.00 1.00 C ATOM 549 O VAL A 38 36.374 8.532 28.899 1.00 1.00 O ATOM 550 CB VAL A 38 38.640 6.621 28.133 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.136 7.762 29.022 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.492 5.375 28.383 1.00 1.00 C ATOM 0 H VAL A 38 36.499 5.380 26.710 1.00 1.00 H new ATOM 0 HA VAL A 38 37.092 6.063 29.522 1.00 1.00 H new ATOM 0 HB VAL A 38 38.720 6.915 27.086 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.177 7.982 28.785 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.529 8.650 28.847 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.056 7.469 30.069 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.534 5.593 28.147 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.411 5.083 29.430 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.140 4.560 27.750 1.00 1.00 H new ATOM 562 N PHE A 39 35.528 7.462 27.110 1.00 1.00 N ATOM 563 CA PHE A 39 34.661 8.574 26.734 1.00 1.00 C ATOM 564 C PHE A 39 33.305 8.452 27.421 1.00 1.00 C ATOM 565 O PHE A 39 32.941 9.287 28.250 1.00 1.00 O ATOM 566 CB PHE A 39 34.468 8.596 25.217 1.00 1.00 C ATOM 567 CG PHE A 39 35.325 9.682 24.615 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.952 11.026 24.751 1.00 1.00 C ATOM 569 CD2 PHE A 39 36.494 9.349 23.922 1.00 1.00 C ATOM 570 CE1 PHE A 39 35.747 12.034 24.193 1.00 1.00 C ATOM 571 CE2 PHE A 39 37.290 10.357 23.364 1.00 1.00 C ATOM 572 CZ PHE A 39 36.916 11.699 23.500 1.00 1.00 C ATOM 0 H PHE A 39 35.468 6.649 26.497 1.00 1.00 H new ATOM 0 HA PHE A 39 35.134 9.503 27.053 1.00 1.00 H new ATOM 0 HB2 PHE A 39 34.736 7.629 24.792 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.419 8.770 24.976 1.00 1.00 H new ATOM 0 HD1 PHE A 39 34.050 11.284 25.287 1.00 1.00 H new ATOM 0 HD2 PHE A 39 36.783 8.314 23.817 1.00 1.00 H new ATOM 0 HE1 PHE A 39 35.459 13.070 24.297 1.00 1.00 H new ATOM 0 HE2 PHE A 39 38.192 10.099 22.829 1.00 1.00 H new ATOM 0 HZ PHE A 39 37.530 12.477 23.070 1.00 1.00 H new ATOM 582 N LEU A 40 32.562 7.407 27.073 1.00 1.00 N ATOM 583 CA LEU A 40 31.248 7.187 27.664 1.00 1.00 C ATOM 584 C LEU A 40 31.342 7.162 29.186 1.00 1.00 C ATOM 585 O LEU A 40 30.438 7.626 29.881 1.00 1.00 O ATOM 586 CB LEU A 40 30.664 5.863 27.164 1.00 1.00 C ATOM 587 CG LEU A 40 31.599 4.714 27.545 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.013 3.952 28.734 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.748 3.764 26.355 1.00 1.00 C ATOM 0 H LEU A 40 32.845 6.704 26.390 1.00 1.00 H new ATOM 0 HA LEU A 40 30.595 8.007 27.365 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.677 5.702 27.598 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.534 5.896 26.082 1.00 1.00 H new ATOM 0 HG LEU A 40 32.576 5.115 27.816 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.679 3.133 29.005 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.905 4.628 29.582 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.036 3.551 28.463 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.414 2.945 26.625 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.771 3.363 26.085 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.165 4.306 25.507 1.00 1.00 H new ATOM 601 N LEU A 41 32.443 6.619 29.697 1.00 1.00 N ATOM 602 CA LEU A 41 32.645 6.540 31.139 1.00 1.00 C ATOM 603 C LEU A 41 32.470 7.914 31.778 1.00 1.00 C ATOM 604 O LEU A 41 31.948 8.032 32.887 1.00 1.00 O ATOM 605 CB LEU A 41 34.048 6.009 31.441 1.00 1.00 C ATOM 606 CG LEU A 41 33.941 4.652 32.140 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.338 4.049 32.299 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.308 4.839 33.520 1.00 1.00 C ATOM 0 H LEU A 41 33.203 6.230 29.139 1.00 1.00 H new ATOM 0 HA LEU A 41 31.902 5.860 31.556 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.618 5.910 30.517 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.587 6.714 32.074 1.00 1.00 H new ATOM 0 HG LEU A 41 33.322 3.983 31.542 1.00 1.00 H new ATOM 0 HD11 LEU A 41 35.263 3.082 32.797 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.791 3.917 31.317 1.00 1.00 H new ATOM 0 HD13 LEU A 41 35.957 4.718 32.897 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.231 3.873 34.019 1.00 1.00 H new ATOM 0 HD22 LEU A 41 33.928 5.508 34.117 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.313 5.270 33.409 1.00 1.00 H new ATOM 620 N GLY A 42 32.910 8.950 31.071 1.00 1.00 N ATOM 621 CA GLY A 42 32.796 10.312 31.578 1.00 1.00 C ATOM 622 C GLY A 42 31.640 11.048 30.909 1.00 1.00 C ATOM 623 O GLY A 42 31.448 12.244 31.120 1.00 1.00 O ATOM 0 H GLY A 42 33.346 8.873 30.152 1.00 1.00 H new ATOM 0 HA2 GLY A 42 32.643 10.291 32.657 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.727 10.850 31.399 1.00 1.00 H new ATOM 627 N THR A 43 30.874 10.321 30.100 1.00 1.00 N ATOM 628 CA THR A 43 29.738 10.915 29.404 1.00 1.00 C ATOM 629 C THR A 43 28.538 9.976 29.437 1.00 1.00 C ATOM 630 O THR A 43 28.271 9.328 30.450 1.00 1.00 O ATOM 631 CB THR A 43 30.115 11.215 27.952 1.00 1.00 C ATOM 632 OG1 THR A 43 31.442 11.719 27.903 1.00 1.00 O ATOM 633 CG2 THR A 43 29.151 12.253 27.375 1.00 1.00 C ATOM 0 H THR A 43 31.018 9.329 29.912 1.00 1.00 H new ATOM 0 HA THR A 43 29.471 11.843 29.909 1.00 1.00 H new ATOM 0 HB THR A 43 30.052 10.299 27.364 1.00 1.00 H new ATOM 0 HG1 THR A 43 32.077 10.975 27.964 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.421 12.465 26.341 1.00 1.00 H new ATOM 0 HG22 THR A 43 28.133 11.864 27.412 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.210 13.170 27.961 1.00 1.00 H new ATOM 641 N THR A 44 27.817 9.904 28.322 1.00 1.00 N ATOM 642 CA THR A 44 26.646 9.039 28.236 1.00 1.00 C ATOM 643 C THR A 44 25.585 9.468 29.243 1.00 1.00 C ATOM 644 O THR A 44 24.512 8.870 29.322 1.00 1.00 O ATOM 645 CB THR A 44 27.046 7.589 28.510 1.00 1.00 C ATOM 646 OG1 THR A 44 28.461 7.494 28.580 1.00 1.00 O ATOM 647 CG2 THR A 44 26.528 6.692 27.384 1.00 1.00 C ATOM 0 H THR A 44 28.021 10.430 27.472 1.00 1.00 H new ATOM 0 HA THR A 44 26.234 9.122 27.230 1.00 1.00 H new ATOM 0 HB THR A 44 26.613 7.266 29.457 1.00 1.00 H new ATOM 0 HG1 THR A 44 28.754 7.643 29.503 1.00 1.00 H new ATOM 0 HG21 THR A 44 26.814 5.659 27.581 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.442 6.764 27.332 1.00 1.00 H new ATOM 0 HG23 THR A 44 26.959 7.013 26.436 1.00 1.00 H new ATOM 655 N GLY A 45 25.892 10.506 30.014 1.00 1.00 N ATOM 656 CA GLY A 45 24.956 11.002 31.013 1.00 1.00 C ATOM 657 C GLY A 45 25.688 11.448 32.275 1.00 1.00 C ATOM 658 O GLY A 45 25.083 12.010 33.186 1.00 1.00 O ATOM 0 H GLY A 45 26.774 11.016 29.966 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.390 11.838 30.602 1.00 1.00 H new ATOM 0 HA3 GLY A 45 24.237 10.221 31.262 1.00 1.00 H new ATOM 662 N ASN A 46 26.992 11.192 32.319 1.00 1.00 N ATOM 663 CA ASN A 46 27.800 11.571 33.474 1.00 1.00 C ATOM 664 C ASN A 46 28.707 12.748 33.131 1.00 1.00 C ATOM 665 O ASN A 46 29.900 12.573 32.886 1.00 1.00 O ATOM 666 CB ASN A 46 28.653 10.383 33.924 1.00 1.00 C ATOM 667 CG ASN A 46 27.760 9.181 34.213 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.669 8.735 35.357 1.00 1.00 O ATOM 669 ND2 ASN A 46 27.090 8.629 33.239 1.00 1.00 N ATOM 0 H ASN A 46 27.509 10.727 31.573 1.00 1.00 H new ATOM 0 HA ASN A 46 27.130 11.867 34.282 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.377 10.131 33.150 1.00 1.00 H new ATOM 0 HB3 ASN A 46 29.220 10.649 34.816 1.00 1.00 H new ATOM 0 HD21 ASN A 46 26.489 7.826 33.424 1.00 1.00 H new ATOM 0 HD22 ASN A 46 27.167 9.001 32.292 1.00 1.00 H new ATOM 683 N LEU A 48 26.793 16.107 32.090 1.00 1.00 N ATOM 684 CA LEU A 48 25.830 17.181 31.856 1.00 1.00 C ATOM 685 C LEU A 48 24.581 16.981 32.708 1.00 1.00 C ATOM 686 O LEU A 48 23.814 17.918 32.929 1.00 1.00 O ATOM 687 CB LEU A 48 25.439 17.218 30.377 1.00 1.00 C ATOM 688 CG LEU A 48 25.934 18.522 29.749 1.00 1.00 C ATOM 689 CD1 LEU A 48 25.692 18.486 28.239 1.00 1.00 C ATOM 690 CD2 LEU A 48 25.174 19.702 30.358 1.00 1.00 C ATOM 0 HA LEU A 48 26.296 18.126 32.134 1.00 1.00 H new ATOM 0 HB2 LEU A 48 25.870 16.364 29.855 1.00 1.00 H new ATOM 0 HB3 LEU A 48 24.357 17.141 30.274 1.00 1.00 H new ATOM 0 HG LEU A 48 27.000 18.636 29.944 1.00 1.00 H new ATOM 0 HD11 LEU A 48 26.045 19.415 27.792 1.00 1.00 H new ATOM 0 HD12 LEU A 48 26.233 17.646 27.804 1.00 1.00 H new ATOM 0 HD13 LEU A 48 24.626 18.371 28.044 1.00 1.00 H new ATOM 0 HD21 LEU A 48 25.526 20.632 29.911 1.00 1.00 H new ATOM 0 HD22 LEU A 48 24.108 19.587 30.164 1.00 1.00 H new ATOM 0 HD23 LEU A 48 25.346 19.729 31.434 1.00 1.00 H new ATOM 702 N VAL A 49 24.381 15.757 33.183 1.00 1.00 N ATOM 703 CA VAL A 49 23.218 15.451 34.009 1.00 1.00 C ATOM 704 C VAL A 49 23.348 16.104 35.381 1.00 1.00 C ATOM 705 O VAL A 49 22.350 16.379 36.046 1.00 1.00 O ATOM 706 CB VAL A 49 23.076 13.937 34.174 1.00 1.00 C ATOM 707 CG1 VAL A 49 21.902 13.633 35.107 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.818 13.298 32.807 1.00 1.00 C ATOM 0 H VAL A 49 25.003 14.966 33.013 1.00 1.00 H new ATOM 0 HA VAL A 49 22.331 15.846 33.513 1.00 1.00 H new ATOM 0 HB VAL A 49 23.993 13.530 34.600 1.00 1.00 H new ATOM 0 HG11 VAL A 49 21.801 12.554 35.225 1.00 1.00 H new ATOM 0 HG12 VAL A 49 22.083 14.089 36.080 1.00 1.00 H new ATOM 0 HG13 VAL A 49 20.984 14.039 34.681 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.717 12.219 32.923 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.900 13.705 32.382 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.653 13.514 32.141 1.00 1.00 H new ATOM 718 N LEU A 50 24.586 16.353 35.798 1.00 1.00 N ATOM 719 CA LEU A 50 24.833 16.978 37.092 1.00 1.00 C ATOM 720 C LEU A 50 24.982 18.487 36.935 1.00 1.00 C ATOM 721 O LEU A 50 25.199 19.205 37.911 1.00 1.00 O ATOM 722 CB LEU A 50 26.097 16.398 37.733 1.00 1.00 C ATOM 723 CG LEU A 50 27.115 16.035 36.649 1.00 1.00 C ATOM 724 CD1 LEU A 50 27.424 17.269 35.797 1.00 1.00 C ATOM 725 CD2 LEU A 50 28.404 15.542 37.310 1.00 1.00 C ATOM 0 H LEU A 50 25.427 16.134 35.264 1.00 1.00 H new ATOM 0 HA LEU A 50 23.980 16.772 37.739 1.00 1.00 H new ATOM 0 HB2 LEU A 50 26.530 17.123 38.422 1.00 1.00 H new ATOM 0 HB3 LEU A 50 25.845 15.513 38.318 1.00 1.00 H new ATOM 0 HG LEU A 50 26.703 15.251 36.014 1.00 1.00 H new ATOM 0 HD11 LEU A 50 28.149 17.007 35.026 1.00 1.00 H new ATOM 0 HD12 LEU A 50 26.507 17.625 35.327 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.836 18.055 36.430 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.131 15.283 36.541 1.00 1.00 H new ATOM 0 HD22 LEU A 50 28.812 16.329 37.944 1.00 1.00 H new ATOM 0 HD23 LEU A 50 28.188 14.663 37.917 1.00 1.00 H new ATOM 737 N TRP A 51 24.861 18.962 35.699 1.00 1.00 N ATOM 738 CA TRP A 51 24.980 20.386 35.422 1.00 1.00 C ATOM 739 C TRP A 51 23.623 21.065 35.570 1.00 1.00 C ATOM 740 O TRP A 51 23.536 22.220 35.987 1.00 1.00 O ATOM 741 CB TRP A 51 25.513 20.597 34.002 1.00 1.00 C ATOM 742 CG TRP A 51 24.991 21.885 33.449 1.00 1.00 C ATOM 743 CD1 TRP A 51 23.771 22.052 32.887 1.00 1.00 C ATOM 744 CD2 TRP A 51 25.649 23.184 33.393 1.00 1.00 C ATOM 745 NE1 TRP A 51 23.639 23.371 32.490 1.00 1.00 N ATOM 746 CE2 TRP A 51 24.770 24.109 32.780 1.00 1.00 C ATOM 747 CE3 TRP A 51 26.910 23.646 33.810 1.00 1.00 C ATOM 748 CZ2 TRP A 51 25.129 25.442 32.588 1.00 1.00 C ATOM 749 CZ3 TRP A 51 27.275 24.989 33.620 1.00 1.00 C ATOM 750 CH2 TRP A 51 26.387 25.885 33.009 1.00 1.00 C ATOM 0 H TRP A 51 24.682 18.383 34.878 1.00 1.00 H new ATOM 0 HA TRP A 51 25.676 20.827 36.136 1.00 1.00 H new ATOM 0 HB2 TRP A 51 26.603 20.610 34.011 1.00 1.00 H new ATOM 0 HB3 TRP A 51 25.210 19.767 33.363 1.00 1.00 H new ATOM 0 HD1 TRP A 51 23.023 21.282 32.768 1.00 1.00 H new ATOM 0 HE1 TRP A 51 22.808 23.752 32.038 1.00 1.00 H new ATOM 0 HE3 TRP A 51 27.603 22.963 34.280 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 24.440 26.128 32.117 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 28.245 25.333 33.947 1.00 1.00 H new ATOM 0 HH2 TRP A 51 26.674 26.916 32.864 1.00 1.00 H new ATOM 761 N THR A 52 22.566 20.335 35.227 1.00 1.00 N ATOM 762 CA THR A 52 21.213 20.870 35.326 1.00 1.00 C ATOM 763 C THR A 52 20.811 21.033 36.789 1.00 1.00 C ATOM 764 O THR A 52 19.813 21.682 37.099 1.00 1.00 O ATOM 765 CB THR A 52 20.229 19.932 34.624 1.00 1.00 C ATOM 766 OG1 THR A 52 19.088 20.670 34.210 1.00 1.00 O ATOM 767 CG2 THR A 52 19.801 18.823 35.585 1.00 1.00 C ATOM 0 H THR A 52 22.620 19.377 34.880 1.00 1.00 H new ATOM 0 HA THR A 52 21.189 21.847 34.843 1.00 1.00 H new ATOM 0 HB THR A 52 20.710 19.487 33.753 1.00 1.00 H new ATOM 0 HG1 THR A 52 18.457 20.071 33.759 1.00 1.00 H new ATOM 0 HG21 THR A 52 19.100 18.156 35.082 1.00 1.00 H new ATOM 0 HG22 THR A 52 20.677 18.257 35.901 1.00 1.00 H new ATOM 0 HG23 THR A 52 19.320 19.264 36.458 1.00 1.00 H new ATOM 775 N VAL A 53 21.595 20.437 37.681 1.00 1.00 N ATOM 776 CA VAL A 53 21.313 20.520 39.109 1.00 1.00 C ATOM 777 C VAL A 53 21.825 21.839 39.681 1.00 1.00 C ATOM 778 O VAL A 53 21.142 22.489 40.473 1.00 1.00 O ATOM 779 CB VAL A 53 21.976 19.352 39.841 1.00 1.00 C ATOM 780 CG1 VAL A 53 21.929 19.599 41.348 1.00 1.00 C ATOM 781 CG2 VAL A 53 21.228 18.057 39.514 1.00 1.00 C ATOM 0 H VAL A 53 22.425 19.895 37.443 1.00 1.00 H new ATOM 0 HA VAL A 53 20.233 20.471 39.250 1.00 1.00 H new ATOM 0 HB VAL A 53 23.014 19.266 39.520 1.00 1.00 H new ATOM 0 HG11 VAL A 53 22.402 18.766 41.868 1.00 1.00 H new ATOM 0 HG12 VAL A 53 22.460 20.522 41.582 1.00 1.00 H new ATOM 0 HG13 VAL A 53 20.891 19.686 41.670 1.00 1.00 H new ATOM 0 HG21 VAL A 53 21.699 17.223 40.035 1.00 1.00 H new ATOM 0 HG22 VAL A 53 20.190 18.145 39.835 1.00 1.00 H new ATOM 0 HG23 VAL A 53 21.262 17.879 38.439 1.00 1.00 H new ATOM 791 N PHE A 54 23.030 22.227 39.277 1.00 1.00 N ATOM 792 CA PHE A 54 23.623 23.470 39.756 1.00 1.00 C ATOM 793 C PHE A 54 23.023 24.666 39.025 1.00 1.00 C ATOM 794 O PHE A 54 23.200 25.812 39.439 1.00 1.00 O ATOM 795 CB PHE A 54 25.137 23.444 39.540 1.00 1.00 C ATOM 796 CG PHE A 54 25.574 24.739 38.896 1.00 1.00 C ATOM 797 CD1 PHE A 54 25.814 25.868 39.688 1.00 1.00 C ATOM 798 CD2 PHE A 54 25.738 24.809 37.507 1.00 1.00 C ATOM 799 CE1 PHE A 54 26.219 27.068 39.090 1.00 1.00 C ATOM 800 CE2 PHE A 54 26.142 26.009 36.911 1.00 1.00 C ATOM 801 CZ PHE A 54 26.383 27.138 37.702 1.00 1.00 C ATOM 0 H PHE A 54 23.612 21.703 38.623 1.00 1.00 H new ATOM 0 HA PHE A 54 23.410 23.565 40.821 1.00 1.00 H new ATOM 0 HB2 PHE A 54 25.649 23.308 40.493 1.00 1.00 H new ATOM 0 HB3 PHE A 54 25.411 22.600 38.907 1.00 1.00 H new ATOM 0 HD1 PHE A 54 25.687 25.814 40.759 1.00 1.00 H new ATOM 0 HD2 PHE A 54 25.553 23.938 36.896 1.00 1.00 H new ATOM 0 HE1 PHE A 54 26.405 27.940 39.700 1.00 1.00 H new ATOM 0 HE2 PHE A 54 26.268 26.064 35.840 1.00 1.00 H new ATOM 0 HZ PHE A 54 26.696 28.063 37.241 1.00 1.00 H new ATOM 811 N ARG A 55 22.313 24.392 37.935 1.00 1.00 N ATOM 812 CA ARG A 55 21.692 25.453 37.151 1.00 1.00 C ATOM 813 C ARG A 55 20.283 25.735 37.666 1.00 1.00 C ATOM 814 O ARG A 55 19.987 26.841 38.119 1.00 1.00 O ATOM 815 CB ARG A 55 21.640 25.043 35.674 1.00 1.00 C ATOM 816 CG ARG A 55 20.775 26.025 34.872 1.00 1.00 C ATOM 817 CD ARG A 55 21.211 27.462 35.161 1.00 1.00 C ATOM 818 NE ARG A 55 22.667 27.552 35.195 1.00 1.00 N ATOM 819 CZ ARG A 55 23.373 27.698 34.079 1.00 1.00 C ATOM 820 NH1 ARG A 55 22.765 27.766 32.927 1.00 1.00 N ATOM 821 NH2 ARG A 55 24.675 27.773 34.136 1.00 1.00 N ATOM 0 H ARG A 55 22.154 23.450 37.577 1.00 1.00 H new ATOM 0 HA ARG A 55 22.287 26.361 37.250 1.00 1.00 H new ATOM 0 HB2 ARG A 55 22.649 25.018 35.262 1.00 1.00 H new ATOM 0 HB3 ARG A 55 21.234 24.035 35.585 1.00 1.00 H new ATOM 0 HG2 ARG A 55 20.866 25.816 33.806 1.00 1.00 H new ATOM 0 HG3 ARG A 55 19.725 25.895 35.134 1.00 1.00 H new ATOM 0 HD2 ARG A 55 20.816 28.130 34.395 1.00 1.00 H new ATOM 0 HD3 ARG A 55 20.797 27.790 36.115 1.00 1.00 H new ATOM 0 HE ARG A 55 23.151 27.502 36.091 1.00 1.00 H new ATOM 0 HH11 ARG A 55 21.748 27.707 32.883 1.00 1.00 H new ATOM 0 HH12 ARG A 55 23.307 27.878 32.070 1.00 1.00 H new ATOM 0 HH21 ARG A 55 25.150 27.719 35.037 1.00 1.00 H new ATOM 0 HH22 ARG A 55 25.217 27.885 33.279 1.00 1.00 H new ATOM 835 N LYS A 56 19.418 24.729 37.591 1.00 1.00 N ATOM 836 CA LYS A 56 18.042 24.882 38.051 1.00 1.00 C ATOM 837 C LYS A 56 18.007 25.536 39.429 1.00 1.00 C ATOM 838 O LYS A 56 17.035 26.202 39.786 1.00 1.00 O ATOM 839 CB LYS A 56 17.357 23.516 38.113 1.00 1.00 C ATOM 840 CG LYS A 56 17.709 22.826 39.433 1.00 1.00 C ATOM 841 CD LYS A 56 17.467 21.320 39.304 1.00 1.00 C ATOM 842 CE LYS A 56 15.989 21.064 39.011 1.00 1.00 C ATOM 843 NZ LYS A 56 15.671 19.631 39.276 1.00 1.00 N ATOM 0 H LYS A 56 19.642 23.806 37.219 1.00 1.00 H new ATOM 0 HA LYS A 56 17.512 25.521 37.345 1.00 1.00 H new ATOM 0 HB2 LYS A 56 16.277 23.635 38.030 1.00 1.00 H new ATOM 0 HB3 LYS A 56 17.675 22.900 37.272 1.00 1.00 H new ATOM 0 HG2 LYS A 56 18.751 23.017 39.688 1.00 1.00 H new ATOM 0 HG3 LYS A 56 17.103 23.234 40.242 1.00 1.00 H new ATOM 0 HD2 LYS A 56 18.084 20.909 38.505 1.00 1.00 H new ATOM 0 HD3 LYS A 56 17.759 20.814 40.224 1.00 1.00 H new ATOM 0 HE2 LYS A 56 15.367 21.707 39.634 1.00 1.00 H new ATOM 0 HE3 LYS A 56 15.765 21.312 37.973 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 14.665 19.456 39.077 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 16.255 19.027 38.664 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 15.870 19.410 40.272 1.00 1.00 H new ATOM 857 N LYS A 57 19.073 25.343 40.199 1.00 1.00 N ATOM 858 CA LYS A 57 19.152 25.920 41.536 1.00 1.00 C ATOM 859 C LYS A 57 19.830 27.285 41.489 1.00 1.00 C ATOM 860 O LYS A 57 20.595 27.641 42.385 1.00 1.00 O ATOM 861 CB LYS A 57 19.933 24.988 42.466 1.00 1.00 C ATOM 862 CG LYS A 57 19.048 23.807 42.869 1.00 1.00 C ATOM 863 CD LYS A 57 19.887 22.774 43.624 1.00 1.00 C ATOM 864 CE LYS A 57 18.962 21.804 44.361 1.00 1.00 C ATOM 865 NZ LYS A 57 19.751 20.639 44.850 1.00 1.00 N ATOM 0 H LYS A 57 19.888 24.796 39.923 1.00 1.00 H new ATOM 0 HA LYS A 57 18.139 26.043 41.919 1.00 1.00 H new ATOM 0 HB2 LYS A 57 20.832 24.628 41.966 1.00 1.00 H new ATOM 0 HB3 LYS A 57 20.258 25.532 43.353 1.00 1.00 H new ATOM 0 HG2 LYS A 57 18.226 24.152 43.496 1.00 1.00 H new ATOM 0 HG3 LYS A 57 18.604 23.353 41.983 1.00 1.00 H new ATOM 0 HD2 LYS A 57 20.523 22.228 42.928 1.00 1.00 H new ATOM 0 HD3 LYS A 57 20.546 23.274 44.333 1.00 1.00 H new ATOM 0 HE2 LYS A 57 18.482 22.309 45.199 1.00 1.00 H new ATOM 0 HE3 LYS A 57 18.168 21.465 43.695 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 19.122 19.980 45.351 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 20.189 20.153 44.042 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 20.493 20.970 45.499 1.00 1.00 H new ATOM 879 N GLY A 58 19.542 28.044 40.438 1.00 1.00 N ATOM 880 CA GLY A 58 20.127 29.371 40.278 1.00 1.00 C ATOM 881 C GLY A 58 21.650 29.303 40.310 1.00 1.00 C ATOM 882 O GLY A 58 22.303 29.329 39.267 1.00 1.00 O ATOM 0 H GLY A 58 18.910 27.766 39.687 1.00 1.00 H new ATOM 0 HA2 GLY A 58 19.798 29.806 39.334 1.00 1.00 H new ATOM 0 HA3 GLY A 58 19.772 30.027 41.072 1.00 1.00 H new