USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 48 GLN : amide:sc= -1.65! C(o=-1.6!,f=-3.1!) USER MOD Set 1.2: A 68 TYR OH : rot 180:sc= 0.0554 USER MOD Set 2.1: A 59 HIS : no HE2:sc= -0.255 K(o=-0.48,f=-1.5) USER MOD Set 2.2: A 66 GLN : amide:sc= -0.225 K(o=-0.48,f=-2.4) USER MOD Set 3.1: A 51 TYR OH : rot 139:sc= 0.0592 USER MOD Set 3.2: A 63 THR OG1 : rot -8:sc= 1.81 USER MOD Single : A 28 SER OG : rot 180:sc= -0.339 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 44:sc= 0.763 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.0165 X(o=-0.017,f=-0.0011) USER MOD Single : A 45 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.9!) USER MOD Single : A 49 GLN : amide:sc= -0.0571 K(o=-0.057,f=-0.57) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -125:sc= -0.0663 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -10.3! C(o=-10!,f=-13!) USER MOD Single : A 74 THR OG1 : rot -114:sc= 0.872 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -7.634 -2.103 5.845 1.00 0.00 N ATOM 379 CA ALA A 27 -6.885 -1.041 6.494 1.00 0.00 C ATOM 380 C ALA A 27 -6.151 -1.583 7.715 1.00 0.00 C ATOM 381 O ALA A 27 -5.890 -0.850 8.669 1.00 0.00 O ATOM 382 CB ALA A 27 -7.813 0.098 6.891 1.00 0.00 C ATOM 0 HA ALA A 27 -6.148 -0.654 5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.236 0.885 7.376 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.298 0.499 6.001 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.571 -0.274 7.581 1.00 0.00 H new ATOM 388 N SER A 28 -5.823 -2.878 7.685 1.00 0.00 N ATOM 389 CA SER A 28 -5.126 -3.507 8.803 1.00 0.00 C ATOM 390 C SER A 28 -3.819 -2.789 9.105 1.00 0.00 C ATOM 391 O SER A 28 -3.662 -2.185 10.165 1.00 0.00 O ATOM 392 CB SER A 28 -4.862 -4.987 8.508 1.00 0.00 C ATOM 393 OG SER A 28 -3.801 -5.146 7.581 1.00 0.00 O ATOM 0 H SER A 28 -6.028 -3.503 6.906 1.00 0.00 H new ATOM 0 HA SER A 28 -5.767 -3.434 9.682 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.619 -5.507 9.435 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.767 -5.448 8.111 1.00 0.00 H new ATOM 0 HG SER A 28 -3.654 -6.100 7.413 1.00 0.00 H new ATOM 399 N GLU A 29 -2.887 -2.851 8.166 1.00 0.00 N ATOM 400 CA GLU A 29 -1.595 -2.195 8.334 1.00 0.00 C ATOM 401 C GLU A 29 -1.789 -0.710 8.618 1.00 0.00 C ATOM 402 O GLU A 29 -1.191 -0.154 9.542 1.00 0.00 O ATOM 403 CB GLU A 29 -0.730 -2.384 7.086 1.00 0.00 C ATOM 404 CG GLU A 29 -1.470 -2.128 5.782 1.00 0.00 C ATOM 405 CD GLU A 29 -1.036 -0.841 5.107 1.00 0.00 C ATOM 406 OE1 GLU A 29 0.163 -0.716 4.784 1.00 0.00 O ATOM 407 OE2 GLU A 29 -1.897 0.041 4.903 1.00 0.00 O ATOM 0 H GLU A 29 -2.999 -3.347 7.282 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.085 -2.652 9.182 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.127 -1.713 7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.339 -3.401 7.077 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.302 -2.964 5.103 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.541 -2.087 5.979 1.00 0.00 H new ATOM 414 N ASP A 30 -2.648 -0.074 7.824 1.00 0.00 N ATOM 415 CA ASP A 30 -2.937 1.342 7.991 1.00 0.00 C ATOM 416 C ASP A 30 -3.487 1.617 9.386 1.00 0.00 C ATOM 417 O ASP A 30 -3.272 2.692 9.946 1.00 0.00 O ATOM 418 CB ASP A 30 -3.940 1.808 6.932 1.00 0.00 C ATOM 419 CG ASP A 30 -4.201 3.300 7.001 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.224 4.077 6.939 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.381 3.692 7.117 1.00 0.00 O ATOM 0 H ASP A 30 -3.154 -0.520 7.059 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.008 1.898 7.867 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.563 1.553 5.941 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.879 1.271 7.064 1.00 0.00 H new ATOM 426 N GLU A 31 -4.193 0.638 9.946 1.00 0.00 N ATOM 427 CA GLU A 31 -4.765 0.782 11.279 1.00 0.00 C ATOM 428 C GLU A 31 -3.662 0.872 12.327 1.00 0.00 C ATOM 429 O GLU A 31 -3.778 1.609 13.308 1.00 0.00 O ATOM 430 CB GLU A 31 -5.690 -0.395 11.594 1.00 0.00 C ATOM 431 CG GLU A 31 -6.420 -0.257 12.919 1.00 0.00 C ATOM 432 CD GLU A 31 -7.385 -1.397 13.176 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.072 -2.541 12.781 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.455 -1.147 13.771 1.00 0.00 O ATOM 0 H GLU A 31 -4.381 -0.259 9.499 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.347 1.703 11.303 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.423 -0.495 10.793 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.104 -1.314 11.606 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.691 -0.214 13.728 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.966 0.686 12.932 1.00 0.00 H new ATOM 441 N ALA A 32 -2.590 0.121 12.110 1.00 0.00 N ATOM 442 CA ALA A 32 -1.465 0.115 13.031 1.00 0.00 C ATOM 443 C ALA A 32 -0.690 1.425 12.960 1.00 0.00 C ATOM 444 O ALA A 32 -0.191 1.915 13.974 1.00 0.00 O ATOM 445 CB ALA A 32 -0.548 -1.065 12.741 1.00 0.00 C ATOM 0 H ALA A 32 -2.478 -0.492 11.303 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.857 0.012 14.043 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.289 -1.055 13.439 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.105 -1.995 12.855 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.171 -0.991 11.721 1.00 0.00 H new ATOM 451 N ILE A 33 -0.595 1.993 11.763 1.00 0.00 N ATOM 452 CA ILE A 33 0.122 3.252 11.586 1.00 0.00 C ATOM 453 C ILE A 33 -0.673 4.409 12.160 1.00 0.00 C ATOM 454 O ILE A 33 -0.109 5.324 12.761 1.00 0.00 O ATOM 455 CB ILE A 33 0.435 3.556 10.109 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.885 2.294 9.385 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.504 4.634 10.012 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.881 2.431 7.881 1.00 0.00 C ATOM 0 H ILE A 33 -1.000 1.608 10.910 1.00 0.00 H new ATOM 0 HA ILE A 33 1.066 3.138 12.120 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.474 3.919 9.629 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.890 2.033 9.716 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.232 1.469 9.669 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.718 4.841 8.963 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.149 5.543 10.496 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.413 4.291 10.507 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.212 1.496 7.430 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.128 2.662 7.539 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.556 3.235 7.587 1.00 0.00 H new ATOM 470 N ILE A 34 -1.988 4.369 11.979 1.00 0.00 N ATOM 471 CA ILE A 34 -2.838 5.426 12.494 1.00 0.00 C ATOM 472 C ILE A 34 -2.823 5.422 14.016 1.00 0.00 C ATOM 473 O ILE A 34 -2.865 6.474 14.653 1.00 0.00 O ATOM 474 CB ILE A 34 -4.292 5.302 11.996 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.874 3.947 12.384 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.356 5.504 10.488 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.352 3.817 12.091 1.00 0.00 C ATOM 0 H ILE A 34 -2.480 3.624 11.485 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.435 6.367 12.120 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.890 6.080 12.471 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.336 3.164 11.850 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.707 3.780 13.448 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.389 5.413 10.152 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.979 6.495 10.237 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.746 4.748 9.993 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.697 2.828 12.393 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.901 4.578 12.646 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.524 3.951 11.023 1.00 0.00 H new ATOM 489 N LYS A 35 -2.748 4.226 14.595 1.00 0.00 N ATOM 490 CA LYS A 35 -2.709 4.086 16.044 1.00 0.00 C ATOM 491 C LYS A 35 -1.392 4.630 16.586 1.00 0.00 C ATOM 492 O LYS A 35 -1.359 5.293 17.624 1.00 0.00 O ATOM 493 CB LYS A 35 -2.872 2.616 16.442 1.00 0.00 C ATOM 494 CG LYS A 35 -2.914 2.394 17.945 1.00 0.00 C ATOM 495 CD LYS A 35 -2.161 1.133 18.342 1.00 0.00 C ATOM 496 CE LYS A 35 -2.701 0.543 19.633 1.00 0.00 C ATOM 497 NZ LYS A 35 -1.881 0.940 20.811 1.00 0.00 N ATOM 0 H LYS A 35 -2.713 3.344 14.083 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.533 4.657 16.472 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.790 2.228 16.000 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.048 2.041 16.021 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.479 3.254 18.454 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.950 2.319 18.274 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.239 0.395 17.543 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.102 1.363 18.461 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.730 0.871 19.780 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.721 -0.544 19.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.283 0.517 21.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.905 0.605 20.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.882 1.976 20.901 1.00 0.00 H new ATOM 511 N GLY A 36 -0.312 4.353 15.864 1.00 0.00 N ATOM 512 CA GLY A 36 0.996 4.827 16.270 1.00 0.00 C ATOM 513 C GLY A 36 1.136 6.327 16.111 1.00 0.00 C ATOM 514 O GLY A 36 1.880 6.971 16.850 1.00 0.00 O ATOM 0 H GLY A 36 -0.320 3.807 15.002 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.172 4.556 17.311 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.762 4.327 15.677 1.00 0.00 H new ATOM 518 N LEU A 37 0.413 6.884 15.144 1.00 0.00 N ATOM 519 CA LEU A 37 0.452 8.317 14.887 1.00 0.00 C ATOM 520 C LEU A 37 -0.344 9.076 15.945 1.00 0.00 C ATOM 521 O LEU A 37 0.030 10.176 16.351 1.00 0.00 O ATOM 522 CB LEU A 37 -0.107 8.619 13.493 1.00 0.00 C ATOM 523 CG LEU A 37 0.886 9.260 12.523 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.593 8.193 11.700 1.00 0.00 C ATOM 525 CD2 LEU A 37 0.179 10.254 11.616 1.00 0.00 C ATOM 0 H LEU A 37 -0.208 6.362 14.525 1.00 0.00 H new ATOM 0 HA LEU A 37 1.490 8.646 14.933 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.471 7.690 13.055 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.967 9.280 13.598 1.00 0.00 H new ATOM 0 HG LEU A 37 1.636 9.798 13.103 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.296 8.668 11.015 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.133 7.519 12.365 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.857 7.627 11.129 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.901 10.700 10.932 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.592 9.739 11.043 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.279 11.036 12.221 1.00 0.00 H new ATOM 537 N ALA A 38 -1.444 8.482 16.385 1.00 0.00 N ATOM 538 CA ALA A 38 -2.293 9.099 17.396 1.00 0.00 C ATOM 539 C ALA A 38 -1.829 8.753 18.809 1.00 0.00 C ATOM 540 O ALA A 38 -2.403 9.228 19.789 1.00 0.00 O ATOM 541 CB ALA A 38 -3.738 8.669 17.198 1.00 0.00 C ATOM 0 H ALA A 38 -1.770 7.573 16.058 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.219 10.180 17.278 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.364 9.136 17.959 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.077 8.978 16.209 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.810 7.585 17.284 1.00 0.00 H new ATOM 547 N ARG A 39 -0.798 7.917 18.916 1.00 0.00 N ATOM 548 CA ARG A 39 -0.286 7.512 20.220 1.00 0.00 C ATOM 549 C ARG A 39 1.010 8.232 20.571 1.00 0.00 C ATOM 550 O ARG A 39 1.199 8.670 21.707 1.00 0.00 O ATOM 551 CB ARG A 39 -0.068 5.999 20.256 1.00 0.00 C ATOM 552 CG ARG A 39 -1.299 5.216 20.685 1.00 0.00 C ATOM 553 CD ARG A 39 -1.639 5.468 22.145 1.00 0.00 C ATOM 554 NE ARG A 39 -3.081 5.434 22.385 1.00 0.00 N ATOM 555 CZ ARG A 39 -3.665 5.950 23.462 1.00 0.00 C ATOM 556 NH1 ARG A 39 -2.939 6.544 24.401 1.00 0.00 N ATOM 557 NH2 ARG A 39 -4.983 5.874 23.602 1.00 0.00 N ATOM 0 H ARG A 39 -0.305 7.510 18.121 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.032 7.790 20.964 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.240 5.661 19.267 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.751 5.775 20.939 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.146 5.497 20.059 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.127 4.151 20.529 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.150 4.717 22.766 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.244 6.438 22.447 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.674 4.988 21.685 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.926 6.607 24.299 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.394 6.938 25.225 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.547 5.420 22.883 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.432 6.270 24.428 1.00 0.00 H new ATOM 571 N PHE A 40 1.905 8.349 19.600 1.00 0.00 N ATOM 572 CA PHE A 40 3.185 9.011 19.824 1.00 0.00 C ATOM 573 C PHE A 40 3.695 9.675 18.551 1.00 0.00 C ATOM 574 O PHE A 40 4.005 8.998 17.570 1.00 0.00 O ATOM 575 CB PHE A 40 4.220 8.007 20.337 1.00 0.00 C ATOM 576 CG PHE A 40 4.353 6.788 19.470 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.422 5.764 19.544 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.411 6.665 18.583 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.543 4.641 18.746 1.00 0.00 C ATOM 580 CE2 PHE A 40 5.537 5.545 17.784 1.00 0.00 C ATOM 581 CZ PHE A 40 4.602 4.531 17.866 1.00 0.00 C ATOM 0 H PHE A 40 1.770 7.996 18.653 1.00 0.00 H new ATOM 0 HA PHE A 40 3.032 9.786 20.575 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.189 8.500 20.408 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.946 7.698 21.346 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.593 5.844 20.232 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.145 7.454 18.516 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.810 3.851 18.811 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.365 5.462 17.096 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.699 3.654 17.243 1.00 0.00 H new ATOM 591 N THR A 41 3.785 11.000 18.576 1.00 0.00 N ATOM 592 CA THR A 41 4.258 11.756 17.424 1.00 0.00 C ATOM 593 C THR A 41 4.782 13.126 17.846 1.00 0.00 C ATOM 594 O THR A 41 4.044 14.111 17.837 1.00 0.00 O ATOM 595 CB THR A 41 3.136 11.917 16.399 1.00 0.00 C ATOM 596 OG1 THR A 41 2.027 12.587 16.972 1.00 0.00 O ATOM 597 CG2 THR A 41 2.642 10.600 15.845 1.00 0.00 C ATOM 0 H THR A 41 3.536 11.573 19.383 1.00 0.00 H new ATOM 0 HA THR A 41 5.079 11.201 16.969 1.00 0.00 H new ATOM 0 HB THR A 41 3.568 12.497 15.583 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.342 13.353 17.496 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.846 10.784 15.123 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.465 10.081 15.353 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.258 9.984 16.658 1.00 0.00 H new ATOM 605 N LYS A 42 6.058 13.179 18.209 1.00 0.00 N ATOM 606 CA LYS A 42 6.681 14.428 18.633 1.00 0.00 C ATOM 607 C LYS A 42 7.740 14.872 17.629 1.00 0.00 C ATOM 608 O LYS A 42 8.729 15.510 17.994 1.00 0.00 O ATOM 609 CB LYS A 42 7.313 14.264 20.018 1.00 0.00 C ATOM 610 CG LYS A 42 6.389 13.611 21.032 1.00 0.00 C ATOM 611 CD LYS A 42 7.154 13.135 22.256 1.00 0.00 C ATOM 612 CE LYS A 42 7.824 11.793 22.007 1.00 0.00 C ATOM 613 NZ LYS A 42 6.933 10.655 22.367 1.00 0.00 N ATOM 0 H LYS A 42 6.682 12.372 18.218 1.00 0.00 H new ATOM 0 HA LYS A 42 5.907 15.194 18.684 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.220 13.666 19.926 1.00 0.00 H new ATOM 0 HB3 LYS A 42 7.613 15.244 20.390 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.620 14.321 21.336 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.878 12.766 20.570 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.908 13.875 22.526 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.472 13.051 23.103 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.105 11.716 20.957 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.744 11.733 22.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.425 9.757 22.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.685 10.714 23.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.066 10.698 21.794 1.00 0.00 H new ATOM 627 N GLY A 43 7.526 14.531 16.361 1.00 0.00 N ATOM 628 CA GLY A 43 8.471 14.904 15.324 1.00 0.00 C ATOM 629 C GLY A 43 7.902 14.723 13.930 1.00 0.00 C ATOM 630 O GLY A 43 6.699 14.516 13.765 1.00 0.00 O ATOM 0 H GLY A 43 6.716 14.004 16.034 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.765 15.945 15.461 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.374 14.302 15.426 1.00 0.00 H new ATOM 634 N GLN A 44 8.768 14.802 12.925 1.00 0.00 N ATOM 635 CA GLN A 44 8.347 14.646 11.538 1.00 0.00 C ATOM 636 C GLN A 44 8.982 13.409 10.912 1.00 0.00 C ATOM 637 O GLN A 44 9.301 13.397 9.722 1.00 0.00 O ATOM 638 CB GLN A 44 8.719 15.890 10.729 1.00 0.00 C ATOM 639 CG GLN A 44 7.668 16.284 9.702 1.00 0.00 C ATOM 640 CD GLN A 44 8.022 15.831 8.301 1.00 0.00 C ATOM 641 OE1 GLN A 44 7.370 14.951 7.738 1.00 0.00 O ATOM 642 NE2 GLN A 44 9.061 16.429 7.728 1.00 0.00 N ATOM 0 H GLN A 44 9.766 14.973 13.046 1.00 0.00 H new ATOM 0 HA GLN A 44 7.264 14.522 11.524 1.00 0.00 H new ATOM 0 HB2 GLN A 44 8.878 16.724 11.413 1.00 0.00 H new ATOM 0 HB3 GLN A 44 9.665 15.712 10.218 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.708 15.854 9.987 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.547 17.367 9.710 1.00 0.00 H new ATOM 0 HE21 GLN A 44 9.573 17.154 8.231 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.346 16.163 6.785 1.00 0.00 H new ATOM 651 N GLN A 45 9.164 12.368 11.720 1.00 0.00 N ATOM 652 CA GLN A 45 9.762 11.126 11.241 1.00 0.00 C ATOM 653 C GLN A 45 9.303 9.940 12.082 1.00 0.00 C ATOM 654 O GLN A 45 10.034 8.962 12.242 1.00 0.00 O ATOM 655 CB GLN A 45 11.288 11.227 11.272 1.00 0.00 C ATOM 656 CG GLN A 45 11.866 12.068 10.146 1.00 0.00 C ATOM 657 CD GLN A 45 12.259 13.460 10.598 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.401 13.720 11.794 1.00 0.00 O ATOM 659 NE2 GLN A 45 12.437 14.366 9.644 1.00 0.00 N ATOM 0 H GLN A 45 8.907 12.360 12.707 1.00 0.00 H new ATOM 0 HA GLN A 45 9.435 10.967 10.214 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.596 11.653 12.227 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.711 10.224 11.219 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.740 11.564 9.734 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.134 12.145 9.342 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.309 14.108 8.665 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.702 15.320 9.890 1.00 0.00 H new ATOM 668 N ARG A 46 8.090 10.030 12.618 1.00 0.00 N ATOM 669 CA ARG A 46 7.538 8.960 13.440 1.00 0.00 C ATOM 670 C ARG A 46 6.902 7.877 12.574 1.00 0.00 C ATOM 671 O ARG A 46 6.785 6.725 12.990 1.00 0.00 O ATOM 672 CB ARG A 46 6.505 9.523 14.418 1.00 0.00 C ATOM 673 CG ARG A 46 7.092 10.497 15.427 1.00 0.00 C ATOM 674 CD ARG A 46 7.309 9.838 16.782 1.00 0.00 C ATOM 675 NE ARG A 46 8.724 9.781 17.142 1.00 0.00 N ATOM 676 CZ ARG A 46 9.165 9.597 18.384 1.00 0.00 C ATOM 677 NH1 ARG A 46 8.307 9.449 19.386 1.00 0.00 N ATOM 678 NH2 ARG A 46 10.469 9.559 18.626 1.00 0.00 N ATOM 0 H ARG A 46 7.471 10.832 12.498 1.00 0.00 H new ATOM 0 HA ARG A 46 8.355 8.511 14.004 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.719 10.026 13.854 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.035 8.698 14.953 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.041 10.882 15.053 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.424 11.351 15.540 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.762 10.391 17.546 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.898 8.828 16.764 1.00 0.00 H new ATOM 0 HE ARG A 46 9.414 9.888 16.398 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.303 9.476 19.206 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.651 9.308 20.336 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.133 9.671 17.860 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.807 9.418 19.578 1.00 0.00 H new ATOM 692 N PHE A 47 6.490 8.254 11.364 1.00 0.00 N ATOM 693 CA PHE A 47 5.867 7.313 10.438 1.00 0.00 C ATOM 694 C PHE A 47 6.739 6.075 10.246 1.00 0.00 C ATOM 695 O PHE A 47 6.249 4.945 10.283 1.00 0.00 O ATOM 696 CB PHE A 47 5.620 7.984 9.085 1.00 0.00 C ATOM 697 CG PHE A 47 4.892 9.294 9.183 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.507 9.332 9.210 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.594 10.487 9.248 1.00 0.00 C ATOM 700 CE1 PHE A 47 2.835 10.537 9.299 1.00 0.00 C ATOM 701 CE2 PHE A 47 4.927 11.696 9.337 1.00 0.00 C ATOM 702 CZ PHE A 47 3.547 11.720 9.362 1.00 0.00 C ATOM 0 H PHE A 47 6.577 9.204 11.004 1.00 0.00 H new ATOM 0 HA PHE A 47 4.914 7.003 10.866 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.578 8.147 8.590 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.046 7.306 8.453 1.00 0.00 H new ATOM 0 HD1 PHE A 47 2.946 8.410 9.161 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.674 10.473 9.229 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.755 10.554 9.319 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.485 12.619 9.387 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.024 12.662 9.431 1.00 0.00 H new ATOM 712 N GLN A 48 8.032 6.296 10.039 1.00 0.00 N ATOM 713 CA GLN A 48 8.973 5.200 9.837 1.00 0.00 C ATOM 714 C GLN A 48 9.053 4.318 11.080 1.00 0.00 C ATOM 715 O GLN A 48 9.029 3.089 10.985 1.00 0.00 O ATOM 716 CB GLN A 48 10.364 5.744 9.497 1.00 0.00 C ATOM 717 CG GLN A 48 10.343 6.925 8.538 1.00 0.00 C ATOM 718 CD GLN A 48 11.714 7.240 7.972 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.599 6.384 7.946 1.00 0.00 O ATOM 720 NE2 GLN A 48 11.897 8.473 7.514 1.00 0.00 N ATOM 0 H GLN A 48 8.453 7.224 10.007 1.00 0.00 H new ATOM 0 HA GLN A 48 8.613 4.597 9.003 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.862 6.045 10.419 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.960 4.943 9.060 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.656 6.711 7.719 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.957 7.803 9.057 1.00 0.00 H new ATOM 0 HE21 GLN A 48 11.136 9.151 7.555 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.799 8.742 7.121 1.00 0.00 H new ATOM 729 N GLN A 49 9.147 4.953 12.245 1.00 0.00 N ATOM 730 CA GLN A 49 9.231 4.225 13.506 1.00 0.00 C ATOM 731 C GLN A 49 8.024 3.311 13.683 1.00 0.00 C ATOM 732 O GLN A 49 8.166 2.136 14.021 1.00 0.00 O ATOM 733 CB GLN A 49 9.322 5.205 14.680 1.00 0.00 C ATOM 734 CG GLN A 49 10.748 5.515 15.104 1.00 0.00 C ATOM 735 CD GLN A 49 10.845 5.928 16.560 1.00 0.00 C ATOM 736 OE1 GLN A 49 10.251 5.299 17.437 1.00 0.00 O ATOM 737 NE2 GLN A 49 11.596 6.990 16.827 1.00 0.00 N ATOM 0 H GLN A 49 9.167 5.968 12.341 1.00 0.00 H new ATOM 0 HA GLN A 49 10.131 3.611 13.486 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.823 6.135 14.406 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.781 4.791 15.531 1.00 0.00 H new ATOM 0 HG2 GLN A 49 11.372 4.637 14.936 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.145 6.313 14.476 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.071 7.482 16.070 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.698 7.314 17.789 1.00 0.00 H new ATOM 746 N ILE A 50 6.836 3.858 13.448 1.00 0.00 N ATOM 747 CA ILE A 50 5.607 3.089 13.576 1.00 0.00 C ATOM 748 C ILE A 50 5.628 1.880 12.646 1.00 0.00 C ATOM 749 O ILE A 50 5.169 0.798 13.009 1.00 0.00 O ATOM 750 CB ILE A 50 4.366 3.946 13.259 1.00 0.00 C ATOM 751 CG1 ILE A 50 4.324 5.181 14.161 1.00 0.00 C ATOM 752 CG2 ILE A 50 3.095 3.126 13.424 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.399 6.264 13.653 1.00 0.00 C ATOM 0 H ILE A 50 6.700 4.829 13.168 1.00 0.00 H new ATOM 0 HA ILE A 50 5.546 2.754 14.612 1.00 0.00 H new ATOM 0 HB ILE A 50 4.432 4.276 12.222 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.007 4.882 15.160 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.331 5.588 14.255 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.229 3.747 13.196 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.120 2.275 12.743 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.024 2.767 14.451 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.417 7.110 14.340 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.728 6.590 12.666 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.384 5.873 13.586 1.00 0.00 H new ATOM 765 N TYR A 51 6.164 2.077 11.447 1.00 0.00 N ATOM 766 CA TYR A 51 6.247 1.003 10.467 1.00 0.00 C ATOM 767 C TYR A 51 7.049 -0.170 11.017 1.00 0.00 C ATOM 768 O TYR A 51 6.656 -1.328 10.876 1.00 0.00 O ATOM 769 CB TYR A 51 6.882 1.505 9.170 1.00 0.00 C ATOM 770 CG TYR A 51 7.016 0.433 8.110 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.891 -0.168 7.554 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.267 0.018 7.670 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.012 -1.150 6.591 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.393 -0.963 6.706 1.00 0.00 C ATOM 775 CZ TYR A 51 7.263 -1.544 6.169 1.00 0.00 C ATOM 776 OH TYR A 51 7.387 -2.522 5.210 1.00 0.00 O ATOM 0 H TYR A 51 6.546 2.968 11.132 1.00 0.00 H new ATOM 0 HA TYR A 51 5.233 0.664 10.254 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.281 2.324 8.774 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.869 1.912 9.391 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.908 0.138 7.881 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.154 0.470 8.088 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.129 -1.608 6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.372 -1.274 6.374 1.00 0.00 H new ATOM 0 HH TYR A 51 8.102 -2.279 4.586 1.00 0.00 H new ATOM 786 N TYR A 52 8.176 0.142 11.641 1.00 0.00 N ATOM 787 CA TYR A 52 9.039 -0.883 12.213 1.00 0.00 C ATOM 788 C TYR A 52 8.374 -1.557 13.406 1.00 0.00 C ATOM 789 O TYR A 52 8.640 -2.722 13.698 1.00 0.00 O ATOM 790 CB TYR A 52 10.379 -0.278 12.632 1.00 0.00 C ATOM 791 CG TYR A 52 11.377 -0.168 11.501 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.047 -1.291 11.030 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.646 1.056 10.903 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.959 -1.195 9.995 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.557 1.159 9.869 1.00 0.00 C ATOM 796 CZ TYR A 52 13.209 0.032 9.419 1.00 0.00 C ATOM 797 OH TYR A 52 14.116 0.131 8.388 1.00 0.00 O ATOM 0 H TYR A 52 8.515 1.096 11.764 1.00 0.00 H new ATOM 0 HA TYR A 52 9.215 -1.639 11.448 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.205 0.714 13.049 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.810 -0.887 13.427 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.852 -2.254 11.479 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.135 1.941 11.251 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.472 -2.076 9.640 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.757 2.119 9.416 1.00 0.00 H new ATOM 0 HH TYR A 52 14.176 1.064 8.093 1.00 0.00 H new ATOM 807 N ALA A 53 7.505 -0.826 14.095 1.00 0.00 N ATOM 808 CA ALA A 53 6.813 -1.379 15.249 1.00 0.00 C ATOM 809 C ALA A 53 5.705 -2.327 14.813 1.00 0.00 C ATOM 810 O ALA A 53 5.639 -3.473 15.259 1.00 0.00 O ATOM 811 CB ALA A 53 6.249 -0.262 16.113 1.00 0.00 C ATOM 0 H ALA A 53 7.266 0.141 13.876 1.00 0.00 H new ATOM 0 HA ALA A 53 7.532 -1.947 15.839 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.734 -0.691 16.972 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.062 0.376 16.459 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.546 0.331 15.528 1.00 0.00 H new ATOM 817 N TYR A 54 4.841 -1.842 13.932 1.00 0.00 N ATOM 818 CA TYR A 54 3.733 -2.644 13.423 1.00 0.00 C ATOM 819 C TYR A 54 4.191 -3.614 12.327 1.00 0.00 C ATOM 820 O TYR A 54 3.383 -4.365 11.782 1.00 0.00 O ATOM 821 CB TYR A 54 2.596 -1.734 12.926 1.00 0.00 C ATOM 822 CG TYR A 54 2.562 -1.506 11.427 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.980 -2.438 10.576 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.098 -0.354 10.868 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.939 -2.232 9.211 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.060 -0.139 9.503 1.00 0.00 C ATOM 827 CZ TYR A 54 2.480 -1.081 8.679 1.00 0.00 C ATOM 828 OH TYR A 54 2.440 -0.869 7.320 1.00 0.00 O ATOM 0 H TYR A 54 4.885 -0.896 13.553 1.00 0.00 H new ATOM 0 HA TYR A 54 3.352 -3.251 14.245 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.644 -2.167 13.233 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.682 -0.768 13.423 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.552 -3.339 10.989 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.552 0.386 11.510 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.486 -2.968 8.564 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.482 0.762 9.084 1.00 0.00 H new ATOM 0 HH TYR A 54 3.347 -0.703 6.988 1.00 0.00 H new ATOM 838 N ARG A 55 5.487 -3.602 12.003 1.00 0.00 N ATOM 839 CA ARG A 55 6.017 -4.486 10.966 1.00 0.00 C ATOM 840 C ARG A 55 5.639 -5.941 11.234 1.00 0.00 C ATOM 841 O ARG A 55 5.568 -6.752 10.310 1.00 0.00 O ATOM 842 CB ARG A 55 7.540 -4.351 10.873 1.00 0.00 C ATOM 843 CG ARG A 55 8.282 -4.896 12.084 1.00 0.00 C ATOM 844 CD ARG A 55 8.726 -6.335 11.871 1.00 0.00 C ATOM 845 NE ARG A 55 9.251 -6.931 13.097 1.00 0.00 N ATOM 846 CZ ARG A 55 9.464 -8.236 13.256 1.00 0.00 C ATOM 847 NH1 ARG A 55 9.198 -9.083 12.269 1.00 0.00 N ATOM 848 NH2 ARG A 55 9.944 -8.693 14.404 1.00 0.00 N ATOM 0 H ARG A 55 6.181 -2.996 12.440 1.00 0.00 H new ATOM 0 HA ARG A 55 5.574 -4.186 10.016 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.887 -4.873 9.981 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.795 -3.299 10.746 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.153 -4.273 12.288 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.637 -4.840 12.961 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.883 -6.926 11.513 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.491 -6.368 11.095 1.00 0.00 H new ATOM 0 HE ARG A 55 9.467 -6.311 13.878 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.829 -8.735 11.384 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.363 -10.082 12.396 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.150 -8.045 15.165 1.00 0.00 H new ATOM 0 HH22 ARG A 55 10.107 -9.692 14.527 1.00 0.00 H new ATOM 862 N SER A 56 5.392 -6.266 12.499 1.00 0.00 N ATOM 863 CA SER A 56 5.017 -7.623 12.878 1.00 0.00 C ATOM 864 C SER A 56 3.692 -8.026 12.231 1.00 0.00 C ATOM 865 O SER A 56 3.370 -9.211 12.145 1.00 0.00 O ATOM 866 CB SER A 56 4.913 -7.739 14.400 1.00 0.00 C ATOM 867 OG SER A 56 6.062 -8.365 14.943 1.00 0.00 O ATOM 0 H SER A 56 5.445 -5.609 13.278 1.00 0.00 H new ATOM 0 HA SER A 56 5.793 -8.300 12.521 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.795 -6.747 14.836 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.024 -8.311 14.664 1.00 0.00 H new ATOM 0 HG SER A 56 5.972 -8.426 15.917 1.00 0.00 H new ATOM 873 N VAL A 57 2.926 -7.035 11.780 1.00 0.00 N ATOM 874 CA VAL A 57 1.639 -7.293 11.146 1.00 0.00 C ATOM 875 C VAL A 57 1.789 -7.479 9.641 1.00 0.00 C ATOM 876 O VAL A 57 1.705 -8.596 9.132 1.00 0.00 O ATOM 877 CB VAL A 57 0.641 -6.147 11.412 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.684 -6.401 10.706 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.430 -5.964 12.903 1.00 0.00 C ATOM 0 H VAL A 57 3.175 -6.048 11.843 1.00 0.00 H new ATOM 0 HA VAL A 57 1.253 -8.213 11.585 1.00 0.00 H new ATOM 0 HB VAL A 57 1.063 -5.227 11.008 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.369 -5.578 10.910 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.516 -6.475 9.632 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.117 -7.333 11.070 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.277 -5.152 13.073 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.034 -6.885 13.330 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.381 -5.723 13.378 1.00 0.00 H new ATOM 889 N TRP A 58 1.996 -6.374 8.931 1.00 0.00 N ATOM 890 CA TRP A 58 2.138 -6.418 7.484 1.00 0.00 C ATOM 891 C TRP A 58 3.521 -5.943 7.044 1.00 0.00 C ATOM 892 O TRP A 58 4.060 -4.979 7.588 1.00 0.00 O ATOM 893 CB TRP A 58 1.058 -5.558 6.826 1.00 0.00 C ATOM 894 CG TRP A 58 0.725 -5.985 5.432 1.00 0.00 C ATOM 895 CD1 TRP A 58 0.264 -7.207 5.037 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.828 -5.192 4.245 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.075 -7.224 3.675 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.416 -5.996 3.167 1.00 0.00 C ATOM 899 CE3 TRP A 58 1.231 -3.878 3.991 1.00 0.00 C ATOM 900 CZ2 TRP A 58 0.394 -5.529 1.855 1.00 0.00 C ATOM 901 CZ3 TRP A 58 1.209 -3.414 2.689 1.00 0.00 C ATOM 902 CH2 TRP A 58 0.792 -4.238 1.635 1.00 0.00 C ATOM 0 H TRP A 58 2.069 -5.440 9.335 1.00 0.00 H new ATOM 0 HA TRP A 58 2.021 -7.454 7.167 1.00 0.00 H new ATOM 0 HB2 TRP A 58 0.154 -5.594 7.435 1.00 0.00 H new ATOM 0 HB3 TRP A 58 1.390 -4.520 6.810 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.075 -8.040 5.698 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.263 -8.019 3.132 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.554 -3.237 4.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.074 -6.163 1.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.518 -2.400 2.481 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.785 -3.846 0.629 1.00 0.00 H new ATOM 913 N HIS A 59 4.083 -6.625 6.050 1.00 0.00 N ATOM 914 CA HIS A 59 5.399 -6.277 5.523 1.00 0.00 C ATOM 915 C HIS A 59 6.441 -6.186 6.639 1.00 0.00 C ATOM 916 O HIS A 59 6.610 -5.133 7.254 1.00 0.00 O ATOM 917 CB HIS A 59 5.331 -4.949 4.766 1.00 0.00 C ATOM 918 CG HIS A 59 5.081 -5.111 3.298 1.00 0.00 C ATOM 919 ND1 HIS A 59 4.261 -4.269 2.577 1.00 0.00 N ATOM 920 CD2 HIS A 59 5.551 -6.023 2.414 1.00 0.00 C ATOM 921 CE1 HIS A 59 4.236 -4.657 1.314 1.00 0.00 C ATOM 922 NE2 HIS A 59 5.009 -5.718 1.190 1.00 0.00 N ATOM 0 H HIS A 59 3.646 -7.425 5.592 1.00 0.00 H new ATOM 0 HA HIS A 59 5.703 -7.069 4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.540 -4.335 5.196 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.267 -4.409 4.910 1.00 0.00 H new ATOM 0 HD1 HIS A 59 3.753 -3.471 2.959 1.00 0.00 H new ATOM 0 HD2 HIS A 59 6.226 -6.838 2.631 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.678 -4.185 0.519 1.00 0.00 H new ATOM 979 N THR A 63 10.333 -0.825 3.948 1.00 0.00 N ATOM 980 CA THR A 63 9.592 -0.207 2.853 1.00 0.00 C ATOM 981 C THR A 63 9.019 1.140 3.284 1.00 0.00 C ATOM 982 O THR A 63 7.873 1.466 2.978 1.00 0.00 O ATOM 983 CB THR A 63 8.462 -1.129 2.378 1.00 0.00 C ATOM 984 OG1 THR A 63 8.594 -2.425 2.941 1.00 0.00 O ATOM 985 CG2 THR A 63 8.410 -1.283 0.873 1.00 0.00 C ATOM 0 HA THR A 63 10.283 -0.045 2.026 1.00 0.00 H new ATOM 0 HB THR A 63 7.541 -0.650 2.711 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.448 -2.490 3.417 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.589 -1.947 0.603 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.254 -0.307 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.350 -1.705 0.518 1.00 0.00 H new ATOM 993 N VAL A 64 9.827 1.922 3.996 1.00 0.00 N ATOM 994 CA VAL A 64 9.397 3.234 4.467 1.00 0.00 C ATOM 995 C VAL A 64 8.849 4.072 3.318 1.00 0.00 C ATOM 996 O VAL A 64 7.893 4.828 3.491 1.00 0.00 O ATOM 997 CB VAL A 64 10.549 3.991 5.157 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.087 5.362 5.631 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.097 3.177 6.318 1.00 0.00 C ATOM 0 H VAL A 64 10.780 1.670 4.258 1.00 0.00 H new ATOM 0 HA VAL A 64 8.605 3.070 5.197 1.00 0.00 H new ATOM 0 HB VAL A 64 11.348 4.137 4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.916 5.878 6.115 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.745 5.946 4.777 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.269 5.245 6.341 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.910 3.725 6.795 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.304 2.999 7.044 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.471 2.222 5.948 1.00 0.00 H new ATOM 1009 N SER A 65 9.447 3.921 2.141 1.00 0.00 N ATOM 1010 CA SER A 65 8.999 4.655 0.964 1.00 0.00 C ATOM 1011 C SER A 65 7.556 4.291 0.652 1.00 0.00 C ATOM 1012 O SER A 65 6.706 5.163 0.457 1.00 0.00 O ATOM 1013 CB SER A 65 9.894 4.342 -0.237 1.00 0.00 C ATOM 1014 OG SER A 65 9.943 5.435 -1.136 1.00 0.00 O ATOM 0 H SER A 65 10.239 3.300 1.977 1.00 0.00 H new ATOM 0 HA SER A 65 9.063 5.723 1.170 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.901 4.106 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.518 3.459 -0.754 1.00 0.00 H new ATOM 0 HG SER A 65 10.523 5.210 -1.893 1.00 0.00 H new ATOM 1020 N GLN A 66 7.283 2.992 0.633 1.00 0.00 N ATOM 1021 CA GLN A 66 5.938 2.499 0.375 1.00 0.00 C ATOM 1022 C GLN A 66 4.981 3.025 1.436 1.00 0.00 C ATOM 1023 O GLN A 66 3.806 3.272 1.165 1.00 0.00 O ATOM 1024 CB GLN A 66 5.923 0.970 0.361 1.00 0.00 C ATOM 1025 CG GLN A 66 4.923 0.382 -0.621 1.00 0.00 C ATOM 1026 CD GLN A 66 4.873 -1.133 -0.564 1.00 0.00 C ATOM 1027 OE1 GLN A 66 5.190 -1.740 0.459 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.475 -1.752 -1.670 1.00 0.00 N ATOM 0 H GLN A 66 7.977 2.261 0.793 1.00 0.00 H new ATOM 0 HA GLN A 66 5.615 2.856 -0.603 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.920 0.607 0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.692 0.608 1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.932 0.783 -0.409 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.184 0.696 -1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.222 -1.209 -2.495 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.423 -2.770 -1.694 1.00 0.00 H new ATOM 1037 N LEU A 67 5.502 3.197 2.648 1.00 0.00 N ATOM 1038 CA LEU A 67 4.705 3.699 3.758 1.00 0.00 C ATOM 1039 C LEU A 67 4.195 5.096 3.454 1.00 0.00 C ATOM 1040 O LEU A 67 3.002 5.372 3.558 1.00 0.00 O ATOM 1041 CB LEU A 67 5.553 3.717 5.039 1.00 0.00 C ATOM 1042 CG LEU A 67 4.785 3.836 6.360 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.710 4.907 6.279 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.180 2.497 6.748 1.00 0.00 C ATOM 0 H LEU A 67 6.474 2.995 2.884 1.00 0.00 H new ATOM 0 HA LEU A 67 3.849 3.040 3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.146 2.803 5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.253 4.550 4.974 1.00 0.00 H new ATOM 0 HG LEU A 67 5.493 4.134 7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.183 4.967 7.231 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.171 5.870 6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.003 4.654 5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.639 2.601 7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.493 2.169 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.974 1.760 6.866 1.00 0.00 H new ATOM 1056 N TYR A 68 5.105 5.969 3.058 1.00 0.00 N ATOM 1057 CA TYR A 68 4.744 7.334 2.720 1.00 0.00 C ATOM 1058 C TYR A 68 3.778 7.337 1.542 1.00 0.00 C ATOM 1059 O TYR A 68 2.959 8.244 1.395 1.00 0.00 O ATOM 1060 CB TYR A 68 5.996 8.148 2.388 1.00 0.00 C ATOM 1061 CG TYR A 68 6.801 8.560 3.606 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.749 7.827 4.788 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.617 9.684 3.570 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.484 8.205 5.895 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.355 10.067 4.672 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.286 9.325 5.832 1.00 0.00 C ATOM 1067 OH TYR A 68 9.020 9.704 6.932 1.00 0.00 O ATOM 0 H TYR A 68 6.098 5.757 2.963 1.00 0.00 H new ATOM 0 HA TYR A 68 4.254 7.794 3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.633 7.563 1.725 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.701 9.043 1.840 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.124 6.948 4.841 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.675 10.268 2.664 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.431 7.626 6.805 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.984 10.944 4.626 1.00 0.00 H new ATOM 0 HH TYR A 68 9.532 10.512 6.721 1.00 0.00 H new ATOM 1077 N ASP A 69 3.886 6.310 0.706 1.00 0.00 N ATOM 1078 CA ASP A 69 3.032 6.178 -0.463 1.00 0.00 C ATOM 1079 C ASP A 69 1.577 5.954 -0.075 1.00 0.00 C ATOM 1080 O ASP A 69 0.682 6.640 -0.573 1.00 0.00 O ATOM 1081 CB ASP A 69 3.515 5.022 -1.338 1.00 0.00 C ATOM 1082 CG ASP A 69 2.849 5.008 -2.701 1.00 0.00 C ATOM 1083 OD1 ASP A 69 1.686 4.563 -2.787 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.492 5.441 -3.680 1.00 0.00 O ATOM 0 H ASP A 69 4.561 5.554 0.820 1.00 0.00 H new ATOM 0 HA ASP A 69 3.092 7.112 -1.022 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.595 5.094 -1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 69 3.316 4.078 -0.830 1.00 0.00 H new ATOM 1089 N HIS A 70 1.337 4.999 0.814 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.026 4.717 1.243 1.00 0.00 C ATOM 1091 C HIS A 70 -0.490 5.722 2.288 1.00 0.00 C ATOM 1092 O HIS A 70 -1.687 5.883 2.515 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.173 3.279 1.746 1.00 0.00 C ATOM 1094 CG HIS A 70 0.685 2.932 2.912 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.474 1.805 2.942 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.861 3.547 4.103 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.099 1.739 4.100 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.743 2.784 4.824 1.00 0.00 N ATOM 0 H HIS A 70 2.054 4.416 1.245 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.673 4.821 0.372 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.215 3.109 2.017 1.00 0.00 H new ATOM 0 HB3 HIS A 70 0.059 2.598 0.927 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.561 1.126 2.186 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.395 4.466 4.426 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.785 0.963 4.405 1.00 0.00 H new ATOM 1107 N TRP A 71 0.460 6.430 2.894 1.00 0.00 N ATOM 1108 CA TRP A 71 0.127 7.448 3.879 1.00 0.00 C ATOM 1109 C TRP A 71 -0.194 8.757 3.162 1.00 0.00 C ATOM 1110 O TRP A 71 -0.995 9.561 3.637 1.00 0.00 O ATOM 1111 CB TRP A 71 1.280 7.657 4.865 1.00 0.00 C ATOM 1112 CG TRP A 71 0.871 7.577 6.310 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.669 7.218 7.357 1.00 0.00 C ATOM 1114 CD2 TRP A 71 -0.422 7.860 6.871 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.959 7.258 8.531 1.00 0.00 N ATOM 1116 CE2 TRP A 71 -0.326 7.648 8.261 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -1.650 8.272 6.340 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -1.405 7.834 9.120 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -2.720 8.453 7.196 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -2.591 8.235 8.572 1.00 0.00 C ATOM 0 H TRP A 71 1.459 6.317 2.720 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.743 7.116 4.446 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.049 6.908 4.674 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.731 8.632 4.679 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.710 6.942 7.274 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.328 7.034 9.455 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.759 8.445 5.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.308 7.667 10.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -3.672 8.768 6.796 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -3.446 8.387 9.214 1.00 0.00 H new ATOM 1131 N ARG A 72 0.433 8.958 2.001 1.00 0.00 N ATOM 1132 CA ARG A 72 0.204 10.159 1.212 1.00 0.00 C ATOM 1133 C ARG A 72 -1.102 10.036 0.435 1.00 0.00 C ATOM 1134 O ARG A 72 -1.801 11.023 0.213 1.00 0.00 O ATOM 1135 CB ARG A 72 1.367 10.396 0.248 1.00 0.00 C ATOM 1136 CG ARG A 72 1.311 11.743 -0.455 1.00 0.00 C ATOM 1137 CD ARG A 72 2.683 12.172 -0.948 1.00 0.00 C ATOM 1138 NE ARG A 72 2.928 11.745 -2.325 1.00 0.00 N ATOM 1139 CZ ARG A 72 2.431 12.367 -3.392 1.00 0.00 C ATOM 1140 NH1 ARG A 72 1.662 13.439 -3.247 1.00 0.00 N ATOM 1141 NH2 ARG A 72 2.702 11.914 -4.607 1.00 0.00 N ATOM 0 H ARG A 72 1.100 8.304 1.592 1.00 0.00 H new ATOM 0 HA ARG A 72 0.134 11.010 1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.305 10.322 0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.374 9.605 -0.501 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.622 11.686 -1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.917 12.495 0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.768 13.257 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.450 11.753 -0.296 1.00 0.00 H new ATOM 0 HE ARG A 72 3.513 10.923 -2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.449 13.791 -2.314 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.285 13.911 -4.069 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.291 11.089 -4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.322 12.390 -5.425 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.423 8.811 0.031 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.647 8.571 -0.712 1.00 0.00 C ATOM 1157 C GLY A 73 -3.866 8.498 0.188 1.00 0.00 C ATOM 1158 O GLY A 73 -4.944 8.960 -0.182 1.00 0.00 O ATOM 0 H GLY A 73 -0.857 7.980 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.786 9.367 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.554 7.639 -1.269 1.00 0.00 H new ATOM 1162 N THR A 74 -3.697 7.914 1.371 1.00 0.00 N ATOM 1163 CA THR A 74 -4.799 7.784 2.321 1.00 0.00 C ATOM 1164 C THR A 74 -5.118 9.124 2.975 1.00 0.00 C ATOM 1165 O THR A 74 -6.278 9.531 3.045 1.00 0.00 O ATOM 1166 CB THR A 74 -4.460 6.750 3.396 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.234 7.069 4.031 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.344 5.341 2.856 1.00 0.00 C ATOM 0 H THR A 74 -2.811 7.525 1.694 1.00 0.00 H new ATOM 0 HA THR A 74 -5.678 7.450 1.769 1.00 0.00 H new ATOM 0 HB THR A 74 -5.290 6.785 4.101 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.571 6.375 3.830 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.102 4.658 3.670 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.291 5.046 2.404 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.555 5.303 2.104 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.082 9.807 3.455 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.255 11.101 4.107 1.00 0.00 C ATOM 1178 C LEU A 75 -4.943 12.095 3.175 1.00 0.00 C ATOM 1179 O LEU A 75 -5.840 12.831 3.591 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.901 11.656 4.552 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.958 13.020 5.246 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -2.091 13.023 6.497 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.521 14.123 4.291 1.00 0.00 C ATOM 0 H LEU A 75 -3.115 9.486 3.405 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.887 10.955 4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.436 10.940 5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.253 11.736 3.679 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.989 13.210 5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -2.145 14.001 6.975 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -2.448 12.260 7.189 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -1.058 12.810 6.224 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.568 15.085 4.801 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -1.499 13.936 3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -3.183 14.138 3.425 1.00 0.00 H new