USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 442 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 73 ASN : amide:sc= -8.65! C(o=-8.6!,f=-19!) USER MOD Set 1.2: A 75 THR OG1 : rot -35:sc= 0.0116 USER MOD Set 2.1: A 25 LYS NZ :NH3+ -128:sc= -0.201 (180deg=-1.25) USER MOD Set 2.2: A 88 TYR OH : rot 87:sc= 1.39 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -4.29 K(o=-4.3,f=-15!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl 144:sc= -3.42! (180deg=-5.1!) USER MOD Single : A 59 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 64 THR OG1 : rot 83:sc= 0.0831 USER MOD Single : A 74 ASN : amide:sc= -3.13 K(o=-3.1,f=-12!) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -166:sc= -0.0554 (180deg=-0.339) USER MOD Single : A 86 MET CE :methyl -116:sc=-0.00229 (180deg=-2.8!) USER MOD Single : A 89 SER OG : rot 63:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 350 N LYS A 25 -5.572 2.969 2.052 1.00 0.00 N ATOM 351 CA LYS A 25 -4.303 3.520 1.594 1.00 0.00 C ATOM 352 C LYS A 25 -3.977 4.811 2.339 1.00 0.00 C ATOM 353 O LYS A 25 -2.810 5.171 2.493 1.00 0.00 O ATOM 354 CB LYS A 25 -4.351 3.785 0.088 1.00 0.00 C ATOM 355 CG LYS A 25 -3.070 4.385 -0.469 1.00 0.00 C ATOM 356 CD LYS A 25 -3.187 5.893 -0.630 1.00 0.00 C ATOM 357 CE LYS A 25 -1.856 6.514 -1.024 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.808 6.285 0.009 1.00 0.00 N ATOM 0 HA LYS A 25 -3.520 2.791 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.558 2.849 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.181 4.459 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.238 4.152 0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.843 3.931 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.936 6.122 -1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.534 6.334 0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.527 6.094 -1.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.987 7.585 -1.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.368 7.192 0.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.240 5.860 0.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.083 5.643 -0.369 1.00 0.00 H new ATOM 372 N THR A 26 -5.017 5.502 2.800 1.00 0.00 N ATOM 373 CA THR A 26 -4.838 6.753 3.527 1.00 0.00 C ATOM 374 C THR A 26 -4.185 6.503 4.878 1.00 0.00 C ATOM 375 O THR A 26 -3.461 7.353 5.392 1.00 0.00 O ATOM 376 CB THR A 26 -6.170 7.484 3.696 1.00 0.00 C ATOM 377 OG1 THR A 26 -7.255 6.648 3.341 1.00 0.00 O ATOM 378 CG2 THR A 26 -6.260 8.741 2.853 1.00 0.00 C ATOM 0 H THR A 26 -5.989 5.217 2.683 1.00 0.00 H new ATOM 0 HA THR A 26 -4.176 7.391 2.941 1.00 0.00 H new ATOM 0 HB THR A 26 -6.222 7.759 4.749 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.096 7.136 3.459 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.227 9.218 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.464 9.429 3.139 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.154 8.481 1.800 1.00 0.00 H new ATOM 386 N GLN A 27 -4.419 5.323 5.442 1.00 0.00 N ATOM 387 CA GLN A 27 -3.815 4.972 6.720 1.00 0.00 C ATOM 388 C GLN A 27 -2.292 5.014 6.598 1.00 0.00 C ATOM 389 O GLN A 27 -1.580 5.193 7.586 1.00 0.00 O ATOM 390 CB GLN A 27 -4.271 3.581 7.163 1.00 0.00 C ATOM 391 CG GLN A 27 -5.781 3.433 7.246 1.00 0.00 C ATOM 392 CD GLN A 27 -6.295 3.487 8.672 1.00 0.00 C ATOM 393 OE1 GLN A 27 -6.118 4.486 9.369 1.00 0.00 O ATOM 394 NE2 GLN A 27 -6.935 2.411 9.111 1.00 0.00 N ATOM 0 H GLN A 27 -5.016 4.601 5.039 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.134 5.694 7.472 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.880 2.840 6.466 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.839 3.360 8.139 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.252 4.225 6.664 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.075 2.486 6.793 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.058 1.605 8.498 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.304 2.389 10.062 1.00 0.00 H new ATOM 403 N LEU A 28 -1.811 4.852 5.368 1.00 0.00 N ATOM 404 CA LEU A 28 -0.381 4.874 5.081 1.00 0.00 C ATOM 405 C LEU A 28 0.110 6.287 4.807 1.00 0.00 C ATOM 406 O LEU A 28 1.311 6.551 4.741 1.00 0.00 O ATOM 407 CB LEU A 28 -0.086 3.986 3.879 1.00 0.00 C ATOM 408 CG LEU A 28 1.379 3.563 3.725 1.00 0.00 C ATOM 409 CD1 LEU A 28 1.493 2.050 3.619 1.00 0.00 C ATOM 410 CD2 LEU A 28 2.006 4.233 2.510 1.00 0.00 C ATOM 0 H LEU A 28 -2.398 4.703 4.547 1.00 0.00 H new ATOM 0 HA LEU A 28 0.146 4.498 5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.701 3.089 3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.393 4.512 2.975 1.00 0.00 H new ATOM 0 HG LEU A 28 1.922 3.886 4.613 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.541 1.771 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.087 1.590 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.933 1.703 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.046 3.920 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.459 3.944 1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.962 5.316 2.628 1.00 0.00 H new ATOM 422 N ILE A 29 -0.841 7.177 4.646 1.00 0.00 N ATOM 423 CA ILE A 29 -0.564 8.587 4.370 1.00 0.00 C ATOM 424 C ILE A 29 0.105 9.272 5.540 1.00 0.00 C ATOM 425 O ILE A 29 0.649 10.371 5.427 1.00 0.00 O ATOM 426 CB ILE A 29 -1.854 9.339 4.021 1.00 0.00 C ATOM 427 CG1 ILE A 29 -2.480 8.754 2.759 1.00 0.00 C ATOM 428 CG2 ILE A 29 -1.599 10.834 3.865 1.00 0.00 C ATOM 429 CD1 ILE A 29 -1.826 9.201 1.478 1.00 0.00 C ATOM 0 H ILE A 29 -1.835 6.954 4.701 1.00 0.00 H new ATOM 0 HA ILE A 29 0.117 8.610 3.519 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.556 9.214 4.845 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.435 7.666 2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.534 9.028 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.533 11.339 3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.206 11.235 4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.875 10.998 3.066 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.332 8.739 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.894 10.286 1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.778 8.902 1.481 1.00 0.00 H new ATOM 441 N GLU A 30 0.056 8.595 6.643 1.00 0.00 N ATOM 442 CA GLU A 30 0.647 9.073 7.887 1.00 0.00 C ATOM 443 C GLU A 30 2.160 8.917 7.886 1.00 0.00 C ATOM 444 O GLU A 30 2.834 9.229 8.867 1.00 0.00 O ATOM 445 CB GLU A 30 0.034 8.358 9.093 1.00 0.00 C ATOM 446 CG GLU A 30 0.413 8.981 10.426 1.00 0.00 C ATOM 447 CD GLU A 30 1.520 8.222 11.132 1.00 0.00 C ATOM 448 OE1 GLU A 30 1.300 7.044 11.482 1.00 0.00 O ATOM 449 OE2 GLU A 30 2.605 8.807 11.333 1.00 0.00 O ATOM 0 H GLU A 30 -0.396 7.684 6.723 1.00 0.00 H new ATOM 0 HA GLU A 30 0.423 10.137 7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -1.052 8.363 8.995 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.350 7.315 9.086 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.730 10.011 10.264 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.466 9.016 11.069 1.00 0.00 H new ATOM 456 N ALA A 31 2.676 8.432 6.778 1.00 0.00 N ATOM 457 CA ALA A 31 4.109 8.223 6.618 1.00 0.00 C ATOM 458 C ALA A 31 4.775 9.440 5.983 1.00 0.00 C ATOM 459 O ALA A 31 5.945 9.723 6.237 1.00 0.00 O ATOM 460 CB ALA A 31 4.371 6.980 5.780 1.00 0.00 C ATOM 0 H ALA A 31 2.122 8.171 5.963 1.00 0.00 H new ATOM 0 HA ALA A 31 4.542 8.079 7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.446 6.836 5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.938 6.110 6.274 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.917 7.102 4.796 1.00 0.00 H new ATOM 466 N PHE A 32 4.021 10.157 5.155 1.00 0.00 N ATOM 467 CA PHE A 32 4.536 11.344 4.483 1.00 0.00 C ATOM 468 C PHE A 32 4.991 12.394 5.493 1.00 0.00 C ATOM 469 O PHE A 32 5.871 13.205 5.204 1.00 0.00 O ATOM 470 CB PHE A 32 3.466 11.936 3.562 1.00 0.00 C ATOM 471 CG PHE A 32 3.558 11.448 2.145 1.00 0.00 C ATOM 472 CD1 PHE A 32 3.743 10.101 1.872 1.00 0.00 C ATOM 473 CD2 PHE A 32 3.456 12.335 1.085 1.00 0.00 C ATOM 474 CE1 PHE A 32 3.826 9.650 0.568 1.00 0.00 C ATOM 475 CE2 PHE A 32 3.539 11.888 -0.220 1.00 0.00 C ATOM 476 CZ PHE A 32 3.724 10.545 -0.480 1.00 0.00 C ATOM 0 H PHE A 32 3.050 9.936 4.934 1.00 0.00 H new ATOM 0 HA PHE A 32 5.399 11.046 3.887 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.481 11.691 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.552 13.023 3.570 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.823 9.397 2.687 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.310 13.387 1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.971 8.599 0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.459 12.590 -1.037 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.789 10.195 -1.500 1.00 0.00 H new ATOM 486 N TYR A 33 4.387 12.376 6.678 1.00 0.00 N ATOM 487 CA TYR A 33 4.731 13.331 7.725 1.00 0.00 C ATOM 488 C TYR A 33 5.768 12.746 8.681 1.00 0.00 C ATOM 489 O TYR A 33 5.664 12.904 9.898 1.00 0.00 O ATOM 490 CB TYR A 33 3.479 13.741 8.500 1.00 0.00 C ATOM 491 CG TYR A 33 2.312 14.116 7.614 1.00 0.00 C ATOM 492 CD1 TYR A 33 1.456 13.144 7.111 1.00 0.00 C ATOM 493 CD2 TYR A 33 2.067 15.442 7.281 1.00 0.00 C ATOM 494 CE1 TYR A 33 0.390 13.483 6.300 1.00 0.00 C ATOM 495 CE2 TYR A 33 1.002 15.790 6.471 1.00 0.00 C ATOM 496 CZ TYR A 33 0.167 14.807 5.984 1.00 0.00 C ATOM 497 OH TYR A 33 -0.894 15.149 5.177 1.00 0.00 O ATOM 0 H TYR A 33 3.658 11.711 6.936 1.00 0.00 H new ATOM 0 HA TYR A 33 5.161 14.212 7.250 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.180 12.920 9.151 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.721 14.586 9.144 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.627 12.107 7.358 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.719 16.214 7.661 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.265 12.715 5.916 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.825 16.826 6.221 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.911 16.121 5.053 1.00 0.00 H new ATOM 507 N ASN A 34 6.770 12.075 8.123 1.00 0.00 N ATOM 508 CA ASN A 34 7.826 11.470 8.929 1.00 0.00 C ATOM 509 C ASN A 34 8.874 10.803 8.044 1.00 0.00 C ATOM 510 O ASN A 34 9.411 9.750 8.387 1.00 0.00 O ATOM 511 CB ASN A 34 7.235 10.446 9.900 1.00 0.00 C ATOM 512 CG ASN A 34 6.294 9.475 9.215 1.00 0.00 C ATOM 513 OD1 ASN A 34 5.237 9.865 8.719 1.00 0.00 O ATOM 514 ND2 ASN A 34 6.674 8.204 9.184 1.00 0.00 N ATOM 0 H ASN A 34 6.874 11.936 7.118 1.00 0.00 H new ATOM 0 HA ASN A 34 8.310 12.263 9.499 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.044 9.890 10.374 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.700 10.968 10.693 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.081 7.505 8.736 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.559 7.926 9.608 1.00 0.00 H new ATOM 612 N PHE A 42 15.117 6.870 -2.190 1.00 0.00 N ATOM 613 CA PHE A 42 15.465 5.460 -2.055 1.00 0.00 C ATOM 614 C PHE A 42 15.625 5.077 -0.589 1.00 0.00 C ATOM 615 O PHE A 42 16.419 5.676 0.137 1.00 0.00 O ATOM 616 CB PHE A 42 16.756 5.158 -2.817 1.00 0.00 C ATOM 617 CG PHE A 42 16.610 5.256 -4.310 1.00 0.00 C ATOM 618 CD1 PHE A 42 15.895 4.300 -5.013 1.00 0.00 C ATOM 619 CD2 PHE A 42 17.189 6.304 -5.008 1.00 0.00 C ATOM 620 CE1 PHE A 42 15.759 4.386 -6.385 1.00 0.00 C ATOM 621 CE2 PHE A 42 17.056 6.395 -6.380 1.00 0.00 C ATOM 622 CZ PHE A 42 16.340 5.436 -7.069 1.00 0.00 C ATOM 0 HA PHE A 42 14.653 4.869 -2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 42 17.532 5.850 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 42 17.095 4.155 -2.558 1.00 0.00 H new ATOM 0 HD1 PHE A 42 15.439 3.478 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 42 17.750 7.057 -4.474 1.00 0.00 H new ATOM 0 HE1 PHE A 42 15.200 3.634 -6.922 1.00 0.00 H new ATOM 0 HE2 PHE A 42 17.512 7.216 -6.914 1.00 0.00 H new ATOM 0 HZ PHE A 42 16.234 5.507 -8.141 1.00 0.00 H new ATOM 632 N VAL A 43 14.869 4.071 -0.161 1.00 0.00 N ATOM 633 CA VAL A 43 14.928 3.604 1.219 1.00 0.00 C ATOM 634 C VAL A 43 15.138 2.094 1.275 1.00 0.00 C ATOM 635 O VAL A 43 14.367 1.328 0.695 1.00 0.00 O ATOM 636 CB VAL A 43 13.644 3.967 1.992 1.00 0.00 C ATOM 637 CG1 VAL A 43 12.428 3.315 1.354 1.00 0.00 C ATOM 638 CG2 VAL A 43 13.767 3.566 3.455 1.00 0.00 C ATOM 0 H VAL A 43 14.209 3.564 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 43 15.775 4.104 1.689 1.00 0.00 H new ATOM 0 HB VAL A 43 13.512 5.048 1.945 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.534 3.585 1.916 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.328 3.660 0.325 1.00 0.00 H new ATOM 0 HG13 VAL A 43 12.549 2.232 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 43 12.851 3.831 3.983 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.928 2.490 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 43 14.610 4.090 3.906 1.00 0.00 H new ATOM 648 N SER A 44 16.184 1.673 1.975 1.00 0.00 N ATOM 649 CA SER A 44 16.495 0.255 2.105 1.00 0.00 C ATOM 650 C SER A 44 15.558 -0.419 3.102 1.00 0.00 C ATOM 651 O SER A 44 15.111 0.201 4.068 1.00 0.00 O ATOM 652 CB SER A 44 17.948 0.068 2.547 1.00 0.00 C ATOM 653 OG SER A 44 18.106 0.365 3.924 1.00 0.00 O ATOM 0 H SER A 44 16.831 2.293 2.461 1.00 0.00 H new ATOM 0 HA SER A 44 16.356 -0.212 1.130 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.260 -0.959 2.355 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.597 0.714 1.956 1.00 0.00 H new ATOM 0 HG SER A 44 19.043 0.236 4.181 1.00 0.00 H new ATOM 659 N VAL A 45 15.267 -1.694 2.862 1.00 0.00 N ATOM 660 CA VAL A 45 14.388 -2.458 3.737 1.00 0.00 C ATOM 661 C VAL A 45 14.932 -2.487 5.161 1.00 0.00 C ATOM 662 O VAL A 45 14.175 -2.395 6.128 1.00 0.00 O ATOM 663 CB VAL A 45 14.214 -3.904 3.230 1.00 0.00 C ATOM 664 CG1 VAL A 45 13.285 -4.691 4.140 1.00 0.00 C ATOM 665 CG2 VAL A 45 13.692 -3.915 1.803 1.00 0.00 C ATOM 0 H VAL A 45 15.629 -2.220 2.066 1.00 0.00 H new ATOM 0 HA VAL A 45 13.417 -1.963 3.732 1.00 0.00 H new ATOM 0 HB VAL A 45 15.193 -4.384 3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.179 -5.707 3.761 1.00 0.00 H new ATOM 0 HG12 VAL A 45 13.701 -4.721 5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 45 12.307 -4.210 4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 45 13.577 -4.945 1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.727 -3.411 1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 45 14.398 -3.397 1.153 1.00 0.00 H new ATOM 675 N GLU A 46 16.248 -2.621 5.281 1.00 0.00 N ATOM 676 CA GLU A 46 16.898 -2.668 6.587 1.00 0.00 C ATOM 677 C GLU A 46 16.555 -1.431 7.413 1.00 0.00 C ATOM 678 O GLU A 46 16.504 -1.490 8.641 1.00 0.00 O ATOM 679 CB GLU A 46 18.415 -2.780 6.417 1.00 0.00 C ATOM 680 CG GLU A 46 18.838 -3.785 5.359 1.00 0.00 C ATOM 681 CD GLU A 46 20.306 -4.151 5.455 1.00 0.00 C ATOM 682 OE1 GLU A 46 20.842 -4.161 6.583 1.00 0.00 O ATOM 683 OE2 GLU A 46 20.919 -4.430 4.403 1.00 0.00 O ATOM 0 H GLU A 46 16.887 -2.699 4.490 1.00 0.00 H new ATOM 0 HA GLU A 46 16.531 -3.547 7.118 1.00 0.00 H new ATOM 0 HB2 GLU A 46 18.816 -1.801 6.156 1.00 0.00 H new ATOM 0 HB3 GLU A 46 18.859 -3.062 7.372 1.00 0.00 H new ATOM 0 HG2 GLU A 46 18.235 -4.688 5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 46 18.634 -3.374 4.370 1.00 0.00 H new ATOM 690 N GLU A 47 16.321 -0.316 6.731 1.00 0.00 N ATOM 691 CA GLU A 47 15.981 0.933 7.401 1.00 0.00 C ATOM 692 C GLU A 47 14.470 1.138 7.435 1.00 0.00 C ATOM 693 O GLU A 47 13.933 1.732 8.370 1.00 0.00 O ATOM 694 CB GLU A 47 16.651 2.113 6.696 1.00 0.00 C ATOM 695 CG GLU A 47 16.809 3.340 7.580 1.00 0.00 C ATOM 696 CD GLU A 47 17.650 3.067 8.811 1.00 0.00 C ATOM 697 OE1 GLU A 47 18.773 2.543 8.659 1.00 0.00 O ATOM 698 OE2 GLU A 47 17.185 3.378 9.928 1.00 0.00 O ATOM 0 H GLU A 47 16.361 -0.252 5.714 1.00 0.00 H new ATOM 0 HA GLU A 47 16.345 0.877 8.427 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.634 1.803 6.340 1.00 0.00 H new ATOM 0 HB3 GLU A 47 16.064 2.381 5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 47 17.267 4.143 7.002 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.824 3.691 7.888 1.00 0.00 H new ATOM 705 N PHE A 48 13.789 0.643 6.406 1.00 0.00 N ATOM 706 CA PHE A 48 12.339 0.774 6.311 1.00 0.00 C ATOM 707 C PHE A 48 11.650 0.134 7.513 1.00 0.00 C ATOM 708 O PHE A 48 10.689 0.682 8.052 1.00 0.00 O ATOM 709 CB PHE A 48 11.835 0.132 5.017 1.00 0.00 C ATOM 710 CG PHE A 48 10.813 0.960 4.291 1.00 0.00 C ATOM 711 CD1 PHE A 48 9.839 1.659 4.989 1.00 0.00 C ATOM 712 CD2 PHE A 48 10.827 1.040 2.908 1.00 0.00 C ATOM 713 CE1 PHE A 48 8.900 2.421 4.322 1.00 0.00 C ATOM 714 CE2 PHE A 48 9.889 1.800 2.234 1.00 0.00 C ATOM 715 CZ PHE A 48 8.926 2.492 2.942 1.00 0.00 C ATOM 0 H PHE A 48 14.219 0.147 5.625 1.00 0.00 H new ATOM 0 HA PHE A 48 12.095 1.836 6.303 1.00 0.00 H new ATOM 0 HB2 PHE A 48 12.683 -0.045 4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.403 -0.841 5.249 1.00 0.00 H new ATOM 0 HD1 PHE A 48 9.815 1.607 6.067 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.579 0.502 2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 48 8.147 2.960 4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.909 1.852 1.155 1.00 0.00 H new ATOM 0 HZ PHE A 48 8.194 3.088 2.418 1.00 0.00 H new ATOM 725 N ARG A 49 12.146 -1.027 7.927 1.00 0.00 N ATOM 726 CA ARG A 49 11.575 -1.740 9.064 1.00 0.00 C ATOM 727 C ARG A 49 11.588 -0.870 10.318 1.00 0.00 C ATOM 728 O ARG A 49 10.577 -0.750 11.011 1.00 0.00 O ATOM 729 CB ARG A 49 12.347 -3.035 9.322 1.00 0.00 C ATOM 730 CG ARG A 49 12.289 -4.019 8.165 1.00 0.00 C ATOM 731 CD ARG A 49 13.594 -4.786 8.016 1.00 0.00 C ATOM 732 NE ARG A 49 13.451 -6.190 8.397 1.00 0.00 N ATOM 733 CZ ARG A 49 13.461 -6.620 9.657 1.00 0.00 C ATOM 734 NH1 ARG A 49 13.607 -5.762 10.659 1.00 0.00 N ATOM 735 NH2 ARG A 49 13.324 -7.914 9.915 1.00 0.00 N ATOM 0 H ARG A 49 12.942 -1.494 7.493 1.00 0.00 H new ATOM 0 HA ARG A 49 10.540 -1.983 8.823 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.389 -2.792 9.529 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.948 -3.514 10.216 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.470 -4.721 8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.074 -3.483 7.241 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.935 -4.724 6.983 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.361 -4.319 8.634 1.00 0.00 H new ATOM 0 HE ARG A 49 13.337 -6.880 7.655 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.712 -4.766 10.466 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.614 -6.099 11.622 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.211 -8.578 9.149 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.331 -8.245 10.880 1.00 0.00 H new ATOM 749 N GLY A 50 12.736 -0.264 10.602 1.00 0.00 N ATOM 750 CA GLY A 50 12.856 0.587 11.770 1.00 0.00 C ATOM 751 C GLY A 50 11.885 1.751 11.740 1.00 0.00 C ATOM 752 O GLY A 50 11.475 2.253 12.788 1.00 0.00 O ATOM 0 H GLY A 50 13.585 -0.347 10.044 1.00 0.00 H new ATOM 0 HA2 GLY A 50 12.680 -0.006 12.668 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.875 0.969 11.835 1.00 0.00 H new ATOM 756 N ILE A 51 11.516 2.182 10.538 1.00 0.00 N ATOM 757 CA ILE A 51 10.588 3.294 10.375 1.00 0.00 C ATOM 758 C ILE A 51 9.143 2.809 10.410 1.00 0.00 C ATOM 759 O ILE A 51 8.310 3.354 11.133 1.00 0.00 O ATOM 760 CB ILE A 51 10.825 4.043 9.049 1.00 0.00 C ATOM 761 CG1 ILE A 51 12.316 4.322 8.842 1.00 0.00 C ATOM 762 CG2 ILE A 51 10.033 5.342 9.027 1.00 0.00 C ATOM 763 CD1 ILE A 51 12.746 4.238 7.394 1.00 0.00 C ATOM 0 H ILE A 51 11.846 1.777 9.662 1.00 0.00 H new ATOM 0 HA ILE A 51 10.768 3.976 11.206 1.00 0.00 H new ATOM 0 HB ILE A 51 10.480 3.410 8.231 1.00 0.00 H new ATOM 0 HG12 ILE A 51 12.549 5.315 9.226 1.00 0.00 H new ATOM 0 HG13 ILE A 51 12.896 3.609 9.428 1.00 0.00 H new ATOM 0 HG21 ILE A 51 10.210 5.860 8.085 1.00 0.00 H new ATOM 0 HG22 ILE A 51 8.970 5.122 9.126 1.00 0.00 H new ATOM 0 HG23 ILE A 51 10.351 5.976 9.855 1.00 0.00 H new ATOM 0 HD11 ILE A 51 13.813 4.446 7.319 1.00 0.00 H new ATOM 0 HD12 ILE A 51 12.544 3.237 7.012 1.00 0.00 H new ATOM 0 HD13 ILE A 51 12.191 4.970 6.807 1.00 0.00 H new ATOM 775 N ILE A 52 8.855 1.785 9.615 1.00 0.00 N ATOM 776 CA ILE A 52 7.510 1.224 9.541 1.00 0.00 C ATOM 777 C ILE A 52 7.030 0.751 10.913 1.00 0.00 C ATOM 778 O ILE A 52 5.868 0.940 11.272 1.00 0.00 O ATOM 779 CB ILE A 52 7.451 0.053 8.533 1.00 0.00 C ATOM 780 CG1 ILE A 52 6.043 -0.076 7.951 1.00 0.00 C ATOM 781 CG2 ILE A 52 7.884 -1.255 9.182 1.00 0.00 C ATOM 782 CD1 ILE A 52 5.825 0.765 6.714 1.00 0.00 C ATOM 0 H ILE A 52 9.536 1.325 9.011 1.00 0.00 H new ATOM 0 HA ILE A 52 6.847 2.018 9.196 1.00 0.00 H new ATOM 0 HB ILE A 52 8.147 0.269 7.722 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.853 -1.122 7.709 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.316 0.213 8.710 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.832 -2.060 8.449 1.00 0.00 H new ATOM 0 HG22 ILE A 52 8.908 -1.160 9.544 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.223 -1.483 10.018 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.806 0.625 6.354 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.984 1.816 6.956 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.528 0.461 5.939 1.00 0.00 H new ATOM 794 N ARG A 53 7.932 0.132 11.672 1.00 0.00 N ATOM 795 CA ARG A 53 7.600 -0.372 13.003 1.00 0.00 C ATOM 796 C ARG A 53 6.857 0.680 13.821 1.00 0.00 C ATOM 797 O ARG A 53 5.671 0.530 14.112 1.00 0.00 O ATOM 798 CB ARG A 53 8.873 -0.800 13.737 1.00 0.00 C ATOM 799 CG ARG A 53 9.301 -2.226 13.432 1.00 0.00 C ATOM 800 CD ARG A 53 10.565 -2.603 14.190 1.00 0.00 C ATOM 801 NE ARG A 53 10.269 -3.297 15.439 1.00 0.00 N ATOM 802 CZ ARG A 53 9.876 -4.566 15.507 1.00 0.00 C ATOM 803 NH1 ARG A 53 9.730 -5.284 14.399 1.00 0.00 N ATOM 804 NH2 ARG A 53 9.627 -5.122 16.685 1.00 0.00 N ATOM 0 H ARG A 53 8.898 -0.033 11.388 1.00 0.00 H new ATOM 0 HA ARG A 53 6.946 -1.235 12.883 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.683 -0.121 13.469 1.00 0.00 H new ATOM 0 HB3 ARG A 53 8.715 -0.699 14.811 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.498 -2.913 13.698 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.472 -2.335 12.361 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.188 -3.239 13.561 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.141 -1.703 14.404 1.00 0.00 H new ATOM 0 HE ARG A 53 10.369 -2.778 16.312 1.00 0.00 H new ATOM 0 HH11 ARG A 53 9.920 -4.863 13.490 1.00 0.00 H new ATOM 0 HH12 ARG A 53 9.428 -6.257 14.458 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.737 -4.576 17.540 1.00 0.00 H new ATOM 0 HH22 ARG A 53 9.326 -6.095 16.736 1.00 0.00 H new ATOM 818 N ASP A 54 7.562 1.746 14.182 1.00 0.00 N ATOM 819 CA ASP A 54 6.967 2.826 14.961 1.00 0.00 C ATOM 820 C ASP A 54 6.435 3.931 14.049 1.00 0.00 C ATOM 821 O ASP A 54 6.147 5.037 14.504 1.00 0.00 O ATOM 822 CB ASP A 54 7.993 3.405 15.936 1.00 0.00 C ATOM 823 CG ASP A 54 7.343 4.142 17.090 1.00 0.00 C ATOM 824 OD1 ASP A 54 6.783 3.470 17.982 1.00 0.00 O ATOM 825 OD2 ASP A 54 7.395 5.390 17.103 1.00 0.00 O ATOM 0 H ASP A 54 8.545 1.886 13.948 1.00 0.00 H new ATOM 0 HA ASP A 54 6.131 2.413 15.525 1.00 0.00 H new ATOM 0 HB2 ASP A 54 8.614 2.599 16.327 1.00 0.00 H new ATOM 0 HB3 ASP A 54 8.655 4.086 15.401 1.00 0.00 H new ATOM 830 N GLY A 55 6.311 3.625 12.758 1.00 0.00 N ATOM 831 CA GLY A 55 5.818 4.606 11.809 1.00 0.00 C ATOM 832 C GLY A 55 4.437 4.263 11.280 1.00 0.00 C ATOM 833 O GLY A 55 3.502 5.053 11.413 1.00 0.00 O ATOM 0 H GLY A 55 6.543 2.717 12.355 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.787 5.585 12.287 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.515 4.681 10.974 1.00 0.00 H new ATOM 837 N LEU A 56 4.313 3.086 10.676 1.00 0.00 N ATOM 838 CA LEU A 56 3.038 2.646 10.121 1.00 0.00 C ATOM 839 C LEU A 56 2.682 1.243 10.611 1.00 0.00 C ATOM 840 O LEU A 56 3.530 0.351 10.630 1.00 0.00 O ATOM 841 CB LEU A 56 3.094 2.661 8.592 1.00 0.00 C ATOM 842 CG LEU A 56 3.842 3.849 7.983 1.00 0.00 C ATOM 843 CD1 LEU A 56 3.939 3.705 6.472 1.00 0.00 C ATOM 844 CD2 LEU A 56 3.157 5.154 8.354 1.00 0.00 C ATOM 0 H LEU A 56 5.078 2.421 10.558 1.00 0.00 H new ATOM 0 HA LEU A 56 2.266 3.337 10.460 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.568 1.740 8.252 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.075 2.657 8.206 1.00 0.00 H new ATOM 0 HG LEU A 56 4.854 3.863 8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 56 4.474 4.560 6.059 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.475 2.788 6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.937 3.664 6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.702 5.989 7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.134 5.148 7.977 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.143 5.262 9.439 1.00 0.00 H new ATOM 856 N PRO A 57 1.416 1.025 11.014 1.00 0.00 N ATOM 857 CA PRO A 57 0.956 -0.275 11.501 1.00 0.00 C ATOM 858 C PRO A 57 0.673 -1.250 10.364 1.00 0.00 C ATOM 859 O PRO A 57 -0.399 -1.222 9.761 1.00 0.00 O ATOM 860 CB PRO A 57 -0.334 0.072 12.241 1.00 0.00 C ATOM 861 CG PRO A 57 -0.867 1.262 11.520 1.00 0.00 C ATOM 862 CD PRO A 57 0.332 2.031 11.026 1.00 0.00 C ATOM 0 HA PRO A 57 1.702 -0.772 12.121 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.041 -0.757 12.216 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.142 0.296 13.290 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.504 0.960 10.689 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -1.477 1.877 12.182 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.160 2.445 10.033 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.570 2.867 11.684 1.00 0.00 H new ATOM 870 N MET A 58 1.644 -2.109 10.077 1.00 0.00 N ATOM 871 CA MET A 58 1.503 -3.092 9.012 1.00 0.00 C ATOM 872 C MET A 58 1.861 -4.488 9.512 1.00 0.00 C ATOM 873 O MET A 58 2.812 -4.662 10.273 1.00 0.00 O ATOM 874 CB MET A 58 2.393 -2.716 7.823 1.00 0.00 C ATOM 875 CG MET A 58 1.620 -2.474 6.537 1.00 0.00 C ATOM 876 SD MET A 58 2.563 -1.527 5.323 1.00 0.00 S ATOM 877 CE MET A 58 3.755 -2.750 4.778 1.00 0.00 C ATOM 0 H MET A 58 2.538 -2.144 10.568 1.00 0.00 H new ATOM 0 HA MET A 58 0.462 -3.098 8.689 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.958 -1.818 8.072 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.118 -3.512 7.657 1.00 0.00 H new ATOM 0 HG2 MET A 58 1.336 -3.433 6.103 1.00 0.00 H new ATOM 0 HG3 MET A 58 0.696 -1.943 6.768 1.00 0.00 H new ATOM 0 HE1 MET A 58 3.950 -2.619 3.714 1.00 0.00 H new ATOM 0 HE2 MET A 58 4.684 -2.626 5.335 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.357 -3.749 4.954 1.00 0.00 H new ATOM 887 N THR A 59 1.094 -5.481 9.072 1.00 0.00 N ATOM 888 CA THR A 59 1.332 -6.867 9.468 1.00 0.00 C ATOM 889 C THR A 59 2.501 -7.459 8.683 1.00 0.00 C ATOM 890 O THR A 59 2.725 -7.103 7.527 1.00 0.00 O ATOM 891 CB THR A 59 0.073 -7.710 9.249 1.00 0.00 C ATOM 892 OG1 THR A 59 -0.826 -7.055 8.369 1.00 0.00 O ATOM 893 CG2 THR A 59 -0.673 -8.013 10.531 1.00 0.00 C ATOM 0 H THR A 59 0.303 -5.353 8.441 1.00 0.00 H new ATOM 0 HA THR A 59 1.583 -6.879 10.529 1.00 0.00 H new ATOM 0 HB THR A 59 0.425 -8.649 8.822 1.00 0.00 H new ATOM 0 HG1 THR A 59 -1.623 -7.611 8.242 1.00 0.00 H new ATOM 0 HG21 THR A 59 -1.555 -8.613 10.306 1.00 0.00 H new ATOM 0 HG22 THR A 59 -0.022 -8.565 11.209 1.00 0.00 H new ATOM 0 HG23 THR A 59 -0.980 -7.080 11.002 1.00 0.00 H new ATOM 901 N GLU A 60 3.235 -8.372 9.320 1.00 0.00 N ATOM 902 CA GLU A 60 4.385 -9.026 8.689 1.00 0.00 C ATOM 903 C GLU A 60 4.100 -9.344 7.230 1.00 0.00 C ATOM 904 O GLU A 60 4.866 -8.985 6.340 1.00 0.00 O ATOM 905 CB GLU A 60 4.728 -10.319 9.429 1.00 0.00 C ATOM 906 CG GLU A 60 3.512 -11.152 9.811 1.00 0.00 C ATOM 907 CD GLU A 60 3.822 -12.177 10.884 1.00 0.00 C ATOM 908 OE1 GLU A 60 4.992 -12.605 10.975 1.00 0.00 O ATOM 909 OE2 GLU A 60 2.896 -12.552 11.632 1.00 0.00 O ATOM 0 H GLU A 60 3.054 -8.677 10.276 1.00 0.00 H new ATOM 0 HA GLU A 60 5.229 -8.339 8.740 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.386 -10.921 8.803 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.286 -10.072 10.332 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.720 -10.491 10.163 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.132 -11.662 8.925 1.00 0.00 H new ATOM 916 N ALA A 61 2.986 -10.014 7.001 1.00 0.00 N ATOM 917 CA ALA A 61 2.569 -10.388 5.660 1.00 0.00 C ATOM 918 C ALA A 61 2.661 -9.202 4.711 1.00 0.00 C ATOM 919 O ALA A 61 3.284 -9.289 3.662 1.00 0.00 O ATOM 920 CB ALA A 61 1.155 -10.942 5.689 1.00 0.00 C ATOM 0 H ALA A 61 2.346 -10.314 7.736 1.00 0.00 H new ATOM 0 HA ALA A 61 3.242 -11.163 5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.852 -11.219 4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.122 -11.821 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 61 0.475 -10.183 6.076 1.00 0.00 H new ATOM 926 N GLU A 62 2.050 -8.087 5.091 1.00 0.00 N ATOM 927 CA GLU A 62 2.090 -6.888 4.258 1.00 0.00 C ATOM 928 C GLU A 62 3.534 -6.509 3.963 1.00 0.00 C ATOM 929 O GLU A 62 3.965 -6.513 2.812 1.00 0.00 O ATOM 930 CB GLU A 62 1.377 -5.709 4.935 1.00 0.00 C ATOM 931 CG GLU A 62 0.342 -6.113 5.969 1.00 0.00 C ATOM 932 CD GLU A 62 -0.695 -5.034 6.212 1.00 0.00 C ATOM 933 OE1 GLU A 62 -1.525 -4.797 5.311 1.00 0.00 O ATOM 934 OE2 GLU A 62 -0.676 -4.429 7.304 1.00 0.00 O ATOM 0 H GLU A 62 1.526 -7.986 5.960 1.00 0.00 H new ATOM 0 HA GLU A 62 1.569 -7.111 3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.123 -5.075 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.891 -5.105 4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.158 -7.024 5.640 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.844 -6.346 6.908 1.00 0.00 H new ATOM 941 N ILE A 63 4.279 -6.194 5.019 1.00 0.00 N ATOM 942 CA ILE A 63 5.687 -5.818 4.884 1.00 0.00 C ATOM 943 C ILE A 63 6.477 -6.910 4.175 1.00 0.00 C ATOM 944 O ILE A 63 7.034 -6.689 3.103 1.00 0.00 O ATOM 945 CB ILE A 63 6.348 -5.556 6.250 1.00 0.00 C ATOM 946 CG1 ILE A 63 5.422 -4.751 7.155 1.00 0.00 C ATOM 947 CG2 ILE A 63 7.674 -4.835 6.066 1.00 0.00 C ATOM 948 CD1 ILE A 63 4.785 -5.593 8.232 1.00 0.00 C ATOM 0 H ILE A 63 3.933 -6.191 5.979 1.00 0.00 H new ATOM 0 HA ILE A 63 5.703 -4.900 4.297 1.00 0.00 H new ATOM 0 HB ILE A 63 6.538 -6.517 6.729 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.987 -3.942 7.618 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.641 -4.289 6.551 1.00 0.00 H new ATOM 0 HG21 ILE A 63 8.129 -4.657 7.040 1.00 0.00 H new ATOM 0 HG22 ILE A 63 8.341 -5.449 5.461 1.00 0.00 H new ATOM 0 HG23 ILE A 63 7.504 -3.882 5.565 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.136 -4.968 8.846 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.196 -6.387 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.562 -6.033 8.857 1.00 0.00 H new ATOM 960 N THR A 64 6.517 -8.085 4.789 1.00 0.00 N ATOM 961 CA THR A 64 7.235 -9.226 4.236 1.00 0.00 C ATOM 962 C THR A 64 6.818 -9.489 2.796 1.00 0.00 C ATOM 963 O THR A 64 7.662 -9.617 1.909 1.00 0.00 O ATOM 964 CB THR A 64 6.961 -10.466 5.079 1.00 0.00 C ATOM 965 OG1 THR A 64 7.496 -10.318 6.382 1.00 0.00 O ATOM 966 CG2 THR A 64 7.528 -11.737 4.488 1.00 0.00 C ATOM 0 H THR A 64 6.056 -8.274 5.679 1.00 0.00 H new ATOM 0 HA THR A 64 8.301 -8.997 4.251 1.00 0.00 H new ATOM 0 HB THR A 64 5.875 -10.556 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 64 6.867 -9.814 6.939 1.00 0.00 H new ATOM 0 HG21 THR A 64 7.295 -12.578 5.141 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.089 -11.909 3.505 1.00 0.00 H new ATOM 0 HG23 THR A 64 8.610 -11.642 4.391 1.00 0.00 H new ATOM 974 N GLU A 65 5.510 -9.565 2.566 1.00 0.00 N ATOM 975 CA GLU A 65 5.001 -9.810 1.221 1.00 0.00 C ATOM 976 C GLU A 65 5.321 -8.643 0.314 1.00 0.00 C ATOM 977 O GLU A 65 5.266 -8.745 -0.911 1.00 0.00 O ATOM 978 CB GLU A 65 3.497 -10.068 1.233 1.00 0.00 C ATOM 979 CG GLU A 65 2.959 -10.604 -0.084 1.00 0.00 C ATOM 980 CD GLU A 65 3.138 -12.102 -0.219 1.00 0.00 C ATOM 981 OE1 GLU A 65 4.253 -12.594 0.054 1.00 0.00 O ATOM 982 OE2 GLU A 65 2.163 -12.786 -0.598 1.00 0.00 O ATOM 0 H GLU A 65 4.792 -9.462 3.283 1.00 0.00 H new ATOM 0 HA GLU A 65 5.494 -10.704 0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 65 3.265 -10.779 2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 65 2.980 -9.140 1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.900 -10.359 -0.166 1.00 0.00 H new ATOM 0 HG3 GLU A 65 3.466 -10.105 -0.910 1.00 0.00 H new ATOM 989 N PHE A 66 5.671 -7.547 0.940 1.00 0.00 N ATOM 990 CA PHE A 66 6.031 -6.338 0.225 1.00 0.00 C ATOM 991 C PHE A 66 7.546 -6.240 0.074 1.00 0.00 C ATOM 992 O PHE A 66 8.047 -5.588 -0.840 1.00 0.00 O ATOM 993 CB PHE A 66 5.494 -5.094 0.941 1.00 0.00 C ATOM 994 CG PHE A 66 4.103 -4.706 0.520 1.00 0.00 C ATOM 995 CD1 PHE A 66 3.734 -4.734 -0.816 1.00 0.00 C ATOM 996 CD2 PHE A 66 3.164 -4.312 1.461 1.00 0.00 C ATOM 997 CE1 PHE A 66 2.457 -4.376 -1.204 1.00 0.00 C ATOM 998 CE2 PHE A 66 1.887 -3.954 1.078 1.00 0.00 C ATOM 999 CZ PHE A 66 1.532 -3.986 -0.256 1.00 0.00 C ATOM 0 H PHE A 66 5.716 -7.463 1.956 1.00 0.00 H new ATOM 0 HA PHE A 66 5.578 -6.386 -0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.502 -5.273 2.016 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.168 -4.258 0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 66 4.453 -5.039 -1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.435 -4.285 2.506 1.00 0.00 H new ATOM 0 HE1 PHE A 66 2.183 -4.401 -2.248 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.166 -3.649 1.822 1.00 0.00 H new ATOM 0 HZ PHE A 66 0.533 -3.707 -0.557 1.00 0.00 H new ATOM 1009 N PHE A 67 8.271 -6.898 0.977 1.00 0.00 N ATOM 1010 CA PHE A 67 9.728 -6.888 0.944 1.00 0.00 C ATOM 1011 C PHE A 67 10.254 -7.907 -0.062 1.00 0.00 C ATOM 1012 O PHE A 67 11.329 -7.731 -0.636 1.00 0.00 O ATOM 1013 CB PHE A 67 10.288 -7.188 2.337 1.00 0.00 C ATOM 1014 CG PHE A 67 10.282 -6.011 3.283 1.00 0.00 C ATOM 1015 CD1 PHE A 67 9.980 -4.728 2.841 1.00 0.00 C ATOM 1016 CD2 PHE A 67 10.586 -6.195 4.623 1.00 0.00 C ATOM 1017 CE1 PHE A 67 9.981 -3.659 3.718 1.00 0.00 C ATOM 1018 CE2 PHE A 67 10.589 -5.129 5.502 1.00 0.00 C ATOM 1019 CZ PHE A 67 10.287 -3.860 5.049 1.00 0.00 C ATOM 0 H PHE A 67 7.871 -7.444 1.740 1.00 0.00 H new ATOM 0 HA PHE A 67 10.057 -5.896 0.633 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.708 -7.997 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 67 11.311 -7.549 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 67 9.742 -4.564 1.800 1.00 0.00 H new ATOM 0 HD2 PHE A 67 10.824 -7.185 4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 67 9.743 -2.668 3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 67 10.828 -5.288 6.543 1.00 0.00 H new ATOM 0 HZ PHE A 67 10.290 -3.026 5.735 1.00 0.00 H new ATOM 1029 N GLU A 68 9.488 -8.973 -0.271 1.00 0.00 N ATOM 1030 CA GLU A 68 9.875 -10.020 -1.209 1.00 0.00 C ATOM 1031 C GLU A 68 9.260 -9.773 -2.585 1.00 0.00 C ATOM 1032 O GLU A 68 9.823 -10.171 -3.605 1.00 0.00 O ATOM 1033 CB GLU A 68 9.441 -11.389 -0.683 1.00 0.00 C ATOM 1034 CG GLU A 68 9.787 -11.616 0.779 1.00 0.00 C ATOM 1035 CD GLU A 68 10.253 -13.031 1.056 1.00 0.00 C ATOM 1036 OE1 GLU A 68 10.829 -13.657 0.140 1.00 0.00 O ATOM 1037 OE2 GLU A 68 10.043 -13.516 2.187 1.00 0.00 O ATOM 0 H GLU A 68 8.596 -9.134 0.197 1.00 0.00 H new ATOM 0 HA GLU A 68 10.960 -10.003 -1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 68 8.364 -11.494 -0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.913 -12.166 -1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 68 10.568 -10.916 1.076 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.913 -11.399 1.393 1.00 0.00 H new ATOM 1044 N ALA A 69 8.105 -9.117 -2.605 1.00 0.00 N ATOM 1045 CA ALA A 69 7.415 -8.820 -3.857 1.00 0.00 C ATOM 1046 C ALA A 69 7.922 -7.538 -4.489 1.00 0.00 C ATOM 1047 O ALA A 69 7.617 -7.226 -5.641 1.00 0.00 O ATOM 1048 CB ALA A 69 5.922 -8.730 -3.620 1.00 0.00 C ATOM 0 H ALA A 69 7.626 -8.781 -1.770 1.00 0.00 H new ATOM 0 HA ALA A 69 7.623 -9.635 -4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 69 5.417 -8.508 -4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 69 5.558 -9.680 -3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 69 5.715 -7.937 -2.901 1.00 0.00 H new ATOM 1054 N ALA A 70 8.696 -6.813 -3.722 1.00 0.00 N ATOM 1055 CA ALA A 70 9.273 -5.551 -4.169 1.00 0.00 C ATOM 1056 C ALA A 70 10.747 -5.718 -4.521 1.00 0.00 C ATOM 1057 O ALA A 70 11.274 -5.018 -5.386 1.00 0.00 O ATOM 1058 CB ALA A 70 9.101 -4.482 -3.100 1.00 0.00 C ATOM 0 H ALA A 70 8.950 -7.073 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 70 8.744 -5.236 -5.068 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.537 -3.546 -3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.040 -4.336 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.603 -4.798 -2.186 1.00 0.00 H new ATOM 1064 N ASP A 71 11.409 -6.650 -3.843 1.00 0.00 N ATOM 1065 CA ASP A 71 12.822 -6.912 -4.083 1.00 0.00 C ATOM 1066 C ASP A 71 13.037 -8.355 -4.539 1.00 0.00 C ATOM 1067 O ASP A 71 13.132 -9.265 -3.714 1.00 0.00 O ATOM 1068 CB ASP A 71 13.633 -6.640 -2.814 1.00 0.00 C ATOM 1069 CG ASP A 71 15.053 -6.201 -3.116 1.00 0.00 C ATOM 1070 OD1 ASP A 71 15.310 -5.775 -4.262 1.00 0.00 O ATOM 1071 OD2 ASP A 71 15.905 -6.282 -2.208 1.00 0.00 O ATOM 0 H ASP A 71 10.988 -7.237 -3.122 1.00 0.00 H new ATOM 0 HA ASP A 71 13.163 -6.245 -4.875 1.00 0.00 H new ATOM 0 HB2 ASP A 71 13.135 -5.869 -2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.657 -7.541 -2.202 1.00 0.00 H new ATOM 1076 N PRO A 72 13.113 -8.588 -5.862 1.00 0.00 N ATOM 1077 CA PRO A 72 13.314 -9.933 -6.416 1.00 0.00 C ATOM 1078 C PRO A 72 14.672 -10.517 -6.041 1.00 0.00 C ATOM 1079 O PRO A 72 14.800 -11.720 -5.814 1.00 0.00 O ATOM 1080 CB PRO A 72 13.220 -9.721 -7.929 1.00 0.00 C ATOM 1081 CG PRO A 72 13.527 -8.279 -8.136 1.00 0.00 C ATOM 1082 CD PRO A 72 13.008 -7.567 -6.920 1.00 0.00 C ATOM 0 HA PRO A 72 12.582 -10.643 -6.030 1.00 0.00 H new ATOM 0 HB2 PRO A 72 13.929 -10.356 -8.461 1.00 0.00 H new ATOM 0 HB3 PRO A 72 12.226 -9.970 -8.301 1.00 0.00 H new ATOM 0 HG2 PRO A 72 14.599 -8.121 -8.253 1.00 0.00 H new ATOM 0 HG3 PRO A 72 13.049 -7.904 -9.041 1.00 0.00 H new ATOM 0 HD2 PRO A 72 13.602 -6.683 -6.687 1.00 0.00 H new ATOM 0 HD3 PRO A 72 11.979 -7.233 -7.057 1.00 0.00 H new ATOM 1090 N ASN A 73 15.684 -9.657 -5.980 1.00 0.00 N ATOM 1091 CA ASN A 73 17.032 -10.090 -5.631 1.00 0.00 C ATOM 1092 C ASN A 73 17.158 -10.317 -4.127 1.00 0.00 C ATOM 1093 O ASN A 73 17.938 -11.157 -3.680 1.00 0.00 O ATOM 1094 CB ASN A 73 18.060 -9.052 -6.090 1.00 0.00 C ATOM 1095 CG ASN A 73 17.680 -7.640 -5.687 1.00 0.00 C ATOM 1096 OD1 ASN A 73 17.158 -7.414 -4.596 1.00 0.00 O ATOM 1097 ND2 ASN A 73 17.942 -6.683 -6.570 1.00 0.00 N ATOM 0 H ASN A 73 15.596 -8.658 -6.167 1.00 0.00 H new ATOM 0 HA ASN A 73 17.227 -11.034 -6.141 1.00 0.00 H new ATOM 0 HB2 ASN A 73 19.034 -9.298 -5.666 1.00 0.00 H new ATOM 0 HB3 ASN A 73 18.163 -9.102 -7.174 1.00 0.00 H new ATOM 0 HD21 ASN A 73 17.709 -5.713 -6.355 1.00 0.00 H new ATOM 0 HD22 ASN A 73 18.376 -6.918 -7.463 1.00 0.00 H new ATOM 1104 N ASN A 74 16.385 -9.558 -3.353 1.00 0.00 N ATOM 1105 CA ASN A 74 16.401 -9.663 -1.897 1.00 0.00 C ATOM 1106 C ASN A 74 17.662 -9.031 -1.329 1.00 0.00 C ATOM 1107 O ASN A 74 18.355 -9.628 -0.505 1.00 0.00 O ATOM 1108 CB ASN A 74 16.295 -11.124 -1.449 1.00 0.00 C ATOM 1109 CG ASN A 74 15.162 -11.863 -2.133 1.00 0.00 C ATOM 1110 OD1 ASN A 74 14.932 -11.698 -3.332 1.00 0.00 O ATOM 1111 ND2 ASN A 74 14.447 -12.684 -1.375 1.00 0.00 N ATOM 0 H ASN A 74 15.736 -8.859 -3.714 1.00 0.00 H new ATOM 0 HA ASN A 74 15.535 -9.124 -1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 74 17.235 -11.634 -1.659 1.00 0.00 H new ATOM 0 HB3 ASN A 74 16.148 -11.159 -0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 74 13.672 -13.209 -1.781 1.00 0.00 H new ATOM 0 HD22 ASN A 74 14.672 -12.791 -0.386 1.00 0.00 H new ATOM 1118 N THR A 75 17.953 -7.815 -1.774 1.00 0.00 N ATOM 1119 CA THR A 75 19.128 -7.096 -1.308 1.00 0.00 C ATOM 1120 C THR A 75 18.770 -6.160 -0.158 1.00 0.00 C ATOM 1121 O THR A 75 19.444 -5.156 0.070 1.00 0.00 O ATOM 1122 CB THR A 75 19.753 -6.297 -2.453 1.00 0.00 C ATOM 1123 OG1 THR A 75 18.972 -5.154 -2.752 1.00 0.00 O ATOM 1124 CG2 THR A 75 19.903 -7.096 -3.728 1.00 0.00 C ATOM 0 H THR A 75 17.390 -7.308 -2.457 1.00 0.00 H new ATOM 0 HA THR A 75 19.851 -7.828 -0.949 1.00 0.00 H new ATOM 0 HB THR A 75 20.745 -6.016 -2.100 1.00 0.00 H new ATOM 0 HG1 THR A 75 18.023 -5.365 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 75 20.352 -6.470 -4.499 1.00 0.00 H new ATOM 0 HG22 THR A 75 20.542 -7.959 -3.543 1.00 0.00 H new ATOM 0 HG23 THR A 75 18.923 -7.436 -4.062 1.00 0.00 H new ATOM 1132 N GLY A 76 17.698 -6.491 0.559 1.00 0.00 N ATOM 1133 CA GLY A 76 17.265 -5.665 1.670 1.00 0.00 C ATOM 1134 C GLY A 76 17.069 -4.218 1.265 1.00 0.00 C ATOM 1135 O GLY A 76 17.136 -3.315 2.099 1.00 0.00 O ATOM 0 H GLY A 76 17.123 -7.316 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 76 16.331 -6.058 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 76 18.003 -5.720 2.470 1.00 0.00 H new ATOM 1139 N PHE A 77 16.831 -3.999 -0.025 1.00 0.00 N ATOM 1140 CA PHE A 77 16.628 -2.656 -0.551 1.00 0.00 C ATOM 1141 C PHE A 77 15.562 -2.667 -1.645 1.00 0.00 C ATOM 1142 O PHE A 77 15.624 -3.469 -2.577 1.00 0.00 O ATOM 1143 CB PHE A 77 17.955 -2.099 -1.086 1.00 0.00 C ATOM 1144 CG PHE A 77 17.809 -1.128 -2.225 1.00 0.00 C ATOM 1145 CD1 PHE A 77 17.341 0.157 -2.002 1.00 0.00 C ATOM 1146 CD2 PHE A 77 18.142 -1.505 -3.515 1.00 0.00 C ATOM 1147 CE1 PHE A 77 17.206 1.050 -3.049 1.00 0.00 C ATOM 1148 CE2 PHE A 77 18.011 -0.616 -4.565 1.00 0.00 C ATOM 1149 CZ PHE A 77 17.542 0.663 -4.332 1.00 0.00 C ATOM 0 H PHE A 77 16.774 -4.738 -0.726 1.00 0.00 H new ATOM 0 HA PHE A 77 16.278 -2.008 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 77 18.483 -1.606 -0.270 1.00 0.00 H new ATOM 0 HB3 PHE A 77 18.579 -2.931 -1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 77 17.079 0.464 -1.000 1.00 0.00 H new ATOM 0 HD2 PHE A 77 18.508 -2.504 -3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 77 16.838 2.049 -2.864 1.00 0.00 H new ATOM 0 HE2 PHE A 77 18.275 -0.921 -5.567 1.00 0.00 H new ATOM 0 HZ PHE A 77 17.438 1.359 -5.151 1.00 0.00 H new ATOM 1159 N ILE A 78 14.584 -1.778 -1.520 1.00 0.00 N ATOM 1160 CA ILE A 78 13.505 -1.689 -2.495 1.00 0.00 C ATOM 1161 C ILE A 78 13.660 -0.474 -3.394 1.00 0.00 C ATOM 1162 O ILE A 78 14.270 0.525 -3.012 1.00 0.00 O ATOM 1163 CB ILE A 78 12.124 -1.569 -1.821 1.00 0.00 C ATOM 1164 CG1 ILE A 78 11.939 -2.617 -0.732 1.00 0.00 C ATOM 1165 CG2 ILE A 78 11.017 -1.682 -2.855 1.00 0.00 C ATOM 1166 CD1 ILE A 78 11.057 -2.138 0.399 1.00 0.00 C ATOM 0 H ILE A 78 14.516 -1.109 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 78 13.565 -2.610 -3.075 1.00 0.00 H new ATOM 0 HB ILE A 78 12.071 -0.587 -1.351 1.00 0.00 H new ATOM 0 HG12 ILE A 78 11.505 -3.516 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 78 12.914 -2.896 -0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 78 10.049 -1.595 -2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 78 11.123 -0.884 -3.590 1.00 0.00 H new ATOM 0 HG23 ILE A 78 11.084 -2.648 -3.356 1.00 0.00 H new ATOM 0 HD11 ILE A 78 10.961 -2.927 1.145 1.00 0.00 H new ATOM 0 HD12 ILE A 78 11.502 -1.256 0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 78 10.071 -1.886 0.009 1.00 0.00 H new ATOM 1178 N ASP A 79 13.048 -0.548 -4.567 1.00 0.00 N ATOM 1179 CA ASP A 79 13.059 0.566 -5.495 1.00 0.00 C ATOM 1180 C ASP A 79 11.920 1.499 -5.113 1.00 0.00 C ATOM 1181 O ASP A 79 10.766 1.245 -5.452 1.00 0.00 O ATOM 1182 CB ASP A 79 12.890 0.075 -6.934 1.00 0.00 C ATOM 1183 CG ASP A 79 14.104 -0.685 -7.432 1.00 0.00 C ATOM 1184 OD1 ASP A 79 14.378 -1.779 -6.899 1.00 0.00 O ATOM 1185 OD2 ASP A 79 14.779 -0.184 -8.356 1.00 0.00 O ATOM 0 H ASP A 79 12.539 -1.368 -4.896 1.00 0.00 H new ATOM 0 HA ASP A 79 14.013 1.090 -5.441 1.00 0.00 H new ATOM 0 HB2 ASP A 79 12.012 -0.568 -6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 79 12.706 0.928 -7.587 1.00 0.00 H new ATOM 1190 N TYR A 80 12.250 2.550 -4.362 1.00 0.00 N ATOM 1191 CA TYR A 80 11.262 3.516 -3.874 1.00 0.00 C ATOM 1192 C TYR A 80 10.051 3.636 -4.799 1.00 0.00 C ATOM 1193 O TYR A 80 8.918 3.744 -4.333 1.00 0.00 O ATOM 1194 CB TYR A 80 11.909 4.888 -3.697 1.00 0.00 C ATOM 1195 CG TYR A 80 10.983 5.922 -3.095 1.00 0.00 C ATOM 1196 CD1 TYR A 80 10.119 6.658 -3.895 1.00 0.00 C ATOM 1197 CD2 TYR A 80 10.973 6.161 -1.726 1.00 0.00 C ATOM 1198 CE1 TYR A 80 9.273 7.603 -3.350 1.00 0.00 C ATOM 1199 CE2 TYR A 80 10.129 7.104 -1.173 1.00 0.00 C ATOM 1200 CZ TYR A 80 9.280 7.823 -1.989 1.00 0.00 C ATOM 1201 OH TYR A 80 8.438 8.763 -1.441 1.00 0.00 O ATOM 0 H TYR A 80 13.207 2.757 -4.075 1.00 0.00 H new ATOM 0 HA TYR A 80 10.905 3.145 -2.913 1.00 0.00 H new ATOM 0 HB2 TYR A 80 12.788 4.786 -3.061 1.00 0.00 H new ATOM 0 HB3 TYR A 80 12.256 5.244 -4.667 1.00 0.00 H new ATOM 0 HD1 TYR A 80 10.109 6.488 -4.962 1.00 0.00 H new ATOM 0 HD2 TYR A 80 11.636 5.600 -1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 80 8.608 8.168 -3.987 1.00 0.00 H new ATOM 0 HE2 TYR A 80 10.134 7.278 -0.107 1.00 0.00 H new ATOM 0 HH TYR A 80 8.568 8.792 -0.470 1.00 0.00 H new ATOM 1211 N LYS A 81 10.290 3.614 -6.104 1.00 0.00 N ATOM 1212 CA LYS A 81 9.205 3.720 -7.072 1.00 0.00 C ATOM 1213 C LYS A 81 8.282 2.509 -6.982 1.00 0.00 C ATOM 1214 O LYS A 81 7.072 2.653 -6.823 1.00 0.00 O ATOM 1215 CB LYS A 81 9.759 3.859 -8.490 1.00 0.00 C ATOM 1216 CG LYS A 81 10.088 5.291 -8.876 1.00 0.00 C ATOM 1217 CD LYS A 81 8.829 6.129 -9.034 1.00 0.00 C ATOM 1218 CE LYS A 81 7.927 5.579 -10.128 1.00 0.00 C ATOM 1219 NZ LYS A 81 8.669 5.358 -11.400 1.00 0.00 N ATOM 0 H LYS A 81 11.219 3.524 -6.515 1.00 0.00 H new ATOM 0 HA LYS A 81 8.627 4.614 -6.836 1.00 0.00 H new ATOM 0 HB2 LYS A 81 10.659 3.251 -8.581 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.032 3.459 -9.196 1.00 0.00 H new ATOM 0 HG2 LYS A 81 10.729 5.736 -8.115 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.650 5.297 -9.810 1.00 0.00 H new ATOM 0 HD2 LYS A 81 8.285 6.152 -8.090 1.00 0.00 H new ATOM 0 HD3 LYS A 81 9.102 7.158 -9.269 1.00 0.00 H new ATOM 0 HE2 LYS A 81 7.486 4.639 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 81 7.104 6.272 -10.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 7.992 5.214 -12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 9.260 6.189 -11.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 9.274 4.517 -11.307 1.00 0.00 H new ATOM 1233 N ALA A 82 8.859 1.315 -7.071 1.00 0.00 N ATOM 1234 CA ALA A 82 8.080 0.084 -6.981 1.00 0.00 C ATOM 1235 C ALA A 82 7.246 0.069 -5.704 1.00 0.00 C ATOM 1236 O ALA A 82 6.214 -0.598 -5.630 1.00 0.00 O ATOM 1237 CB ALA A 82 8.998 -1.130 -7.023 1.00 0.00 C ATOM 0 H ALA A 82 9.860 1.173 -7.205 1.00 0.00 H new ATOM 0 HA ALA A 82 7.406 0.043 -7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 82 8.401 -2.040 -6.955 1.00 0.00 H new ATOM 0 HB2 ALA A 82 9.557 -1.132 -7.959 1.00 0.00 H new ATOM 0 HB3 ALA A 82 9.694 -1.089 -6.185 1.00 0.00 H new ATOM 1243 N PHE A 83 7.712 0.806 -4.700 1.00 0.00 N ATOM 1244 CA PHE A 83 7.026 0.882 -3.420 1.00 0.00 C ATOM 1245 C PHE A 83 6.089 2.087 -3.369 1.00 0.00 C ATOM 1246 O PHE A 83 5.064 2.059 -2.689 1.00 0.00 O ATOM 1247 CB PHE A 83 8.053 0.961 -2.289 1.00 0.00 C ATOM 1248 CG PHE A 83 7.938 -0.164 -1.301 1.00 0.00 C ATOM 1249 CD1 PHE A 83 7.709 -1.458 -1.737 1.00 0.00 C ATOM 1250 CD2 PHE A 83 8.063 0.071 0.058 1.00 0.00 C ATOM 1251 CE1 PHE A 83 7.603 -2.499 -0.837 1.00 0.00 C ATOM 1252 CE2 PHE A 83 7.960 -0.967 0.965 1.00 0.00 C ATOM 1253 CZ PHE A 83 7.731 -2.254 0.518 1.00 0.00 C ATOM 0 H PHE A 83 8.566 1.361 -4.752 1.00 0.00 H new ATOM 0 HA PHE A 83 6.422 -0.017 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 83 9.055 0.958 -2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 83 7.933 1.909 -1.765 1.00 0.00 H new ATOM 0 HD1 PHE A 83 7.612 -1.655 -2.794 1.00 0.00 H new ATOM 0 HD2 PHE A 83 8.243 1.075 0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 83 7.420 -3.503 -1.190 1.00 0.00 H new ATOM 0 HE2 PHE A 83 8.059 -0.772 2.023 1.00 0.00 H new ATOM 0 HZ PHE A 83 7.652 -3.067 1.225 1.00 0.00 H new ATOM 1263 N ALA A 84 6.449 3.144 -4.090 1.00 0.00 N ATOM 1264 CA ALA A 84 5.642 4.359 -4.124 1.00 0.00 C ATOM 1265 C ALA A 84 4.479 4.225 -5.102 1.00 0.00 C ATOM 1266 O ALA A 84 3.373 4.693 -4.835 1.00 0.00 O ATOM 1267 CB ALA A 84 6.504 5.556 -4.490 1.00 0.00 C ATOM 0 H ALA A 84 7.295 3.184 -4.659 1.00 0.00 H new ATOM 0 HA ALA A 84 5.227 4.513 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 84 5.888 6.455 -4.511 1.00 0.00 H new ATOM 0 HB2 ALA A 84 7.294 5.675 -3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 84 6.949 5.397 -5.472 1.00 0.00 H new ATOM 1273 N ALA A 85 4.736 3.581 -6.236 1.00 0.00 N ATOM 1274 CA ALA A 85 3.708 3.387 -7.254 1.00 0.00 C ATOM 1275 C ALA A 85 2.695 2.338 -6.836 1.00 0.00 C ATOM 1276 O ALA A 85 1.643 2.181 -7.454 1.00 0.00 O ATOM 1277 CB ALA A 85 4.344 3.012 -8.579 1.00 0.00 C ATOM 0 H ALA A 85 5.645 3.185 -6.473 1.00 0.00 H new ATOM 0 HA ALA A 85 3.174 4.330 -7.370 1.00 0.00 H new ATOM 0 HB1 ALA A 85 3.566 2.870 -9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 85 5.015 3.809 -8.899 1.00 0.00 H new ATOM 0 HB3 ALA A 85 4.908 2.087 -8.463 1.00 0.00 H new ATOM 1283 N MET A 86 3.030 1.634 -5.783 1.00 0.00 N ATOM 1284 CA MET A 86 2.171 0.587 -5.243 1.00 0.00 C ATOM 1285 C MET A 86 0.898 1.183 -4.656 1.00 0.00 C ATOM 1286 O MET A 86 -0.179 0.595 -4.754 1.00 0.00 O ATOM 1287 CB MET A 86 2.917 -0.212 -4.173 1.00 0.00 C ATOM 1288 CG MET A 86 2.342 -1.601 -3.941 1.00 0.00 C ATOM 1289 SD MET A 86 2.486 -2.663 -5.392 1.00 0.00 S ATOM 1290 CE MET A 86 4.249 -2.978 -5.406 1.00 0.00 C ATOM 0 H MET A 86 3.902 1.763 -5.271 1.00 0.00 H new ATOM 0 HA MET A 86 1.896 -0.083 -6.058 1.00 0.00 H new ATOM 0 HB2 MET A 86 3.963 -0.305 -4.464 1.00 0.00 H new ATOM 0 HB3 MET A 86 2.895 0.343 -3.235 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.857 -2.068 -3.101 1.00 0.00 H new ATOM 0 HG3 MET A 86 1.292 -1.514 -3.662 1.00 0.00 H new ATOM 0 HE1 MET A 86 4.687 -2.553 -6.309 1.00 0.00 H new ATOM 0 HE2 MET A 86 4.707 -2.520 -4.530 1.00 0.00 H new ATOM 0 HE3 MET A 86 4.427 -4.053 -5.388 1.00 0.00 H new ATOM 1300 N LEU A 87 1.029 2.357 -4.046 1.00 0.00 N ATOM 1301 CA LEU A 87 -0.113 3.038 -3.442 1.00 0.00 C ATOM 1302 C LEU A 87 -0.637 4.144 -4.335 1.00 0.00 C ATOM 1303 O LEU A 87 -1.669 4.760 -4.069 1.00 0.00 O ATOM 1304 CB LEU A 87 0.278 3.617 -2.093 1.00 0.00 C ATOM 1305 CG LEU A 87 0.817 2.604 -1.079 1.00 0.00 C ATOM 1306 CD1 LEU A 87 2.329 2.724 -0.954 1.00 0.00 C ATOM 1307 CD2 LEU A 87 0.150 2.797 0.275 1.00 0.00 C ATOM 0 H LEU A 87 1.914 2.857 -3.956 1.00 0.00 H new ATOM 0 HA LEU A 87 -0.905 2.301 -3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 87 1.034 4.386 -2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -0.593 4.110 -1.661 1.00 0.00 H new ATOM 0 HG LEU A 87 0.582 1.602 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 87 2.693 1.996 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 87 2.790 2.533 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 87 2.588 3.729 -0.621 1.00 0.00 H new ATOM 0 HD21 LEU A 87 0.546 2.068 0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 87 0.352 3.804 0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -0.926 2.657 0.174 1.00 0.00 H new ATOM 1319 N TYR A 88 0.096 4.372 -5.385 1.00 0.00 N ATOM 1320 CA TYR A 88 -0.236 5.397 -6.370 1.00 0.00 C ATOM 1321 C TYR A 88 -0.326 4.803 -7.772 1.00 0.00 C ATOM 1322 O TYR A 88 -0.184 5.515 -8.767 1.00 0.00 O ATOM 1323 CB TYR A 88 0.804 6.517 -6.343 1.00 0.00 C ATOM 1324 CG TYR A 88 0.881 7.242 -5.017 1.00 0.00 C ATOM 1325 CD1 TYR A 88 1.266 6.576 -3.861 1.00 0.00 C ATOM 1326 CD2 TYR A 88 0.570 8.592 -4.924 1.00 0.00 C ATOM 1327 CE1 TYR A 88 1.338 7.234 -2.648 1.00 0.00 C ATOM 1328 CE2 TYR A 88 0.640 9.259 -3.715 1.00 0.00 C ATOM 1329 CZ TYR A 88 1.024 8.575 -2.580 1.00 0.00 C ATOM 1330 OH TYR A 88 1.094 9.234 -1.374 1.00 0.00 O ATOM 0 H TYR A 88 0.950 3.856 -5.597 1.00 0.00 H new ATOM 0 HA TYR A 88 -1.211 5.809 -6.110 1.00 0.00 H new ATOM 0 HB2 TYR A 88 1.783 6.098 -6.575 1.00 0.00 H new ATOM 0 HB3 TYR A 88 0.571 7.237 -7.128 1.00 0.00 H new ATOM 0 HD1 TYR A 88 1.513 5.526 -3.911 1.00 0.00 H new ATOM 0 HD2 TYR A 88 0.268 9.130 -5.811 1.00 0.00 H new ATOM 0 HE1 TYR A 88 1.639 6.701 -1.758 1.00 0.00 H new ATOM 0 HE2 TYR A 88 0.395 10.309 -3.659 1.00 0.00 H new ATOM 0 HH TYR A 88 2.007 9.561 -1.232 1.00 0.00 H new ATOM 1340 N SER A 89 -0.558 3.497 -7.844 1.00 0.00 N ATOM 1341 CA SER A 89 -0.666 2.810 -9.127 1.00 0.00 C ATOM 1342 C SER A 89 -1.778 3.412 -9.979 1.00 0.00 C ATOM 1343 O SER A 89 -2.927 2.972 -9.918 1.00 0.00 O ATOM 1344 CB SER A 89 -0.926 1.316 -8.908 1.00 0.00 C ATOM 1345 OG SER A 89 0.290 0.589 -8.858 1.00 0.00 O ATOM 0 H SER A 89 -0.675 2.893 -7.030 1.00 0.00 H new ATOM 0 HA SER A 89 0.278 2.935 -9.657 1.00 0.00 H new ATOM 0 HB2 SER A 89 -1.478 1.172 -7.979 1.00 0.00 H new ATOM 0 HB3 SER A 89 -1.551 0.930 -9.713 1.00 0.00 H new ATOM 0 HG SER A 89 0.820 0.891 -8.091 1.00 0.00 H new