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 66 GLN :FLIP amide:sc= -0.814 F(o=-10,f=-9.4) USER MOD Set 1.2: A 70 HIS : no HE2:sc= -8.59! C(o=-9.4!,f=-12!) USER MOD Set 2.1: A 45 GLN : amide:sc= -0.0244 X(o=-1.3,f=-0.83) USER MOD Set 2.2: A 48 GLN : amide:sc= -1.26 X(o=-1.3,f=-0.83) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc=-0.000488 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.022) USER MOD Single : A 49 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.37) USER MOD Single : A 51 TYR OH : rot 180:sc= -0.0599 USER MOD Single : A 52 TYR OH : rot -140:sc= -0.745 USER MOD Single : A 54 TYR OH : rot -130:sc= 0.0835 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 63 THR OG1 : rot 48:sc= 0.528 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot -82:sc= -0.195 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.546 -3.149 4.880 1.00 0.00 N ATOM 379 CA ALA A 27 -6.762 -1.935 5.647 1.00 0.00 C ATOM 380 C ALA A 27 -6.149 -2.078 7.036 1.00 0.00 C ATOM 381 O ALA A 27 -5.796 -1.084 7.670 1.00 0.00 O ATOM 382 CB ALA A 27 -8.247 -1.629 5.756 1.00 0.00 C ATOM 0 HA ALA A 27 -6.277 -1.107 5.130 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.389 -0.716 6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.665 -1.495 4.758 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.753 -2.456 6.254 1.00 0.00 H new ATOM 388 N SER A 28 -6.020 -3.324 7.509 1.00 0.00 N ATOM 389 CA SER A 28 -5.441 -3.576 8.826 1.00 0.00 C ATOM 390 C SER A 28 -4.108 -2.855 8.977 1.00 0.00 C ATOM 391 O SER A 28 -3.808 -2.292 10.030 1.00 0.00 O ATOM 392 CB SER A 28 -5.248 -5.077 9.050 1.00 0.00 C ATOM 393 OG SER A 28 -6.376 -5.647 9.694 1.00 0.00 O ATOM 0 H SER A 28 -6.306 -4.162 7.003 1.00 0.00 H new ATOM 0 HA SER A 28 -6.133 -3.193 9.576 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.083 -5.572 8.093 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.357 -5.246 9.654 1.00 0.00 H new ATOM 0 HG SER A 28 -6.228 -6.607 9.824 1.00 0.00 H new ATOM 399 N GLU A 29 -3.315 -2.872 7.913 1.00 0.00 N ATOM 400 CA GLU A 29 -2.014 -2.213 7.920 1.00 0.00 C ATOM 401 C GLU A 29 -2.175 -0.706 8.113 1.00 0.00 C ATOM 402 O GLU A 29 -1.557 -0.113 9.001 1.00 0.00 O ATOM 403 CB GLU A 29 -1.258 -2.501 6.621 1.00 0.00 C ATOM 404 CG GLU A 29 -2.068 -2.228 5.364 1.00 0.00 C ATOM 405 CD GLU A 29 -1.748 -0.882 4.746 1.00 0.00 C ATOM 406 OE1 GLU A 29 -0.551 -0.537 4.660 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.696 -0.172 4.346 1.00 0.00 O ATOM 0 H GLU A 29 -3.549 -3.334 7.035 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.436 -2.610 8.755 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.353 -1.895 6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.943 -3.544 6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.875 -3.014 4.634 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.130 -2.270 5.604 1.00 0.00 H new ATOM 414 N ASP A 30 -3.013 -0.094 7.283 1.00 0.00 N ATOM 415 CA ASP A 30 -3.258 1.341 7.366 1.00 0.00 C ATOM 416 C ASP A 30 -3.797 1.714 8.742 1.00 0.00 C ATOM 417 O ASP A 30 -3.511 2.792 9.260 1.00 0.00 O ATOM 418 CB ASP A 30 -4.244 1.777 6.278 1.00 0.00 C ATOM 419 CG ASP A 30 -3.560 2.509 5.140 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.878 3.519 5.411 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.708 2.073 3.979 1.00 0.00 O ATOM 0 H ASP A 30 -3.534 -0.569 6.546 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.312 1.860 7.211 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.759 0.900 5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.004 2.423 6.718 1.00 0.00 H new ATOM 426 N GLU A 31 -4.575 0.811 9.330 1.00 0.00 N ATOM 427 CA GLU A 31 -5.149 1.044 10.649 1.00 0.00 C ATOM 428 C GLU A 31 -4.063 0.998 11.717 1.00 0.00 C ATOM 429 O GLU A 31 -4.154 1.677 12.741 1.00 0.00 O ATOM 430 CB GLU A 31 -6.229 0.005 10.953 1.00 0.00 C ATOM 431 CG GLU A 31 -7.450 0.118 10.055 1.00 0.00 C ATOM 432 CD GLU A 31 -8.428 -1.025 10.256 1.00 0.00 C ATOM 433 OE1 GLU A 31 -9.253 -0.942 11.190 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.368 -2.001 9.478 1.00 0.00 O ATOM 0 H GLU A 31 -4.822 -0.087 8.914 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.605 2.034 10.655 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.802 -0.992 10.848 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.541 0.111 11.992 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.956 1.063 10.252 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.130 0.139 9.013 1.00 0.00 H new ATOM 441 N ALA A 32 -3.032 0.199 11.471 1.00 0.00 N ATOM 442 CA ALA A 32 -1.927 0.075 12.409 1.00 0.00 C ATOM 443 C ALA A 32 -1.098 1.349 12.429 1.00 0.00 C ATOM 444 O ALA A 32 -0.627 1.782 13.481 1.00 0.00 O ATOM 445 CB ALA A 32 -1.059 -1.124 12.055 1.00 0.00 C ATOM 0 H ALA A 32 -2.939 -0.371 10.631 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.338 -0.081 13.406 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.237 -1.201 12.767 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.660 -2.033 12.094 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.657 -0.998 11.050 1.00 0.00 H new ATOM 451 N ILE A 33 -0.930 1.956 11.258 1.00 0.00 N ATOM 452 CA ILE A 33 -0.163 3.192 11.151 1.00 0.00 C ATOM 453 C ILE A 33 -0.872 4.324 11.868 1.00 0.00 C ATOM 454 O ILE A 33 -0.268 5.054 12.656 1.00 0.00 O ATOM 455 CB ILE A 33 0.059 3.615 9.688 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.445 2.407 8.834 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.124 4.695 9.619 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.872 2.767 7.425 1.00 0.00 C ATOM 0 H ILE A 33 -1.312 1.615 10.376 1.00 0.00 H new ATOM 0 HA ILE A 33 0.805 2.994 11.612 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.871 4.021 9.290 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.258 1.871 9.325 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.402 1.723 8.784 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.276 4.990 8.581 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.803 5.560 10.199 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.059 4.311 10.028 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.131 1.859 6.880 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.053 3.275 6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.740 3.426 7.465 1.00 0.00 H new ATOM 470 N ILE A 34 -2.159 4.470 11.588 1.00 0.00 N ATOM 471 CA ILE A 34 -2.954 5.517 12.204 1.00 0.00 C ATOM 472 C ILE A 34 -2.943 5.377 13.722 1.00 0.00 C ATOM 473 O ILE A 34 -2.884 6.371 14.448 1.00 0.00 O ATOM 474 CB ILE A 34 -4.408 5.501 11.690 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.250 6.567 12.403 1.00 0.00 C ATOM 476 CG2 ILE A 34 -5.014 4.122 11.880 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.888 7.562 11.458 1.00 0.00 C ATOM 0 H ILE A 34 -2.673 3.875 10.938 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.505 6.471 11.928 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.402 5.735 10.625 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.031 6.075 12.982 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.619 7.104 13.111 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.041 4.122 11.514 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.430 3.388 11.324 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.007 3.864 12.939 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.468 8.286 12.030 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.111 8.081 10.897 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.545 7.036 10.765 1.00 0.00 H new ATOM 489 N LYS A 35 -2.985 4.137 14.196 1.00 0.00 N ATOM 490 CA LYS A 35 -2.966 3.873 15.629 1.00 0.00 C ATOM 491 C LYS A 35 -1.596 4.204 16.204 1.00 0.00 C ATOM 492 O LYS A 35 -1.479 4.687 17.331 1.00 0.00 O ATOM 493 CB LYS A 35 -3.314 2.409 15.908 1.00 0.00 C ATOM 494 CG LYS A 35 -3.833 2.165 17.314 1.00 0.00 C ATOM 495 CD LYS A 35 -5.282 2.603 17.456 1.00 0.00 C ATOM 496 CE LYS A 35 -6.030 1.738 18.457 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.088 2.370 19.804 1.00 0.00 N ATOM 0 H LYS A 35 -3.032 3.302 13.612 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.713 4.505 16.109 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.065 2.080 15.190 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.427 1.796 15.745 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.746 1.106 17.556 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.216 2.707 18.030 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.319 3.645 17.775 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.776 2.549 16.486 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.043 1.559 18.096 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.542 0.766 18.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.606 1.748 20.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.122 2.518 20.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.576 3.286 19.737 1.00 0.00 H new ATOM 511 N GLY A 36 -0.558 3.948 15.413 1.00 0.00 N ATOM 512 CA GLY A 36 0.795 4.232 15.846 1.00 0.00 C ATOM 513 C GLY A 36 1.097 5.716 15.839 1.00 0.00 C ATOM 514 O GLY A 36 1.803 6.220 16.712 1.00 0.00 O ATOM 0 H GLY A 36 -0.632 3.548 14.478 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.944 3.837 16.851 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.500 3.716 15.194 1.00 0.00 H new ATOM 518 N LEU A 37 0.555 6.419 14.850 1.00 0.00 N ATOM 519 CA LEU A 37 0.765 7.856 14.728 1.00 0.00 C ATOM 520 C LEU A 37 -0.028 8.613 15.790 1.00 0.00 C ATOM 521 O LEU A 37 0.353 9.712 16.195 1.00 0.00 O ATOM 522 CB LEU A 37 0.360 8.333 13.331 1.00 0.00 C ATOM 523 CG LEU A 37 1.519 8.536 12.354 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.337 7.260 12.221 1.00 0.00 C ATOM 525 CD2 LEU A 37 0.999 8.981 10.996 1.00 0.00 C ATOM 0 H LEU A 37 -0.033 6.016 14.121 1.00 0.00 H new ATOM 0 HA LEU A 37 1.825 8.060 14.880 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.333 7.608 12.903 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.182 9.274 13.428 1.00 0.00 H new ATOM 0 HG LEU A 37 2.167 9.319 12.748 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.157 7.425 11.522 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.741 6.984 13.195 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.700 6.456 11.851 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.837 9.121 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.328 8.221 10.596 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.458 9.921 11.104 1.00 0.00 H new ATOM 537 N ALA A 38 -1.131 8.020 16.238 1.00 0.00 N ATOM 538 CA ALA A 38 -1.972 8.645 17.251 1.00 0.00 C ATOM 539 C ALA A 38 -1.443 8.376 18.658 1.00 0.00 C ATOM 540 O ALA A 38 -1.754 9.108 19.597 1.00 0.00 O ATOM 541 CB ALA A 38 -3.406 8.152 17.122 1.00 0.00 C ATOM 0 H ALA A 38 -1.462 7.110 15.916 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.950 9.722 17.087 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.024 8.626 17.884 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.790 8.405 16.134 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.432 7.070 17.255 1.00 0.00 H new ATOM 547 N ARG A 39 -0.644 7.322 18.798 1.00 0.00 N ATOM 548 CA ARG A 39 -0.078 6.963 20.095 1.00 0.00 C ATOM 549 C ARG A 39 1.407 7.288 20.155 1.00 0.00 C ATOM 550 O ARG A 39 1.860 8.024 21.033 1.00 0.00 O ATOM 551 CB ARG A 39 -0.302 5.475 20.378 1.00 0.00 C ATOM 552 CG ARG A 39 -0.801 5.193 21.787 1.00 0.00 C ATOM 553 CD ARG A 39 -2.319 5.234 21.856 1.00 0.00 C ATOM 554 NE ARG A 39 -2.816 4.875 23.183 1.00 0.00 N ATOM 555 CZ ARG A 39 -2.759 5.683 24.240 1.00 0.00 C ATOM 556 NH1 ARG A 39 -2.229 6.895 24.131 1.00 0.00 N ATOM 557 NH2 ARG A 39 -3.237 5.278 25.409 1.00 0.00 N ATOM 0 H ARG A 39 -0.375 6.704 18.033 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.586 7.552 20.858 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.022 5.081 19.661 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.633 4.938 20.218 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.447 4.214 22.111 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.384 5.927 22.476 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.667 6.234 21.597 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.734 4.550 21.116 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.231 3.951 23.307 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.862 7.212 23.234 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.188 7.509 24.945 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.648 4.349 25.498 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.194 5.896 26.219 1.00 0.00 H new ATOM 571 N PHE A 40 2.156 6.735 19.217 1.00 0.00 N ATOM 572 CA PHE A 40 3.593 6.956 19.154 1.00 0.00 C ATOM 573 C PHE A 40 3.913 8.244 18.403 1.00 0.00 C ATOM 574 O PHE A 40 3.611 8.373 17.218 1.00 0.00 O ATOM 575 CB PHE A 40 4.273 5.773 18.472 1.00 0.00 C ATOM 576 CG PHE A 40 4.459 4.586 19.373 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.383 3.776 19.702 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.707 4.280 19.890 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.550 2.684 20.531 1.00 0.00 C ATOM 580 CE2 PHE A 40 5.879 3.189 20.720 1.00 0.00 C ATOM 581 CZ PHE A 40 4.799 2.390 21.041 1.00 0.00 C ATOM 0 H PHE A 40 1.792 6.126 18.484 1.00 0.00 H new ATOM 0 HA PHE A 40 3.970 7.050 20.172 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.681 5.473 17.607 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.246 6.090 18.097 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.404 4.001 19.306 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.555 4.901 19.642 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.704 2.060 20.780 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.857 2.961 21.117 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.931 1.537 21.690 1.00 0.00 H new ATOM 591 N THR A 41 4.523 9.196 19.103 1.00 0.00 N ATOM 592 CA THR A 41 4.882 10.474 18.502 1.00 0.00 C ATOM 593 C THR A 41 5.738 11.302 19.457 1.00 0.00 C ATOM 594 O THR A 41 5.226 12.149 20.190 1.00 0.00 O ATOM 595 CB THR A 41 3.622 11.255 18.121 1.00 0.00 C ATOM 596 OG1 THR A 41 2.542 10.906 18.967 1.00 0.00 O ATOM 597 CG2 THR A 41 3.182 11.021 16.692 1.00 0.00 C ATOM 0 H THR A 41 4.778 9.106 20.086 1.00 0.00 H new ATOM 0 HA THR A 41 5.463 10.274 17.602 1.00 0.00 H new ATOM 0 HB THR A 41 3.888 12.306 18.234 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.746 11.416 18.709 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.284 11.604 16.488 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.976 11.328 16.012 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.968 9.962 16.546 1.00 0.00 H new ATOM 605 N LYS A 42 7.043 11.052 19.443 1.00 0.00 N ATOM 606 CA LYS A 42 7.968 11.775 20.308 1.00 0.00 C ATOM 607 C LYS A 42 9.263 12.103 19.570 1.00 0.00 C ATOM 608 O LYS A 42 10.335 12.154 20.171 1.00 0.00 O ATOM 609 CB LYS A 42 8.277 10.951 21.559 1.00 0.00 C ATOM 610 CG LYS A 42 7.035 10.456 22.282 1.00 0.00 C ATOM 611 CD LYS A 42 6.698 9.026 21.894 1.00 0.00 C ATOM 612 CE LYS A 42 5.416 8.555 22.563 1.00 0.00 C ATOM 613 NZ LYS A 42 5.693 7.767 23.796 1.00 0.00 N ATOM 0 H LYS A 42 7.484 10.355 18.843 1.00 0.00 H new ATOM 0 HA LYS A 42 7.493 12.710 20.603 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.890 10.094 21.278 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.870 11.556 22.245 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.192 10.515 23.359 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.192 11.106 22.047 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.591 8.957 20.811 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.520 8.368 22.176 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.799 9.418 22.814 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.843 7.946 21.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.795 7.464 24.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.261 6.930 23.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.217 8.356 24.474 1.00 0.00 H new ATOM 627 N GLY A 43 9.154 12.325 18.264 1.00 0.00 N ATOM 628 CA GLY A 43 10.323 12.645 17.466 1.00 0.00 C ATOM 629 C GLY A 43 9.974 13.406 16.203 1.00 0.00 C ATOM 630 O GLY A 43 8.817 13.770 15.989 1.00 0.00 O ATOM 0 H GLY A 43 8.277 12.289 17.744 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.015 13.238 18.064 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.840 11.723 17.200 1.00 0.00 H new ATOM 634 N GLN A 44 10.976 13.648 15.365 1.00 0.00 N ATOM 635 CA GLN A 44 10.769 14.371 14.115 1.00 0.00 C ATOM 636 C GLN A 44 10.205 13.446 13.040 1.00 0.00 C ATOM 637 O GLN A 44 9.248 13.793 12.348 1.00 0.00 O ATOM 638 CB GLN A 44 12.084 14.987 13.634 1.00 0.00 C ATOM 639 CG GLN A 44 11.929 16.396 13.082 1.00 0.00 C ATOM 640 CD GLN A 44 13.019 17.336 13.564 1.00 0.00 C ATOM 641 OE1 GLN A 44 13.710 17.965 12.762 1.00 0.00 O ATOM 642 NE2 GLN A 44 13.176 17.434 14.879 1.00 0.00 N ATOM 0 H GLN A 44 11.939 13.354 15.528 1.00 0.00 H new ATOM 0 HA GLN A 44 10.049 15.168 14.300 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.792 15.006 14.463 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.514 14.348 12.862 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.942 16.359 11.993 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.957 16.792 13.376 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.580 16.893 15.506 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.893 18.050 15.263 1.00 0.00 H new ATOM 651 N GLN A 45 10.802 12.266 12.909 1.00 0.00 N ATOM 652 CA GLN A 45 10.359 11.289 11.922 1.00 0.00 C ATOM 653 C GLN A 45 9.844 10.026 12.604 1.00 0.00 C ATOM 654 O GLN A 45 10.484 8.975 12.555 1.00 0.00 O ATOM 655 CB GLN A 45 11.503 10.941 10.967 1.00 0.00 C ATOM 656 CG GLN A 45 11.597 11.870 9.768 1.00 0.00 C ATOM 657 CD GLN A 45 13.030 12.219 9.413 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.945 11.419 9.616 1.00 0.00 O ATOM 659 NE2 GLN A 45 13.232 13.418 8.881 1.00 0.00 N ATOM 0 H GLN A 45 11.595 11.963 13.475 1.00 0.00 H new ATOM 0 HA GLN A 45 9.543 11.730 11.350 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.445 10.972 11.515 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.373 9.918 10.614 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.118 11.399 8.910 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.045 12.786 9.978 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.444 14.048 8.731 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.175 13.709 8.622 1.00 0.00 H new ATOM 668 N ARG A 46 8.685 10.138 13.242 1.00 0.00 N ATOM 669 CA ARG A 46 8.082 9.007 13.938 1.00 0.00 C ATOM 670 C ARG A 46 7.441 8.033 12.952 1.00 0.00 C ATOM 671 O ARG A 46 7.273 6.853 13.255 1.00 0.00 O ATOM 672 CB ARG A 46 7.034 9.497 14.939 1.00 0.00 C ATOM 673 CG ARG A 46 6.620 8.439 15.949 1.00 0.00 C ATOM 674 CD ARG A 46 7.502 8.471 17.189 1.00 0.00 C ATOM 675 NE ARG A 46 8.311 7.262 17.317 1.00 0.00 N ATOM 676 CZ ARG A 46 9.358 7.153 18.131 1.00 0.00 C ATOM 677 NH1 ARG A 46 9.727 8.178 18.889 1.00 0.00 N ATOM 678 NH2 ARG A 46 10.039 6.017 18.186 1.00 0.00 N ATOM 0 H ARG A 46 8.143 11.001 13.292 1.00 0.00 H new ATOM 0 HA ARG A 46 8.873 8.483 14.474 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.428 10.362 15.472 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.152 9.833 14.394 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.581 8.597 16.237 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.676 7.453 15.487 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.156 9.342 17.146 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.878 8.585 18.075 1.00 0.00 H new ATOM 0 HE ARG A 46 8.059 6.453 16.749 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.207 9.055 18.849 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.530 8.089 19.511 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.760 5.227 17.604 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.842 5.933 18.810 1.00 0.00 H new ATOM 692 N PHE A 47 7.078 8.533 11.775 1.00 0.00 N ATOM 693 CA PHE A 47 6.449 7.704 10.751 1.00 0.00 C ATOM 694 C PHE A 47 7.285 6.463 10.443 1.00 0.00 C ATOM 695 O PHE A 47 6.761 5.353 10.370 1.00 0.00 O ATOM 696 CB PHE A 47 6.235 8.515 9.472 1.00 0.00 C ATOM 697 CG PHE A 47 5.310 9.685 9.652 1.00 0.00 C ATOM 698 CD1 PHE A 47 5.797 10.910 10.080 1.00 0.00 C ATOM 699 CD2 PHE A 47 3.955 9.561 9.390 1.00 0.00 C ATOM 700 CE1 PHE A 47 4.948 11.988 10.245 1.00 0.00 C ATOM 701 CE2 PHE A 47 3.102 10.635 9.553 1.00 0.00 C ATOM 702 CZ PHE A 47 3.600 11.851 9.981 1.00 0.00 C ATOM 0 H PHE A 47 7.208 9.508 11.506 1.00 0.00 H new ATOM 0 HA PHE A 47 5.485 7.375 11.138 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.199 8.876 9.115 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.833 7.860 8.699 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.851 11.023 10.287 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.561 8.613 9.054 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.339 12.937 10.580 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.048 10.525 9.346 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.936 12.693 10.109 1.00 0.00 H new ATOM 712 N GLN A 48 8.586 6.659 10.255 1.00 0.00 N ATOM 713 CA GLN A 48 9.484 5.551 9.949 1.00 0.00 C ATOM 714 C GLN A 48 9.673 4.638 11.160 1.00 0.00 C ATOM 715 O GLN A 48 9.593 3.415 11.045 1.00 0.00 O ATOM 716 CB GLN A 48 10.842 6.077 9.474 1.00 0.00 C ATOM 717 CG GLN A 48 11.529 6.988 10.477 1.00 0.00 C ATOM 718 CD GLN A 48 12.860 7.511 9.974 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.416 6.993 9.004 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.378 8.541 10.630 1.00 0.00 N ATOM 0 H GLN A 48 9.041 7.570 10.309 1.00 0.00 H new ATOM 0 HA GLN A 48 9.028 4.967 9.150 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.494 5.231 9.259 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.705 6.619 8.539 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.875 7.830 10.705 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.685 6.444 11.409 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.883 8.939 11.428 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.272 8.935 10.336 1.00 0.00 H new ATOM 729 N GLN A 49 9.922 5.240 12.320 1.00 0.00 N ATOM 730 CA GLN A 49 10.121 4.475 13.547 1.00 0.00 C ATOM 731 C GLN A 49 8.907 3.597 13.835 1.00 0.00 C ATOM 732 O GLN A 49 9.035 2.393 14.067 1.00 0.00 O ATOM 733 CB GLN A 49 10.385 5.415 14.725 1.00 0.00 C ATOM 734 CG GLN A 49 11.630 5.061 15.520 1.00 0.00 C ATOM 735 CD GLN A 49 12.408 6.284 15.962 1.00 0.00 C ATOM 736 OE1 GLN A 49 12.642 7.204 15.176 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.816 6.302 17.226 1.00 0.00 N ATOM 0 H GLN A 49 9.991 6.251 12.436 1.00 0.00 H new ATOM 0 HA GLN A 49 10.990 3.831 13.412 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.481 6.434 14.351 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.522 5.400 15.391 1.00 0.00 H new ATOM 0 HG2 GLN A 49 11.343 4.481 16.397 1.00 0.00 H new ATOM 0 HG3 GLN A 49 12.275 4.425 14.914 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.600 5.519 17.843 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.345 7.099 17.580 1.00 0.00 H new ATOM 746 N ILE A 50 7.728 4.207 13.805 1.00 0.00 N ATOM 747 CA ILE A 50 6.491 3.482 14.050 1.00 0.00 C ATOM 748 C ILE A 50 6.310 2.377 13.014 1.00 0.00 C ATOM 749 O ILE A 50 5.836 1.285 13.329 1.00 0.00 O ATOM 750 CB ILE A 50 5.265 4.429 14.038 1.00 0.00 C ATOM 751 CG1 ILE A 50 4.047 3.739 14.659 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.953 4.908 12.626 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.489 2.606 13.825 1.00 0.00 C ATOM 0 H ILE A 50 7.604 5.201 13.613 1.00 0.00 H new ATOM 0 HA ILE A 50 6.560 3.035 15.042 1.00 0.00 H new ATOM 0 HB ILE A 50 5.510 5.304 14.640 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.322 3.353 15.640 1.00 0.00 H new ATOM 0 HG13 ILE A 50 3.264 4.480 14.817 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.088 5.571 12.649 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.812 5.447 12.226 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.735 4.050 11.990 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.629 2.170 14.333 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.180 2.988 12.852 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.255 1.843 13.688 1.00 0.00 H new ATOM 765 N TYR A 51 6.702 2.669 11.776 1.00 0.00 N ATOM 766 CA TYR A 51 6.595 1.699 10.692 1.00 0.00 C ATOM 767 C TYR A 51 7.296 0.400 11.063 1.00 0.00 C ATOM 768 O TYR A 51 6.755 -0.690 10.870 1.00 0.00 O ATOM 769 CB TYR A 51 7.195 2.264 9.402 1.00 0.00 C ATOM 770 CG TYR A 51 7.089 1.322 8.225 1.00 0.00 C ATOM 771 CD1 TYR A 51 8.044 0.336 8.013 1.00 0.00 C ATOM 772 CD2 TYR A 51 6.035 1.418 7.326 1.00 0.00 C ATOM 773 CE1 TYR A 51 7.952 -0.528 6.938 1.00 0.00 C ATOM 774 CE2 TYR A 51 5.934 0.556 6.250 1.00 0.00 C ATOM 775 CZ TYR A 51 6.896 -0.415 6.060 1.00 0.00 C ATOM 776 OH TYR A 51 6.798 -1.272 4.989 1.00 0.00 O ATOM 0 H TYR A 51 7.096 3.568 11.500 1.00 0.00 H new ATOM 0 HA TYR A 51 5.537 1.493 10.527 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.692 3.199 9.156 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.245 2.503 9.573 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.872 0.243 8.700 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.282 2.179 7.470 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.704 -1.288 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.106 0.642 5.562 1.00 0.00 H new ATOM 0 HH TYR A 51 5.995 -1.057 4.470 1.00 0.00 H new ATOM 786 N TYR A 52 8.500 0.527 11.603 1.00 0.00 N ATOM 787 CA TYR A 52 9.281 -0.632 12.012 1.00 0.00 C ATOM 788 C TYR A 52 8.635 -1.325 13.207 1.00 0.00 C ATOM 789 O TYR A 52 8.700 -2.547 13.342 1.00 0.00 O ATOM 790 CB TYR A 52 10.709 -0.214 12.366 1.00 0.00 C ATOM 791 CG TYR A 52 11.625 -0.101 11.169 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.406 0.860 10.189 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.713 -0.953 11.020 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.245 0.967 9.095 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.555 -0.851 9.930 1.00 0.00 C ATOM 796 CZ TYR A 52 13.317 0.110 8.970 1.00 0.00 C ATOM 797 OH TYR A 52 14.155 0.214 7.885 1.00 0.00 O ATOM 0 H TYR A 52 8.958 1.423 11.768 1.00 0.00 H new ATOM 0 HA TYR A 52 9.311 -1.332 11.177 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.680 0.746 12.881 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.127 -0.938 13.065 1.00 0.00 H new ATOM 0 HD1 TYR A 52 10.567 1.534 10.283 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.903 -1.707 11.769 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.061 1.719 8.342 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.396 -1.521 9.830 1.00 0.00 H new ATOM 0 HH TYR A 52 14.401 -0.682 7.575 1.00 0.00 H new ATOM 807 N ALA A 53 8.015 -0.532 14.077 1.00 0.00 N ATOM 808 CA ALA A 53 7.361 -1.069 15.266 1.00 0.00 C ATOM 809 C ALA A 53 6.153 -1.923 14.901 1.00 0.00 C ATOM 810 O ALA A 53 6.030 -3.064 15.346 1.00 0.00 O ATOM 811 CB ALA A 53 6.950 0.063 16.193 1.00 0.00 C ATOM 0 H ALA A 53 7.952 0.482 13.981 1.00 0.00 H new ATOM 0 HA ALA A 53 8.075 -1.711 15.782 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.463 -0.349 17.077 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.834 0.625 16.495 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.258 0.726 15.673 1.00 0.00 H new ATOM 817 N TYR A 54 5.262 -1.363 14.093 1.00 0.00 N ATOM 818 CA TYR A 54 4.060 -2.076 13.670 1.00 0.00 C ATOM 819 C TYR A 54 4.365 -3.083 12.557 1.00 0.00 C ATOM 820 O TYR A 54 3.474 -3.804 12.109 1.00 0.00 O ATOM 821 CB TYR A 54 2.974 -1.081 13.230 1.00 0.00 C ATOM 822 CG TYR A 54 2.909 -0.829 11.736 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.242 -1.710 10.892 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.504 0.291 11.173 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.176 -1.482 9.530 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.440 0.527 9.813 1.00 0.00 C ATOM 827 CZ TYR A 54 2.775 -0.363 8.997 1.00 0.00 C ATOM 828 OH TYR A 54 2.711 -0.130 7.641 1.00 0.00 O ATOM 0 H TYR A 54 5.347 -0.419 13.717 1.00 0.00 H new ATOM 0 HA TYR A 54 3.687 -2.641 14.524 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.005 -1.452 13.564 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.144 -0.131 13.737 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.768 -2.587 11.307 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.026 0.991 11.809 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.657 -2.178 8.888 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.909 1.404 9.392 1.00 0.00 H new ATOM 0 HH TYR A 54 3.610 0.054 7.298 1.00 0.00 H new ATOM 838 N ARG A 55 5.621 -3.128 12.116 1.00 0.00 N ATOM 839 CA ARG A 55 6.031 -4.048 11.058 1.00 0.00 C ATOM 840 C ARG A 55 5.702 -5.494 11.422 1.00 0.00 C ATOM 841 O ARG A 55 6.549 -6.220 11.945 1.00 0.00 O ATOM 842 CB ARG A 55 7.532 -3.908 10.792 1.00 0.00 C ATOM 843 CG ARG A 55 7.908 -4.053 9.326 1.00 0.00 C ATOM 844 CD ARG A 55 9.147 -3.241 8.986 1.00 0.00 C ATOM 845 NE ARG A 55 10.089 -3.999 8.165 1.00 0.00 N ATOM 846 CZ ARG A 55 10.935 -4.904 8.651 1.00 0.00 C ATOM 847 NH1 ARG A 55 10.959 -5.168 9.952 1.00 0.00 N ATOM 848 NH2 ARG A 55 11.757 -5.548 7.834 1.00 0.00 N ATOM 0 H ARG A 55 6.372 -2.538 12.475 1.00 0.00 H new ATOM 0 HA ARG A 55 5.477 -3.790 10.156 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.866 -2.934 11.149 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.067 -4.661 11.371 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.086 -5.104 9.097 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.076 -3.728 8.702 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.853 -2.335 8.457 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.639 -2.927 9.907 1.00 0.00 H new ATOM 0 HE ARG A 55 10.099 -3.824 7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.327 -4.676 10.584 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.609 -5.863 10.320 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.741 -5.350 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.406 -6.242 8.206 1.00 0.00 H new ATOM 862 N SER A 56 4.470 -5.904 11.141 1.00 0.00 N ATOM 863 CA SER A 56 4.023 -7.262 11.437 1.00 0.00 C ATOM 864 C SER A 56 2.547 -7.436 11.087 1.00 0.00 C ATOM 865 O SER A 56 1.804 -8.104 11.807 1.00 0.00 O ATOM 866 CB SER A 56 4.252 -7.592 12.914 1.00 0.00 C ATOM 867 OG SER A 56 4.806 -8.887 13.068 1.00 0.00 O ATOM 0 H SER A 56 3.760 -5.314 10.707 1.00 0.00 H new ATOM 0 HA SER A 56 4.608 -7.950 10.827 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.920 -6.853 13.356 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.307 -7.531 13.454 1.00 0.00 H new ATOM 0 HG SER A 56 4.944 -9.073 14.020 1.00 0.00 H new ATOM 873 N VAL A 57 2.130 -6.828 9.981 1.00 0.00 N ATOM 874 CA VAL A 57 0.744 -6.914 9.538 1.00 0.00 C ATOM 875 C VAL A 57 0.661 -7.165 8.037 1.00 0.00 C ATOM 876 O VAL A 57 -0.089 -8.027 7.580 1.00 0.00 O ATOM 877 CB VAL A 57 -0.034 -5.628 9.873 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.305 -5.538 11.366 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.728 -4.404 9.388 1.00 0.00 C ATOM 0 H VAL A 57 2.732 -6.271 9.375 1.00 0.00 H new ATOM 0 HA VAL A 57 0.294 -7.752 10.070 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.993 -5.661 9.356 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.856 -4.622 11.581 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.895 -6.399 11.681 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.641 -5.528 11.908 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.164 -3.504 9.633 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.702 -4.365 9.875 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.864 -4.464 8.308 1.00 0.00 H new ATOM 889 N TRP A 58 1.439 -6.404 7.272 1.00 0.00 N ATOM 890 CA TRP A 58 1.454 -6.541 5.821 1.00 0.00 C ATOM 891 C TRP A 58 2.799 -7.076 5.338 1.00 0.00 C ATOM 892 O TRP A 58 3.715 -7.290 6.132 1.00 0.00 O ATOM 893 CB TRP A 58 1.155 -5.192 5.158 1.00 0.00 C ATOM 894 CG TRP A 58 -0.091 -5.201 4.327 1.00 0.00 C ATOM 895 CD1 TRP A 58 -1.181 -6.005 4.492 1.00 0.00 C ATOM 896 CD2 TRP A 58 -0.375 -4.365 3.199 1.00 0.00 C ATOM 897 NE1 TRP A 58 -2.126 -5.722 3.534 1.00 0.00 N ATOM 898 CE2 TRP A 58 -1.655 -4.718 2.730 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.328 -3.352 2.542 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -2.243 -4.094 1.633 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -0.258 -2.732 1.454 1.00 0.00 C ATOM 902 CH2 TRP A 58 -1.533 -3.105 1.009 1.00 0.00 C ATOM 0 H TRP A 58 2.067 -5.686 7.634 1.00 0.00 H new ATOM 0 HA TRP A 58 0.680 -7.255 5.539 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.062 -4.429 5.930 1.00 0.00 H new ATOM 0 HB3 TRP A 58 2.000 -4.909 4.530 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.286 -6.754 5.263 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -3.030 -6.184 3.438 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.312 -3.059 2.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -3.225 -4.381 1.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.276 -1.947 0.939 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.964 -2.602 0.156 1.00 0.00 H new ATOM 913 N HIS A 59 2.910 -7.290 4.031 1.00 0.00 N ATOM 914 CA HIS A 59 4.143 -7.800 3.440 1.00 0.00 C ATOM 915 C HIS A 59 4.699 -6.821 2.407 1.00 0.00 C ATOM 916 O HIS A 59 4.791 -7.142 1.221 1.00 0.00 O ATOM 917 CB HIS A 59 3.895 -9.164 2.792 1.00 0.00 C ATOM 918 CG HIS A 59 3.661 -10.263 3.780 1.00 0.00 C ATOM 919 ND1 HIS A 59 2.447 -10.474 4.400 1.00 0.00 N ATOM 920 CD2 HIS A 59 4.495 -11.218 4.257 1.00 0.00 C ATOM 921 CE1 HIS A 59 2.545 -11.509 5.215 1.00 0.00 C ATOM 922 NE2 HIS A 59 3.776 -11.979 5.145 1.00 0.00 N ATOM 0 H HIS A 59 2.161 -7.118 3.360 1.00 0.00 H new ATOM 0 HA HIS A 59 4.880 -7.913 4.235 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.031 -9.091 2.131 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.752 -9.422 2.170 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.532 -11.355 3.989 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.752 -11.903 5.833 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.135 -12.779 5.666 1.00 0.00 H new ATOM 979 N THR A 63 10.404 -0.420 3.177 1.00 0.00 N ATOM 980 CA THR A 63 9.923 0.227 4.393 1.00 0.00 C ATOM 981 C THR A 63 10.000 1.742 4.270 1.00 0.00 C ATOM 982 O THR A 63 10.791 2.270 3.488 1.00 0.00 O ATOM 983 CB THR A 63 10.731 -0.243 5.605 1.00 0.00 C ATOM 984 OG1 THR A 63 10.454 0.566 6.734 1.00 0.00 O ATOM 985 CG2 THR A 63 12.226 -0.212 5.377 1.00 0.00 C ATOM 0 HA THR A 63 8.879 -0.054 4.534 1.00 0.00 H new ATOM 0 HB THR A 63 10.427 -1.276 5.772 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.485 0.674 6.829 1.00 0.00 H new ATOM 0 HG21 THR A 63 12.738 -0.557 6.275 1.00 0.00 H new ATOM 0 HG22 THR A 63 12.480 -0.864 4.541 1.00 0.00 H new ATOM 0 HG23 THR A 63 12.538 0.807 5.150 1.00 0.00 H new ATOM 993 N VAL A 64 9.161 2.432 5.037 1.00 0.00 N ATOM 994 CA VAL A 64 9.107 3.891 5.016 1.00 0.00 C ATOM 995 C VAL A 64 8.505 4.387 3.707 1.00 0.00 C ATOM 996 O VAL A 64 7.541 5.153 3.708 1.00 0.00 O ATOM 997 CB VAL A 64 10.496 4.524 5.236 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.437 6.038 5.078 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.024 4.150 6.613 1.00 0.00 C ATOM 0 H VAL A 64 8.504 2.000 5.686 1.00 0.00 H new ATOM 0 HA VAL A 64 8.468 4.201 5.843 1.00 0.00 H new ATOM 0 HB VAL A 64 11.177 4.136 4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.429 6.459 5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 64 10.095 6.286 4.073 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.744 6.453 5.810 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.005 4.601 6.761 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.338 4.515 7.377 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.108 3.066 6.689 1.00 0.00 H new ATOM 1009 N SER A 65 9.055 3.926 2.590 1.00 0.00 N ATOM 1010 CA SER A 65 8.542 4.304 1.283 1.00 0.00 C ATOM 1011 C SER A 65 7.095 3.849 1.167 1.00 0.00 C ATOM 1012 O SER A 65 6.227 4.591 0.703 1.00 0.00 O ATOM 1013 CB SER A 65 9.387 3.680 0.170 1.00 0.00 C ATOM 1014 OG SER A 65 9.531 4.573 -0.922 1.00 0.00 O ATOM 0 H SER A 65 9.854 3.292 2.565 1.00 0.00 H new ATOM 0 HA SER A 65 8.594 5.388 1.176 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.370 3.416 0.560 1.00 0.00 H new ATOM 0 HB3 SER A 65 8.920 2.756 -0.171 1.00 0.00 H new ATOM 0 HG SER A 65 10.076 4.152 -1.619 1.00 0.00 H new ATOM 1020 N GLN A 66 6.840 2.630 1.629 1.00 0.00 N ATOM 1021 CA GLN A 66 5.494 2.085 1.611 1.00 0.00 C ATOM 1022 C GLN A 66 4.613 2.907 2.538 1.00 0.00 C ATOM 1023 O GLN A 66 3.457 3.197 2.230 1.00 0.00 O ATOM 1024 CB GLN A 66 5.501 0.617 2.049 1.00 0.00 C ATOM 1025 CG GLN A 66 5.542 -0.364 0.889 1.00 0.00 C ATOM 1026 CD GLN A 66 4.391 -0.171 -0.077 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.702 0.270 -1.291 1.00 0.00 O flip ATOM 1028 NE2 GLN A 66 3.233 -0.418 0.261 1.00 0.00 N flip ATOM 0 H GLN A 66 7.546 2.005 2.018 1.00 0.00 H new ATOM 0 HA GLN A 66 5.101 2.132 0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.364 0.443 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.612 0.421 2.648 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.484 -0.249 0.353 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.519 -1.382 1.278 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.038 -0.755 1.204 1.00 0.00 H new ATOM 0 HE22 GLN A 66 2.469 -0.286 -0.402 1.00 0.00 H new ATOM 1037 N LEU A 67 5.189 3.302 3.671 1.00 0.00 N ATOM 1038 CA LEU A 67 4.485 4.116 4.651 1.00 0.00 C ATOM 1039 C LEU A 67 3.957 5.379 3.995 1.00 0.00 C ATOM 1040 O LEU A 67 2.784 5.727 4.135 1.00 0.00 O ATOM 1041 CB LEU A 67 5.426 4.475 5.807 1.00 0.00 C ATOM 1042 CG LEU A 67 4.744 5.037 7.056 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.145 6.403 6.767 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.678 4.077 7.562 1.00 0.00 C ATOM 0 H LEU A 67 6.147 3.068 3.931 1.00 0.00 H new ATOM 0 HA LEU A 67 3.643 3.547 5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.985 3.583 6.089 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.151 5.206 5.449 1.00 0.00 H new ATOM 0 HG LEU A 67 5.496 5.152 7.837 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.664 6.787 7.667 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.934 7.088 6.457 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.406 6.315 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.205 4.495 8.451 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.926 3.927 6.787 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.138 3.121 7.811 1.00 0.00 H new ATOM 1056 N TYR A 68 4.831 6.053 3.266 1.00 0.00 N ATOM 1057 CA TYR A 68 4.457 7.270 2.568 1.00 0.00 C ATOM 1058 C TYR A 68 3.408 6.961 1.509 1.00 0.00 C ATOM 1059 O TYR A 68 2.587 7.810 1.171 1.00 0.00 O ATOM 1060 CB TYR A 68 5.687 7.915 1.923 1.00 0.00 C ATOM 1061 CG TYR A 68 6.545 8.697 2.896 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.567 8.380 4.251 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.334 9.753 2.458 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.351 9.094 5.137 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.121 10.471 3.339 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.126 10.137 4.676 1.00 0.00 C ATOM 1067 OH TYR A 68 8.907 10.850 5.557 1.00 0.00 O ATOM 0 H TYR A 68 5.805 5.777 3.143 1.00 0.00 H new ATOM 0 HA TYR A 68 4.036 7.972 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.294 7.137 1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.360 8.581 1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.962 7.563 4.616 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.333 10.018 1.411 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.357 8.836 6.186 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.729 11.289 2.981 1.00 0.00 H new ATOM 0 HH TYR A 68 9.392 11.550 5.072 1.00 0.00 H new ATOM 1077 N ASP A 69 3.437 5.735 0.990 1.00 0.00 N ATOM 1078 CA ASP A 69 2.479 5.323 -0.028 1.00 0.00 C ATOM 1079 C ASP A 69 1.069 5.254 0.545 1.00 0.00 C ATOM 1080 O ASP A 69 0.129 5.789 -0.043 1.00 0.00 O ATOM 1081 CB ASP A 69 2.874 3.971 -0.629 1.00 0.00 C ATOM 1082 CG ASP A 69 4.284 3.974 -1.185 1.00 0.00 C ATOM 1083 OD1 ASP A 69 4.866 5.071 -1.323 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.805 2.880 -1.487 1.00 0.00 O ATOM 0 H ASP A 69 4.109 5.016 1.257 1.00 0.00 H new ATOM 0 HA ASP A 69 2.491 6.072 -0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 69 2.790 3.198 0.135 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.174 3.711 -1.423 1.00 0.00 H new ATOM 1089 N HIS A 70 0.920 4.615 1.701 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.394 4.523 2.334 1.00 0.00 C ATOM 1091 C HIS A 70 -0.731 5.844 3.008 1.00 0.00 C ATOM 1092 O HIS A 70 -1.896 6.233 3.100 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.483 3.380 3.361 1.00 0.00 C ATOM 1094 CG HIS A 70 0.704 2.471 3.407 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.654 2.536 4.401 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.078 1.454 2.595 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.560 1.600 4.202 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.236 0.927 3.113 1.00 0.00 N ATOM 0 H HIS A 70 1.677 4.160 2.212 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.115 4.303 1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.628 3.813 4.351 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.369 2.784 3.141 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.656 3.204 5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.563 1.120 1.707 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.423 1.414 4.825 1.00 0.00 H new ATOM 1107 N TRP A 71 0.305 6.531 3.472 1.00 0.00 N ATOM 1108 CA TRP A 71 0.140 7.813 4.135 1.00 0.00 C ATOM 1109 C TRP A 71 -0.224 8.897 3.127 1.00 0.00 C ATOM 1110 O TRP A 71 -0.986 9.813 3.435 1.00 0.00 O ATOM 1111 CB TRP A 71 1.425 8.183 4.877 1.00 0.00 C ATOM 1112 CG TRP A 71 1.277 9.385 5.761 1.00 0.00 C ATOM 1113 CD1 TRP A 71 0.235 9.667 6.595 1.00 0.00 C ATOM 1114 CD2 TRP A 71 2.205 10.468 5.895 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.458 10.858 7.242 1.00 0.00 N ATOM 1116 CE2 TRP A 71 1.660 11.369 6.828 1.00 0.00 C ATOM 1117 CE3 TRP A 71 3.444 10.763 5.317 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 2.312 12.544 7.196 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 4.088 11.928 5.683 1.00 0.00 C ATOM 1120 CH2 TRP A 71 3.522 12.807 6.616 1.00 0.00 C ATOM 0 H TRP A 71 1.273 6.217 3.399 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.674 7.733 4.855 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.744 7.334 5.481 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.215 8.371 4.149 1.00 0.00 H new ATOM 0 HD1 TRP A 71 -0.638 9.045 6.727 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.169 11.291 7.920 1.00 0.00 H new ATOM 0 HE3 TRP A 71 3.889 10.092 4.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 1.877 13.223 7.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 5.045 12.166 5.242 1.00 0.00 H new ATOM 0 HH2 TRP A 71 4.052 13.710 6.882 1.00 0.00 H new ATOM 1131 N ARG A 72 0.310 8.778 1.914 1.00 0.00 N ATOM 1132 CA ARG A 72 0.020 9.749 0.865 1.00 0.00 C ATOM 1133 C ARG A 72 -1.375 9.513 0.308 1.00 0.00 C ATOM 1134 O ARG A 72 -2.141 10.452 0.099 1.00 0.00 O ATOM 1135 CB ARG A 72 1.058 9.661 -0.256 1.00 0.00 C ATOM 1136 CG ARG A 72 0.965 10.797 -1.260 1.00 0.00 C ATOM 1137 CD ARG A 72 1.510 12.093 -0.686 1.00 0.00 C ATOM 1138 NE ARG A 72 2.936 12.258 -0.962 1.00 0.00 N ATOM 1139 CZ ARG A 72 3.421 12.699 -2.120 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.601 13.017 -3.115 1.00 0.00 N ATOM 1141 NH2 ARG A 72 4.732 12.819 -2.287 1.00 0.00 N ATOM 0 H ARG A 72 0.940 8.026 1.636 1.00 0.00 H new ATOM 0 HA ARG A 72 0.066 10.749 1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.056 9.656 0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.936 8.713 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.521 10.535 -2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -0.074 10.938 -1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.960 12.935 -1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.345 12.110 0.391 1.00 0.00 H new ATOM 0 HE ARG A 72 3.598 12.021 -0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.592 12.924 -2.994 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.980 13.354 -4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.367 12.573 -1.528 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.104 13.157 -3.174 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.701 8.246 0.085 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.010 7.899 -0.430 1.00 0.00 C ATOM 1157 C GLY A 73 -4.111 8.221 0.558 1.00 0.00 C ATOM 1158 O GLY A 73 -5.242 8.509 0.168 1.00 0.00 O ATOM 0 H GLY A 73 -1.082 7.453 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.188 8.438 -1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.036 6.836 -0.668 1.00 0.00 H new ATOM 1162 N THR A 74 -3.777 8.178 1.847 1.00 0.00 N ATOM 1163 CA THR A 74 -4.742 8.473 2.896 1.00 0.00 C ATOM 1164 C THR A 74 -4.963 9.978 3.014 1.00 0.00 C ATOM 1165 O THR A 74 -6.085 10.437 3.230 1.00 0.00 O ATOM 1166 CB THR A 74 -4.262 7.910 4.234 1.00 0.00 C ATOM 1167 OG1 THR A 74 -2.905 8.243 4.462 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.388 6.405 4.329 1.00 0.00 C ATOM 0 H THR A 74 -2.845 7.941 2.186 1.00 0.00 H new ATOM 0 HA THR A 74 -5.688 8.000 2.632 1.00 0.00 H new ATOM 0 HB THR A 74 -4.910 8.361 4.986 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.328 7.615 3.979 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.030 6.071 5.303 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.433 6.119 4.208 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.792 5.940 3.544 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.884 10.743 2.867 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.962 12.196 2.955 1.00 0.00 C ATOM 1178 C LEU A 75 -2.839 12.853 2.156 1.00 0.00 C ATOM 1179 O LEU A 75 -1.842 13.301 2.720 1.00 0.00 O ATOM 1180 CB LEU A 75 -3.892 12.644 4.416 1.00 0.00 C ATOM 1181 CG LEU A 75 -5.184 12.448 5.214 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -5.165 11.114 5.942 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -5.381 13.592 6.196 1.00 0.00 C ATOM 0 H LEU A 75 -2.948 10.380 2.687 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.916 12.509 2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -3.090 12.096 4.911 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -3.621 13.699 4.444 1.00 0.00 H new ATOM 0 HG LEU A 75 -6.022 12.445 4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -6.091 10.993 6.504 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -5.071 10.305 5.217 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.319 11.086 6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -6.304 13.437 6.755 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -4.539 13.627 6.888 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -5.441 14.534 5.650 1.00 0.00 H new