USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 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 51 TYR OH : rot -79:sc= 0.706 USER MOD Set 1.2: A 63 THR OG1 : rot 95:sc= 1.19 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 57:sc= 0.00868 USER MOD Single : A 42 LYS NZ :NH3+ -135:sc= -0.551 (180deg=-2.32!) USER MOD Single : A 44 GLN :FLIP amide:sc= 0.902 F(o=-0.26,f=0.9) USER MOD Single : A 45 GLN : amide:sc= -0.0946 K(o=-0.095,f=-1.9!) USER MOD Single : A 48 GLN : amide:sc= -1.42 X(o=-1.4,f=-0.95) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -126:sc= -0.691 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=-0.056) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -10.2! C(o=-10!,f=-11!) USER MOD Single : A 74 THR OG1 : rot 68:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -7.682 -3.729 6.162 1.00 0.00 N ATOM 379 CA ALA A 27 -7.078 -2.442 6.456 1.00 0.00 C ATOM 380 C ALA A 27 -6.388 -2.477 7.817 1.00 0.00 C ATOM 381 O ALA A 27 -6.175 -1.436 8.438 1.00 0.00 O ATOM 382 CB ALA A 27 -8.124 -1.338 6.416 1.00 0.00 C ATOM 0 HA ALA A 27 -6.328 -2.231 5.693 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.652 -0.381 6.639 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.573 -1.298 5.424 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.897 -1.542 7.157 1.00 0.00 H new ATOM 388 N SER A 28 -6.041 -3.682 8.280 1.00 0.00 N ATOM 389 CA SER A 28 -5.378 -3.832 9.571 1.00 0.00 C ATOM 390 C SER A 28 -4.063 -3.064 9.604 1.00 0.00 C ATOM 391 O SER A 28 -3.707 -2.466 10.619 1.00 0.00 O ATOM 392 CB SER A 28 -5.126 -5.312 9.875 1.00 0.00 C ATOM 393 OG SER A 28 -4.818 -5.506 11.245 1.00 0.00 O ATOM 0 H SER A 28 -6.208 -4.557 7.783 1.00 0.00 H new ATOM 0 HA SER A 28 -6.037 -3.419 10.335 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.008 -5.896 9.611 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.305 -5.678 9.259 1.00 0.00 H new ATOM 0 HG SER A 28 -4.663 -6.459 11.414 1.00 0.00 H new ATOM 399 N GLU A 29 -3.344 -3.087 8.488 1.00 0.00 N ATOM 400 CA GLU A 29 -2.065 -2.392 8.390 1.00 0.00 C ATOM 401 C GLU A 29 -2.231 -0.897 8.656 1.00 0.00 C ATOM 402 O GLU A 29 -1.538 -0.325 9.500 1.00 0.00 O ATOM 403 CB GLU A 29 -1.447 -2.611 7.005 1.00 0.00 C ATOM 404 CG GLU A 29 -2.418 -2.384 5.857 1.00 0.00 C ATOM 405 CD GLU A 29 -2.300 -3.438 4.772 1.00 0.00 C ATOM 406 OE1 GLU A 29 -1.771 -4.533 5.061 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.739 -3.170 3.634 1.00 0.00 O ATOM 0 H GLU A 29 -3.624 -3.578 7.639 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.399 -2.803 9.148 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.596 -1.940 6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.061 -3.629 6.946 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.437 -2.380 6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.238 -1.400 5.423 1.00 0.00 H new ATOM 414 N ASP A 30 -3.156 -0.269 7.935 1.00 0.00 N ATOM 415 CA ASP A 30 -3.411 1.158 8.097 1.00 0.00 C ATOM 416 C ASP A 30 -3.894 1.466 9.508 1.00 0.00 C ATOM 417 O ASP A 30 -3.502 2.469 10.106 1.00 0.00 O ATOM 418 CB ASP A 30 -4.445 1.634 7.073 1.00 0.00 C ATOM 419 CG ASP A 30 -3.800 2.216 5.830 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.901 3.071 5.973 1.00 0.00 O ATOM 421 OD2 ASP A 30 -4.195 1.816 4.714 1.00 0.00 O ATOM 0 H ASP A 30 -3.740 -0.725 7.234 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.475 1.691 7.929 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.084 0.798 6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.088 2.385 7.532 1.00 0.00 H new ATOM 426 N GLU A 31 -4.745 0.596 10.037 1.00 0.00 N ATOM 427 CA GLU A 31 -5.279 0.770 11.380 1.00 0.00 C ATOM 428 C GLU A 31 -4.156 0.771 12.410 1.00 0.00 C ATOM 429 O GLU A 31 -4.262 1.409 13.459 1.00 0.00 O ATOM 430 CB GLU A 31 -6.289 -0.333 11.702 1.00 0.00 C ATOM 431 CG GLU A 31 -7.520 0.167 12.441 1.00 0.00 C ATOM 432 CD GLU A 31 -8.420 -0.960 12.905 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.851 -1.766 12.053 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.696 -1.038 14.122 1.00 0.00 O ATOM 0 H GLU A 31 -5.080 -0.238 9.555 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.788 1.733 11.421 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.602 -0.810 10.773 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.799 -1.098 12.305 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.207 0.755 13.304 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.085 0.833 11.789 1.00 0.00 H new ATOM 441 N ALA A 32 -3.081 0.056 12.106 1.00 0.00 N ATOM 442 CA ALA A 32 -1.943 -0.015 13.006 1.00 0.00 C ATOM 443 C ALA A 32 -1.118 1.262 12.936 1.00 0.00 C ATOM 444 O ALA A 32 -0.628 1.752 13.953 1.00 0.00 O ATOM 445 CB ALA A 32 -1.082 -1.227 12.686 1.00 0.00 C ATOM 0 H ALA A 32 -2.975 -0.481 11.245 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.320 -0.121 14.023 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.235 -1.263 13.371 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.676 -2.134 12.796 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.717 -1.154 11.661 1.00 0.00 H new ATOM 451 N ILE A 33 -0.972 1.804 11.732 1.00 0.00 N ATOM 452 CA ILE A 33 -0.207 3.031 11.549 1.00 0.00 C ATOM 453 C ILE A 33 -0.960 4.230 12.106 1.00 0.00 C ATOM 454 O ILE A 33 -0.360 5.129 12.695 1.00 0.00 O ATOM 455 CB ILE A 33 0.138 3.301 10.072 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.412 1.986 9.333 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.339 4.236 9.988 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.204 2.148 8.052 1.00 0.00 C ATOM 0 H ILE A 33 -1.369 1.417 10.876 1.00 0.00 H new ATOM 0 HA ILE A 33 0.725 2.889 12.096 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.713 3.782 9.589 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.953 1.314 9.999 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.539 1.507 9.101 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.581 4.425 8.942 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.102 5.178 10.482 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.195 3.774 10.480 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.354 1.172 7.591 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.656 2.793 7.365 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.172 2.596 8.277 1.00 0.00 H new ATOM 470 N ILE A 34 -2.278 4.237 11.931 1.00 0.00 N ATOM 471 CA ILE A 34 -3.093 5.333 12.438 1.00 0.00 C ATOM 472 C ILE A 34 -3.126 5.302 13.959 1.00 0.00 C ATOM 473 O ILE A 34 -3.062 6.343 14.616 1.00 0.00 O ATOM 474 CB ILE A 34 -4.535 5.288 11.889 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.213 3.975 12.275 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.533 5.467 10.379 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.896 4.018 13.624 1.00 0.00 C ATOM 0 H ILE A 34 -2.799 3.505 11.448 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.634 6.261 12.096 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.101 6.108 12.332 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.949 3.718 11.513 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.468 3.179 12.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.557 5.433 10.007 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.087 6.429 10.127 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.953 4.667 9.919 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.355 3.051 13.830 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.161 4.243 14.397 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.665 4.791 13.618 1.00 0.00 H new ATOM 489 N LYS A 35 -3.200 4.097 14.516 1.00 0.00 N ATOM 490 CA LYS A 35 -3.214 3.931 15.962 1.00 0.00 C ATOM 491 C LYS A 35 -1.828 4.217 16.521 1.00 0.00 C ATOM 492 O LYS A 35 -1.681 4.876 17.552 1.00 0.00 O ATOM 493 CB LYS A 35 -3.653 2.514 16.338 1.00 0.00 C ATOM 494 CG LYS A 35 -3.897 2.327 17.826 1.00 0.00 C ATOM 495 CD LYS A 35 -2.664 1.783 18.529 1.00 0.00 C ATOM 496 CE LYS A 35 -3.005 1.228 19.903 1.00 0.00 C ATOM 497 NZ LYS A 35 -2.704 2.206 20.987 1.00 0.00 N ATOM 0 H LYS A 35 -3.251 3.225 13.989 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.928 4.634 16.391 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.566 2.270 15.795 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.890 1.808 16.012 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.180 3.280 18.272 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.733 1.644 17.976 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.213 0.999 17.920 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.922 2.575 18.629 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.062 0.963 19.936 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.441 0.311 20.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.950 1.790 21.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.691 2.440 20.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.261 3.072 20.838 1.00 0.00 H new ATOM 511 N GLY A 36 -0.813 3.730 15.817 1.00 0.00 N ATOM 512 CA GLY A 36 0.554 3.955 16.237 1.00 0.00 C ATOM 513 C GLY A 36 0.895 5.428 16.260 1.00 0.00 C ATOM 514 O GLY A 36 1.437 5.934 17.243 1.00 0.00 O ATOM 0 H GLY A 36 -0.914 3.183 14.962 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.705 3.531 17.230 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.233 3.434 15.562 1.00 0.00 H new ATOM 518 N LEU A 37 0.561 6.122 15.175 1.00 0.00 N ATOM 519 CA LEU A 37 0.820 7.552 15.072 1.00 0.00 C ATOM 520 C LEU A 37 0.127 8.300 16.207 1.00 0.00 C ATOM 521 O LEU A 37 0.703 9.204 16.811 1.00 0.00 O ATOM 522 CB LEU A 37 0.341 8.085 13.719 1.00 0.00 C ATOM 523 CG LEU A 37 1.452 8.530 12.767 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.811 7.410 11.804 1.00 0.00 C ATOM 525 CD2 LEU A 37 1.034 9.778 12.003 1.00 0.00 C ATOM 0 H LEU A 37 0.110 5.715 14.355 1.00 0.00 H new ATOM 0 HA LEU A 37 1.895 7.715 15.151 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.248 7.310 13.228 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.326 8.929 13.894 1.00 0.00 H new ATOM 0 HG LEU A 37 2.335 8.770 13.359 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.603 7.746 11.135 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.155 6.542 12.367 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.933 7.138 11.219 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.837 10.079 11.331 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.136 9.566 11.423 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.829 10.584 12.707 1.00 0.00 H new ATOM 537 N ALA A 38 -1.111 7.912 16.493 1.00 0.00 N ATOM 538 CA ALA A 38 -1.879 8.541 17.561 1.00 0.00 C ATOM 539 C ALA A 38 -1.126 8.478 18.885 1.00 0.00 C ATOM 540 O ALA A 38 -1.281 9.348 19.742 1.00 0.00 O ATOM 541 CB ALA A 38 -3.242 7.878 17.694 1.00 0.00 C ATOM 0 H ALA A 38 -1.603 7.166 16.001 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.023 9.590 17.303 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.804 8.358 18.495 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.789 7.979 16.756 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.111 6.821 17.926 1.00 0.00 H new ATOM 547 N ARG A 39 -0.307 7.442 19.045 1.00 0.00 N ATOM 548 CA ARG A 39 0.474 7.266 20.266 1.00 0.00 C ATOM 549 C ARG A 39 1.972 7.304 19.975 1.00 0.00 C ATOM 550 O ARG A 39 2.768 6.705 20.697 1.00 0.00 O ATOM 551 CB ARG A 39 0.103 5.944 20.944 1.00 0.00 C ATOM 552 CG ARG A 39 -0.651 6.123 22.252 1.00 0.00 C ATOM 553 CD ARG A 39 0.289 6.103 23.447 1.00 0.00 C ATOM 554 NE ARG A 39 0.295 7.378 24.160 1.00 0.00 N ATOM 555 CZ ARG A 39 -0.757 7.865 24.815 1.00 0.00 C ATOM 556 NH1 ARG A 39 -1.898 7.188 24.850 1.00 0.00 N ATOM 557 NH2 ARG A 39 -0.668 9.032 25.438 1.00 0.00 N ATOM 0 H ARG A 39 -0.167 6.713 18.346 1.00 0.00 H new ATOM 0 HA ARG A 39 0.239 8.092 20.938 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.507 5.353 20.260 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.013 5.374 21.133 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.196 7.067 22.232 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.391 5.330 22.357 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.009 5.307 24.130 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.299 5.871 23.110 1.00 0.00 H new ATOM 0 HE ARG A 39 1.155 7.927 24.156 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.973 6.289 24.373 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.700 7.566 25.353 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.206 9.557 25.415 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.474 9.405 25.940 1.00 0.00 H new ATOM 571 N PHE A 40 2.352 8.012 18.914 1.00 0.00 N ATOM 572 CA PHE A 40 3.758 8.127 18.536 1.00 0.00 C ATOM 573 C PHE A 40 3.980 9.335 17.631 1.00 0.00 C ATOM 574 O PHE A 40 3.839 9.244 16.413 1.00 0.00 O ATOM 575 CB PHE A 40 4.228 6.856 17.826 1.00 0.00 C ATOM 576 CG PHE A 40 4.389 5.679 18.745 1.00 0.00 C ATOM 577 CD1 PHE A 40 5.226 5.752 19.848 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.705 4.497 18.506 1.00 0.00 C ATOM 579 CE1 PHE A 40 5.377 4.671 20.694 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.853 3.412 19.348 1.00 0.00 C ATOM 581 CZ PHE A 40 4.690 3.499 20.443 1.00 0.00 C ATOM 0 H PHE A 40 1.708 8.513 18.302 1.00 0.00 H new ATOM 0 HA PHE A 40 4.340 8.261 19.448 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.513 6.601 17.044 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.180 7.055 17.334 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.766 6.665 20.048 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.049 4.424 17.651 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.031 4.742 21.550 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.315 2.497 19.150 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.807 2.652 21.102 1.00 0.00 H new ATOM 591 N THR A 41 4.331 10.466 18.237 1.00 0.00 N ATOM 592 CA THR A 41 4.576 11.691 17.485 1.00 0.00 C ATOM 593 C THR A 41 5.372 12.690 18.319 1.00 0.00 C ATOM 594 O THR A 41 4.817 13.651 18.852 1.00 0.00 O ATOM 595 CB THR A 41 3.253 12.317 17.043 1.00 0.00 C ATOM 596 OG1 THR A 41 2.300 12.267 18.089 1.00 0.00 O ATOM 597 CG2 THR A 41 2.644 11.640 15.834 1.00 0.00 C ATOM 0 H THR A 41 4.452 10.559 19.246 1.00 0.00 H new ATOM 0 HA THR A 41 5.161 11.435 16.601 1.00 0.00 H new ATOM 0 HB THR A 41 3.495 13.346 16.779 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.658 12.722 18.880 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.708 12.134 15.574 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.335 11.706 14.993 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.450 10.592 16.063 1.00 0.00 H new ATOM 605 N LYS A 42 6.676 12.454 18.426 1.00 0.00 N ATOM 606 CA LYS A 42 7.550 13.333 19.194 1.00 0.00 C ATOM 607 C LYS A 42 8.532 14.058 18.280 1.00 0.00 C ATOM 608 O LYS A 42 8.863 15.222 18.505 1.00 0.00 O ATOM 609 CB LYS A 42 8.315 12.530 20.249 1.00 0.00 C ATOM 610 CG LYS A 42 7.416 11.699 21.151 1.00 0.00 C ATOM 611 CD LYS A 42 7.779 10.221 21.104 1.00 0.00 C ATOM 612 CE LYS A 42 6.670 9.392 20.475 1.00 0.00 C ATOM 613 NZ LYS A 42 5.530 9.183 21.412 1.00 0.00 N ATOM 0 H LYS A 42 7.150 11.662 17.991 1.00 0.00 H new ATOM 0 HA LYS A 42 6.929 14.077 19.693 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.023 11.870 19.748 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.898 13.216 20.863 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.496 12.060 22.176 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.377 11.828 20.847 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.699 10.090 20.535 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.975 9.861 22.114 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.312 9.890 19.574 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.069 8.425 20.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.233 8.187 21.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.826 9.426 22.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.734 9.791 21.131 1.00 0.00 H new ATOM 627 N GLY A 43 8.995 13.361 17.247 1.00 0.00 N ATOM 628 CA GLY A 43 9.936 13.953 16.315 1.00 0.00 C ATOM 629 C GLY A 43 9.329 14.185 14.945 1.00 0.00 C ATOM 630 O GLY A 43 8.107 14.204 14.795 1.00 0.00 O ATOM 0 H GLY A 43 8.735 12.397 17.039 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.292 14.902 16.717 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.805 13.302 16.218 1.00 0.00 H new ATOM 634 N GLN A 44 10.184 14.363 13.942 1.00 0.00 N ATOM 635 CA GLN A 44 9.724 14.596 12.579 1.00 0.00 C ATOM 636 C GLN A 44 9.792 13.315 11.754 1.00 0.00 C ATOM 637 O GLN A 44 10.039 13.355 10.548 1.00 0.00 O ATOM 638 CB GLN A 44 10.566 15.687 11.914 1.00 0.00 C ATOM 639 CG GLN A 44 12.059 15.406 11.943 1.00 0.00 C ATOM 640 CD GLN A 44 12.672 15.348 10.557 1.00 0.00 C ATOM 641 OE1 GLN A 44 13.852 15.937 10.406 1.00 0.00 O flip ATOM 642 NE2 GLN A 44 12.089 14.779 9.633 1.00 0.00 N flip ATOM 0 H GLN A 44 11.198 14.350 14.049 1.00 0.00 H new ATOM 0 HA GLN A 44 8.685 14.923 12.625 1.00 0.00 H new ATOM 0 HB2 GLN A 44 10.246 15.800 10.878 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.374 16.637 12.413 1.00 0.00 H new ATOM 0 HG2 GLN A 44 12.559 16.181 12.524 1.00 0.00 H new ATOM 0 HG3 GLN A 44 12.236 14.460 12.454 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.183 14.340 9.795 1.00 0.00 H new ATOM 0 HE22 GLN A 44 12.512 14.747 8.706 1.00 0.00 H new ATOM 651 N GLN A 45 9.573 12.181 12.409 1.00 0.00 N ATOM 652 CA GLN A 45 9.608 10.889 11.734 1.00 0.00 C ATOM 653 C GLN A 45 8.797 9.850 12.501 1.00 0.00 C ATOM 654 O GLN A 45 9.355 9.010 13.208 1.00 0.00 O ATOM 655 CB GLN A 45 11.054 10.411 11.577 1.00 0.00 C ATOM 656 CG GLN A 45 11.869 10.508 12.856 1.00 0.00 C ATOM 657 CD GLN A 45 13.359 10.602 12.590 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.792 10.680 11.440 1.00 0.00 O ATOM 659 NE2 GLN A 45 14.152 10.592 13.655 1.00 0.00 N ATOM 0 H GLN A 45 9.369 12.130 13.407 1.00 0.00 H new ATOM 0 HA GLN A 45 9.163 11.012 10.746 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.051 9.376 11.236 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.541 11.001 10.800 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.548 11.383 13.422 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.669 9.635 13.478 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.750 10.526 14.590 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.164 10.650 13.538 1.00 0.00 H new ATOM 668 N ARG A 46 7.477 9.911 12.353 1.00 0.00 N ATOM 669 CA ARG A 46 6.588 8.974 13.030 1.00 0.00 C ATOM 670 C ARG A 46 6.129 7.876 12.075 1.00 0.00 C ATOM 671 O ARG A 46 5.836 6.757 12.494 1.00 0.00 O ATOM 672 CB ARG A 46 5.374 9.710 13.598 1.00 0.00 C ATOM 673 CG ARG A 46 4.683 10.612 12.589 1.00 0.00 C ATOM 674 CD ARG A 46 5.239 12.028 12.631 1.00 0.00 C ATOM 675 NE ARG A 46 4.290 12.971 13.216 1.00 0.00 N ATOM 676 CZ ARG A 46 3.252 13.484 12.558 1.00 0.00 C ATOM 677 NH1 ARG A 46 3.028 13.150 11.294 1.00 0.00 N ATOM 678 NH2 ARG A 46 2.437 14.333 13.167 1.00 0.00 N ATOM 0 H ARG A 46 7.000 10.599 11.771 1.00 0.00 H new ATOM 0 HA ARG A 46 7.141 8.513 13.849 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.657 8.978 13.970 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.690 10.309 14.452 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.808 10.201 11.587 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.613 10.635 12.793 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.163 12.038 13.209 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.492 12.348 11.620 1.00 0.00 H new ATOM 0 HE ARG A 46 4.430 13.254 14.186 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.652 12.497 10.821 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.231 13.546 10.795 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.605 14.593 14.139 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.642 14.726 12.664 1.00 0.00 H new ATOM 692 N PHE A 47 6.068 8.205 10.788 1.00 0.00 N ATOM 693 CA PHE A 47 5.643 7.249 9.772 1.00 0.00 C ATOM 694 C PHE A 47 6.619 6.080 9.681 1.00 0.00 C ATOM 695 O PHE A 47 6.216 4.917 9.710 1.00 0.00 O ATOM 696 CB PHE A 47 5.525 7.942 8.414 1.00 0.00 C ATOM 697 CG PHE A 47 4.656 9.167 8.439 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.320 9.079 8.794 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.177 10.408 8.108 1.00 0.00 C ATOM 700 CE1 PHE A 47 2.520 10.205 8.818 1.00 0.00 C ATOM 701 CE2 PHE A 47 4.382 11.538 8.131 1.00 0.00 C ATOM 702 CZ PHE A 47 3.051 11.436 8.486 1.00 0.00 C ATOM 0 H PHE A 47 6.308 9.127 10.424 1.00 0.00 H new ATOM 0 HA PHE A 47 4.667 6.858 10.059 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.521 8.220 8.069 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.122 7.235 7.688 1.00 0.00 H new ATOM 0 HD1 PHE A 47 2.899 8.119 9.055 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.217 10.493 7.829 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.480 10.123 9.096 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.801 12.499 7.872 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.427 12.317 8.504 1.00 0.00 H new ATOM 712 N GLN A 48 7.906 6.393 9.571 1.00 0.00 N ATOM 713 CA GLN A 48 8.932 5.361 9.479 1.00 0.00 C ATOM 714 C GLN A 48 9.091 4.633 10.811 1.00 0.00 C ATOM 715 O GLN A 48 9.210 3.407 10.850 1.00 0.00 O ATOM 716 CB GLN A 48 10.271 5.968 9.047 1.00 0.00 C ATOM 717 CG GLN A 48 10.646 7.236 9.799 1.00 0.00 C ATOM 718 CD GLN A 48 11.954 7.105 10.552 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.033 7.235 9.973 1.00 0.00 O ATOM 720 NE2 GLN A 48 11.866 6.846 11.852 1.00 0.00 N ATOM 0 H GLN A 48 8.262 7.348 9.543 1.00 0.00 H new ATOM 0 HA GLN A 48 8.616 4.639 8.726 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.057 5.227 9.190 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.231 6.189 7.980 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.719 8.064 9.093 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.851 7.485 10.501 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.951 6.746 12.291 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.714 6.747 12.411 1.00 0.00 H new ATOM 729 N GLN A 49 9.091 5.394 11.900 1.00 0.00 N ATOM 730 CA GLN A 49 9.235 4.820 13.233 1.00 0.00 C ATOM 731 C GLN A 49 8.070 3.889 13.552 1.00 0.00 C ATOM 732 O GLN A 49 8.270 2.750 13.972 1.00 0.00 O ATOM 733 CB GLN A 49 9.326 5.928 14.284 1.00 0.00 C ATOM 734 CG GLN A 49 10.419 5.698 15.314 1.00 0.00 C ATOM 735 CD GLN A 49 10.495 6.811 16.341 1.00 0.00 C ATOM 736 OE1 GLN A 49 9.767 6.807 17.334 1.00 0.00 O ATOM 737 NE2 GLN A 49 11.379 7.774 16.107 1.00 0.00 N ATOM 0 H GLN A 49 8.993 6.409 11.886 1.00 0.00 H new ATOM 0 HA GLN A 49 10.156 4.238 13.253 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.504 6.879 13.783 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.367 6.012 14.796 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.240 4.751 15.823 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.379 5.611 14.806 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.963 7.738 15.271 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.474 8.549 16.763 1.00 0.00 H new ATOM 746 N ILE A 50 6.850 4.380 13.348 1.00 0.00 N ATOM 747 CA ILE A 50 5.659 3.582 13.612 1.00 0.00 C ATOM 748 C ILE A 50 5.668 2.311 12.771 1.00 0.00 C ATOM 749 O ILE A 50 5.273 1.241 13.233 1.00 0.00 O ATOM 750 CB ILE A 50 4.364 4.386 13.342 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.183 3.758 14.087 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.068 4.485 11.850 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.797 2.389 13.573 1.00 0.00 C ATOM 0 H ILE A 50 6.662 5.321 13.003 1.00 0.00 H new ATOM 0 HA ILE A 50 5.675 3.311 14.668 1.00 0.00 H new ATOM 0 HB ILE A 50 4.515 5.399 13.714 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.432 3.682 15.145 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.322 4.421 14.009 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.152 5.056 11.698 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.895 4.986 11.347 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.945 3.484 11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.954 2.008 14.149 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.516 2.461 12.522 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.643 1.710 13.676 1.00 0.00 H new ATOM 765 N TYR A 51 6.133 2.440 11.532 1.00 0.00 N ATOM 766 CA TYR A 51 6.205 1.303 10.624 1.00 0.00 C ATOM 767 C TYR A 51 7.109 0.216 11.191 1.00 0.00 C ATOM 768 O TYR A 51 6.812 -0.973 11.083 1.00 0.00 O ATOM 769 CB TYR A 51 6.718 1.750 9.251 1.00 0.00 C ATOM 770 CG TYR A 51 6.898 0.614 8.269 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.805 -0.107 7.801 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.160 0.260 7.811 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.966 -1.145 6.906 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.329 -0.779 6.915 1.00 0.00 C ATOM 775 CZ TYR A 51 7.229 -1.478 6.466 1.00 0.00 C ATOM 776 OH TYR A 51 7.393 -2.513 5.574 1.00 0.00 O ATOM 0 H TYR A 51 6.465 3.319 11.135 1.00 0.00 H new ATOM 0 HA TYR A 51 5.201 0.893 10.510 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.020 2.474 8.831 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.671 2.263 9.379 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.813 0.150 8.144 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.024 0.806 8.161 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.106 -1.694 6.552 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.318 -1.042 6.569 1.00 0.00 H new ATOM 0 HH TYR A 51 7.344 -3.367 6.052 1.00 0.00 H new ATOM 786 N TYR A 52 8.215 0.636 11.796 1.00 0.00 N ATOM 787 CA TYR A 52 9.168 -0.300 12.380 1.00 0.00 C ATOM 788 C TYR A 52 8.582 -1.004 13.600 1.00 0.00 C ATOM 789 O TYR A 52 8.851 -2.180 13.835 1.00 0.00 O ATOM 790 CB TYR A 52 10.457 0.426 12.766 1.00 0.00 C ATOM 791 CG TYR A 52 11.495 0.440 11.668 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.233 1.048 10.446 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.735 -0.158 11.850 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.179 1.061 9.439 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.686 -0.149 10.848 1.00 0.00 C ATOM 796 CZ TYR A 52 13.403 0.462 9.644 1.00 0.00 C ATOM 797 OH TYR A 52 14.347 0.471 8.644 1.00 0.00 O ATOM 0 H TYR A 52 8.473 1.618 11.895 1.00 0.00 H new ATOM 0 HA TYR A 52 9.393 -1.056 11.628 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.217 1.453 13.041 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.882 -0.050 13.650 1.00 0.00 H new ATOM 0 HD1 TYR A 52 10.275 1.518 10.281 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.960 -0.638 12.791 1.00 0.00 H new ATOM 0 HE1 TYR A 52 11.960 1.539 8.495 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.646 -0.618 11.006 1.00 0.00 H new ATOM 0 HH TYR A 52 15.154 0.007 8.952 1.00 0.00 H new ATOM 807 N ALA A 53 7.781 -0.280 14.376 1.00 0.00 N ATOM 808 CA ALA A 53 7.171 -0.853 15.570 1.00 0.00 C ATOM 809 C ALA A 53 6.109 -1.879 15.199 1.00 0.00 C ATOM 810 O ALA A 53 6.142 -3.019 15.663 1.00 0.00 O ATOM 811 CB ALA A 53 6.569 0.244 16.434 1.00 0.00 C ATOM 0 H ALA A 53 7.541 0.696 14.201 1.00 0.00 H new ATOM 0 HA ALA A 53 7.949 -1.361 16.140 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.117 -0.199 17.322 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.351 0.941 16.734 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.806 0.777 15.866 1.00 0.00 H new ATOM 817 N TYR A 54 5.177 -1.471 14.348 1.00 0.00 N ATOM 818 CA TYR A 54 4.112 -2.361 13.900 1.00 0.00 C ATOM 819 C TYR A 54 4.607 -3.310 12.804 1.00 0.00 C ATOM 820 O TYR A 54 3.842 -4.128 12.291 1.00 0.00 O ATOM 821 CB TYR A 54 2.892 -1.544 13.433 1.00 0.00 C ATOM 822 CG TYR A 54 2.752 -1.401 11.931 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.158 -2.399 11.169 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.203 -0.261 11.278 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.021 -2.268 9.800 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.069 -0.122 9.911 1.00 0.00 C ATOM 827 CZ TYR A 54 2.480 -1.128 9.177 1.00 0.00 C ATOM 828 OH TYR A 54 2.345 -0.992 7.814 1.00 0.00 O ATOM 0 H TYR A 54 5.136 -0.531 13.954 1.00 0.00 H new ATOM 0 HA TYR A 54 3.802 -2.978 14.743 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.989 -2.013 13.824 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.950 -0.549 13.873 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.797 -3.293 11.655 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.666 0.530 11.849 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.557 -3.054 9.222 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.424 0.771 9.419 1.00 0.00 H new ATOM 0 HH TYR A 54 3.220 -0.802 7.416 1.00 0.00 H new ATOM 838 N ARG A 55 5.888 -3.203 12.446 1.00 0.00 N ATOM 839 CA ARG A 55 6.467 -4.053 11.411 1.00 0.00 C ATOM 840 C ARG A 55 6.212 -5.528 11.711 1.00 0.00 C ATOM 841 O ARG A 55 6.971 -6.166 12.441 1.00 0.00 O ATOM 842 CB ARG A 55 7.972 -3.796 11.293 1.00 0.00 C ATOM 843 CG ARG A 55 8.455 -3.660 9.858 1.00 0.00 C ATOM 844 CD ARG A 55 9.761 -4.405 9.633 1.00 0.00 C ATOM 845 NE ARG A 55 10.849 -3.859 10.443 1.00 0.00 N ATOM 846 CZ ARG A 55 12.072 -4.383 10.491 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.365 -5.465 9.780 1.00 0.00 N ATOM 848 NH2 ARG A 55 13.002 -3.824 11.252 1.00 0.00 N ATOM 0 H ARG A 55 6.541 -2.537 12.858 1.00 0.00 H new ATOM 0 HA ARG A 55 5.988 -3.806 10.463 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.221 -2.886 11.839 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.510 -4.613 11.773 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.694 -4.046 9.180 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.591 -2.606 9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.623 -5.459 9.874 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.032 -4.352 8.579 1.00 0.00 H new ATOM 0 HE ARG A 55 10.660 -3.028 11.004 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.652 -5.899 9.194 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.303 -5.863 9.820 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.781 -2.993 11.800 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.939 -4.225 11.289 1.00 0.00 H new ATOM 862 N SER A 56 5.135 -6.055 11.140 1.00 0.00 N ATOM 863 CA SER A 56 4.760 -7.450 11.336 1.00 0.00 C ATOM 864 C SER A 56 3.444 -7.756 10.628 1.00 0.00 C ATOM 865 O SER A 56 3.249 -8.851 10.102 1.00 0.00 O ATOM 866 CB SER A 56 4.636 -7.767 12.830 1.00 0.00 C ATOM 867 OG SER A 56 5.321 -8.964 13.155 1.00 0.00 O ATOM 0 H SER A 56 4.502 -5.533 10.534 1.00 0.00 H new ATOM 0 HA SER A 56 5.542 -8.076 10.907 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.042 -6.942 13.415 1.00 0.00 H new ATOM 0 HB3 SER A 56 3.584 -7.862 13.099 1.00 0.00 H new ATOM 0 HG SER A 56 5.229 -9.144 14.114 1.00 0.00 H new ATOM 873 N VAL A 57 2.546 -6.776 10.618 1.00 0.00 N ATOM 874 CA VAL A 57 1.246 -6.932 9.976 1.00 0.00 C ATOM 875 C VAL A 57 1.362 -6.806 8.459 1.00 0.00 C ATOM 876 O VAL A 57 0.997 -7.721 7.722 1.00 0.00 O ATOM 877 CB VAL A 57 0.238 -5.888 10.490 1.00 0.00 C ATOM 878 CG1 VAL A 57 -1.159 -6.195 9.973 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.253 -5.829 12.011 1.00 0.00 C ATOM 0 H VAL A 57 2.696 -5.863 11.048 1.00 0.00 H new ATOM 0 HA VAL A 57 0.886 -7.930 10.228 1.00 0.00 H new ATOM 0 HB VAL A 57 0.533 -4.909 10.111 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.858 -5.447 10.347 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.156 -6.176 8.883 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.466 -7.182 10.318 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.466 -5.085 12.353 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -0.014 -6.805 12.416 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.250 -5.554 12.355 1.00 0.00 H new ATOM 889 N TRP A 58 1.868 -5.665 8.000 1.00 0.00 N ATOM 890 CA TRP A 58 2.027 -5.422 6.570 1.00 0.00 C ATOM 891 C TRP A 58 3.112 -6.321 5.981 1.00 0.00 C ATOM 892 O TRP A 58 2.817 -7.293 5.288 1.00 0.00 O ATOM 893 CB TRP A 58 2.365 -3.950 6.314 1.00 0.00 C ATOM 894 CG TRP A 58 1.552 -3.319 5.217 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.257 -1.994 5.082 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.935 -3.982 4.105 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.496 -1.790 3.956 1.00 0.00 N ATOM 898 CE2 TRP A 58 0.285 -2.995 3.340 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.868 -5.312 3.679 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -0.420 -3.296 2.176 1.00 0.00 C ATOM 901 CZ3 TRP A 58 0.169 -5.609 2.524 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.467 -4.604 1.785 1.00 0.00 C ATOM 0 H TRP A 58 2.174 -4.896 8.596 1.00 0.00 H new ATOM 0 HA TRP A 58 1.083 -5.658 6.079 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.213 -3.387 7.235 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.422 -3.869 6.062 1.00 0.00 H new ATOM 0 HD1 TRP A 58 1.575 -1.218 5.762 1.00 0.00 H new ATOM 0 HE1 TRP A 58 0.146 -0.889 3.632 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.354 -6.094 4.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.911 -2.523 1.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.112 -6.633 2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.006 -4.868 0.887 1.00 0.00 H new ATOM 913 N HIS A 59 4.370 -5.990 6.260 1.00 0.00 N ATOM 914 CA HIS A 59 5.494 -6.770 5.752 1.00 0.00 C ATOM 915 C HIS A 59 6.749 -6.540 6.595 1.00 0.00 C ATOM 916 O HIS A 59 7.319 -5.450 6.580 1.00 0.00 O ATOM 917 CB HIS A 59 5.774 -6.402 4.294 1.00 0.00 C ATOM 918 CG HIS A 59 6.506 -7.467 3.538 1.00 0.00 C ATOM 919 ND1 HIS A 59 5.990 -8.727 3.323 1.00 0.00 N ATOM 920 CD2 HIS A 59 7.722 -7.453 2.943 1.00 0.00 C ATOM 921 CE1 HIS A 59 6.857 -9.443 2.630 1.00 0.00 C ATOM 922 NE2 HIS A 59 7.916 -8.694 2.387 1.00 0.00 N ATOM 0 H HIS A 59 4.636 -5.189 6.833 1.00 0.00 H new ATOM 0 HA HIS A 59 5.228 -7.825 5.813 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.829 -6.196 3.792 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.357 -5.482 4.266 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.411 -6.622 2.911 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.722 -10.467 2.316 1.00 0.00 H new ATOM 0 HE2 HIS A 59 8.744 -8.989 1.870 1.00 0.00 H new ATOM 979 N THR A 63 10.447 -0.881 4.158 1.00 0.00 N ATOM 980 CA THR A 63 9.476 -0.431 3.168 1.00 0.00 C ATOM 981 C THR A 63 8.894 0.928 3.552 1.00 0.00 C ATOM 982 O THR A 63 7.710 1.186 3.348 1.00 0.00 O ATOM 983 CB THR A 63 8.350 -1.456 3.024 1.00 0.00 C ATOM 984 OG1 THR A 63 8.794 -2.747 3.401 1.00 0.00 O ATOM 985 CG2 THR A 63 7.805 -1.551 1.615 1.00 0.00 C ATOM 0 HA THR A 63 9.991 -0.329 2.213 1.00 0.00 H new ATOM 0 HB THR A 63 7.555 -1.105 3.682 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.561 -2.912 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.010 -2.296 1.582 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.408 -0.582 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.605 -1.844 0.935 1.00 0.00 H new ATOM 993 N VAL A 64 9.738 1.792 4.108 1.00 0.00 N ATOM 994 CA VAL A 64 9.303 3.121 4.517 1.00 0.00 C ATOM 995 C VAL A 64 8.771 3.912 3.326 1.00 0.00 C ATOM 996 O VAL A 64 7.822 4.683 3.456 1.00 0.00 O ATOM 997 CB VAL A 64 10.446 3.908 5.188 1.00 0.00 C ATOM 998 CG1 VAL A 64 9.975 5.291 5.616 1.00 0.00 C ATOM 999 CG2 VAL A 64 10.991 3.133 6.377 1.00 0.00 C ATOM 0 H VAL A 64 10.723 1.596 4.285 1.00 0.00 H new ATOM 0 HA VAL A 64 8.501 2.985 5.243 1.00 0.00 H new ATOM 0 HB VAL A 64 11.248 4.038 4.461 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.799 5.827 6.087 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.634 5.846 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.154 5.192 6.326 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.798 3.700 6.842 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.194 2.973 7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.372 2.169 6.039 1.00 0.00 H new ATOM 1009 N SER A 65 9.381 3.706 2.163 1.00 0.00 N ATOM 1010 CA SER A 65 8.955 4.393 0.950 1.00 0.00 C ATOM 1011 C SER A 65 7.504 4.059 0.640 1.00 0.00 C ATOM 1012 O SER A 65 6.678 4.946 0.424 1.00 0.00 O ATOM 1013 CB SER A 65 9.848 4.003 -0.230 1.00 0.00 C ATOM 1014 OG SER A 65 11.168 4.490 -0.054 1.00 0.00 O ATOM 0 H SER A 65 10.169 3.071 2.036 1.00 0.00 H new ATOM 0 HA SER A 65 9.044 5.467 1.112 1.00 0.00 H new ATOM 0 HB2 SER A 65 9.868 2.918 -0.332 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.430 4.402 -1.154 1.00 0.00 H new ATOM 0 HG SER A 65 11.719 4.226 -0.820 1.00 0.00 H new ATOM 1020 N GLN A 66 7.197 2.768 0.645 1.00 0.00 N ATOM 1021 CA GLN A 66 5.842 2.300 0.389 1.00 0.00 C ATOM 1022 C GLN A 66 4.890 2.866 1.438 1.00 0.00 C ATOM 1023 O GLN A 66 3.720 3.125 1.160 1.00 0.00 O ATOM 1024 CB GLN A 66 5.793 0.771 0.398 1.00 0.00 C ATOM 1025 CG GLN A 66 5.079 0.179 -0.806 1.00 0.00 C ATOM 1026 CD GLN A 66 5.116 -1.336 -0.820 1.00 0.00 C ATOM 1027 OE1 GLN A 66 5.763 -1.946 -1.672 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.423 -1.954 0.128 1.00 0.00 N ATOM 0 H GLN A 66 7.872 2.024 0.824 1.00 0.00 H new ATOM 0 HA GLN A 66 5.531 2.648 -0.596 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.811 0.383 0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.293 0.437 1.307 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.042 0.513 -0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.539 0.558 -1.719 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.901 -1.410 0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.413 -2.973 0.170 1.00 0.00 H new ATOM 1037 N LEU A 67 5.410 3.056 2.646 1.00 0.00 N ATOM 1038 CA LEU A 67 4.618 3.594 3.743 1.00 0.00 C ATOM 1039 C LEU A 67 4.188 5.019 3.439 1.00 0.00 C ATOM 1040 O LEU A 67 3.008 5.357 3.528 1.00 0.00 O ATOM 1041 CB LEU A 67 5.439 3.558 5.037 1.00 0.00 C ATOM 1042 CG LEU A 67 4.638 3.536 6.341 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.518 4.565 6.310 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.088 2.143 6.603 1.00 0.00 C ATOM 0 H LEU A 67 6.378 2.845 2.889 1.00 0.00 H new ATOM 0 HA LEU A 67 3.724 2.982 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.080 2.676 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.095 4.428 5.052 1.00 0.00 H new ATOM 0 HG LEU A 67 5.309 3.799 7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.964 4.529 7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.942 5.560 6.177 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.844 4.344 5.482 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.521 2.145 7.534 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.435 1.849 5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.913 1.435 6.682 1.00 0.00 H new ATOM 1056 N TYR A 68 5.147 5.844 3.061 1.00 0.00 N ATOM 1057 CA TYR A 68 4.866 7.230 2.724 1.00 0.00 C ATOM 1058 C TYR A 68 3.909 7.290 1.538 1.00 0.00 C ATOM 1059 O TYR A 68 3.152 8.247 1.381 1.00 0.00 O ATOM 1060 CB TYR A 68 6.162 7.974 2.398 1.00 0.00 C ATOM 1061 CG TYR A 68 7.001 8.314 3.615 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.922 7.561 4.783 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.877 9.393 3.591 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.691 7.874 5.888 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.650 9.710 4.692 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.552 8.949 5.837 1.00 0.00 C ATOM 1067 OH TYR A 68 9.319 9.263 6.935 1.00 0.00 O ATOM 0 H TYR A 68 6.129 5.579 2.979 1.00 0.00 H new ATOM 0 HA TYR A 68 4.399 7.713 3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.757 7.365 1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.917 8.895 1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.248 6.718 4.827 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.955 9.994 2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.618 7.279 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 68 9.328 10.550 4.655 1.00 0.00 H new ATOM 0 HH TYR A 68 9.872 10.047 6.734 1.00 0.00 H new ATOM 1077 N ASP A 69 3.966 6.258 0.702 1.00 0.00 N ATOM 1078 CA ASP A 69 3.123 6.176 -0.480 1.00 0.00 C ATOM 1079 C ASP A 69 1.652 6.037 -0.125 1.00 0.00 C ATOM 1080 O ASP A 69 0.810 6.769 -0.650 1.00 0.00 O ATOM 1081 CB ASP A 69 3.550 4.988 -1.340 1.00 0.00 C ATOM 1082 CG ASP A 69 4.733 5.311 -2.232 1.00 0.00 C ATOM 1083 OD1 ASP A 69 5.515 6.219 -1.875 1.00 0.00 O ATOM 1084 OD2 ASP A 69 4.878 4.657 -3.286 1.00 0.00 O ATOM 0 H ASP A 69 4.593 5.463 0.825 1.00 0.00 H new ATOM 0 HA ASP A 69 3.248 7.107 -1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.806 4.149 -0.693 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.710 4.670 -1.957 1.00 0.00 H new ATOM 1089 N HIS A 70 1.337 5.098 0.755 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.050 4.892 1.144 1.00 0.00 C ATOM 1091 C HIS A 70 -0.489 5.922 2.177 1.00 0.00 C ATOM 1092 O HIS A 70 -1.684 6.123 2.396 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.284 3.463 1.638 1.00 0.00 C ATOM 1094 CG HIS A 70 0.480 3.097 2.860 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.257 1.964 2.935 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.573 3.700 4.063 1.00 0.00 C ATOM 1097 CE1 HIS A 70 1.793 1.883 4.133 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.394 2.925 4.840 1.00 0.00 N ATOM 0 H HIS A 70 2.009 4.477 1.206 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.669 5.033 0.258 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.347 3.331 1.837 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.021 2.769 0.840 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.395 1.292 2.180 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.091 4.620 4.358 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.448 1.098 4.480 1.00 0.00 H new ATOM 1107 N TRP A 71 0.479 6.605 2.781 1.00 0.00 N ATOM 1108 CA TRP A 71 0.175 7.645 3.752 1.00 0.00 C ATOM 1109 C TRP A 71 -0.045 8.966 3.023 1.00 0.00 C ATOM 1110 O TRP A 71 -0.847 9.800 3.446 1.00 0.00 O ATOM 1111 CB TRP A 71 1.303 7.788 4.776 1.00 0.00 C ATOM 1112 CG TRP A 71 0.857 7.604 6.198 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.591 7.071 7.219 1.00 0.00 C ATOM 1114 CD2 TRP A 71 -0.417 7.953 6.760 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.854 7.064 8.378 1.00 0.00 N ATOM 1116 CE2 TRP A 71 -0.380 7.599 8.123 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -1.583 8.529 6.247 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -1.463 7.804 8.975 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -2.656 8.729 7.094 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -2.589 8.368 8.445 1.00 0.00 C ATOM 0 H TRP A 71 1.474 6.457 2.615 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.731 7.368 4.290 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.080 7.057 4.551 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.754 8.775 4.671 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.604 6.708 7.128 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.174 6.717 9.282 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.644 8.813 5.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.414 7.527 10.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -3.562 9.171 6.707 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -3.445 8.539 9.081 1.00 0.00 H new ATOM 1131 N ARG A 72 0.664 9.143 1.907 1.00 0.00 N ATOM 1132 CA ARG A 72 0.535 10.353 1.108 1.00 0.00 C ATOM 1133 C ARG A 72 -0.745 10.301 0.283 1.00 0.00 C ATOM 1134 O ARG A 72 -1.376 11.326 0.028 1.00 0.00 O ATOM 1135 CB ARG A 72 1.748 10.518 0.189 1.00 0.00 C ATOM 1136 CG ARG A 72 1.757 11.833 -0.573 1.00 0.00 C ATOM 1137 CD ARG A 72 1.180 11.673 -1.970 1.00 0.00 C ATOM 1138 NE ARG A 72 1.301 12.897 -2.756 1.00 0.00 N ATOM 1139 CZ ARG A 72 0.670 13.102 -3.911 1.00 0.00 C ATOM 1140 NH1 ARG A 72 -0.127 12.168 -4.413 1.00 0.00 N ATOM 1141 NH2 ARG A 72 0.835 14.245 -4.563 1.00 0.00 N ATOM 0 H ARG A 72 1.330 8.463 1.540 1.00 0.00 H new ATOM 0 HA ARG A 72 0.489 11.211 1.779 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.658 10.446 0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.768 9.694 -0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.180 12.577 -0.023 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.778 12.208 -0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.694 10.860 -2.483 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.130 11.391 -1.898 1.00 0.00 H new ATOM 0 HE ARG A 72 1.904 13.639 -2.400 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.259 11.288 -3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.608 12.330 -5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.445 14.967 -4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.352 14.402 -5.447 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.123 9.093 -0.126 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.329 8.919 -0.912 1.00 0.00 C ATOM 1157 C GLY A 73 -3.576 8.914 -0.052 1.00 0.00 C ATOM 1158 O GLY A 73 -4.597 9.493 -0.424 1.00 0.00 O ATOM 0 H GLY A 73 -0.614 8.232 0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.400 9.720 -1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.268 7.982 -1.466 1.00 0.00 H new ATOM 1162 N THR A 74 -3.497 8.262 1.106 1.00 0.00 N ATOM 1163 CA THR A 74 -4.631 8.191 2.019 1.00 0.00 C ATOM 1164 C THR A 74 -4.942 9.567 2.597 1.00 0.00 C ATOM 1165 O THR A 74 -6.102 9.974 2.669 1.00 0.00 O ATOM 1166 CB THR A 74 -4.344 7.198 3.149 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.134 5.897 2.630 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.462 7.107 4.168 1.00 0.00 C ATOM 0 H THR A 74 -2.661 7.777 1.432 1.00 0.00 H new ATOM 0 HA THR A 74 -5.500 7.845 1.459 1.00 0.00 H new ATOM 0 HB THR A 74 -3.451 7.578 3.645 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.295 5.878 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.193 6.386 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.619 8.085 4.624 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.379 6.785 3.674 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.898 10.285 3.004 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.063 11.616 3.571 1.00 0.00 C ATOM 1178 C LEU A 75 -4.102 12.673 2.470 1.00 0.00 C ATOM 1179 O LEU A 75 -5.125 13.324 2.257 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.927 11.923 4.550 1.00 0.00 C ATOM 1181 CG LEU A 75 -3.345 12.683 5.810 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -2.132 12.994 6.671 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -4.083 13.960 5.440 1.00 0.00 C ATOM 0 H LEU A 75 -2.931 9.966 2.951 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.011 11.640 4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.461 10.984 4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.166 12.504 4.029 1.00 0.00 H new ATOM 0 HG LEU A 75 -4.021 12.052 6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -2.448 13.535 7.563 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -1.646 12.064 6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -1.431 13.607 6.104 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -4.373 14.489 6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -3.431 14.597 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -4.974 13.711 4.864 1.00 0.00 H new