USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 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 60 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.75!) USER MOD Set 1.2: A 62 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0521) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.839 K(o=-0.84,f=-2.7!) USER MOD Single : A 37 THR OG1 : rot 73:sc= -4.32! USER MOD Single : A 42 SER OG : rot 180:sc= -0.892! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= -1.23 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -6.93! C(o=-6.9!,f=-12!) USER MOD Single : A 53 HIS : no HD1:sc= -0.23 X(o=-0.23,f=-0.36) USER MOD Single : A 57 ASN : amide:sc= -10.8! C(o=-11!,f=-14!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.408! F(o=-1.2,f=-0.41!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -1.34 USER MOD Single : A 71 THR OG1 : rot 86:sc= -0.0173 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -0.388 K(o=-0.39,f=-2.1) USER MOD Single : A 84 SER OG : rot 180:sc= 0.0418 USER MOD Single : A 85 THR OG1 : rot 180:sc= -4.86! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.438 0.338 1.759 1.00 0.00 N ATOM 265 CA CYS A 17 6.153 1.461 1.084 1.00 0.00 C ATOM 266 C CYS A 17 5.157 2.269 0.238 1.00 0.00 C ATOM 267 O CYS A 17 5.505 3.239 -0.405 1.00 0.00 O ATOM 268 CB CYS A 17 7.285 0.876 0.212 1.00 0.00 C ATOM 269 SG CYS A 17 7.792 2.057 -1.067 1.00 0.00 S ATOM 0 HA CYS A 17 6.591 2.134 1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.140 0.624 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.949 -0.050 -0.255 1.00 0.00 H new ATOM 274 N LEU A 18 3.911 1.896 0.249 1.00 0.00 N ATOM 275 CA LEU A 18 2.909 2.658 -0.550 1.00 0.00 C ATOM 276 C LEU A 18 2.779 4.075 -0.015 1.00 0.00 C ATOM 277 O LEU A 18 2.251 4.957 -0.661 1.00 0.00 O ATOM 278 CB LEU A 18 1.563 1.967 -0.492 1.00 0.00 C ATOM 279 CG LEU A 18 0.770 2.419 -1.703 1.00 0.00 C ATOM 280 CD1 LEU A 18 0.440 1.214 -2.575 1.00 0.00 C ATOM 281 CD2 LEU A 18 -0.505 3.100 -1.231 1.00 0.00 C ATOM 0 H LEU A 18 3.542 1.102 0.772 1.00 0.00 H new ATOM 0 HA LEU A 18 3.247 2.697 -1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.687 0.884 -0.496 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.039 2.224 0.428 1.00 0.00 H new ATOM 0 HG LEU A 18 1.355 3.124 -2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.130 1.540 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.364 0.739 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.151 0.500 -2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.083 3.429 -2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.097 2.397 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.250 3.962 -0.615 1.00 0.00 H new ATOM 327 N ALA A 21 6.359 5.390 4.253 1.00 0.00 N ATOM 328 CA ALA A 21 6.993 4.362 5.123 1.00 0.00 C ATOM 329 C ALA A 21 8.184 3.707 4.413 1.00 0.00 C ATOM 330 O ALA A 21 8.756 2.757 4.909 1.00 0.00 O ATOM 331 CB ALA A 21 5.949 3.290 5.446 1.00 0.00 C ATOM 0 HA ALA A 21 7.354 4.838 6.035 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.396 2.527 6.084 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.106 3.747 5.964 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.601 2.831 4.521 1.00 0.00 H new ATOM 337 N CYS A 22 8.566 4.188 3.260 1.00 0.00 N ATOM 338 CA CYS A 22 9.719 3.557 2.551 1.00 0.00 C ATOM 339 C CYS A 22 10.614 4.623 1.912 1.00 0.00 C ATOM 340 O CYS A 22 10.711 5.738 2.384 1.00 0.00 O ATOM 341 CB CYS A 22 9.200 2.612 1.484 1.00 0.00 C ATOM 342 SG CYS A 22 8.651 3.517 0.018 1.00 0.00 S ATOM 0 H CYS A 22 8.136 4.980 2.783 1.00 0.00 H new ATOM 0 HA CYS A 22 10.314 3.001 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.984 1.907 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.372 2.027 1.884 1.00 0.00 H new ATOM 347 N SER A 23 11.263 4.280 0.831 1.00 0.00 N ATOM 348 CA SER A 23 12.150 5.256 0.139 1.00 0.00 C ATOM 349 C SER A 23 12.502 4.711 -1.245 1.00 0.00 C ATOM 350 O SER A 23 12.051 5.214 -2.255 1.00 0.00 O ATOM 351 CB SER A 23 13.433 5.452 0.946 1.00 0.00 C ATOM 352 OG SER A 23 14.280 6.370 0.266 1.00 0.00 O ATOM 0 H SER A 23 11.215 3.359 0.396 1.00 0.00 H new ATOM 0 HA SER A 23 11.636 6.213 0.045 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.196 5.827 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.943 4.498 1.078 1.00 0.00 H new ATOM 0 HG SER A 23 15.103 6.499 0.782 1.00 0.00 H new ATOM 358 N LEU A 24 13.304 3.682 -1.300 1.00 0.00 N ATOM 359 CA LEU A 24 13.681 3.103 -2.620 1.00 0.00 C ATOM 360 C LEU A 24 14.007 1.618 -2.458 1.00 0.00 C ATOM 361 O LEU A 24 13.181 0.765 -2.712 1.00 0.00 O ATOM 362 CB LEU A 24 14.906 3.840 -3.170 1.00 0.00 C ATOM 363 CG LEU A 24 14.559 4.536 -4.490 1.00 0.00 C ATOM 364 CD1 LEU A 24 13.816 3.566 -5.408 1.00 0.00 C ATOM 365 CD2 LEU A 24 13.671 5.753 -4.214 1.00 0.00 C ATOM 0 H LEU A 24 13.713 3.218 -0.489 1.00 0.00 H new ATOM 0 HA LEU A 24 12.848 3.214 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 24 15.253 4.575 -2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.723 3.136 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 24 15.481 4.859 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 24 13.572 4.067 -6.345 1.00 0.00 H new ATOM 0 HD12 LEU A 24 14.448 2.702 -5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.897 3.237 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 24 13.426 6.246 -5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 24 12.753 5.430 -3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.201 6.451 -3.566 1.00 0.00 H new ATOM 411 N ALA A 27 11.622 -1.000 -0.866 1.00 0.00 N ATOM 412 CA ALA A 27 10.572 -1.801 -1.561 1.00 0.00 C ATOM 413 C ALA A 27 11.182 -3.084 -2.145 1.00 0.00 C ATOM 414 O ALA A 27 10.637 -4.156 -1.981 1.00 0.00 O ATOM 415 CB ALA A 27 9.918 -0.968 -2.672 1.00 0.00 C ATOM 0 HA ALA A 27 9.806 -2.078 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.154 -1.564 -3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 27 9.460 -0.079 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.676 -0.669 -3.396 1.00 0.00 H new ATOM 421 N ARG A 28 12.308 -3.003 -2.812 1.00 0.00 N ATOM 422 CA ARG A 28 12.916 -4.249 -3.377 1.00 0.00 C ATOM 423 C ARG A 28 13.530 -5.096 -2.261 1.00 0.00 C ATOM 424 O ARG A 28 14.145 -6.113 -2.514 1.00 0.00 O ATOM 425 CB ARG A 28 14.006 -3.914 -4.380 1.00 0.00 C ATOM 426 CG ARG A 28 13.727 -2.572 -5.051 1.00 0.00 C ATOM 427 CD ARG A 28 14.477 -2.512 -6.377 1.00 0.00 C ATOM 428 NE ARG A 28 15.425 -1.355 -6.368 1.00 0.00 N ATOM 429 CZ ARG A 28 15.021 -0.159 -6.034 1.00 0.00 C ATOM 430 NH1 ARG A 28 13.749 0.084 -5.862 1.00 0.00 N ATOM 431 NH2 ARG A 28 15.887 0.810 -5.918 1.00 0.00 N ATOM 0 H ARG A 28 12.826 -2.142 -2.988 1.00 0.00 H new ATOM 0 HA ARG A 28 12.121 -4.805 -3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.972 -3.881 -3.877 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.066 -4.698 -5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.657 -2.451 -5.218 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.043 -1.755 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.023 -3.441 -6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.771 -2.410 -7.201 1.00 0.00 H new ATOM 0 HE ARG A 28 16.401 -1.502 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.066 -0.662 -5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.439 1.020 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.877 0.632 -6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.574 1.745 -5.657 1.00 0.00 H new ATOM 462 N VAL A 30 11.722 -6.387 0.248 1.00 0.00 N ATOM 463 CA VAL A 30 10.726 -7.370 0.769 1.00 0.00 C ATOM 464 C VAL A 30 10.317 -8.364 -0.325 1.00 0.00 C ATOM 465 O VAL A 30 10.319 -9.560 -0.109 1.00 0.00 O ATOM 466 CB VAL A 30 9.481 -6.643 1.274 1.00 0.00 C ATOM 467 CG1 VAL A 30 8.488 -7.674 1.820 1.00 0.00 C ATOM 468 CG2 VAL A 30 9.875 -5.674 2.391 1.00 0.00 C ATOM 0 HA VAL A 30 11.191 -7.915 1.590 1.00 0.00 H new ATOM 0 HB VAL A 30 9.022 -6.086 0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.596 -7.163 2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.211 -8.368 1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.949 -8.225 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.987 -5.155 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.329 -6.230 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.590 -4.946 2.006 1.00 0.00 H new ATOM 478 N PHE A 31 9.947 -7.896 -1.489 1.00 0.00 N ATOM 479 CA PHE A 31 9.525 -8.860 -2.553 1.00 0.00 C ATOM 480 C PHE A 31 10.564 -8.978 -3.674 1.00 0.00 C ATOM 481 O PHE A 31 11.226 -8.035 -4.052 1.00 0.00 O ATOM 482 CB PHE A 31 8.164 -8.468 -3.175 1.00 0.00 C ATOM 483 CG PHE A 31 8.010 -6.968 -3.397 1.00 0.00 C ATOM 484 CD1 PHE A 31 9.121 -6.131 -3.565 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.721 -6.422 -3.461 1.00 0.00 C ATOM 486 CE1 PHE A 31 8.943 -4.760 -3.788 1.00 0.00 C ATOM 487 CE2 PHE A 31 6.546 -5.052 -3.688 1.00 0.00 C ATOM 488 CZ PHE A 31 7.656 -4.221 -3.852 1.00 0.00 C ATOM 0 H PHE A 31 9.918 -6.910 -1.747 1.00 0.00 H new ATOM 0 HA PHE A 31 9.431 -9.826 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.047 -8.983 -4.129 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.362 -8.816 -2.524 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.118 -6.544 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.859 -7.061 -3.335 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.803 -4.118 -3.911 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.550 -4.637 -3.736 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.520 -3.164 -4.028 1.00 0.00 H new ATOM 515 N ASP A 33 9.752 -9.313 -6.498 1.00 0.00 N ATOM 516 CA ASP A 33 8.974 -8.847 -7.662 1.00 0.00 C ATOM 517 C ASP A 33 9.869 -8.205 -8.723 1.00 0.00 C ATOM 518 O ASP A 33 10.256 -7.058 -8.624 1.00 0.00 O ATOM 519 CB ASP A 33 7.934 -7.838 -7.172 1.00 0.00 C ATOM 520 CG ASP A 33 8.642 -6.685 -6.456 1.00 0.00 C ATOM 521 OD1 ASP A 33 9.858 -6.727 -6.364 1.00 0.00 O ATOM 522 OD2 ASP A 33 7.956 -5.783 -6.003 1.00 0.00 O ATOM 0 HA ASP A 33 8.488 -9.704 -8.128 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.356 -7.457 -8.014 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.231 -8.324 -6.496 1.00 0.00 H new ATOM 527 N ALA A 34 10.169 -8.940 -9.763 1.00 0.00 N ATOM 528 CA ALA A 34 11.001 -8.378 -10.862 1.00 0.00 C ATOM 529 C ALA A 34 10.090 -7.533 -11.749 1.00 0.00 C ATOM 530 O ALA A 34 10.514 -6.603 -12.406 1.00 0.00 O ATOM 531 CB ALA A 34 11.619 -9.509 -11.675 1.00 0.00 C ATOM 0 H ALA A 34 9.872 -9.907 -9.896 1.00 0.00 H new ATOM 0 HA ALA A 34 11.809 -7.768 -10.457 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.226 -9.090 -12.477 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.246 -10.122 -11.027 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.827 -10.124 -12.102 1.00 0.00 H new ATOM 554 N GLN A 36 6.964 -5.968 -10.561 1.00 0.00 N ATOM 555 CA GLN A 36 6.653 -4.777 -9.728 1.00 0.00 C ATOM 556 C GLN A 36 7.911 -3.933 -9.614 1.00 0.00 C ATOM 557 O GLN A 36 7.852 -2.733 -9.665 1.00 0.00 O ATOM 558 CB GLN A 36 6.186 -5.178 -8.341 1.00 0.00 C ATOM 559 CG GLN A 36 4.993 -6.131 -8.431 1.00 0.00 C ATOM 560 CD GLN A 36 4.625 -6.613 -7.026 1.00 0.00 C ATOM 561 OE1 GLN A 36 5.420 -6.520 -6.112 1.00 0.00 O ATOM 562 NE2 GLN A 36 3.445 -7.125 -6.812 1.00 0.00 N ATOM 0 HA GLN A 36 5.848 -4.214 -10.201 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.002 -5.658 -7.801 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.907 -4.290 -7.774 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.143 -5.626 -8.889 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.239 -6.981 -9.067 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.777 -7.204 -7.578 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.190 -7.447 -5.878 1.00 0.00 H new ATOM 571 N THR A 37 9.067 -4.532 -9.486 1.00 0.00 N ATOM 572 CA THR A 37 10.294 -3.682 -9.397 1.00 0.00 C ATOM 573 C THR A 37 10.161 -2.558 -10.432 1.00 0.00 C ATOM 574 O THR A 37 10.144 -1.401 -10.098 1.00 0.00 O ATOM 575 CB THR A 37 11.549 -4.512 -9.666 1.00 0.00 C ATOM 576 OG1 THR A 37 11.256 -5.523 -10.607 1.00 0.00 O ATOM 577 CG2 THR A 37 12.020 -5.154 -8.362 1.00 0.00 C ATOM 0 H THR A 37 9.215 -5.540 -9.440 1.00 0.00 H new ATOM 0 HA THR A 37 10.389 -3.265 -8.394 1.00 0.00 H new ATOM 0 HB THR A 37 12.333 -3.866 -10.061 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.157 -5.123 -11.496 1.00 0.00 H new ATOM 0 HG21 THR A 37 12.915 -5.747 -8.551 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.247 -4.375 -7.634 1.00 0.00 H new ATOM 0 HG23 THR A 37 11.234 -5.799 -7.969 1.00 0.00 H new ATOM 585 N ASP A 38 9.993 -2.896 -11.677 1.00 0.00 N ATOM 586 CA ASP A 38 9.790 -1.843 -12.717 1.00 0.00 C ATOM 587 C ASP A 38 8.322 -1.400 -12.687 1.00 0.00 C ATOM 588 O ASP A 38 8.023 -0.304 -12.283 1.00 0.00 O ATOM 589 CB ASP A 38 10.160 -2.422 -14.075 1.00 0.00 C ATOM 590 CG ASP A 38 9.502 -1.609 -15.195 1.00 0.00 C ATOM 591 OD1 ASP A 38 9.696 -0.404 -15.219 1.00 0.00 O ATOM 592 OD2 ASP A 38 8.815 -2.206 -16.007 1.00 0.00 O ATOM 0 H ASP A 38 9.987 -3.855 -12.024 1.00 0.00 H new ATOM 0 HA ASP A 38 10.420 -0.975 -12.525 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.243 -2.415 -14.199 1.00 0.00 H new ATOM 0 HB3 ASP A 38 9.839 -3.462 -14.134 1.00 0.00 H new ATOM 614 N PHE A 40 5.847 -1.409 -10.717 1.00 0.00 N ATOM 615 CA PHE A 40 5.651 -0.561 -9.510 1.00 0.00 C ATOM 616 C PHE A 40 6.209 0.847 -9.761 1.00 0.00 C ATOM 617 O PHE A 40 5.538 1.830 -9.538 1.00 0.00 O ATOM 618 CB PHE A 40 6.420 -1.226 -8.369 1.00 0.00 C ATOM 619 CG PHE A 40 5.921 -0.789 -7.028 1.00 0.00 C ATOM 620 CD1 PHE A 40 6.385 0.397 -6.450 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.011 -1.598 -6.351 1.00 0.00 C ATOM 622 CE1 PHE A 40 5.932 0.778 -5.185 1.00 0.00 C ATOM 623 CE2 PHE A 40 4.558 -1.222 -5.083 1.00 0.00 C ATOM 624 CZ PHE A 40 5.019 -0.032 -4.498 1.00 0.00 C ATOM 0 HA PHE A 40 4.592 -0.468 -9.268 1.00 0.00 H new ATOM 0 HB2 PHE A 40 6.330 -2.309 -8.454 1.00 0.00 H new ATOM 0 HB3 PHE A 40 7.480 -0.986 -8.458 1.00 0.00 H new ATOM 0 HD1 PHE A 40 7.092 1.017 -6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.657 -2.512 -6.804 1.00 0.00 H new ATOM 0 HE1 PHE A 40 6.285 1.695 -4.737 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.854 -1.847 -4.554 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.670 0.259 -3.518 1.00 0.00 H new ATOM 634 N TRP A 41 7.442 0.942 -10.192 1.00 0.00 N ATOM 635 CA TRP A 41 8.077 2.276 -10.433 1.00 0.00 C ATOM 636 C TRP A 41 7.613 2.926 -11.758 1.00 0.00 C ATOM 637 O TRP A 41 7.005 3.974 -11.751 1.00 0.00 O ATOM 638 CB TRP A 41 9.600 2.098 -10.485 1.00 0.00 C ATOM 639 CG TRP A 41 10.168 1.608 -9.188 1.00 0.00 C ATOM 640 CD1 TRP A 41 11.112 0.643 -9.104 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.897 2.029 -7.814 1.00 0.00 C ATOM 642 NE1 TRP A 41 11.411 0.417 -7.778 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.696 1.248 -6.942 1.00 0.00 C ATOM 644 CE3 TRP A 41 9.043 2.986 -7.240 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.648 1.414 -5.558 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.995 3.157 -5.848 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.794 2.370 -5.008 1.00 0.00 C ATOM 0 H TRP A 41 8.044 0.142 -10.390 1.00 0.00 H new ATOM 0 HA TRP A 41 7.776 2.933 -9.617 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.853 1.393 -11.277 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.065 3.049 -10.744 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.560 0.131 -9.943 1.00 0.00 H new ATOM 0 HE1 TRP A 41 12.081 -0.281 -7.454 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.418 3.595 -7.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.268 0.806 -4.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 8.338 3.900 -5.421 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.749 2.503 -3.937 1.00 0.00 H new ATOM 658 N SER A 42 7.944 2.350 -12.890 1.00 0.00 N ATOM 659 CA SER A 42 7.576 2.961 -14.206 1.00 0.00 C ATOM 660 C SER A 42 6.154 3.501 -14.212 1.00 0.00 C ATOM 661 O SER A 42 5.929 4.694 -14.202 1.00 0.00 O ATOM 662 CB SER A 42 7.737 1.911 -15.312 1.00 0.00 C ATOM 663 OG SER A 42 6.579 1.900 -16.138 1.00 0.00 O ATOM 0 H SER A 42 8.459 1.472 -12.958 1.00 0.00 H new ATOM 0 HA SER A 42 8.244 3.804 -14.382 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.620 2.133 -15.911 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.890 0.926 -14.871 1.00 0.00 H new ATOM 0 HG SER A 42 6.687 1.229 -16.844 1.00 0.00 H new ATOM 669 N LYS A 43 5.202 2.637 -14.253 1.00 0.00 N ATOM 670 CA LYS A 43 3.782 3.087 -14.287 1.00 0.00 C ATOM 671 C LYS A 43 3.313 3.428 -12.874 1.00 0.00 C ATOM 672 O LYS A 43 2.178 3.190 -12.516 1.00 0.00 O ATOM 673 CB LYS A 43 2.910 1.967 -14.849 1.00 0.00 C ATOM 674 CG LYS A 43 2.853 0.828 -13.833 1.00 0.00 C ATOM 675 CD LYS A 43 1.402 0.582 -13.421 1.00 0.00 C ATOM 676 CE LYS A 43 0.531 0.438 -14.670 1.00 0.00 C ATOM 677 NZ LYS A 43 -0.065 -0.927 -14.704 1.00 0.00 N ATOM 0 H LYS A 43 5.336 1.626 -14.265 1.00 0.00 H new ATOM 0 HA LYS A 43 3.701 3.972 -14.918 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.906 2.338 -15.056 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.319 1.609 -15.794 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.278 -0.079 -14.263 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.453 1.077 -12.958 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.334 -0.320 -12.812 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.042 1.408 -12.808 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.257 1.191 -14.666 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.129 0.608 -15.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.658 -1.026 -15.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.695 -1.637 -14.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.649 -1.072 -13.856 1.00 0.00 H new ATOM 691 N TYR A 44 4.173 3.977 -12.065 1.00 0.00 N ATOM 692 CA TYR A 44 3.759 4.319 -10.678 1.00 0.00 C ATOM 693 C TYR A 44 2.976 5.633 -10.656 1.00 0.00 C ATOM 694 O TYR A 44 2.741 6.201 -9.608 1.00 0.00 O ATOM 695 CB TYR A 44 4.981 4.450 -9.764 1.00 0.00 C ATOM 696 CG TYR A 44 4.561 4.149 -8.337 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.197 4.108 -8.000 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.527 3.908 -7.352 1.00 0.00 C ATOM 699 CE1 TYR A 44 2.804 3.827 -6.692 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.130 3.628 -6.036 1.00 0.00 C ATOM 701 CZ TYR A 44 3.769 3.587 -5.707 1.00 0.00 C ATOM 702 OH TYR A 44 3.380 3.307 -4.412 1.00 0.00 O ATOM 0 H TYR A 44 5.139 4.203 -12.302 1.00 0.00 H new ATOM 0 HA TYR A 44 3.122 3.512 -10.315 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.764 3.761 -10.080 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.396 5.456 -9.831 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.450 4.295 -8.757 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.576 3.938 -7.605 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.755 3.795 -6.439 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.875 3.444 -5.276 1.00 0.00 H new ATOM 0 HH TYR A 44 4.174 3.165 -3.855 1.00 0.00 H new ATOM 712 N LYS A 45 2.559 6.120 -11.791 1.00 0.00 N ATOM 713 CA LYS A 45 1.777 7.386 -11.806 1.00 0.00 C ATOM 714 C LYS A 45 0.300 7.043 -11.603 1.00 0.00 C ATOM 715 O LYS A 45 -0.546 7.392 -12.403 1.00 0.00 O ATOM 716 CB LYS A 45 1.965 8.091 -13.148 1.00 0.00 C ATOM 717 CG LYS A 45 3.425 7.965 -13.593 1.00 0.00 C ATOM 718 CD LYS A 45 3.620 8.704 -14.919 1.00 0.00 C ATOM 719 CE LYS A 45 4.585 7.918 -15.808 1.00 0.00 C ATOM 720 NZ LYS A 45 5.837 8.704 -15.998 1.00 0.00 N ATOM 0 H LYS A 45 2.725 5.698 -12.705 1.00 0.00 H new ATOM 0 HA LYS A 45 2.119 8.049 -11.011 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.307 7.651 -13.897 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.690 9.142 -13.060 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.085 8.381 -12.832 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.692 6.914 -13.707 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.662 8.825 -15.424 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.012 9.704 -14.735 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.813 6.955 -15.352 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.122 7.712 -16.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.494 8.170 -16.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.611 9.613 -16.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.281 8.878 -15.074 1.00 0.00 H new ATOM 734 N ASP A 46 -0.009 6.342 -10.545 1.00 0.00 N ATOM 735 CA ASP A 46 -1.423 5.950 -10.292 1.00 0.00 C ATOM 736 C ASP A 46 -1.808 6.271 -8.845 1.00 0.00 C ATOM 737 O ASP A 46 -2.890 5.945 -8.398 1.00 0.00 O ATOM 738 CB ASP A 46 -1.564 4.445 -10.522 1.00 0.00 C ATOM 739 CG ASP A 46 -2.946 4.140 -11.102 1.00 0.00 C ATOM 740 OD1 ASP A 46 -3.922 4.603 -10.534 1.00 0.00 O ATOM 741 OD2 ASP A 46 -3.005 3.448 -12.105 1.00 0.00 O ATOM 0 H ASP A 46 0.660 6.024 -9.844 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.077 6.502 -10.966 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.788 4.097 -11.204 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.427 3.909 -9.583 1.00 0.00 H new ATOM 746 N GLY A 47 -0.934 6.891 -8.104 1.00 0.00 N ATOM 747 CA GLY A 47 -1.266 7.208 -6.683 1.00 0.00 C ATOM 748 C GLY A 47 -1.238 5.910 -5.874 1.00 0.00 C ATOM 749 O GLY A 47 -1.938 5.757 -4.895 1.00 0.00 O ATOM 0 H GLY A 47 -0.010 7.191 -8.415 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.549 7.922 -6.277 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.250 7.673 -6.619 1.00 0.00 H new ATOM 753 N ASP A 48 -0.433 4.973 -6.288 1.00 0.00 N ATOM 754 CA ASP A 48 -0.345 3.665 -5.554 1.00 0.00 C ATOM 755 C ASP A 48 -1.745 3.133 -5.247 1.00 0.00 C ATOM 756 O ASP A 48 -1.925 2.303 -4.378 1.00 0.00 O ATOM 757 CB ASP A 48 0.433 3.842 -4.244 1.00 0.00 C ATOM 758 CG ASP A 48 1.155 5.194 -4.217 1.00 0.00 C ATOM 759 OD1 ASP A 48 1.659 5.601 -5.250 1.00 0.00 O ATOM 760 OD2 ASP A 48 1.192 5.800 -3.158 1.00 0.00 O ATOM 0 H ASP A 48 0.173 5.050 -7.105 1.00 0.00 H new ATOM 0 HA ASP A 48 0.178 2.950 -6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.251 3.773 -3.398 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.158 3.035 -4.135 1.00 0.00 H new ATOM 765 N GLN A 49 -2.735 3.570 -5.972 1.00 0.00 N ATOM 766 CA GLN A 49 -4.105 3.045 -5.735 1.00 0.00 C ATOM 767 C GLN A 49 -4.559 3.313 -4.295 1.00 0.00 C ATOM 768 O GLN A 49 -5.128 4.343 -3.997 1.00 0.00 O ATOM 769 CB GLN A 49 -4.080 1.548 -6.003 1.00 0.00 C ATOM 770 CG GLN A 49 -3.695 1.335 -7.461 1.00 0.00 C ATOM 771 CD GLN A 49 -4.855 1.752 -8.364 1.00 0.00 C ATOM 772 OE1 GLN A 49 -5.813 2.347 -7.910 1.00 0.00 O ATOM 773 NE2 GLN A 49 -4.810 1.462 -9.635 1.00 0.00 N ATOM 0 H GLN A 49 -2.655 4.265 -6.715 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.810 3.546 -6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.365 1.055 -5.345 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.056 1.108 -5.799 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.806 1.918 -7.702 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.446 0.288 -7.633 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.006 0.963 -10.016 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.579 1.734 -10.248 1.00 0.00 H new ATOM 782 N CYS A 50 -4.333 2.384 -3.406 1.00 0.00 N ATOM 783 CA CYS A 50 -4.775 2.572 -1.993 1.00 0.00 C ATOM 784 C CYS A 50 -4.405 3.970 -1.487 1.00 0.00 C ATOM 785 O CYS A 50 -5.038 4.490 -0.590 1.00 0.00 O ATOM 786 CB CYS A 50 -4.114 1.520 -1.101 1.00 0.00 C ATOM 787 SG CYS A 50 -4.838 1.596 0.558 1.00 0.00 S ATOM 0 H CYS A 50 -3.860 1.501 -3.597 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.859 2.462 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.255 0.526 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.039 1.695 -1.049 1.00 0.00 H new ATOM 792 N GLU A 51 -3.395 4.592 -2.035 1.00 0.00 N ATOM 793 CA GLU A 51 -3.032 5.947 -1.547 1.00 0.00 C ATOM 794 C GLU A 51 -4.298 6.809 -1.503 1.00 0.00 C ATOM 795 O GLU A 51 -5.203 6.639 -2.296 1.00 0.00 O ATOM 796 CB GLU A 51 -2.015 6.586 -2.494 1.00 0.00 C ATOM 797 CG GLU A 51 -1.236 7.678 -1.756 1.00 0.00 C ATOM 798 CD GLU A 51 -0.349 8.431 -2.751 1.00 0.00 C ATOM 799 OE1 GLU A 51 -0.878 9.246 -3.488 1.00 0.00 O ATOM 800 OE2 GLU A 51 0.845 8.180 -2.758 1.00 0.00 O ATOM 0 H GLU A 51 -2.815 4.224 -2.789 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.593 5.873 -0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.328 5.828 -2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.526 7.011 -3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.927 8.369 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.625 7.236 -0.969 1.00 0.00 H new ATOM 807 N GLY A 52 -4.369 7.732 -0.588 1.00 0.00 N ATOM 808 CA GLY A 52 -5.575 8.607 -0.498 1.00 0.00 C ATOM 809 C GLY A 52 -6.607 7.985 0.450 1.00 0.00 C ATOM 810 O GLY A 52 -7.529 8.640 0.893 1.00 0.00 O ATOM 0 H GLY A 52 -3.644 7.921 0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.290 9.596 -0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.012 8.740 -1.488 1.00 0.00 H new ATOM 814 N HIS A 53 -6.463 6.725 0.761 1.00 0.00 N ATOM 815 CA HIS A 53 -7.438 6.064 1.679 1.00 0.00 C ATOM 816 C HIS A 53 -8.823 6.022 1.016 1.00 0.00 C ATOM 817 O HIS A 53 -9.758 6.632 1.498 1.00 0.00 O ATOM 818 CB HIS A 53 -7.519 6.847 2.993 1.00 0.00 C ATOM 819 CG HIS A 53 -8.420 6.120 3.955 1.00 0.00 C ATOM 820 ND1 HIS A 53 -8.339 4.750 4.154 1.00 0.00 N ATOM 821 CD2 HIS A 53 -9.427 6.559 4.779 1.00 0.00 C ATOM 822 CE1 HIS A 53 -9.272 4.417 5.065 1.00 0.00 C ATOM 823 NE2 HIS A 53 -9.963 5.483 5.478 1.00 0.00 N ATOM 0 H HIS A 53 -5.713 6.124 0.420 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.107 5.046 1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.524 6.959 3.424 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.901 7.851 2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -9.753 7.584 4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -9.441 3.411 5.419 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.721 5.503 6.160 1.00 0.00 H new ATOM 831 N PRO A 54 -8.906 5.298 -0.072 1.00 0.00 N ATOM 832 CA PRO A 54 -10.163 5.146 -0.833 1.00 0.00 C ATOM 833 C PRO A 54 -11.243 4.493 0.035 1.00 0.00 C ATOM 834 O PRO A 54 -12.402 4.855 -0.018 1.00 0.00 O ATOM 835 CB PRO A 54 -9.801 4.222 -2.004 1.00 0.00 C ATOM 836 CG PRO A 54 -8.291 3.889 -1.896 1.00 0.00 C ATOM 837 CD PRO A 54 -7.751 4.573 -0.632 1.00 0.00 C ATOM 0 HA PRO A 54 -10.559 6.106 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.397 3.310 -1.969 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.018 4.708 -2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.140 2.811 -1.841 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.758 4.241 -2.779 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.361 3.843 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -6.934 5.254 -0.869 1.00 0.00 H new ATOM 845 N CYS A 55 -10.869 3.528 0.827 1.00 0.00 N ATOM 846 CA CYS A 55 -11.870 2.837 1.697 1.00 0.00 C ATOM 847 C CYS A 55 -12.303 3.785 2.824 1.00 0.00 C ATOM 848 O CYS A 55 -11.751 4.854 2.992 1.00 0.00 O ATOM 849 CB CYS A 55 -11.255 1.571 2.317 1.00 0.00 C ATOM 850 SG CYS A 55 -10.006 0.854 1.212 1.00 0.00 S ATOM 0 H CYS A 55 -9.912 3.185 0.912 1.00 0.00 H new ATOM 0 HA CYS A 55 -12.731 2.557 1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.801 1.815 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.038 0.839 2.512 1.00 0.00 H new ATOM 855 N LEU A 56 -13.281 3.398 3.604 1.00 0.00 N ATOM 856 CA LEU A 56 -13.741 4.268 4.725 1.00 0.00 C ATOM 857 C LEU A 56 -14.199 3.408 5.894 1.00 0.00 C ATOM 858 O LEU A 56 -14.131 2.197 5.872 1.00 0.00 O ATOM 859 CB LEU A 56 -14.937 5.118 4.306 1.00 0.00 C ATOM 860 CG LEU A 56 -14.517 6.514 3.852 1.00 0.00 C ATOM 861 CD1 LEU A 56 -15.757 7.407 3.864 1.00 0.00 C ATOM 862 CD2 LEU A 56 -13.473 7.097 4.809 1.00 0.00 C ATOM 0 H LEU A 56 -13.781 2.514 3.511 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.903 4.907 5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -15.470 4.619 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.632 5.202 5.141 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.082 6.460 2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -15.484 8.412 3.543 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -16.505 7.000 3.184 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -16.167 7.447 4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.185 8.092 4.471 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -13.895 7.163 5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.595 6.451 4.827 1.00 0.00 H new ATOM 874 N ASN A 57 -14.683 4.057 6.908 1.00 0.00 N ATOM 875 CA ASN A 57 -15.174 3.343 8.117 1.00 0.00 C ATOM 876 C ASN A 57 -14.166 2.279 8.523 1.00 0.00 C ATOM 877 O ASN A 57 -14.466 1.107 8.575 1.00 0.00 O ATOM 878 CB ASN A 57 -16.540 2.686 7.856 1.00 0.00 C ATOM 879 CG ASN A 57 -17.617 3.734 7.530 1.00 0.00 C ATOM 880 OD1 ASN A 57 -18.780 3.402 7.466 1.00 0.00 O ATOM 881 ND2 ASN A 57 -17.294 4.982 7.321 1.00 0.00 N ATOM 0 H ASN A 57 -14.762 5.073 6.953 1.00 0.00 H new ATOM 0 HA ASN A 57 -15.292 4.070 8.921 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -16.454 1.982 7.028 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.842 2.113 8.732 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.018 5.667 7.106 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -16.317 5.272 7.373 1.00 0.00 H new ATOM 888 N GLN A 58 -12.975 2.686 8.846 1.00 0.00 N ATOM 889 CA GLN A 58 -11.964 1.699 9.297 1.00 0.00 C ATOM 890 C GLN A 58 -11.967 0.502 8.350 1.00 0.00 C ATOM 891 O GLN A 58 -11.739 -0.623 8.749 1.00 0.00 O ATOM 892 CB GLN A 58 -12.340 1.242 10.709 1.00 0.00 C ATOM 893 CG GLN A 58 -13.097 2.374 11.425 1.00 0.00 C ATOM 894 CD GLN A 58 -13.639 1.871 12.763 1.00 0.00 C ATOM 895 OE1 GLN A 58 -12.941 2.064 13.849 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -14.710 1.301 12.823 1.00 0.00 N flip ATOM 0 H GLN A 58 -12.659 3.655 8.817 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.970 2.146 9.299 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -12.961 0.347 10.661 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.443 0.978 11.269 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -12.432 3.222 11.588 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -13.917 2.727 10.800 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.256 1.150 11.975 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.064 0.973 13.722 1.00 0.00 H new ATOM 905 N GLY A 59 -12.228 0.740 7.100 1.00 0.00 N ATOM 906 CA GLY A 59 -12.253 -0.380 6.116 1.00 0.00 C ATOM 907 C GLY A 59 -10.824 -0.838 5.821 1.00 0.00 C ATOM 908 O GLY A 59 -9.900 -0.049 5.799 1.00 0.00 O ATOM 0 H GLY A 59 -12.426 1.662 6.712 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -12.837 -1.211 6.511 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.739 -0.057 5.195 1.00 0.00 H new ATOM 912 N HIS A 60 -10.634 -2.109 5.590 1.00 0.00 N ATOM 913 CA HIS A 60 -9.265 -2.614 5.290 1.00 0.00 C ATOM 914 C HIS A 60 -8.939 -2.329 3.824 1.00 0.00 C ATOM 915 O HIS A 60 -9.576 -2.843 2.925 1.00 0.00 O ATOM 916 CB HIS A 60 -9.208 -4.122 5.542 1.00 0.00 C ATOM 917 CG HIS A 60 -7.857 -4.487 6.094 1.00 0.00 C ATOM 918 ND1 HIS A 60 -7.157 -3.654 6.953 1.00 0.00 N ATOM 919 CD2 HIS A 60 -7.061 -5.591 5.913 1.00 0.00 C ATOM 920 CE1 HIS A 60 -5.996 -4.263 7.253 1.00 0.00 C ATOM 921 NE2 HIS A 60 -5.886 -5.447 6.645 1.00 0.00 N ATOM 0 H HIS A 60 -11.367 -2.818 5.596 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.540 -2.115 5.933 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -9.990 -4.414 6.243 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -9.392 -4.664 4.614 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -7.309 -6.442 5.296 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.244 -3.845 7.906 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.108 -6.104 6.704 1.00 0.00 H new ATOM 929 N CYS A 61 -7.961 -1.508 3.571 1.00 0.00 N ATOM 930 CA CYS A 61 -7.610 -1.186 2.161 1.00 0.00 C ATOM 931 C CYS A 61 -6.530 -2.147 1.655 1.00 0.00 C ATOM 932 O CYS A 61 -5.538 -2.386 2.315 1.00 0.00 O ATOM 933 CB CYS A 61 -7.074 0.243 2.090 1.00 0.00 C ATOM 934 SG CYS A 61 -6.606 0.632 0.383 1.00 0.00 S ATOM 0 H CYS A 61 -7.390 -1.046 4.278 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.501 -1.285 1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.832 0.944 2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.212 0.352 2.748 1.00 0.00 H new ATOM 939 N LYS A 62 -6.699 -2.672 0.472 1.00 0.00 N ATOM 940 CA LYS A 62 -5.672 -3.582 -0.098 1.00 0.00 C ATOM 941 C LYS A 62 -5.142 -2.916 -1.363 1.00 0.00 C ATOM 942 O LYS A 62 -5.872 -2.689 -2.305 1.00 0.00 O ATOM 943 CB LYS A 62 -6.302 -4.935 -0.439 1.00 0.00 C ATOM 944 CG LYS A 62 -5.582 -6.043 0.332 1.00 0.00 C ATOM 945 CD LYS A 62 -6.615 -6.984 0.953 1.00 0.00 C ATOM 946 CE LYS A 62 -5.905 -8.003 1.850 1.00 0.00 C ATOM 947 NZ LYS A 62 -5.548 -7.362 3.148 1.00 0.00 N ATOM 0 H LYS A 62 -7.509 -2.507 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.867 -3.758 0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.362 -4.929 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.234 -5.120 -1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.924 -6.598 -0.337 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.954 -5.610 1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.339 -6.413 1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -7.171 -7.499 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.552 -8.863 2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -5.007 -8.374 1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -5.222 -8.089 3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -4.789 -6.667 2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.383 -6.882 3.539 1.00 0.00 H new ATOM 974 N GLY A 64 -2.148 -2.339 -4.581 1.00 0.00 N ATOM 975 CA GLY A 64 -1.650 -3.174 -5.708 1.00 0.00 C ATOM 976 C GLY A 64 -1.522 -2.270 -6.936 1.00 0.00 C ATOM 977 O GLY A 64 -2.363 -1.434 -7.183 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.687 -3.618 -5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.338 -3.996 -5.908 1.00 0.00 H new ATOM 981 N ILE A 65 -0.479 -2.401 -7.700 1.00 0.00 N ATOM 982 CA ILE A 65 -0.340 -1.510 -8.884 1.00 0.00 C ATOM 983 C ILE A 65 -1.618 -1.597 -9.736 1.00 0.00 C ATOM 984 O ILE A 65 -2.313 -0.619 -9.932 1.00 0.00 O ATOM 985 CB ILE A 65 0.893 -1.927 -9.704 1.00 0.00 C ATOM 986 CG1 ILE A 65 2.115 -1.069 -9.318 1.00 0.00 C ATOM 987 CG2 ILE A 65 0.620 -1.767 -11.201 1.00 0.00 C ATOM 988 CD1 ILE A 65 1.722 0.411 -9.194 1.00 0.00 C ATOM 0 H ILE A 65 0.274 -3.075 -7.562 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.203 -0.478 -8.560 1.00 0.00 H new ATOM 0 HB ILE A 65 1.104 -2.974 -9.485 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.529 -1.421 -8.373 1.00 0.00 H new ATOM 0 HG13 ILE A 65 2.896 -1.181 -10.070 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.503 -2.066 -11.766 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.224 -2.395 -11.486 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.386 -0.725 -11.419 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.599 0.999 -8.921 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.331 0.765 -10.148 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.957 0.521 -8.425 1.00 0.00 H new ATOM 1000 N GLY A 66 -1.924 -2.757 -10.250 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.145 -2.904 -11.096 1.00 0.00 C ATOM 1002 C GLY A 66 -4.321 -2.163 -10.453 1.00 0.00 C ATOM 1003 O GLY A 66 -5.121 -1.544 -11.128 1.00 0.00 O ATOM 0 H GLY A 66 -1.381 -3.611 -10.121 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.956 -2.507 -12.093 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.391 -3.959 -11.214 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.427 -2.213 -9.155 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.549 -1.501 -8.471 1.00 0.00 C ATOM 1009 C ASP A 67 -5.468 -1.723 -6.956 1.00 0.00 C ATOM 1010 O ASP A 67 -4.423 -2.003 -6.409 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.898 -2.000 -8.996 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.236 -3.354 -8.365 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -7.848 -3.357 -7.310 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -6.877 -4.363 -8.948 1.00 0.00 O ATOM 0 H ASP A 67 -3.789 -2.714 -8.537 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.462 -0.435 -8.682 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.679 -1.276 -8.763 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.863 -2.094 -10.081 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.566 -1.578 -6.274 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.563 -1.751 -4.795 1.00 0.00 C ATOM 1021 C TYR A 68 -7.943 -2.251 -4.350 1.00 0.00 C ATOM 1022 O TYR A 68 -8.952 -1.640 -4.641 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.290 -0.392 -4.155 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.320 0.584 -4.672 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.307 0.946 -6.025 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.293 1.114 -3.815 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.256 1.832 -6.525 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.250 2.007 -4.318 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.231 2.365 -5.674 1.00 0.00 C ATOM 1030 OH TYR A 68 -10.172 3.244 -6.168 1.00 0.00 O ATOM 0 H TYR A 68 -7.473 -1.345 -6.679 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.800 -2.469 -4.495 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.345 -0.465 -3.069 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.285 -0.050 -4.401 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.556 0.535 -6.684 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.306 0.836 -2.771 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -8.240 2.108 -7.569 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -10.002 2.419 -3.661 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.775 3.518 -5.446 1.00 0.00 H new ATOM 1040 N THR A 69 -8.004 -3.351 -3.652 1.00 0.00 N ATOM 1041 CA THR A 69 -9.317 -3.873 -3.203 1.00 0.00 C ATOM 1042 C THR A 69 -9.589 -3.391 -1.781 1.00 0.00 C ATOM 1043 O THR A 69 -8.853 -3.702 -0.873 1.00 0.00 O ATOM 1044 CB THR A 69 -9.256 -5.394 -3.214 1.00 0.00 C ATOM 1045 OG1 THR A 69 -8.296 -5.838 -2.265 1.00 0.00 O ATOM 1046 CG2 THR A 69 -8.855 -5.859 -4.606 1.00 0.00 C ATOM 0 H THR A 69 -7.197 -3.910 -3.374 1.00 0.00 H new ATOM 0 HA THR A 69 -10.110 -3.522 -3.863 1.00 0.00 H new ATOM 0 HB THR A 69 -10.231 -5.807 -2.954 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.258 -6.817 -2.271 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.808 -6.948 -4.626 1.00 0.00 H new ATOM 0 HG22 THR A 69 -9.592 -5.514 -5.331 1.00 0.00 H new ATOM 0 HG23 THR A 69 -7.877 -5.449 -4.859 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.638 -2.650 -1.562 1.00 0.00 N ATOM 1055 CA CYS A 70 -10.914 -2.184 -0.196 1.00 0.00 C ATOM 1056 C CYS A 70 -11.553 -3.325 0.580 1.00 0.00 C ATOM 1057 O CYS A 70 -11.628 -4.447 0.122 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.883 -1.002 -0.233 1.00 0.00 C ATOM 1059 SG CYS A 70 -10.972 0.529 -0.530 1.00 0.00 S ATOM 0 H CYS A 70 -11.307 -2.353 -2.272 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.985 -1.868 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.624 -1.153 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.426 -0.936 0.710 1.00 0.00 H new ATOM 1064 N THR A 71 -12.013 -3.032 1.744 1.00 0.00 N ATOM 1065 CA THR A 71 -12.665 -4.078 2.589 1.00 0.00 C ATOM 1066 C THR A 71 -13.515 -3.404 3.668 1.00 0.00 C ATOM 1067 O THR A 71 -13.164 -2.363 4.185 1.00 0.00 O ATOM 1068 CB THR A 71 -11.589 -4.940 3.252 1.00 0.00 C ATOM 1069 OG1 THR A 71 -10.576 -5.247 2.305 1.00 0.00 O ATOM 1070 CG2 THR A 71 -12.214 -6.229 3.767 1.00 0.00 C ATOM 0 H THR A 71 -11.972 -2.104 2.165 1.00 0.00 H new ATOM 0 HA THR A 71 -13.301 -4.706 1.965 1.00 0.00 H new ATOM 0 HB THR A 71 -11.150 -4.393 4.086 1.00 0.00 H new ATOM 0 HG1 THR A 71 -9.917 -4.522 2.285 1.00 0.00 H new ATOM 0 HG21 THR A 71 -11.446 -6.842 4.239 1.00 0.00 H new ATOM 0 HG22 THR A 71 -12.988 -5.992 4.496 1.00 0.00 H new ATOM 0 HG23 THR A 71 -12.655 -6.777 2.935 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.624 -3.992 4.020 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.482 -3.382 5.072 1.00 0.00 C ATOM 1080 C CYS A 72 -15.399 -4.240 6.344 1.00 0.00 C ATOM 1081 O CYS A 72 -15.756 -5.401 6.335 1.00 0.00 O ATOM 1082 CB CYS A 72 -16.932 -3.327 4.581 1.00 0.00 C ATOM 1083 SG CYS A 72 -17.038 -2.288 3.100 1.00 0.00 S ATOM 0 H CYS A 72 -14.972 -4.866 3.626 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.139 -2.370 5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.289 -4.333 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.576 -2.927 5.364 1.00 0.00 H new ATOM 1088 N ALA A 73 -14.920 -3.687 7.434 1.00 0.00 N ATOM 1089 CA ALA A 73 -14.809 -4.481 8.694 1.00 0.00 C ATOM 1090 C ALA A 73 -16.112 -5.227 8.970 1.00 0.00 C ATOM 1091 O ALA A 73 -17.064 -5.144 8.220 1.00 0.00 O ATOM 1092 CB ALA A 73 -14.547 -3.547 9.867 1.00 0.00 C ATOM 0 H ALA A 73 -14.602 -2.720 7.503 1.00 0.00 H new ATOM 0 HA ALA A 73 -13.991 -5.192 8.577 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -14.467 -4.129 10.785 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -13.617 -3.004 9.699 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.370 -2.838 9.958 1.00 0.00 H new ATOM 1098 N GLU A 74 -16.171 -5.934 10.067 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.390 -6.653 10.420 1.00 0.00 C ATOM 1100 C GLU A 74 -18.352 -5.667 11.044 1.00 0.00 C ATOM 1101 O GLU A 74 -18.262 -5.287 12.194 1.00 0.00 O ATOM 1102 CB GLU A 74 -17.053 -7.754 11.392 1.00 0.00 C ATOM 1103 CG GLU A 74 -18.340 -8.272 11.986 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.191 -9.747 12.362 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -17.941 -10.542 11.472 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -18.331 -10.057 13.534 1.00 0.00 O ATOM 0 H GLU A 74 -15.404 -6.034 10.732 1.00 0.00 H new ATOM 0 HA GLU A 74 -17.848 -7.101 9.538 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -16.518 -8.557 10.885 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.396 -7.380 12.177 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -18.603 -7.689 12.869 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.154 -8.152 11.271 1.00 0.00 H new ATOM 1113 N GLY A 75 -19.254 -5.264 10.247 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.286 -4.278 10.665 1.00 0.00 C ATOM 1115 C GLY A 75 -20.167 -3.038 9.794 1.00 0.00 C ATOM 1116 O GLY A 75 -20.627 -1.971 10.143 1.00 0.00 O ATOM 0 H GLY A 75 -19.340 -5.578 9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.282 -4.711 10.569 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.153 -4.015 11.714 1.00 0.00 H new ATOM 1120 N PHE A 76 -19.525 -3.162 8.677 1.00 0.00 N ATOM 1121 CA PHE A 76 -19.341 -1.989 7.800 1.00 0.00 C ATOM 1122 C PHE A 76 -20.079 -2.212 6.477 1.00 0.00 C ATOM 1123 O PHE A 76 -20.401 -3.327 6.117 1.00 0.00 O ATOM 1124 CB PHE A 76 -17.852 -1.832 7.572 1.00 0.00 C ATOM 1125 CG PHE A 76 -17.232 -1.476 8.897 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -17.314 -2.358 9.986 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -16.600 -0.250 9.042 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -16.755 -2.000 11.218 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -16.035 0.110 10.273 1.00 0.00 C ATOM 1130 CZ PHE A 76 -16.113 -0.766 11.361 1.00 0.00 C ATOM 0 H PHE A 76 -19.117 -4.031 8.332 1.00 0.00 H new ATOM 0 HA PHE A 76 -19.748 -1.085 8.254 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -17.423 -2.755 7.183 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -17.656 -1.054 6.834 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -17.808 -3.312 9.873 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -16.543 0.429 8.204 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -16.819 -2.676 12.058 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -15.540 1.063 10.382 1.00 0.00 H new ATOM 0 HZ PHE A 76 -15.678 -0.490 12.310 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.363 -1.162 5.757 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.098 -1.328 4.461 1.00 0.00 C ATOM 1142 C GLU A 77 -20.907 -0.093 3.581 1.00 0.00 C ATOM 1143 O GLU A 77 -20.462 0.938 4.034 1.00 0.00 O ATOM 1144 CB GLU A 77 -22.593 -1.495 4.738 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.094 -0.270 5.490 1.00 0.00 C ATOM 1146 CD GLU A 77 -24.590 -0.416 5.772 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -25.214 -1.251 5.138 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -25.087 0.312 6.616 1.00 0.00 O ATOM 0 H GLU A 77 -20.122 -0.202 6.003 1.00 0.00 H new ATOM 0 HA GLU A 77 -20.705 -2.207 3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.139 -1.612 3.802 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -22.769 -2.396 5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -22.547 -0.157 6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -22.911 0.630 4.903 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.268 -0.186 2.328 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.132 0.990 1.421 1.00 0.00 C ATOM 1157 C GLY A 78 -19.992 0.759 0.428 1.00 0.00 C ATOM 1158 O GLY A 78 -19.193 -0.143 0.582 1.00 0.00 O ATOM 0 H GLY A 78 -21.651 -1.026 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.066 1.154 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -20.939 1.889 2.006 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.916 1.568 -0.596 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.844 1.411 -1.601 1.00 0.00 C ATOM 1164 C LYS A 79 -17.491 1.420 -0.910 1.00 0.00 C ATOM 1165 O LYS A 79 -16.644 0.581 -1.144 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.934 2.565 -2.584 1.00 0.00 C ATOM 1167 CG LYS A 79 -18.481 2.083 -3.948 1.00 0.00 C ATOM 1168 CD LYS A 79 -19.700 1.708 -4.789 1.00 0.00 C ATOM 1169 CE LYS A 79 -19.358 0.512 -5.678 1.00 0.00 C ATOM 1170 NZ LYS A 79 -19.718 -0.749 -4.970 1.00 0.00 N ATOM 0 H LYS A 79 -20.562 2.337 -0.774 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.959 0.465 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.957 2.937 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.310 3.394 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -17.907 2.863 -4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.822 1.222 -3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -20.541 1.464 -4.140 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -20.006 2.555 -5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -19.899 0.580 -6.622 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -18.295 0.516 -5.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -19.486 -1.564 -5.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -19.183 -0.813 -4.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -20.737 -0.751 -4.762 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.299 2.359 -0.051 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.020 2.453 0.694 1.00 0.00 C ATOM 1186 C ASN A 80 -16.308 2.136 2.151 1.00 0.00 C ATOM 1187 O ASN A 80 -15.712 2.695 3.042 1.00 0.00 O ATOM 1188 CB ASN A 80 -15.483 3.882 0.600 1.00 0.00 C ATOM 1189 CG ASN A 80 -15.739 4.439 -0.800 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -15.757 3.704 -1.767 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -15.937 5.720 -0.949 1.00 0.00 N ATOM 0 H ASN A 80 -17.982 3.082 0.176 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.287 1.760 0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -15.967 4.512 1.346 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.415 3.894 0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -16.107 6.105 -1.878 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -15.922 6.336 -0.136 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.252 1.280 2.417 1.00 0.00 N ATOM 1199 CA CYS A 81 -17.583 1.011 3.835 1.00 0.00 C ATOM 1200 C CYS A 81 -17.826 2.378 4.468 1.00 0.00 C ATOM 1201 O CYS A 81 -17.033 2.862 5.243 1.00 0.00 O ATOM 1202 CB CYS A 81 -16.409 0.312 4.525 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.639 -0.856 3.375 1.00 0.00 S ATOM 0 H CYS A 81 -17.798 0.765 1.726 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.453 0.361 3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -15.677 1.049 4.856 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -16.757 -0.213 5.415 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.883 3.035 4.071 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.157 4.398 4.573 1.00 0.00 C ATOM 1210 C GLU A 82 -20.267 4.383 5.631 1.00 0.00 C ATOM 1211 O GLU A 82 -20.341 5.259 6.471 1.00 0.00 O ATOM 1212 CB GLU A 82 -19.592 5.245 3.381 1.00 0.00 C ATOM 1213 CG GLU A 82 -19.986 6.622 3.871 1.00 0.00 C ATOM 1214 CD GLU A 82 -20.026 7.598 2.694 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -20.391 7.174 1.609 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -19.692 8.754 2.897 1.00 0.00 O ATOM 0 H GLU A 82 -19.573 2.674 3.412 1.00 0.00 H new ATOM 0 HA GLU A 82 -18.262 4.807 5.041 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -18.780 5.321 2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -20.431 4.773 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -20.962 6.581 4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -19.274 6.969 4.620 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.132 3.407 5.603 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.229 3.366 6.619 1.00 0.00 C ATOM 1225 C PHE A 83 -21.851 2.394 7.724 1.00 0.00 C ATOM 1226 O PHE A 83 -22.367 1.301 7.804 1.00 0.00 O ATOM 1227 CB PHE A 83 -23.549 2.900 6.001 1.00 0.00 C ATOM 1228 CG PHE A 83 -23.541 3.136 4.526 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -22.991 4.308 4.023 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.101 2.191 3.669 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -22.993 4.541 2.651 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.112 2.416 2.297 1.00 0.00 C ATOM 1233 CZ PHE A 83 -23.557 3.596 1.780 1.00 0.00 C ATOM 0 H PHE A 83 -21.130 2.642 4.929 1.00 0.00 H new ATOM 0 HA PHE A 83 -22.361 4.375 7.011 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -23.701 1.840 6.206 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.382 3.435 6.458 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -22.563 5.037 4.695 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.527 1.283 4.071 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -22.561 5.449 2.257 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.546 1.685 1.632 1.00 0.00 H new ATOM 0 HZ PHE A 83 -23.564 3.777 0.715 1.00 0.00 H new ATOM 1243 N SER A 84 -20.957 2.782 8.574 1.00 0.00 N ATOM 1244 CA SER A 84 -20.542 1.869 9.679 1.00 0.00 C ATOM 1245 C SER A 84 -21.782 1.208 10.290 1.00 0.00 C ATOM 1246 O SER A 84 -22.433 1.762 11.153 1.00 0.00 O ATOM 1247 CB SER A 84 -19.805 2.664 10.752 1.00 0.00 C ATOM 1248 OG SER A 84 -20.259 4.011 10.737 1.00 0.00 O ATOM 0 H SER A 84 -20.491 3.689 8.559 1.00 0.00 H new ATOM 0 HA SER A 84 -19.880 1.100 9.282 1.00 0.00 H new ATOM 0 HB2 SER A 84 -19.979 2.221 11.733 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.730 2.629 10.573 1.00 0.00 H new ATOM 0 HG SER A 84 -19.788 4.523 11.427 1.00 0.00 H new ATOM 1254 N THR A 85 -22.116 0.028 9.839 1.00 0.00 N ATOM 1255 CA THR A 85 -23.316 -0.673 10.381 1.00 0.00 C ATOM 1256 C THR A 85 -23.067 -1.080 11.827 1.00 0.00 C ATOM 1257 O THR A 85 -23.967 -1.472 12.542 1.00 0.00 O ATOM 1258 CB THR A 85 -23.593 -1.914 9.542 1.00 0.00 C ATOM 1259 OG1 THR A 85 -22.725 -2.966 9.939 1.00 0.00 O ATOM 1260 CG2 THR A 85 -23.346 -1.555 8.090 1.00 0.00 C ATOM 0 H THR A 85 -21.608 -0.482 9.116 1.00 0.00 H new ATOM 0 HA THR A 85 -24.176 -0.004 10.342 1.00 0.00 H new ATOM 0 HB THR A 85 -24.621 -2.248 9.679 1.00 0.00 H new ATOM 0 HG1 THR A 85 -22.907 -3.762 9.398 1.00 0.00 H new ATOM 0 HG21 THR A 85 -23.536 -2.426 7.462 1.00 0.00 H new ATOM 0 HG22 THR A 85 -24.013 -0.744 7.797 1.00 0.00 H new ATOM 0 HG23 THR A 85 -22.311 -1.237 7.965 1.00 0.00 H new ATOM 1268 N ARG A 86 -21.845 -0.983 12.257 1.00 0.00 N ATOM 1269 CA ARG A 86 -21.503 -1.356 13.654 1.00 0.00 C ATOM 1270 C ARG A 86 -22.265 -2.620 14.058 1.00 0.00 C ATOM 1271 O ARG A 86 -22.422 -2.839 15.247 1.00 0.00 O ATOM 1272 CB ARG A 86 -21.881 -0.208 14.580 1.00 0.00 C ATOM 1273 CG ARG A 86 -20.626 0.316 15.274 1.00 0.00 C ATOM 1274 CD ARG A 86 -20.643 1.845 15.261 1.00 0.00 C ATOM 1275 NE ARG A 86 -21.803 2.334 16.058 1.00 0.00 N ATOM 1276 CZ ARG A 86 -21.865 3.586 16.426 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -20.912 4.415 16.095 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -22.882 4.011 17.124 1.00 0.00 N ATOM 1279 OXT ARG A 86 -22.679 -3.347 13.169 1.00 0.00 O ATOM 0 H ARG A 86 -21.059 -0.658 11.694 1.00 0.00 H new ATOM 0 HA ARG A 86 -20.433 -1.552 13.729 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -22.356 0.591 14.011 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -22.605 -0.547 15.321 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -20.584 -0.050 16.300 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -19.735 -0.054 14.767 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -19.713 2.233 15.676 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -20.712 2.210 14.236 1.00 0.00 H new ATOM 0 HE ARG A 86 -22.550 1.690 16.317 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -20.117 4.086 15.548 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -20.963 5.392 16.384 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -23.629 3.366 17.382 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -22.931 4.988 17.411 1.00 0.00 H new