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 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 163:sc= -2.3! USER MOD Single : A 44 THR OG1 : rot 143:sc= 0.245 USER MOD Single : A 46 ASN :FLIP amide:sc= -6.62! C(o=-7.8!,f=-6.6!) 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 40.900 -2.990 14.850 1.00 1.00 N ATOM 399 CA ALA A 29 39.845 -3.083 15.852 1.00 1.00 C ATOM 400 C ALA A 29 40.444 -3.157 17.253 1.00 1.00 C ATOM 401 O ALA A 29 39.718 -3.210 18.247 1.00 1.00 O ATOM 402 CB ALA A 29 38.989 -4.324 15.595 1.00 1.00 C ATOM 0 HA ALA A 29 39.222 -2.192 15.781 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.203 -4.386 16.348 1.00 1.00 H new ATOM 0 HB2 ALA A 29 38.538 -4.256 14.605 1.00 1.00 H new ATOM 0 HB3 ALA A 29 39.615 -5.215 15.649 1.00 1.00 H new ATOM 408 N LEU A 30 41.771 -3.160 17.326 1.00 1.00 N ATOM 409 CA LEU A 30 42.458 -3.226 18.611 1.00 1.00 C ATOM 410 C LEU A 30 42.996 -1.853 19.002 1.00 1.00 C ATOM 411 O LEU A 30 44.201 -1.618 18.955 1.00 1.00 O ATOM 412 CB LEU A 30 43.614 -4.226 18.534 1.00 1.00 C ATOM 413 CG LEU A 30 43.142 -5.500 17.831 1.00 1.00 C ATOM 414 CD1 LEU A 30 44.283 -6.519 17.800 1.00 1.00 C ATOM 415 CD2 LEU A 30 41.953 -6.091 18.592 1.00 1.00 C ATOM 0 H LEU A 30 42.389 -3.118 16.516 1.00 1.00 H new ATOM 0 HA LEU A 30 41.744 -3.553 19.367 1.00 1.00 H new ATOM 0 HB2 LEU A 30 44.452 -3.788 17.992 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.972 -4.462 19.536 1.00 1.00 H new ATOM 0 HG LEU A 30 42.840 -5.261 16.811 1.00 1.00 H new ATOM 0 HD11 LEU A 30 43.947 -7.427 17.299 1.00 1.00 H new ATOM 0 HD12 LEU A 30 45.131 -6.099 17.259 1.00 1.00 H new ATOM 0 HD13 LEU A 30 44.585 -6.758 18.820 1.00 1.00 H new ATOM 0 HD21 LEU A 30 41.616 -6.999 18.092 1.00 1.00 H new ATOM 0 HD22 LEU A 30 42.256 -6.329 19.612 1.00 1.00 H new ATOM 0 HD23 LEU A 30 41.139 -5.366 18.615 1.00 1.00 H new ATOM 427 N ILE A 31 42.089 -0.957 19.387 1.00 1.00 N ATOM 428 CA ILE A 31 42.452 0.404 19.797 1.00 1.00 C ATOM 429 C ILE A 31 41.195 1.267 19.929 1.00 1.00 C ATOM 430 O ILE A 31 41.079 2.058 20.865 1.00 1.00 O ATOM 431 CB ILE A 31 43.451 1.047 18.800 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.829 1.194 19.476 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.971 2.435 18.327 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.785 2.275 20.563 1.00 1.00 C ATOM 0 H ILE A 31 41.088 -1.149 19.425 1.00 1.00 H new ATOM 0 HA ILE A 31 42.945 0.345 20.767 1.00 1.00 H new ATOM 0 HB ILE A 31 43.520 0.395 17.929 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.128 0.242 19.914 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.580 1.452 18.730 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.697 2.853 17.630 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.006 2.336 17.830 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.870 3.098 19.187 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.767 2.363 21.028 1.00 1.00 H new ATOM 0 HD12 ILE A 31 44.508 3.230 20.116 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.049 2.001 21.319 1.00 1.00 H new ATOM 446 N PRO A 32 40.257 1.141 19.017 1.00 1.00 N ATOM 447 CA PRO A 32 38.997 1.941 19.049 1.00 1.00 C ATOM 448 C PRO A 32 38.120 1.581 20.246 1.00 1.00 C ATOM 449 O PRO A 32 37.282 2.374 20.674 1.00 1.00 O ATOM 450 CB PRO A 32 38.290 1.592 17.729 1.00 1.00 C ATOM 451 CG PRO A 32 39.307 0.888 16.890 1.00 1.00 C ATOM 452 CD PRO A 32 40.284 0.234 17.861 1.00 1.00 C ATOM 0 HA PRO A 32 39.200 3.007 19.152 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.423 0.956 17.907 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.928 2.491 17.231 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.835 0.141 16.252 1.00 1.00 H new ATOM 0 HG3 PRO A 32 39.822 1.589 16.233 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.970 -0.774 18.132 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.284 0.153 17.435 1.00 1.00 H new ATOM 460 N ALA A 33 38.319 0.381 20.779 1.00 1.00 N ATOM 461 CA ALA A 33 37.541 -0.072 21.927 1.00 1.00 C ATOM 462 C ALA A 33 38.014 0.620 23.201 1.00 1.00 C ATOM 463 O ALA A 33 37.303 0.647 24.205 1.00 1.00 O ATOM 464 CB ALA A 33 37.677 -1.587 22.086 1.00 1.00 C ATOM 0 H ALA A 33 39.006 -0.291 20.438 1.00 1.00 H new ATOM 0 HA ALA A 33 36.495 0.182 21.756 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.093 -1.917 22.945 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.310 -2.082 21.187 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.725 -1.844 22.239 1.00 1.00 H new ATOM 470 N ILE A 34 39.220 1.177 23.152 1.00 1.00 N ATOM 471 CA ILE A 34 39.779 1.868 24.308 1.00 1.00 C ATOM 472 C ILE A 34 39.460 3.358 24.246 1.00 1.00 C ATOM 473 O ILE A 34 39.468 4.047 25.267 1.00 1.00 O ATOM 474 CB ILE A 34 41.295 1.670 24.351 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.609 0.233 24.775 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.910 2.643 25.358 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.056 -0.102 24.416 1.00 1.00 C ATOM 0 H ILE A 34 39.825 1.164 22.331 1.00 1.00 H new ATOM 0 HA ILE A 34 39.332 1.449 25.210 1.00 1.00 H new ATOM 0 HB ILE A 34 41.713 1.859 23.362 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.454 0.117 25.848 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.930 -0.460 24.278 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.990 2.501 25.388 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.687 3.667 25.058 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.492 2.456 26.347 1.00 1.00 H new ATOM 0 HD11 ILE A 34 43.278 -1.125 24.718 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.196 -0.003 23.340 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.727 0.583 24.934 1.00 1.00 H new ATOM 489 N TYR A 35 39.182 3.850 23.043 1.00 1.00 N ATOM 490 CA TYR A 35 38.862 5.261 22.860 1.00 1.00 C ATOM 491 C TYR A 35 37.516 5.591 23.498 1.00 1.00 C ATOM 492 O TYR A 35 37.341 6.660 24.083 1.00 1.00 O ATOM 493 CB TYR A 35 38.817 5.597 21.369 1.00 1.00 C ATOM 494 CG TYR A 35 39.754 6.747 21.084 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.412 8.045 21.483 1.00 1.00 C ATOM 496 CD2 TYR A 35 40.965 6.514 20.421 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.281 9.110 21.218 1.00 1.00 C ATOM 498 CE2 TYR A 35 41.835 7.580 20.158 1.00 1.00 C ATOM 499 CZ TYR A 35 41.493 8.878 20.556 1.00 1.00 C ATOM 500 OH TYR A 35 42.348 9.928 20.296 1.00 1.00 O ATOM 0 H TYR A 35 39.172 3.297 22.186 1.00 1.00 H new ATOM 0 HA TYR A 35 39.637 5.856 23.343 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.104 4.726 20.780 1.00 1.00 H new ATOM 0 HB3 TYR A 35 37.801 5.860 21.075 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.478 8.224 21.995 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.228 5.513 20.113 1.00 1.00 H new ATOM 0 HE1 TYR A 35 40.017 10.111 21.524 1.00 1.00 H new ATOM 0 HE2 TYR A 35 42.770 7.400 19.648 1.00 1.00 H new ATOM 0 HH TYR A 35 43.144 9.594 19.832 1.00 1.00 H new ATOM 510 N MET A 36 36.568 4.667 23.381 1.00 1.00 N ATOM 511 CA MET A 36 35.241 4.872 23.950 1.00 1.00 C ATOM 512 C MET A 36 35.227 4.492 25.426 1.00 1.00 C ATOM 513 O MET A 36 34.636 5.189 26.251 1.00 1.00 O ATOM 514 CB MET A 36 34.214 4.027 23.194 1.00 1.00 C ATOM 515 CG MET A 36 34.583 3.979 21.710 1.00 1.00 C ATOM 516 SD MET A 36 33.076 3.867 20.715 1.00 1.00 S ATOM 517 CE MET A 36 33.092 5.563 20.086 1.00 1.00 C ATOM 0 H MET A 36 36.692 3.776 22.901 1.00 1.00 H new ATOM 0 HA MET A 36 34.984 5.927 23.856 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.185 3.018 23.605 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.217 4.450 23.318 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.147 4.871 21.436 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.226 3.122 21.512 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.231 5.718 19.435 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.045 6.261 20.922 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.009 5.733 19.522 1.00 1.00 H new ATOM 527 N LEU A 37 35.881 3.382 25.753 1.00 1.00 N ATOM 528 CA LEU A 37 35.937 2.920 27.135 1.00 1.00 C ATOM 529 C LEU A 37 36.243 4.083 28.074 1.00 1.00 C ATOM 530 O LEU A 37 35.866 4.063 29.246 1.00 1.00 O ATOM 531 CB LEU A 37 37.017 1.840 27.279 1.00 1.00 C ATOM 532 CG LEU A 37 36.979 1.239 28.691 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.649 0.511 28.921 1.00 1.00 C ATOM 534 CD2 LEU A 37 38.131 0.243 28.845 1.00 1.00 C ATOM 0 H LEU A 37 36.376 2.790 25.086 1.00 1.00 H new ATOM 0 HA LEU A 37 34.967 2.500 27.402 1.00 1.00 H new ATOM 0 HB2 LEU A 37 36.860 1.056 26.538 1.00 1.00 H new ATOM 0 HB3 LEU A 37 38.000 2.270 27.085 1.00 1.00 H new ATOM 0 HG LEU A 37 37.077 2.041 29.422 1.00 1.00 H new ATOM 0 HD11 LEU A 37 35.634 0.089 29.926 1.00 1.00 H new ATOM 0 HD12 LEU A 37 34.825 1.216 28.811 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.541 -0.290 28.190 1.00 1.00 H new ATOM 0 HD21 LEU A 37 38.109 -0.187 29.846 1.00 1.00 H new ATOM 0 HD22 LEU A 37 38.026 -0.552 28.106 1.00 1.00 H new ATOM 0 HD23 LEU A 37 39.080 0.757 28.692 1.00 1.00 H new ATOM 546 N VAL A 38 36.926 5.095 27.551 1.00 1.00 N ATOM 547 CA VAL A 38 37.277 6.263 28.351 1.00 1.00 C ATOM 548 C VAL A 38 36.215 7.349 28.209 1.00 1.00 C ATOM 549 O VAL A 38 36.018 8.160 29.113 1.00 1.00 O ATOM 550 CB VAL A 38 38.633 6.812 27.907 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.050 7.956 28.834 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.681 5.697 27.974 1.00 1.00 C ATOM 0 H VAL A 38 37.246 5.131 26.583 1.00 1.00 H new ATOM 0 HA VAL A 38 37.333 5.960 29.397 1.00 1.00 H new ATOM 0 HB VAL A 38 38.557 7.181 26.884 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.017 8.347 28.517 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.305 8.750 28.789 1.00 1.00 H new ATOM 0 HG13 VAL A 38 39.126 7.586 29.857 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.648 6.087 27.658 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.755 5.329 28.997 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.386 4.880 27.315 1.00 1.00 H new ATOM 562 N PHE A 39 35.534 7.358 27.067 1.00 1.00 N ATOM 563 CA PHE A 39 34.495 8.349 26.817 1.00 1.00 C ATOM 564 C PHE A 39 33.241 8.024 27.623 1.00 1.00 C ATOM 565 O PHE A 39 32.912 8.718 28.585 1.00 1.00 O ATOM 566 CB PHE A 39 34.152 8.382 25.327 1.00 1.00 C ATOM 567 CG PHE A 39 33.449 9.678 25.001 1.00 1.00 C ATOM 568 CD1 PHE A 39 34.197 10.830 24.727 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.051 9.728 24.972 1.00 1.00 C ATOM 570 CE1 PHE A 39 33.544 12.032 24.424 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.398 10.929 24.670 1.00 1.00 C ATOM 572 CZ PHE A 39 32.146 12.081 24.396 1.00 1.00 C ATOM 0 H PHE A 39 35.682 6.695 26.306 1.00 1.00 H new ATOM 0 HA PHE A 39 34.869 9.326 27.125 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.060 8.289 24.732 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.515 7.536 25.071 1.00 1.00 H new ATOM 0 HD1 PHE A 39 35.276 10.792 24.749 1.00 1.00 H new ATOM 0 HD2 PHE A 39 31.475 8.839 25.183 1.00 1.00 H new ATOM 0 HE1 PHE A 39 34.120 12.921 24.212 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.319 10.967 24.648 1.00 1.00 H new ATOM 0 HZ PHE A 39 31.643 13.008 24.163 1.00 1.00 H new ATOM 582 N LEU A 40 32.545 6.965 27.224 1.00 1.00 N ATOM 583 CA LEU A 40 31.327 6.558 27.917 1.00 1.00 C ATOM 584 C LEU A 40 31.588 6.405 29.412 1.00 1.00 C ATOM 585 O LEU A 40 30.657 6.239 30.200 1.00 1.00 O ATOM 586 CB LEU A 40 30.817 5.233 27.346 1.00 1.00 C ATOM 587 CG LEU A 40 31.891 4.156 27.513 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.515 3.233 28.674 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.993 3.336 26.225 1.00 1.00 C ATOM 0 H LEU A 40 32.800 6.377 26.431 1.00 1.00 H new ATOM 0 HA LEU A 40 30.572 7.330 27.769 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.903 4.932 27.858 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.567 5.352 26.292 1.00 1.00 H new ATOM 0 HG LEU A 40 32.850 4.630 27.722 1.00 1.00 H new ATOM 0 HD11 LEU A 40 32.281 2.466 28.792 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.440 3.815 29.592 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.556 2.759 28.466 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.758 2.568 26.342 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.033 2.863 26.018 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.261 3.992 25.397 1.00 1.00 H new ATOM 601 N LEU A 41 32.860 6.463 29.796 1.00 1.00 N ATOM 602 CA LEU A 41 33.231 6.330 31.199 1.00 1.00 C ATOM 603 C LEU A 41 32.841 7.582 31.978 1.00 1.00 C ATOM 604 O LEU A 41 32.533 7.515 33.168 1.00 1.00 O ATOM 605 CB LEU A 41 34.739 6.099 31.321 1.00 1.00 C ATOM 606 CG LEU A 41 34.998 4.749 31.993 1.00 1.00 C ATOM 607 CD1 LEU A 41 36.502 4.470 32.016 1.00 1.00 C ATOM 608 CD2 LEU A 41 34.465 4.783 33.427 1.00 1.00 C ATOM 0 H LEU A 41 33.645 6.600 29.160 1.00 1.00 H new ATOM 0 HA LEU A 41 32.698 5.476 31.617 1.00 1.00 H new ATOM 0 HB2 LEU A 41 35.201 6.120 30.334 1.00 1.00 H new ATOM 0 HB3 LEU A 41 35.194 6.900 31.904 1.00 1.00 H new ATOM 0 HG LEU A 41 34.491 3.962 31.434 1.00 1.00 H new ATOM 0 HD11 LEU A 41 36.686 3.508 32.495 1.00 1.00 H new ATOM 0 HD12 LEU A 41 36.883 4.446 30.995 1.00 1.00 H new ATOM 0 HD13 LEU A 41 37.009 5.257 32.575 1.00 1.00 H new ATOM 0 HD21 LEU A 41 34.649 3.822 33.906 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.972 5.570 33.985 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.393 4.982 33.412 1.00 1.00 H new ATOM 620 N GLY A 42 32.857 8.724 31.297 1.00 1.00 N ATOM 621 CA GLY A 42 32.503 9.987 31.936 1.00 1.00 C ATOM 622 C GLY A 42 31.781 10.908 30.959 1.00 1.00 C ATOM 623 O GLY A 42 31.962 12.124 30.989 1.00 1.00 O ATOM 0 H GLY A 42 33.109 8.801 30.312 1.00 1.00 H new ATOM 0 HA2 GLY A 42 31.866 9.796 32.800 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.404 10.477 32.306 1.00 1.00 H new ATOM 627 N THR A 43 30.963 10.318 30.092 1.00 1.00 N ATOM 628 CA THR A 43 30.217 11.095 29.109 1.00 1.00 C ATOM 629 C THR A 43 28.776 10.603 29.018 1.00 1.00 C ATOM 630 O THR A 43 27.856 11.250 29.517 1.00 1.00 O ATOM 631 CB THR A 43 30.886 10.982 27.737 1.00 1.00 C ATOM 632 OG1 THR A 43 30.960 9.614 27.362 1.00 1.00 O ATOM 633 CG2 THR A 43 32.294 11.572 27.803 1.00 1.00 C ATOM 0 H THR A 43 30.801 9.312 30.050 1.00 1.00 H new ATOM 0 HA THR A 43 30.213 12.138 29.425 1.00 1.00 H new ATOM 0 HB THR A 43 30.300 11.531 27.000 1.00 1.00 H new ATOM 0 HG1 THR A 43 31.128 9.547 26.399 1.00 1.00 H new ATOM 0 HG21 THR A 43 32.769 11.491 26.825 1.00 1.00 H new ATOM 0 HG22 THR A 43 32.236 12.621 28.092 1.00 1.00 H new ATOM 0 HG23 THR A 43 32.883 11.025 28.539 1.00 1.00 H new ATOM 641 N THR A 44 28.589 9.454 28.375 1.00 1.00 N ATOM 642 CA THR A 44 27.255 8.884 28.224 1.00 1.00 C ATOM 643 C THR A 44 26.549 8.806 29.574 1.00 1.00 C ATOM 644 O THR A 44 26.060 9.811 30.089 1.00 1.00 O ATOM 645 CB THR A 44 27.351 7.485 27.615 1.00 1.00 C ATOM 646 OG1 THR A 44 28.178 6.669 28.432 1.00 1.00 O ATOM 647 CG2 THR A 44 27.952 7.577 26.211 1.00 1.00 C ATOM 0 H THR A 44 29.337 8.904 27.954 1.00 1.00 H new ATOM 0 HA THR A 44 26.678 9.529 27.562 1.00 1.00 H new ATOM 0 HB THR A 44 26.355 7.047 27.554 1.00 1.00 H new ATOM 0 HG1 THR A 44 27.820 5.757 28.453 1.00 1.00 H new ATOM 0 HG21 THR A 44 28.020 6.579 25.778 1.00 1.00 H new ATOM 0 HG22 THR A 44 27.317 8.202 25.584 1.00 1.00 H new ATOM 0 HG23 THR A 44 28.948 8.015 26.270 1.00 1.00 H new ATOM 655 N GLY A 45 26.501 7.605 30.141 1.00 1.00 N ATOM 656 CA GLY A 45 25.852 7.407 31.433 1.00 1.00 C ATOM 657 C GLY A 45 26.787 7.787 32.576 1.00 1.00 C ATOM 658 O GLY A 45 26.577 8.793 33.253 1.00 1.00 O ATOM 0 H GLY A 45 26.900 6.760 29.731 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.945 8.009 31.485 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.549 6.365 31.537 1.00 1.00 H new ATOM 662 N ASN A 46 27.818 6.975 32.783 1.00 1.00 N ATOM 663 CA ASN A 46 28.785 7.232 33.845 1.00 1.00 C ATOM 664 C ASN A 46 28.082 7.700 35.116 1.00 1.00 C ATOM 665 O ASN A 46 27.793 8.886 35.276 1.00 1.00 O ATOM 666 CB ASN A 46 29.787 8.295 33.393 1.00 1.00 C ATOM 667 CG ASN A 46 29.064 9.604 33.096 1.00 1.00 C ATOM 668 OD1 ASN A 46 28.496 9.775 31.933 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 29.014 10.494 33.945 1.00 1.00 N flip ATOM 0 H ASN A 46 28.006 6.137 32.233 1.00 1.00 H new ATOM 0 HA ASN A 46 29.312 6.302 34.060 1.00 1.00 H new ATOM 0 HB2 ASN A 46 30.537 8.452 34.169 1.00 1.00 H new ATOM 0 HB3 ASN A 46 30.316 7.953 32.503 1.00 1.00 H new ATOM 0 HD21 ASN A 46 29.458 10.358 34.853 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.528 11.367 33.740 1.00 1.00 H new ATOM 683 N LEU A 48 25.248 7.540 35.831 1.00 1.00 N ATOM 684 CA LEU A 48 23.835 7.704 35.510 1.00 1.00 C ATOM 685 C LEU A 48 23.205 6.357 35.167 1.00 1.00 C ATOM 686 O LEU A 48 21.988 6.250 35.020 1.00 1.00 O ATOM 687 CB LEU A 48 23.677 8.661 34.327 1.00 1.00 C ATOM 688 CG LEU A 48 22.390 9.471 34.491 1.00 1.00 C ATOM 689 CD1 LEU A 48 22.650 10.668 35.408 1.00 1.00 C ATOM 690 CD2 LEU A 48 21.926 9.972 33.121 1.00 1.00 C ATOM 0 HA LEU A 48 23.328 8.118 36.381 1.00 1.00 H new ATOM 0 HB2 LEU A 48 24.535 9.330 34.271 1.00 1.00 H new ATOM 0 HB3 LEU A 48 23.649 8.099 33.393 1.00 1.00 H new ATOM 0 HG LEU A 48 21.618 8.839 34.930 1.00 1.00 H new ATOM 0 HD11 LEU A 48 21.732 11.244 35.524 1.00 1.00 H new ATOM 0 HD12 LEU A 48 22.981 10.313 36.384 1.00 1.00 H new ATOM 0 HD13 LEU A 48 23.422 11.301 34.970 1.00 1.00 H new ATOM 0 HD21 LEU A 48 21.009 10.549 33.236 1.00 1.00 H new ATOM 0 HD22 LEU A 48 22.699 10.603 32.683 1.00 1.00 H new ATOM 0 HD23 LEU A 48 21.739 9.121 32.467 1.00 1.00 H new ATOM 702 N VAL A 49 24.043 5.334 35.040 1.00 1.00 N ATOM 703 CA VAL A 49 23.559 3.998 34.713 1.00 1.00 C ATOM 704 C VAL A 49 23.297 3.198 35.986 1.00 1.00 C ATOM 705 O VAL A 49 22.540 2.227 35.976 1.00 1.00 O ATOM 706 CB VAL A 49 24.589 3.266 33.852 1.00 1.00 C ATOM 707 CG1 VAL A 49 24.188 1.796 33.712 1.00 1.00 C ATOM 708 CG2 VAL A 49 24.645 3.911 32.465 1.00 1.00 C ATOM 0 H VAL A 49 25.054 5.403 35.158 1.00 1.00 H new ATOM 0 HA VAL A 49 22.626 4.095 34.159 1.00 1.00 H new ATOM 0 HB VAL A 49 25.569 3.332 34.325 1.00 1.00 H new ATOM 0 HG11 VAL A 49 24.923 1.275 33.098 1.00 1.00 H new ATOM 0 HG12 VAL A 49 24.147 1.334 34.699 1.00 1.00 H new ATOM 0 HG13 VAL A 49 23.208 1.730 33.239 1.00 1.00 H new ATOM 0 HG21 VAL A 49 25.379 3.390 31.851 1.00 1.00 H new ATOM 0 HG22 VAL A 49 23.665 3.845 31.993 1.00 1.00 H new ATOM 0 HG23 VAL A 49 24.931 4.958 32.562 1.00 1.00 H new ATOM 718 N LEU A 50 23.929 3.613 37.079 1.00 1.00 N ATOM 719 CA LEU A 50 23.755 2.927 38.355 1.00 1.00 C ATOM 720 C LEU A 50 22.713 3.642 39.209 1.00 1.00 C ATOM 721 O LEU A 50 22.010 3.014 40.002 1.00 1.00 O ATOM 722 CB LEU A 50 25.086 2.878 39.106 1.00 1.00 C ATOM 723 CG LEU A 50 26.187 2.388 38.165 1.00 1.00 C ATOM 724 CD1 LEU A 50 26.994 3.582 37.655 1.00 1.00 C ATOM 725 CD2 LEU A 50 27.114 1.432 38.921 1.00 1.00 C ATOM 0 H LEU A 50 24.561 4.413 37.108 1.00 1.00 H new ATOM 0 HA LEU A 50 23.412 1.912 38.157 1.00 1.00 H new ATOM 0 HB2 LEU A 50 25.335 3.867 39.490 1.00 1.00 H new ATOM 0 HB3 LEU A 50 25.006 2.213 39.966 1.00 1.00 H new ATOM 0 HG LEU A 50 25.737 1.868 37.320 1.00 1.00 H new ATOM 0 HD11 LEU A 50 27.778 3.231 36.984 1.00 1.00 H new ATOM 0 HD12 LEU A 50 26.335 4.264 37.117 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.445 4.104 38.499 1.00 1.00 H new ATOM 0 HD21 LEU A 50 27.900 1.082 38.252 1.00 1.00 H new ATOM 0 HD22 LEU A 50 27.563 1.953 39.766 1.00 1.00 H new ATOM 0 HD23 LEU A 50 26.540 0.580 39.284 1.00 1.00 H new ATOM 737 N TRP A 51 22.618 4.956 39.041 1.00 1.00 N ATOM 738 CA TRP A 51 21.658 5.746 39.802 1.00 1.00 C ATOM 739 C TRP A 51 20.231 5.320 39.471 1.00 1.00 C ATOM 740 O TRP A 51 19.328 5.447 40.297 1.00 1.00 O ATOM 741 CB TRP A 51 21.835 7.232 39.485 1.00 1.00 C ATOM 742 CG TRP A 51 20.581 7.763 38.868 1.00 1.00 C ATOM 743 CD1 TRP A 51 20.171 7.512 37.603 1.00 1.00 C ATOM 744 CD2 TRP A 51 19.570 8.628 39.463 1.00 1.00 C ATOM 745 NE1 TRP A 51 18.972 8.166 37.384 1.00 1.00 N ATOM 746 CE2 TRP A 51 18.561 8.868 38.500 1.00 1.00 C ATOM 747 CE3 TRP A 51 19.433 9.221 40.730 1.00 1.00 C ATOM 748 CZ2 TRP A 51 17.454 9.669 38.786 1.00 1.00 C ATOM 749 CZ3 TRP A 51 18.319 10.027 41.021 1.00 1.00 C ATOM 750 CH2 TRP A 51 17.333 10.251 40.050 1.00 1.00 C ATOM 0 H TRP A 51 23.190 5.494 38.389 1.00 1.00 H new ATOM 0 HA TRP A 51 21.839 5.577 40.864 1.00 1.00 H new ATOM 0 HB2 TRP A 51 22.067 7.784 40.396 1.00 1.00 H new ATOM 0 HB3 TRP A 51 22.675 7.372 38.805 1.00 1.00 H new ATOM 0 HD1 TRP A 51 20.694 6.901 36.882 1.00 1.00 H new ATOM 0 HE1 TRP A 51 18.455 8.134 36.506 1.00 1.00 H new ATOM 0 HE3 TRP A 51 20.188 9.056 41.484 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 16.696 9.838 38.035 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 18.222 10.476 41.998 1.00 1.00 H new ATOM 0 HH2 TRP A 51 16.480 10.873 40.279 1.00 1.00 H new ATOM 761 N THR A 52 20.037 4.815 38.257 1.00 1.00 N ATOM 762 CA THR A 52 18.716 4.374 37.826 1.00 1.00 C ATOM 763 C THR A 52 18.416 2.978 38.364 1.00 1.00 C ATOM 764 O THR A 52 17.257 2.615 38.563 1.00 1.00 O ATOM 765 CB THR A 52 18.641 4.362 36.297 1.00 1.00 C ATOM 766 OG1 THR A 52 17.284 4.481 35.892 1.00 1.00 O ATOM 767 CG2 THR A 52 19.221 3.050 35.765 1.00 1.00 C ATOM 0 H THR A 52 20.772 4.702 37.559 1.00 1.00 H new ATOM 0 HA THR A 52 17.975 5.070 38.219 1.00 1.00 H new ATOM 0 HB THR A 52 19.216 5.198 35.898 1.00 1.00 H new ATOM 0 HG1 THR A 52 17.233 4.475 34.913 1.00 1.00 H new ATOM 0 HG21 THR A 52 19.167 3.043 34.676 1.00 1.00 H new ATOM 0 HG22 THR A 52 20.261 2.959 36.077 1.00 1.00 H new ATOM 0 HG23 THR A 52 18.649 2.212 36.162 1.00 1.00 H new ATOM 775 N VAL A 53 19.468 2.200 38.597 1.00 1.00 N ATOM 776 CA VAL A 53 19.304 0.846 39.112 1.00 1.00 C ATOM 777 C VAL A 53 18.704 0.874 40.515 1.00 1.00 C ATOM 778 O VAL A 53 17.545 0.510 40.712 1.00 1.00 O ATOM 779 CB VAL A 53 20.656 0.134 39.148 1.00 1.00 C ATOM 780 CG1 VAL A 53 20.525 -1.177 39.927 1.00 1.00 C ATOM 781 CG2 VAL A 53 21.111 -0.169 37.718 1.00 1.00 C ATOM 0 H VAL A 53 20.436 2.481 38.439 1.00 1.00 H new ATOM 0 HA VAL A 53 18.626 0.306 38.451 1.00 1.00 H new ATOM 0 HB VAL A 53 21.389 0.775 39.637 1.00 1.00 H new ATOM 0 HG11 VAL A 53 21.490 -1.683 39.952 1.00 1.00 H new ATOM 0 HG12 VAL A 53 20.201 -0.964 40.946 1.00 1.00 H new ATOM 0 HG13 VAL A 53 19.791 -1.818 39.439 1.00 1.00 H new ATOM 0 HG21 VAL A 53 22.075 -0.677 37.743 1.00 1.00 H new ATOM 0 HG22 VAL A 53 20.376 -0.809 37.230 1.00 1.00 H new ATOM 0 HG23 VAL A 53 21.206 0.763 37.161 1.00 1.00 H new ATOM 791 N PHE A 54 19.502 1.309 41.485 1.00 1.00 N ATOM 792 CA PHE A 54 19.040 1.380 42.866 1.00 1.00 C ATOM 793 C PHE A 54 17.650 2.007 42.936 1.00 1.00 C ATOM 794 O PHE A 54 16.861 1.691 43.825 1.00 1.00 O ATOM 795 CB PHE A 54 20.018 2.208 43.701 1.00 1.00 C ATOM 796 CG PHE A 54 19.424 3.570 43.971 1.00 1.00 C ATOM 797 CD1 PHE A 54 18.625 3.774 45.102 1.00 1.00 C ATOM 798 CD2 PHE A 54 19.672 4.628 43.089 1.00 1.00 C ATOM 799 CE1 PHE A 54 18.075 5.037 45.353 1.00 1.00 C ATOM 800 CE2 PHE A 54 19.123 5.891 43.339 1.00 1.00 C ATOM 801 CZ PHE A 54 18.323 6.095 44.471 1.00 1.00 C ATOM 0 H PHE A 54 20.464 1.615 41.342 1.00 1.00 H new ATOM 0 HA PHE A 54 18.989 0.367 43.265 1.00 1.00 H new ATOM 0 HB2 PHE A 54 20.230 1.700 44.641 1.00 1.00 H new ATOM 0 HB3 PHE A 54 20.966 2.311 43.173 1.00 1.00 H new ATOM 0 HD1 PHE A 54 18.433 2.957 45.781 1.00 1.00 H new ATOM 0 HD2 PHE A 54 20.287 4.470 42.215 1.00 1.00 H new ATOM 0 HE1 PHE A 54 17.460 5.195 46.227 1.00 1.00 H new ATOM 0 HE2 PHE A 54 19.316 6.708 42.660 1.00 1.00 H new ATOM 0 HZ PHE A 54 17.898 7.069 44.663 1.00 1.00 H new ATOM 811 N ARG A 55 17.360 2.898 41.992 1.00 1.00 N ATOM 812 CA ARG A 55 16.064 3.563 41.958 1.00 1.00 C ATOM 813 C ARG A 55 14.997 2.630 41.395 1.00 1.00 C ATOM 814 O ARG A 55 13.970 2.389 42.031 1.00 1.00 O ATOM 815 CB ARG A 55 16.148 4.825 41.097 1.00 1.00 C ATOM 816 CG ARG A 55 14.781 5.506 41.055 1.00 1.00 C ATOM 817 CD ARG A 55 14.122 5.247 39.702 1.00 1.00 C ATOM 818 NE ARG A 55 12.700 5.553 39.773 1.00 1.00 N ATOM 819 CZ ARG A 55 12.249 6.789 39.585 1.00 1.00 C ATOM 820 NH1 ARG A 55 13.087 7.758 39.334 1.00 1.00 N ATOM 821 NH2 ARG A 55 10.970 7.034 39.655 1.00 1.00 N ATOM 0 H ARG A 55 18.000 3.174 41.247 1.00 1.00 H new ATOM 0 HA ARG A 55 15.790 3.836 42.977 1.00 1.00 H new ATOM 0 HB2 ARG A 55 16.894 5.507 41.505 1.00 1.00 H new ATOM 0 HB3 ARG A 55 16.469 4.569 40.088 1.00 1.00 H new ATOM 0 HG2 ARG A 55 14.149 5.126 41.858 1.00 1.00 H new ATOM 0 HG3 ARG A 55 14.892 6.578 41.218 1.00 1.00 H new ATOM 0 HD2 ARG A 55 14.596 5.859 38.934 1.00 1.00 H new ATOM 0 HD3 ARG A 55 14.264 4.206 39.413 1.00 1.00 H new ATOM 0 HE ARG A 55 12.037 4.804 39.971 1.00 1.00 H new ATOM 0 HH11 ARG A 55 14.088 7.566 39.282 1.00 1.00 H new ATOM 0 HH12 ARG A 55 12.741 8.707 39.190 1.00 1.00 H new ATOM 0 HH21 ARG A 55 10.316 6.277 39.854 1.00 1.00 H new ATOM 0 HH22 ARG A 55 10.624 7.983 39.511 1.00 1.00 H new ATOM 835 N LYS A 56 15.246 2.108 40.198 1.00 1.00 N ATOM 836 CA LYS A 56 14.301 1.202 39.557 1.00 1.00 C ATOM 837 C LYS A 56 13.717 0.227 40.573 1.00 1.00 C ATOM 838 O LYS A 56 12.504 0.183 40.780 1.00 1.00 O ATOM 839 CB LYS A 56 15.004 0.424 38.443 1.00 1.00 C ATOM 840 CG LYS A 56 15.088 1.292 37.187 1.00 1.00 C ATOM 841 CD LYS A 56 13.819 1.110 36.353 1.00 1.00 C ATOM 842 CE LYS A 56 14.009 -0.059 35.385 1.00 1.00 C ATOM 843 NZ LYS A 56 12.682 -0.662 35.068 1.00 1.00 N ATOM 0 H LYS A 56 16.089 2.296 39.655 1.00 1.00 H new ATOM 0 HA LYS A 56 13.489 1.792 39.133 1.00 1.00 H new ATOM 0 HB2 LYS A 56 16.004 0.133 38.764 1.00 1.00 H new ATOM 0 HB3 LYS A 56 14.459 -0.495 38.227 1.00 1.00 H new ATOM 0 HG2 LYS A 56 15.206 2.340 37.464 1.00 1.00 H new ATOM 0 HG3 LYS A 56 15.964 1.016 36.600 1.00 1.00 H new ATOM 0 HD2 LYS A 56 12.966 0.921 37.005 1.00 1.00 H new ATOM 0 HD3 LYS A 56 13.601 2.023 35.799 1.00 1.00 H new ATOM 0 HE2 LYS A 56 14.491 0.287 34.471 1.00 1.00 H new ATOM 0 HE3 LYS A 56 14.665 -0.809 35.827 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 12.810 -1.457 34.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 12.239 -1.006 35.944 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 12.071 0.056 34.629 1.00 1.00 H new ATOM 857 N LYS A 57 14.587 -0.553 41.205 1.00 1.00 N ATOM 858 CA LYS A 57 14.146 -1.525 42.199 1.00 1.00 C ATOM 859 C LYS A 57 13.724 -0.821 43.484 1.00 1.00 C ATOM 860 O LYS A 57 14.209 -1.145 44.569 1.00 1.00 O ATOM 861 CB LYS A 57 15.271 -2.514 42.502 1.00 1.00 C ATOM 862 CG LYS A 57 16.563 -1.747 42.794 1.00 1.00 C ATOM 863 CD LYS A 57 17.580 -2.016 41.684 1.00 1.00 C ATOM 864 CE LYS A 57 18.024 -3.479 41.738 1.00 1.00 C ATOM 865 NZ LYS A 57 17.805 -4.115 40.408 1.00 1.00 N ATOM 0 H LYS A 57 15.595 -0.532 41.049 1.00 1.00 H new ATOM 0 HA LYS A 57 13.290 -2.066 41.795 1.00 1.00 H new ATOM 0 HB2 LYS A 57 15.003 -3.134 43.357 1.00 1.00 H new ATOM 0 HB3 LYS A 57 15.418 -3.185 41.655 1.00 1.00 H new ATOM 0 HG2 LYS A 57 16.357 -0.679 42.861 1.00 1.00 H new ATOM 0 HG3 LYS A 57 16.971 -2.054 43.757 1.00 1.00 H new ATOM 0 HD2 LYS A 57 17.139 -1.795 40.712 1.00 1.00 H new ATOM 0 HD3 LYS A 57 18.442 -1.359 41.800 1.00 1.00 H new ATOM 0 HE2 LYS A 57 19.077 -3.541 42.013 1.00 1.00 H new ATOM 0 HE3 LYS A 57 17.462 -4.012 42.505 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 18.107 -5.110 40.445 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 16.795 -4.068 40.163 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 18.360 -3.611 39.687 1.00 1.00 H new ATOM 879 N GLY A 58 12.818 0.141 43.355 1.00 1.00 N ATOM 880 CA GLY A 58 12.336 0.885 44.514 1.00 1.00 C ATOM 881 C GLY A 58 11.107 0.214 45.118 1.00 1.00 C ATOM 882 O GLY A 58 9.974 0.565 44.791 1.00 1.00 O ATOM 0 H GLY A 58 12.404 0.423 42.466 1.00 1.00 H new ATOM 0 HA2 GLY A 58 13.125 0.950 45.263 1.00 1.00 H new ATOM 0 HA3 GLY A 58 12.091 1.905 44.220 1.00 1.00 H new