USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=12 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 57 ASN :FLIP amide:sc= -5.94! C(o=-9.8!,f=-6.6!) USER MOD Set 1.2: A 84 SER OG : rot 180:sc= -0.708 USER MOD Set 2.1: A 42 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 45 LYS NZ :NH3+ -151:sc= -0.189 (180deg=-1.36!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -22.1! C(o=-22!,f=-27!) USER MOD Single : A 37 THR OG1 : rot 99:sc= -4.57! USER MOD Single : A 43 LYS NZ :NH3+ -143:sc= -0.141 (180deg=-1.68!) USER MOD Single : A 44 TYR OH : rot 142:sc= -4.21! USER MOD Single : A 49 GLN : amide:sc= -4.74! C(o=-4.7!,f=-9.6!) USER MOD Single : A 53 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.4) USER MOD Single : A 58 GLN : amide:sc= -0.79 K(o=-0.79,f=-5.1!) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 100:sc= -0.975 USER MOD Single : A 71 THR OG1 : rot -30:sc= 0.287! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -2.56! C(o=-2.6!,f=-8.6!) USER MOD Single : A 85 THR OG1 : rot 180:sc= -0.54 USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 4.888 0.307 -2.262 1.00 0.00 N ATOM 265 CA CYS A 17 5.697 -0.895 -2.611 1.00 0.00 C ATOM 266 C CYS A 17 4.765 -2.014 -3.072 1.00 0.00 C ATOM 267 O CYS A 17 5.082 -3.184 -3.017 1.00 0.00 O ATOM 268 CB CYS A 17 6.532 -1.327 -1.401 1.00 0.00 C ATOM 269 SG CYS A 17 7.436 -2.847 -1.787 1.00 0.00 S ATOM 0 HA CYS A 17 6.383 -0.660 -3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.232 -0.536 -1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.884 -1.488 -0.540 1.00 0.00 H new ATOM 274 N LEU A 18 3.621 -1.652 -3.568 1.00 0.00 N ATOM 275 CA LEU A 18 2.680 -2.680 -4.075 1.00 0.00 C ATOM 276 C LEU A 18 3.146 -3.100 -5.466 1.00 0.00 C ATOM 277 O LEU A 18 2.724 -4.101 -6.010 1.00 0.00 O ATOM 278 CB LEU A 18 1.268 -2.096 -4.145 1.00 0.00 C ATOM 279 CG LEU A 18 0.297 -3.012 -3.400 1.00 0.00 C ATOM 280 CD1 LEU A 18 0.401 -4.432 -3.958 1.00 0.00 C ATOM 281 CD2 LEU A 18 0.649 -3.023 -1.910 1.00 0.00 C ATOM 0 H LEU A 18 3.296 -0.688 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 18 2.662 -3.544 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.254 -1.099 -3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.959 -1.990 -5.185 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.721 -2.645 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.292 -5.084 -3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.151 -4.425 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.418 -4.801 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.043 -3.676 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.667 -3.389 -1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.573 -2.012 -1.511 1.00 0.00 H new ATOM 327 N ALA A 21 7.710 -0.035 -7.509 1.00 0.00 N ATOM 328 CA ALA A 21 8.053 1.355 -7.086 1.00 0.00 C ATOM 329 C ALA A 21 8.673 1.360 -5.685 1.00 0.00 C ATOM 330 O ALA A 21 8.722 2.381 -5.030 1.00 0.00 O ATOM 331 CB ALA A 21 6.780 2.201 -7.072 1.00 0.00 C ATOM 0 HA ALA A 21 8.776 1.767 -7.790 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.022 3.218 -6.764 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.344 2.219 -8.071 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.065 1.770 -6.371 1.00 0.00 H new ATOM 337 N CYS A 22 9.144 0.240 -5.213 1.00 0.00 N ATOM 338 CA CYS A 22 9.752 0.217 -3.848 1.00 0.00 C ATOM 339 C CYS A 22 11.069 -0.558 -3.862 1.00 0.00 C ATOM 340 O CYS A 22 11.647 -0.818 -4.898 1.00 0.00 O ATOM 341 CB CYS A 22 8.797 -0.449 -2.880 1.00 0.00 C ATOM 342 SG CYS A 22 8.716 -2.226 -3.205 1.00 0.00 S ATOM 0 H CYS A 22 9.136 -0.653 -5.705 1.00 0.00 H new ATOM 0 HA CYS A 22 9.946 1.243 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.125 -0.274 -1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.805 -0.009 -2.976 1.00 0.00 H new ATOM 347 N SER A 23 11.534 -0.938 -2.706 1.00 0.00 N ATOM 348 CA SER A 23 12.797 -1.709 -2.609 1.00 0.00 C ATOM 349 C SER A 23 12.945 -2.199 -1.170 1.00 0.00 C ATOM 350 O SER A 23 12.669 -1.479 -0.232 1.00 0.00 O ATOM 351 CB SER A 23 13.983 -0.813 -2.973 1.00 0.00 C ATOM 352 OG SER A 23 14.152 0.175 -1.965 1.00 0.00 O ATOM 0 H SER A 23 11.083 -0.742 -1.812 1.00 0.00 H new ATOM 0 HA SER A 23 12.775 -2.554 -3.297 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.889 -1.411 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.812 -0.338 -3.939 1.00 0.00 H new ATOM 0 HG SER A 23 14.912 0.750 -2.194 1.00 0.00 H new ATOM 358 N LEU A 24 13.360 -3.420 -0.985 1.00 0.00 N ATOM 359 CA LEU A 24 13.508 -3.958 0.398 1.00 0.00 C ATOM 360 C LEU A 24 14.122 -2.906 1.337 1.00 0.00 C ATOM 361 O LEU A 24 13.973 -2.997 2.534 1.00 0.00 O ATOM 362 CB LEU A 24 14.344 -5.260 0.375 1.00 0.00 C ATOM 363 CG LEU A 24 15.832 -5.001 0.653 1.00 0.00 C ATOM 364 CD1 LEU A 24 16.313 -3.814 -0.169 1.00 0.00 C ATOM 365 CD2 LEU A 24 16.045 -4.721 2.145 1.00 0.00 C ATOM 0 H LEU A 24 13.604 -4.071 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 24 12.519 -4.197 0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 24 13.953 -5.954 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 24 14.236 -5.741 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 24 16.404 -5.885 0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 24 17.369 -3.636 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 24 16.177 -4.027 -1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 24 15.738 -2.928 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 24 17.103 -4.538 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 24 15.468 -3.844 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 24 15.716 -5.582 2.727 1.00 0.00 H new ATOM 411 N ALA A 27 10.956 -0.097 2.224 1.00 0.00 N ATOM 412 CA ALA A 27 9.994 -0.730 3.167 1.00 0.00 C ATOM 413 C ALA A 27 10.778 -1.470 4.257 1.00 0.00 C ATOM 414 O ALA A 27 10.748 -2.682 4.344 1.00 0.00 O ATOM 415 CB ALA A 27 9.096 -1.715 2.393 1.00 0.00 C ATOM 0 HA ALA A 27 9.366 0.031 3.631 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.390 -2.181 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.548 -1.177 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.714 -2.485 1.931 1.00 0.00 H new ATOM 421 N ARG A 28 11.491 -0.748 5.082 1.00 0.00 N ATOM 422 CA ARG A 28 12.290 -1.402 6.157 1.00 0.00 C ATOM 423 C ARG A 28 11.864 -0.897 7.532 1.00 0.00 C ATOM 424 O ARG A 28 11.060 -1.499 8.215 1.00 0.00 O ATOM 425 CB ARG A 28 13.766 -1.108 5.935 1.00 0.00 C ATOM 426 CG ARG A 28 14.328 -2.051 4.878 1.00 0.00 C ATOM 427 CD ARG A 28 15.750 -2.455 5.253 1.00 0.00 C ATOM 428 NE ARG A 28 15.732 -3.763 5.965 1.00 0.00 N ATOM 429 CZ ARG A 28 16.829 -4.462 6.079 1.00 0.00 C ATOM 430 NH1 ARG A 28 17.942 -4.034 5.546 1.00 0.00 N ATOM 431 NH2 ARG A 28 16.812 -5.597 6.721 1.00 0.00 N ATOM 0 H ARG A 28 11.553 0.270 5.056 1.00 0.00 H new ATOM 0 HA ARG A 28 12.117 -2.478 6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.896 -0.073 5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.314 -1.227 6.870 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.698 -2.937 4.795 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.323 -1.564 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.366 -2.527 4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.199 -1.691 5.888 1.00 0.00 H new ATOM 0 HE ARG A 28 14.861 -4.113 6.364 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.957 -3.150 5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.796 -4.584 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.943 -5.937 7.133 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.668 -6.145 6.811 1.00 0.00 H new ATOM 462 N VAL A 30 10.041 1.445 8.170 1.00 0.00 N ATOM 463 CA VAL A 30 8.778 2.232 8.087 1.00 0.00 C ATOM 464 C VAL A 30 7.702 1.562 8.935 1.00 0.00 C ATOM 465 O VAL A 30 6.888 2.219 9.553 1.00 0.00 O ATOM 466 CB VAL A 30 8.319 2.304 6.639 1.00 0.00 C ATOM 467 CG1 VAL A 30 7.459 3.553 6.451 1.00 0.00 C ATOM 468 CG2 VAL A 30 9.549 2.377 5.734 1.00 0.00 C ATOM 0 HA VAL A 30 8.953 3.241 8.460 1.00 0.00 H new ATOM 0 HB VAL A 30 7.732 1.422 6.383 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.125 3.613 5.415 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.592 3.500 7.109 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.046 4.439 6.695 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.232 2.429 4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.130 3.265 5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.163 1.489 5.882 1.00 0.00 H new ATOM 478 N PHE A 31 7.709 0.263 9.003 1.00 0.00 N ATOM 479 CA PHE A 31 6.696 -0.425 9.854 1.00 0.00 C ATOM 480 C PHE A 31 7.394 -1.297 10.896 1.00 0.00 C ATOM 481 O PHE A 31 8.160 -2.182 10.571 1.00 0.00 O ATOM 482 CB PHE A 31 5.727 -1.315 9.049 1.00 0.00 C ATOM 483 CG PHE A 31 6.152 -1.528 7.608 1.00 0.00 C ATOM 484 CD1 PHE A 31 7.468 -1.887 7.277 1.00 0.00 C ATOM 485 CD2 PHE A 31 5.193 -1.404 6.597 1.00 0.00 C ATOM 486 CE1 PHE A 31 7.818 -2.107 5.939 1.00 0.00 C ATOM 487 CE2 PHE A 31 5.541 -1.630 5.264 1.00 0.00 C ATOM 488 CZ PHE A 31 6.854 -1.978 4.933 1.00 0.00 C ATOM 0 H PHE A 31 8.362 -0.349 8.514 1.00 0.00 H new ATOM 0 HA PHE A 31 6.112 0.365 10.326 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.643 -2.284 9.541 1.00 0.00 H new ATOM 0 HB3 PHE A 31 4.735 -0.863 9.063 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.210 -1.994 8.054 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.179 -1.132 6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.832 -2.376 5.684 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.796 -1.536 4.488 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.124 -2.147 3.901 1.00 0.00 H new ATOM 515 N ASP A 33 6.285 -3.553 12.201 1.00 0.00 N ATOM 516 CA ASP A 33 5.771 -4.920 11.940 1.00 0.00 C ATOM 517 C ASP A 33 6.903 -5.930 11.842 1.00 0.00 C ATOM 518 O ASP A 33 7.629 -5.978 10.871 1.00 0.00 O ATOM 519 CB ASP A 33 4.990 -4.911 10.633 1.00 0.00 C ATOM 520 CG ASP A 33 3.528 -4.565 10.914 1.00 0.00 C ATOM 521 OD1 ASP A 33 2.944 -5.199 11.778 1.00 0.00 O ATOM 522 OD2 ASP A 33 3.016 -3.672 10.260 1.00 0.00 O ATOM 0 HA ASP A 33 5.128 -5.212 12.770 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.421 -4.184 9.945 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.058 -5.886 10.150 1.00 0.00 H new ATOM 527 N ALA A 34 7.023 -6.777 12.827 1.00 0.00 N ATOM 528 CA ALA A 34 8.063 -7.831 12.768 1.00 0.00 C ATOM 529 C ALA A 34 7.520 -8.910 11.837 1.00 0.00 C ATOM 530 O ALA A 34 8.251 -9.630 11.185 1.00 0.00 O ATOM 531 CB ALA A 34 8.309 -8.404 14.159 1.00 0.00 C ATOM 0 H ALA A 34 6.445 -6.781 13.667 1.00 0.00 H new ATOM 0 HA ALA A 34 9.013 -7.437 12.406 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.075 -9.178 14.104 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.643 -7.609 14.826 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.385 -8.835 14.543 1.00 0.00 H new ATOM 554 N GLN A 36 5.030 -8.179 9.248 1.00 0.00 N ATOM 555 CA GLN A 36 5.074 -7.585 7.889 1.00 0.00 C ATOM 556 C GLN A 36 6.524 -7.592 7.436 1.00 0.00 C ATOM 557 O GLN A 36 6.811 -7.814 6.290 1.00 0.00 O ATOM 558 CB GLN A 36 4.476 -6.159 7.840 1.00 0.00 C ATOM 559 CG GLN A 36 5.559 -5.071 7.855 1.00 0.00 C ATOM 560 CD GLN A 36 6.268 -4.978 6.499 1.00 0.00 C ATOM 561 OE1 GLN A 36 7.351 -5.500 6.320 1.00 0.00 O ATOM 562 NE2 GLN A 36 5.710 -4.302 5.539 1.00 0.00 N ATOM 0 HA GLN A 36 4.456 -8.179 7.216 1.00 0.00 H new ATOM 0 HB2 GLN A 36 3.870 -6.053 6.940 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.810 -6.017 8.691 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.109 -4.109 8.100 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.288 -5.290 8.635 1.00 0.00 H new ATOM 0 HE21 GLN A 36 4.801 -3.863 5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.181 -4.211 4.639 1.00 0.00 H new ATOM 571 N THR A 37 7.467 -7.377 8.319 1.00 0.00 N ATOM 572 CA THR A 37 8.888 -7.421 7.841 1.00 0.00 C ATOM 573 C THR A 37 9.001 -8.614 6.880 1.00 0.00 C ATOM 574 O THR A 37 9.232 -8.455 5.703 1.00 0.00 O ATOM 575 CB THR A 37 9.856 -7.588 9.016 1.00 0.00 C ATOM 576 OG1 THR A 37 9.125 -7.792 10.206 1.00 0.00 O ATOM 577 CG2 THR A 37 10.706 -6.327 9.166 1.00 0.00 C ATOM 0 H THR A 37 7.328 -7.181 9.310 1.00 0.00 H new ATOM 0 HA THR A 37 9.151 -6.489 7.340 1.00 0.00 H new ATOM 0 HB THR A 37 10.501 -8.446 8.827 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.092 -8.750 10.409 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.394 -6.449 10.003 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.274 -6.160 8.251 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.057 -5.471 9.351 1.00 0.00 H new ATOM 585 N ASP A 38 8.761 -9.797 7.370 1.00 0.00 N ATOM 586 CA ASP A 38 8.769 -11.004 6.492 1.00 0.00 C ATOM 587 C ASP A 38 7.401 -11.150 5.806 1.00 0.00 C ATOM 588 O ASP A 38 7.296 -10.990 4.623 1.00 0.00 O ATOM 589 CB ASP A 38 9.083 -12.216 7.349 1.00 0.00 C ATOM 590 CG ASP A 38 8.630 -13.499 6.646 1.00 0.00 C ATOM 591 OD1 ASP A 38 7.439 -13.765 6.652 1.00 0.00 O ATOM 592 OD2 ASP A 38 9.481 -14.193 6.114 1.00 0.00 O ATOM 0 H ASP A 38 8.557 -9.983 8.352 1.00 0.00 H new ATOM 0 HA ASP A 38 9.527 -10.910 5.714 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.154 -12.261 7.548 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.583 -12.127 8.314 1.00 0.00 H new ATOM 614 N PHE A 40 5.091 -9.366 4.992 1.00 0.00 N ATOM 615 CA PHE A 40 5.021 -8.385 3.887 1.00 0.00 C ATOM 616 C PHE A 40 5.813 -8.947 2.716 1.00 0.00 C ATOM 617 O PHE A 40 5.332 -9.033 1.632 1.00 0.00 O ATOM 618 CB PHE A 40 5.628 -7.059 4.333 1.00 0.00 C ATOM 619 CG PHE A 40 5.159 -5.962 3.440 1.00 0.00 C ATOM 620 CD1 PHE A 40 5.860 -5.660 2.270 1.00 0.00 C ATOM 621 CD2 PHE A 40 4.012 -5.256 3.781 1.00 0.00 C ATOM 622 CE1 PHE A 40 5.413 -4.634 1.437 1.00 0.00 C ATOM 623 CE2 PHE A 40 3.559 -4.231 2.952 1.00 0.00 C ATOM 624 CZ PHE A 40 4.263 -3.915 1.777 1.00 0.00 C ATOM 0 HA PHE A 40 3.985 -8.210 3.598 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.344 -6.847 5.364 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.716 -7.120 4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.746 -6.220 2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.474 -5.500 4.685 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.953 -4.396 0.533 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.667 -3.680 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.916 -3.117 1.137 1.00 0.00 H new ATOM 634 N TRP A 41 7.032 -9.326 2.929 1.00 0.00 N ATOM 635 CA TRP A 41 7.838 -9.884 1.814 1.00 0.00 C ATOM 636 C TRP A 41 7.517 -11.379 1.556 1.00 0.00 C ATOM 637 O TRP A 41 7.024 -11.725 0.507 1.00 0.00 O ATOM 638 CB TRP A 41 9.311 -9.729 2.154 1.00 0.00 C ATOM 639 CG TRP A 41 9.655 -8.303 2.421 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.359 -7.885 3.498 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.350 -7.110 1.636 1.00 0.00 C ATOM 642 NE1 TRP A 41 10.504 -6.511 3.429 1.00 0.00 N ATOM 643 CE2 TRP A 41 9.901 -5.987 2.301 1.00 0.00 C ATOM 644 CE3 TRP A 41 8.657 -6.891 0.428 1.00 0.00 C ATOM 645 CZ2 TRP A 41 9.771 -4.696 1.786 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.525 -5.592 -0.090 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.081 -4.498 0.587 1.00 0.00 C ATOM 0 H TRP A 41 7.510 -9.275 3.829 1.00 0.00 H new ATOM 0 HA TRP A 41 7.591 -9.337 0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.551 -10.334 3.029 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.919 -10.105 1.331 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.744 -8.519 4.282 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.996 -5.952 4.126 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.225 -7.727 -0.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.201 -3.856 2.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.992 -5.435 -1.016 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.976 -3.502 0.182 1.00 0.00 H new ATOM 658 N SER A 42 7.827 -12.263 2.487 1.00 0.00 N ATOM 659 CA SER A 42 7.576 -13.718 2.306 1.00 0.00 C ATOM 660 C SER A 42 6.084 -13.991 2.389 1.00 0.00 C ATOM 661 O SER A 42 5.557 -14.419 3.396 1.00 0.00 O ATOM 662 CB SER A 42 8.299 -14.503 3.400 1.00 0.00 C ATOM 663 OG SER A 42 9.430 -15.156 2.839 1.00 0.00 O ATOM 0 H SER A 42 8.253 -12.019 3.381 1.00 0.00 H new ATOM 0 HA SER A 42 7.948 -14.030 1.330 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.612 -13.831 4.200 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.625 -15.235 3.844 1.00 0.00 H new ATOM 0 HG SER A 42 9.897 -15.659 3.538 1.00 0.00 H new ATOM 669 N LYS A 43 5.428 -13.727 1.319 1.00 0.00 N ATOM 670 CA LYS A 43 3.953 -13.921 1.219 1.00 0.00 C ATOM 671 C LYS A 43 3.450 -12.946 0.160 1.00 0.00 C ATOM 672 O LYS A 43 2.452 -13.168 -0.497 1.00 0.00 O ATOM 673 CB LYS A 43 3.289 -13.622 2.574 1.00 0.00 C ATOM 674 CG LYS A 43 1.830 -13.200 2.371 1.00 0.00 C ATOM 675 CD LYS A 43 0.937 -13.935 3.372 1.00 0.00 C ATOM 676 CE LYS A 43 -0.148 -14.707 2.618 1.00 0.00 C ATOM 677 NZ LYS A 43 -0.847 -13.789 1.673 1.00 0.00 N ATOM 0 H LYS A 43 5.859 -13.369 0.467 1.00 0.00 H new ATOM 0 HA LYS A 43 3.710 -14.949 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.334 -14.505 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.835 -12.831 3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.731 -12.123 2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.514 -13.426 1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.534 -14.620 3.973 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.480 -13.223 4.059 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.296 -15.539 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.862 -15.133 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.859 -14.028 1.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.734 -12.807 1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.437 -13.891 0.723 1.00 0.00 H new ATOM 691 N TYR A 44 4.164 -11.871 -0.013 1.00 0.00 N ATOM 692 CA TYR A 44 3.797 -10.865 -1.017 1.00 0.00 C ATOM 693 C TYR A 44 4.277 -11.359 -2.361 1.00 0.00 C ATOM 694 O TYR A 44 3.618 -12.158 -2.988 1.00 0.00 O ATOM 695 CB TYR A 44 4.495 -9.566 -0.631 1.00 0.00 C ATOM 696 CG TYR A 44 4.329 -8.461 -1.642 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.064 -8.095 -2.151 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.472 -7.754 -2.024 1.00 0.00 C ATOM 699 CE1 TYR A 44 2.964 -7.015 -3.044 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.372 -6.690 -2.917 1.00 0.00 C ATOM 701 CZ TYR A 44 4.120 -6.316 -3.428 1.00 0.00 C ATOM 702 OH TYR A 44 4.026 -5.253 -4.303 1.00 0.00 O ATOM 0 H TYR A 44 5.006 -11.652 0.519 1.00 0.00 H new ATOM 0 HA TYR A 44 2.721 -10.697 -1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 44 4.107 -9.228 0.330 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.558 -9.763 -0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.180 -8.641 -1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.436 -8.034 -1.626 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.000 -6.723 -3.434 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.259 -6.152 -3.217 1.00 0.00 H new ATOM 0 HH TYR A 44 4.650 -4.549 -4.030 1.00 0.00 H new ATOM 712 N LYS A 45 5.422 -10.903 -2.808 1.00 0.00 N ATOM 713 CA LYS A 45 5.935 -11.345 -4.147 1.00 0.00 C ATOM 714 C LYS A 45 4.725 -11.501 -5.067 1.00 0.00 C ATOM 715 O LYS A 45 4.652 -12.387 -5.895 1.00 0.00 O ATOM 716 CB LYS A 45 6.665 -12.677 -4.009 1.00 0.00 C ATOM 717 CG LYS A 45 7.587 -12.634 -2.788 1.00 0.00 C ATOM 718 CD LYS A 45 7.214 -13.762 -1.823 1.00 0.00 C ATOM 719 CE LYS A 45 8.216 -14.909 -1.967 1.00 0.00 C ATOM 720 NZ LYS A 45 9.123 -14.928 -0.786 1.00 0.00 N ATOM 0 H LYS A 45 6.022 -10.247 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 45 6.636 -10.616 -4.554 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.945 -13.489 -3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.246 -12.880 -4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.626 -12.738 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.500 -11.670 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.213 -13.392 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.205 -14.117 -2.035 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.688 -15.859 -2.049 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.796 -14.787 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.046 -15.320 -1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.251 -13.959 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.707 -15.519 -0.038 1.00 0.00 H new ATOM 734 N ASP A 46 3.743 -10.664 -4.851 1.00 0.00 N ATOM 735 CA ASP A 46 2.477 -10.755 -5.615 1.00 0.00 C ATOM 736 C ASP A 46 2.039 -9.376 -6.100 1.00 0.00 C ATOM 737 O ASP A 46 1.190 -9.267 -6.962 1.00 0.00 O ATOM 738 CB ASP A 46 1.386 -11.287 -4.669 1.00 0.00 C ATOM 739 CG ASP A 46 0.406 -12.164 -5.453 1.00 0.00 C ATOM 740 OD1 ASP A 46 0.445 -12.118 -6.671 1.00 0.00 O ATOM 741 OD2 ASP A 46 -0.367 -12.866 -4.821 1.00 0.00 O ATOM 0 H ASP A 46 3.772 -9.911 -4.164 1.00 0.00 H new ATOM 0 HA ASP A 46 2.626 -11.410 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.840 -11.863 -3.863 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.855 -10.455 -4.207 1.00 0.00 H new ATOM 746 N GLY A 47 2.566 -8.319 -5.528 1.00 0.00 N ATOM 747 CA GLY A 47 2.109 -6.956 -5.943 1.00 0.00 C ATOM 748 C GLY A 47 0.588 -7.017 -6.013 1.00 0.00 C ATOM 749 O GLY A 47 -0.005 -6.874 -7.063 1.00 0.00 O ATOM 0 H GLY A 47 3.282 -8.340 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.435 -6.202 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.532 -6.682 -6.909 1.00 0.00 H new ATOM 753 N ASP A 48 -0.045 -7.307 -4.906 1.00 0.00 N ATOM 754 CA ASP A 48 -1.518 -7.465 -4.930 1.00 0.00 C ATOM 755 C ASP A 48 -2.190 -6.621 -3.840 1.00 0.00 C ATOM 756 O ASP A 48 -1.937 -5.443 -3.709 1.00 0.00 O ATOM 757 CB ASP A 48 -1.831 -8.950 -4.721 1.00 0.00 C ATOM 758 CG ASP A 48 -3.238 -9.256 -5.240 1.00 0.00 C ATOM 759 OD1 ASP A 48 -3.453 -9.107 -6.431 1.00 0.00 O ATOM 760 OD2 ASP A 48 -4.075 -9.634 -4.437 1.00 0.00 O ATOM 0 H ASP A 48 0.396 -7.439 -3.996 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.908 -7.119 -5.887 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.098 -9.564 -5.244 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.760 -9.202 -3.663 1.00 0.00 H new ATOM 765 N GLN A 49 -3.044 -7.224 -3.060 1.00 0.00 N ATOM 766 CA GLN A 49 -3.753 -6.493 -1.989 1.00 0.00 C ATOM 767 C GLN A 49 -4.434 -5.232 -2.531 1.00 0.00 C ATOM 768 O GLN A 49 -5.604 -5.245 -2.857 1.00 0.00 O ATOM 769 CB GLN A 49 -2.776 -6.137 -0.889 1.00 0.00 C ATOM 770 CG GLN A 49 -2.394 -7.396 -0.096 1.00 0.00 C ATOM 771 CD GLN A 49 -2.567 -8.680 -0.920 1.00 0.00 C ATOM 772 OE1 GLN A 49 -3.662 -9.021 -1.318 1.00 0.00 O ATOM 773 NE2 GLN A 49 -1.522 -9.417 -1.174 1.00 0.00 N ATOM 0 H GLN A 49 -3.281 -8.214 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.533 -7.139 -1.586 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.883 -5.683 -1.318 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.220 -5.398 -0.222 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.358 -7.315 0.233 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.009 -7.458 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.602 -9.130 -0.839 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.624 -10.280 -1.707 1.00 0.00 H new ATOM 782 N CYS A 50 -3.730 -4.139 -2.606 1.00 0.00 N ATOM 783 CA CYS A 50 -4.369 -2.880 -3.099 1.00 0.00 C ATOM 784 C CYS A 50 -3.995 -2.603 -4.561 1.00 0.00 C ATOM 785 O CYS A 50 -4.231 -1.524 -5.068 1.00 0.00 O ATOM 786 CB CYS A 50 -3.906 -1.707 -2.235 1.00 0.00 C ATOM 787 SG CYS A 50 -4.827 -0.218 -2.695 1.00 0.00 S ATOM 0 H CYS A 50 -2.746 -4.058 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.451 -2.998 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.064 -1.934 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.837 -1.542 -2.369 1.00 0.00 H new ATOM 792 N GLU A 51 -3.425 -3.551 -5.249 1.00 0.00 N ATOM 793 CA GLU A 51 -3.059 -3.308 -6.668 1.00 0.00 C ATOM 794 C GLU A 51 -4.341 -3.221 -7.507 1.00 0.00 C ATOM 795 O GLU A 51 -5.314 -3.897 -7.236 1.00 0.00 O ATOM 796 CB GLU A 51 -2.195 -4.463 -7.178 1.00 0.00 C ATOM 797 CG GLU A 51 -1.771 -4.186 -8.621 1.00 0.00 C ATOM 798 CD GLU A 51 -0.786 -5.264 -9.078 1.00 0.00 C ATOM 799 OE1 GLU A 51 -1.240 -6.328 -9.464 1.00 0.00 O ATOM 800 OE2 GLU A 51 0.405 -5.006 -9.033 1.00 0.00 O ATOM 0 H GLU A 51 -3.198 -4.479 -4.891 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.500 -2.376 -6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.315 -4.579 -6.545 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.752 -5.398 -7.125 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.645 -4.176 -9.273 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.309 -3.202 -8.693 1.00 0.00 H new ATOM 807 N GLY A 52 -4.351 -2.404 -8.525 1.00 0.00 N ATOM 808 CA GLY A 52 -5.570 -2.290 -9.377 1.00 0.00 C ATOM 809 C GLY A 52 -6.484 -1.183 -8.843 1.00 0.00 C ATOM 810 O GLY A 52 -7.521 -0.898 -9.408 1.00 0.00 O ATOM 0 H GLY A 52 -3.569 -1.811 -8.804 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.285 -2.072 -10.406 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.105 -3.240 -9.389 1.00 0.00 H new ATOM 814 N HIS A 53 -6.112 -0.557 -7.760 1.00 0.00 N ATOM 815 CA HIS A 53 -6.967 0.529 -7.198 1.00 0.00 C ATOM 816 C HIS A 53 -8.324 -0.053 -6.785 1.00 0.00 C ATOM 817 O HIS A 53 -9.339 0.264 -7.371 1.00 0.00 O ATOM 818 CB HIS A 53 -7.174 1.611 -8.259 1.00 0.00 C ATOM 819 CG HIS A 53 -7.732 2.848 -7.610 1.00 0.00 C ATOM 820 ND1 HIS A 53 -7.327 3.271 -6.354 1.00 0.00 N ATOM 821 CD2 HIS A 53 -8.664 3.763 -8.031 1.00 0.00 C ATOM 822 CE1 HIS A 53 -8.008 4.395 -6.065 1.00 0.00 C ATOM 823 NE2 HIS A 53 -8.837 4.739 -7.055 1.00 0.00 N ATOM 0 H HIS A 53 -5.255 -0.749 -7.241 1.00 0.00 H new ATOM 0 HA HIS A 53 -6.480 0.965 -6.326 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.228 1.840 -8.750 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.855 1.253 -9.031 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -9.184 3.730 -8.977 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -7.898 4.951 -5.146 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -9.462 5.544 -7.088 1.00 0.00 H new ATOM 831 N PRO A 54 -8.293 -0.899 -5.786 1.00 0.00 N ATOM 832 CA PRO A 54 -9.508 -1.556 -5.268 1.00 0.00 C ATOM 833 C PRO A 54 -10.505 -0.528 -4.719 1.00 0.00 C ATOM 834 O PRO A 54 -11.662 -0.518 -5.088 1.00 0.00 O ATOM 835 CB PRO A 54 -9.010 -2.459 -4.134 1.00 0.00 C ATOM 836 CG PRO A 54 -7.473 -2.290 -4.031 1.00 0.00 C ATOM 837 CD PRO A 54 -7.044 -1.271 -5.096 1.00 0.00 C ATOM 0 HA PRO A 54 -10.030 -2.107 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -9.488 -2.188 -3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.267 -3.499 -4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -7.192 -1.945 -3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.972 -3.245 -4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -6.568 -0.401 -4.643 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -6.323 -1.703 -5.789 1.00 0.00 H new ATOM 845 N CYS A 55 -10.072 0.329 -3.834 1.00 0.00 N ATOM 846 CA CYS A 55 -11.015 1.338 -3.263 1.00 0.00 C ATOM 847 C CYS A 55 -11.458 2.298 -4.373 1.00 0.00 C ATOM 848 O CYS A 55 -10.822 2.404 -5.403 1.00 0.00 O ATOM 849 CB CYS A 55 -10.346 2.140 -2.134 1.00 0.00 C ATOM 850 SG CYS A 55 -9.122 1.126 -1.253 1.00 0.00 S ATOM 0 H CYS A 55 -9.115 0.376 -3.483 1.00 0.00 H new ATOM 0 HA CYS A 55 -11.877 0.814 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -9.861 3.024 -2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.104 2.491 -1.434 1.00 0.00 H new ATOM 855 N LEU A 56 -12.549 2.992 -4.176 1.00 0.00 N ATOM 856 CA LEU A 56 -13.034 3.934 -5.223 1.00 0.00 C ATOM 857 C LEU A 56 -13.673 5.153 -4.572 1.00 0.00 C ATOM 858 O LEU A 56 -13.670 5.312 -3.369 1.00 0.00 O ATOM 859 CB LEU A 56 -14.107 3.255 -6.068 1.00 0.00 C ATOM 860 CG LEU A 56 -13.512 2.562 -7.294 1.00 0.00 C ATOM 861 CD1 LEU A 56 -14.628 2.353 -8.314 1.00 0.00 C ATOM 862 CD2 LEU A 56 -12.418 3.429 -7.925 1.00 0.00 C ATOM 0 H LEU A 56 -13.124 2.946 -3.335 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.184 4.229 -5.838 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -14.639 2.524 -5.460 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -14.839 3.996 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.074 1.610 -6.994 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -14.225 1.859 -9.198 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -15.410 1.732 -7.876 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -15.048 3.318 -8.597 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -12.007 2.919 -8.796 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -12.843 4.385 -8.231 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -11.625 3.601 -7.197 1.00 0.00 H new ATOM 874 N ASN A 57 -14.252 6.001 -5.375 1.00 0.00 N ATOM 875 CA ASN A 57 -14.925 7.206 -4.831 1.00 0.00 C ATOM 876 C ASN A 57 -14.043 7.878 -3.792 1.00 0.00 C ATOM 877 O ASN A 57 -14.421 8.069 -2.653 1.00 0.00 O ATOM 878 CB ASN A 57 -16.267 6.785 -4.240 1.00 0.00 C ATOM 879 CG ASN A 57 -17.347 6.992 -5.309 1.00 0.00 C ATOM 880 OD1 ASN A 57 -17.732 5.973 -6.029 1.00 0.00 O flip ATOM 881 ND2 ASN A 57 -17.826 8.090 -5.510 1.00 0.00 N flip ATOM 0 H ASN A 57 -14.286 5.908 -6.390 1.00 0.00 H new ATOM 0 HA ASN A 57 -15.099 7.933 -5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -16.235 5.741 -3.929 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.493 7.375 -3.352 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.527 8.887 -4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -18.527 8.215 -6.240 1.00 0.00 H new ATOM 888 N GLN A 58 -12.874 8.280 -4.207 1.00 0.00 N ATOM 889 CA GLN A 58 -11.957 8.993 -3.288 1.00 0.00 C ATOM 890 C GLN A 58 -11.752 8.167 -2.023 1.00 0.00 C ATOM 891 O GLN A 58 -11.523 8.692 -0.952 1.00 0.00 O ATOM 892 CB GLN A 58 -12.580 10.344 -2.941 1.00 0.00 C ATOM 893 CG GLN A 58 -13.392 10.859 -4.139 1.00 0.00 C ATOM 894 CD GLN A 58 -12.441 11.232 -5.279 1.00 0.00 C ATOM 895 OE1 GLN A 58 -11.625 10.431 -5.691 1.00 0.00 O ATOM 896 NE2 GLN A 58 -12.512 12.421 -5.810 1.00 0.00 N ATOM 0 H GLN A 58 -12.516 8.142 -5.152 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.987 9.144 -3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -13.224 10.245 -2.067 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -11.800 11.060 -2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.093 10.094 -4.472 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -13.983 11.727 -3.845 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.197 13.094 -5.465 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -11.883 12.678 -6.571 1.00 0.00 H new ATOM 905 N GLY A 59 -11.828 6.875 -2.144 1.00 0.00 N ATOM 906 CA GLY A 59 -11.633 6.003 -0.952 1.00 0.00 C ATOM 907 C GLY A 59 -10.135 5.819 -0.695 1.00 0.00 C ATOM 908 O GLY A 59 -9.377 5.504 -1.592 1.00 0.00 O ATOM 0 H GLY A 59 -12.017 6.382 -3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -12.111 6.449 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.107 5.035 -1.115 1.00 0.00 H new ATOM 912 N HIS A 60 -9.699 6.009 0.522 1.00 0.00 N ATOM 913 CA HIS A 60 -8.249 5.840 0.825 1.00 0.00 C ATOM 914 C HIS A 60 -7.941 4.350 0.971 1.00 0.00 C ATOM 915 O HIS A 60 -8.544 3.653 1.762 1.00 0.00 O ATOM 916 CB HIS A 60 -7.902 6.572 2.123 1.00 0.00 C ATOM 917 CG HIS A 60 -6.945 7.693 1.822 1.00 0.00 C ATOM 918 ND1 HIS A 60 -7.331 9.023 1.848 1.00 0.00 N ATOM 919 CD2 HIS A 60 -5.613 7.696 1.486 1.00 0.00 C ATOM 920 CE1 HIS A 60 -6.253 9.765 1.537 1.00 0.00 C ATOM 921 NE2 HIS A 60 -5.179 9.006 1.306 1.00 0.00 N ATOM 0 H HIS A 60 -10.282 6.273 1.316 1.00 0.00 H new ATOM 0 HA HIS A 60 -7.653 6.259 0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -8.807 6.966 2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -7.456 5.879 2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -4.997 6.816 1.378 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.256 10.844 1.481 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.242 9.319 1.052 1.00 0.00 H new ATOM 929 N CYS A 61 -7.016 3.855 0.198 1.00 0.00 N ATOM 930 CA CYS A 61 -6.676 2.408 0.268 1.00 0.00 C ATOM 931 C CYS A 61 -5.534 2.176 1.259 1.00 0.00 C ATOM 932 O CYS A 61 -4.665 3.006 1.424 1.00 0.00 O ATOM 933 CB CYS A 61 -6.231 1.939 -1.112 1.00 0.00 C ATOM 934 SG CYS A 61 -6.025 0.141 -1.108 1.00 0.00 S ATOM 0 H CYS A 61 -6.479 4.393 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.554 1.852 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.969 2.229 -1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.293 2.422 -1.386 1.00 0.00 H new ATOM 939 N LYS A 62 -5.514 1.040 1.900 1.00 0.00 N ATOM 940 CA LYS A 62 -4.411 0.744 2.849 1.00 0.00 C ATOM 941 C LYS A 62 -3.970 -0.696 2.614 1.00 0.00 C ATOM 942 O LYS A 62 -4.623 -1.627 3.022 1.00 0.00 O ATOM 943 CB LYS A 62 -4.894 0.910 4.290 1.00 0.00 C ATOM 944 CG LYS A 62 -4.562 2.321 4.778 1.00 0.00 C ATOM 945 CD LYS A 62 -5.818 2.966 5.366 1.00 0.00 C ATOM 946 CE LYS A 62 -5.480 3.611 6.710 1.00 0.00 C ATOM 947 NZ LYS A 62 -6.717 4.182 7.313 1.00 0.00 N ATOM 0 H LYS A 62 -6.215 0.305 1.806 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.581 1.431 2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.969 0.737 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -4.417 0.170 4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.774 2.281 5.531 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.184 2.923 3.952 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -6.210 3.716 4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.598 2.216 5.497 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -5.044 2.871 7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -4.735 4.395 6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -6.487 4.621 8.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.115 4.900 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.414 3.424 7.458 1.00 0.00 H new ATOM 974 N GLY A 64 -1.079 -3.946 2.769 1.00 0.00 N ATOM 975 CA GLY A 64 -0.396 -4.543 3.948 1.00 0.00 C ATOM 976 C GLY A 64 -0.235 -6.060 3.779 1.00 0.00 C ATOM 977 O GLY A 64 -0.267 -6.796 4.744 1.00 0.00 O ATOM 0 HA2 GLY A 64 0.583 -4.082 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.970 -4.333 4.851 1.00 0.00 H new ATOM 981 N ILE A 65 -0.045 -6.531 2.570 1.00 0.00 N ATOM 982 CA ILE A 65 0.124 -7.996 2.337 1.00 0.00 C ATOM 983 C ILE A 65 -1.073 -8.765 2.930 1.00 0.00 C ATOM 984 O ILE A 65 -1.608 -8.407 3.958 1.00 0.00 O ATOM 985 CB ILE A 65 1.454 -8.451 2.962 1.00 0.00 C ATOM 986 CG1 ILE A 65 2.432 -8.834 1.848 1.00 0.00 C ATOM 987 CG2 ILE A 65 1.260 -9.644 3.902 1.00 0.00 C ATOM 988 CD1 ILE A 65 1.742 -9.732 0.794 1.00 0.00 C ATOM 0 H ILE A 65 0.000 -5.956 1.729 1.00 0.00 H new ATOM 0 HA ILE A 65 0.152 -8.207 1.268 1.00 0.00 H new ATOM 0 HB ILE A 65 1.852 -7.623 3.549 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.815 -7.933 1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.288 -9.358 2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.222 -9.936 4.323 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.580 -9.366 4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.839 -10.481 3.345 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.457 -9.991 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.381 -10.643 1.272 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.901 -9.196 0.353 1.00 0.00 H new ATOM 1000 N GLY A 66 -1.511 -9.814 2.282 1.00 0.00 N ATOM 1001 CA GLY A 66 -2.681 -10.573 2.809 1.00 0.00 C ATOM 1002 C GLY A 66 -3.954 -9.894 2.311 1.00 0.00 C ATOM 1003 O GLY A 66 -4.883 -10.534 1.859 1.00 0.00 O ATOM 0 H GLY A 66 -1.111 -10.175 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.646 -11.609 2.471 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.662 -10.592 3.899 1.00 0.00 H new ATOM 1007 N ASP A 67 -3.987 -8.591 2.366 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.166 -7.846 1.875 1.00 0.00 C ATOM 1009 C ASP A 67 -4.888 -6.343 1.974 1.00 0.00 C ATOM 1010 O ASP A 67 -3.754 -5.906 1.967 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.413 -8.209 2.685 1.00 0.00 C ATOM 1012 CG ASP A 67 -6.385 -7.488 4.035 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -5.817 -8.036 4.966 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -6.933 -6.401 4.115 1.00 0.00 O ATOM 0 H ASP A 67 -3.235 -8.009 2.736 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.350 -8.116 0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.310 -7.930 2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.456 -9.287 2.839 1.00 0.00 H new ATOM 1019 N TYR A 68 -5.916 -5.551 2.023 1.00 0.00 N ATOM 1020 CA TYR A 68 -5.732 -4.074 2.069 1.00 0.00 C ATOM 1021 C TYR A 68 -7.024 -3.431 2.600 1.00 0.00 C ATOM 1022 O TYR A 68 -8.089 -3.659 2.064 1.00 0.00 O ATOM 1023 CB TYR A 68 -5.515 -3.592 0.638 1.00 0.00 C ATOM 1024 CG TYR A 68 -6.627 -4.169 -0.206 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -6.639 -5.540 -0.467 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -7.657 -3.356 -0.690 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -7.671 -6.108 -1.214 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -8.698 -3.924 -1.439 1.00 0.00 C ATOM 1029 CZ TYR A 68 -8.704 -5.301 -1.701 1.00 0.00 C ATOM 1030 OH TYR A 68 -9.728 -5.861 -2.438 1.00 0.00 O ATOM 0 H TYR A 68 -6.887 -5.864 2.033 1.00 0.00 H new ATOM 0 HA TYR A 68 -4.890 -3.810 2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -5.525 -2.503 0.594 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.543 -3.917 0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.844 -6.165 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -7.651 -2.295 -0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.672 -7.169 -1.416 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.496 -3.300 -1.814 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.364 -5.162 -2.698 1.00 0.00 H new ATOM 1040 N THR A 69 -6.959 -2.635 3.630 1.00 0.00 N ATOM 1041 CA THR A 69 -8.198 -2.001 4.150 1.00 0.00 C ATOM 1042 C THR A 69 -8.484 -0.713 3.371 1.00 0.00 C ATOM 1043 O THR A 69 -7.633 0.143 3.248 1.00 0.00 O ATOM 1044 CB THR A 69 -7.992 -1.668 5.622 1.00 0.00 C ATOM 1045 OG1 THR A 69 -6.950 -0.710 5.751 1.00 0.00 O ATOM 1046 CG2 THR A 69 -7.616 -2.942 6.367 1.00 0.00 C ATOM 0 H THR A 69 -6.103 -2.398 4.132 1.00 0.00 H new ATOM 0 HA THR A 69 -9.041 -2.682 4.034 1.00 0.00 H new ATOM 0 HB THR A 69 -8.909 -1.254 6.042 1.00 0.00 H new ATOM 0 HG1 THR A 69 -7.338 0.182 5.872 1.00 0.00 H new ATOM 0 HG21 THR A 69 -7.466 -2.715 7.423 1.00 0.00 H new ATOM 0 HG22 THR A 69 -8.417 -3.674 6.263 1.00 0.00 H new ATOM 0 HG23 THR A 69 -6.696 -3.350 5.949 1.00 0.00 H new ATOM 1054 N CYS A 70 -9.674 -0.557 2.855 1.00 0.00 N ATOM 1055 CA CYS A 70 -9.997 0.676 2.108 1.00 0.00 C ATOM 1056 C CYS A 70 -10.618 1.676 3.075 1.00 0.00 C ATOM 1057 O CYS A 70 -10.641 1.479 4.273 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.007 0.367 0.995 1.00 0.00 C ATOM 1059 SG CYS A 70 -10.169 -0.388 -0.420 1.00 0.00 S ATOM 0 H CYS A 70 -10.432 -1.236 2.923 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.089 1.083 1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.778 -0.305 1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.507 1.284 0.683 1.00 0.00 H new ATOM 1064 N THR A 71 -11.124 2.738 2.549 1.00 0.00 N ATOM 1065 CA THR A 71 -11.767 3.780 3.405 1.00 0.00 C ATOM 1066 C THR A 71 -12.665 4.660 2.536 1.00 0.00 C ATOM 1067 O THR A 71 -12.191 5.399 1.698 1.00 0.00 O ATOM 1068 CB THR A 71 -10.686 4.644 4.060 1.00 0.00 C ATOM 1069 OG1 THR A 71 -9.671 3.808 4.596 1.00 0.00 O ATOM 1070 CG2 THR A 71 -11.304 5.477 5.176 1.00 0.00 C ATOM 0 H THR A 71 -11.126 2.943 1.550 1.00 0.00 H new ATOM 0 HA THR A 71 -12.363 3.299 4.180 1.00 0.00 H new ATOM 0 HB THR A 71 -10.251 5.308 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.061 2.950 4.863 1.00 0.00 H new ATOM 0 HG21 THR A 71 -10.533 6.091 5.641 1.00 0.00 H new ATOM 0 HG22 THR A 71 -12.080 6.121 4.762 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.741 4.816 5.924 1.00 0.00 H new ATOM 1078 N CYS A 72 -13.955 4.599 2.725 1.00 0.00 N ATOM 1079 CA CYS A 72 -14.856 5.450 1.898 1.00 0.00 C ATOM 1080 C CYS A 72 -14.856 6.871 2.472 1.00 0.00 C ATOM 1081 O CYS A 72 -15.193 7.081 3.620 1.00 0.00 O ATOM 1082 CB CYS A 72 -16.280 4.886 1.928 1.00 0.00 C ATOM 1083 SG CYS A 72 -16.348 3.319 1.018 1.00 0.00 S ATOM 0 H CYS A 72 -14.420 4.003 3.409 1.00 0.00 H new ATOM 0 HA CYS A 72 -14.503 5.463 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -16.596 4.731 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -16.973 5.602 1.486 1.00 0.00 H new ATOM 1088 N ALA A 73 -14.478 7.851 1.692 1.00 0.00 N ATOM 1089 CA ALA A 73 -14.456 9.244 2.212 1.00 0.00 C ATOM 1090 C ALA A 73 -15.803 9.581 2.836 1.00 0.00 C ATOM 1091 O ALA A 73 -16.743 8.813 2.769 1.00 0.00 O ATOM 1092 CB ALA A 73 -14.195 10.214 1.070 1.00 0.00 C ATOM 0 H ALA A 73 -14.185 7.744 0.721 1.00 0.00 H new ATOM 0 HA ALA A 73 -13.668 9.328 2.960 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -14.180 11.234 1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -13.233 9.985 0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -14.985 10.119 0.325 1.00 0.00 H new ATOM 1098 N GLU A 74 -15.914 10.738 3.422 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.180 11.143 4.018 1.00 0.00 C ATOM 1100 C GLU A 74 -18.068 11.657 2.910 1.00 0.00 C ATOM 1101 O GLU A 74 -17.945 12.763 2.422 1.00 0.00 O ATOM 1102 CB GLU A 74 -16.921 12.218 5.041 1.00 0.00 C ATOM 1103 CG GLU A 74 -18.241 12.837 5.424 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.215 13.257 6.894 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.179 12.379 7.741 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -18.230 14.450 7.148 1.00 0.00 O ATOM 0 H GLU A 74 -15.160 11.420 3.506 1.00 0.00 H new ATOM 0 HA GLU A 74 -17.668 10.307 4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -16.431 11.796 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.251 12.975 4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -18.442 13.703 4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.049 12.125 5.255 1.00 0.00 H new ATOM 1113 N GLY A 75 -18.946 10.824 2.526 1.00 0.00 N ATOM 1114 CA GLY A 75 -19.902 11.147 1.435 1.00 0.00 C ATOM 1115 C GLY A 75 -19.945 10.013 0.422 1.00 0.00 C ATOM 1116 O GLY A 75 -20.556 10.128 -0.622 1.00 0.00 O ATOM 0 H GLY A 75 -19.061 9.893 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -20.896 11.312 1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -19.604 12.073 0.943 1.00 0.00 H new ATOM 1120 N PHE A 76 -19.280 8.931 0.693 1.00 0.00 N ATOM 1121 CA PHE A 76 -19.269 7.828 -0.286 1.00 0.00 C ATOM 1122 C PHE A 76 -19.605 6.499 0.396 1.00 0.00 C ATOM 1123 O PHE A 76 -19.511 6.369 1.600 1.00 0.00 O ATOM 1124 CB PHE A 76 -17.895 7.800 -0.893 1.00 0.00 C ATOM 1125 CG PHE A 76 -17.669 9.143 -1.540 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -17.436 10.285 -0.759 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.669 9.237 -2.926 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.188 11.515 -1.384 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -17.429 10.453 -3.552 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.179 11.598 -2.784 1.00 0.00 C ATOM 0 H PHE A 76 -18.747 8.767 1.547 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.023 7.980 -1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -17.141 7.608 -0.130 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -17.815 7.000 -1.629 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -17.448 10.217 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.857 8.356 -3.522 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.004 12.397 -0.789 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -17.435 10.516 -4.630 1.00 0.00 H new ATOM 0 HZ PHE A 76 -16.980 12.542 -3.269 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.010 5.512 -0.361 1.00 0.00 N ATOM 1141 CA GLU A 77 -20.363 4.199 0.261 1.00 0.00 C ATOM 1142 C GLU A 77 -20.311 3.081 -0.782 1.00 0.00 C ATOM 1143 O GLU A 77 -20.207 3.324 -1.966 1.00 0.00 O ATOM 1144 CB GLU A 77 -21.776 4.272 0.839 1.00 0.00 C ATOM 1145 CG GLU A 77 -21.706 4.170 2.364 1.00 0.00 C ATOM 1146 CD GLU A 77 -22.942 3.436 2.885 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -23.875 3.270 2.117 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -22.935 3.054 4.043 1.00 0.00 O ATOM 0 H GLU A 77 -20.111 5.556 -1.375 1.00 0.00 H new ATOM 0 HA GLU A 77 -19.644 3.985 1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -22.252 5.208 0.547 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -22.388 3.464 0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -20.802 3.639 2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -21.650 5.166 2.803 1.00 0.00 H new ATOM 1155 N GLY A 78 -20.384 1.852 -0.341 1.00 0.00 N ATOM 1156 CA GLY A 78 -20.338 0.705 -1.294 1.00 0.00 C ATOM 1157 C GLY A 78 -19.080 -0.124 -1.028 1.00 0.00 C ATOM 1158 O GLY A 78 -18.238 0.251 -0.236 1.00 0.00 O ATOM 0 H GLY A 78 -20.474 1.593 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -21.227 0.085 -1.178 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -20.336 1.070 -2.321 1.00 0.00 H new ATOM 1162 N LYS A 79 -18.938 -1.245 -1.683 1.00 0.00 N ATOM 1163 CA LYS A 79 -17.742 -2.079 -1.468 1.00 0.00 C ATOM 1164 C LYS A 79 -16.503 -1.206 -1.579 1.00 0.00 C ATOM 1165 O LYS A 79 -15.710 -1.096 -0.665 1.00 0.00 O ATOM 1166 CB LYS A 79 -17.724 -3.167 -2.525 1.00 0.00 C ATOM 1167 CG LYS A 79 -17.205 -4.457 -1.907 1.00 0.00 C ATOM 1168 CD LYS A 79 -18.388 -5.362 -1.556 1.00 0.00 C ATOM 1169 CE LYS A 79 -17.960 -6.386 -0.502 1.00 0.00 C ATOM 1170 NZ LYS A 79 -17.779 -7.720 -1.143 1.00 0.00 N ATOM 0 H LYS A 79 -19.608 -1.613 -2.359 1.00 0.00 H new ATOM 0 HA LYS A 79 -17.759 -2.536 -0.479 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -18.727 -3.319 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -17.090 -2.869 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -16.538 -4.965 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -16.623 -4.237 -1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -19.217 -4.763 -1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -18.745 -5.874 -2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -17.030 -6.069 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -18.712 -6.449 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -17.488 -8.414 -0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -18.676 -8.023 -1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -17.046 -7.655 -1.878 1.00 0.00 H new ATOM 1184 N ASN A 80 -16.358 -0.569 -2.691 1.00 0.00 N ATOM 1185 CA ASN A 80 -15.199 0.335 -2.901 1.00 0.00 C ATOM 1186 C ASN A 80 -15.704 1.776 -2.885 1.00 0.00 C ATOM 1187 O ASN A 80 -15.100 2.665 -3.447 1.00 0.00 O ATOM 1188 CB ASN A 80 -14.549 0.038 -4.255 1.00 0.00 C ATOM 1189 CG ASN A 80 -14.329 -1.469 -4.399 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -14.627 -2.226 -3.498 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -13.813 -1.938 -5.503 1.00 0.00 N ATOM 0 H ASN A 80 -17.001 -0.633 -3.481 1.00 0.00 H new ATOM 0 HA ASN A 80 -14.461 0.184 -2.114 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -15.184 0.402 -5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -13.598 0.564 -4.336 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -13.660 -2.941 -5.609 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -13.563 -1.301 -6.260 1.00 0.00 H new ATOM 1198 N CYS A 81 -16.820 2.015 -2.253 1.00 0.00 N ATOM 1199 CA CYS A 81 -17.363 3.399 -2.217 1.00 0.00 C ATOM 1200 C CYS A 81 -17.904 3.748 -3.610 1.00 0.00 C ATOM 1201 O CYS A 81 -18.139 4.893 -3.931 1.00 0.00 O ATOM 1202 CB CYS A 81 -16.240 4.369 -1.832 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.162 3.600 -0.595 1.00 0.00 S ATOM 0 H CYS A 81 -17.376 1.314 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.166 3.475 -1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -15.661 4.638 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -16.664 5.291 -1.435 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.090 2.750 -4.434 1.00 0.00 N ATOM 1209 CA GLU A 82 -18.593 2.951 -5.815 1.00 0.00 C ATOM 1210 C GLU A 82 -19.686 4.024 -5.887 1.00 0.00 C ATOM 1211 O GLU A 82 -19.898 4.623 -6.922 1.00 0.00 O ATOM 1212 CB GLU A 82 -19.162 1.623 -6.300 1.00 0.00 C ATOM 1213 CG GLU A 82 -19.711 1.806 -7.701 1.00 0.00 C ATOM 1214 CD GLU A 82 -20.628 0.634 -8.054 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -20.325 -0.475 -7.645 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -21.619 0.864 -8.728 1.00 0.00 O ATOM 0 H GLU A 82 -17.907 1.776 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 82 -17.767 3.290 -6.440 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -18.387 0.857 -6.296 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -19.950 1.283 -5.628 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -20.263 2.744 -7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -18.892 1.868 -8.418 1.00 0.00 H new ATOM 1223 N PHE A 83 -20.392 4.267 -4.824 1.00 0.00 N ATOM 1224 CA PHE A 83 -21.463 5.280 -4.873 1.00 0.00 C ATOM 1225 C PHE A 83 -20.993 6.565 -4.227 1.00 0.00 C ATOM 1226 O PHE A 83 -19.820 6.820 -4.042 1.00 0.00 O ATOM 1227 CB PHE A 83 -22.696 4.776 -4.118 1.00 0.00 C ATOM 1228 CG PHE A 83 -22.800 3.282 -4.216 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -22.557 2.641 -5.432 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -23.162 2.541 -3.090 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -22.673 1.252 -5.521 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -23.282 1.155 -3.176 1.00 0.00 C ATOM 1233 CZ PHE A 83 -23.037 0.506 -4.393 1.00 0.00 C ATOM 0 H PHE A 83 -20.270 3.804 -3.923 1.00 0.00 H new ATOM 0 HA PHE A 83 -21.717 5.463 -5.917 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -22.635 5.074 -3.071 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -23.594 5.236 -4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -22.280 3.218 -6.302 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -23.349 3.042 -2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -22.482 0.753 -6.460 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -23.564 0.582 -2.305 1.00 0.00 H new ATOM 0 HZ PHE A 83 -23.129 -0.568 -4.461 1.00 0.00 H new ATOM 1243 N SER A 84 -21.938 7.359 -3.895 1.00 0.00 N ATOM 1244 CA SER A 84 -21.668 8.672 -3.249 1.00 0.00 C ATOM 1245 C SER A 84 -22.907 9.106 -2.461 1.00 0.00 C ATOM 1246 O SER A 84 -23.856 9.623 -3.017 1.00 0.00 O ATOM 1247 CB SER A 84 -21.358 9.712 -4.324 1.00 0.00 C ATOM 1248 OG SER A 84 -20.408 9.177 -5.235 1.00 0.00 O ATOM 0 H SER A 84 -22.927 7.159 -4.044 1.00 0.00 H new ATOM 0 HA SER A 84 -20.816 8.583 -2.575 1.00 0.00 H new ATOM 0 HB2 SER A 84 -22.270 9.988 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 84 -20.968 10.621 -3.865 1.00 0.00 H new ATOM 0 HG SER A 84 -20.208 9.842 -5.927 1.00 0.00 H new ATOM 1254 N THR A 85 -22.914 8.894 -1.173 1.00 0.00 N ATOM 1255 CA THR A 85 -24.100 9.290 -0.359 1.00 0.00 C ATOM 1256 C THR A 85 -24.356 10.779 -0.515 1.00 0.00 C ATOM 1257 O THR A 85 -25.430 11.212 -0.885 1.00 0.00 O ATOM 1258 CB THR A 85 -23.847 8.963 1.115 1.00 0.00 C ATOM 1259 OG1 THR A 85 -22.728 9.704 1.579 1.00 0.00 O ATOM 1260 CG2 THR A 85 -23.570 7.467 1.268 1.00 0.00 C ATOM 0 H THR A 85 -22.151 8.464 -0.649 1.00 0.00 H new ATOM 0 HA THR A 85 -24.973 8.737 -0.706 1.00 0.00 H new ATOM 0 HB THR A 85 -24.727 9.229 1.701 1.00 0.00 H new ATOM 0 HG1 THR A 85 -22.567 9.496 2.523 1.00 0.00 H new ATOM 0 HG21 THR A 85 -23.390 7.236 2.318 1.00 0.00 H new ATOM 0 HG22 THR A 85 -24.431 6.900 0.914 1.00 0.00 H new ATOM 0 HG23 THR A 85 -22.692 7.198 0.682 1.00 0.00 H new ATOM 1268 N ARG A 86 -23.370 11.554 -0.234 1.00 0.00 N ATOM 1269 CA ARG A 86 -23.507 13.033 -0.352 1.00 0.00 C ATOM 1270 C ARG A 86 -22.168 13.635 -0.787 1.00 0.00 C ATOM 1271 O ARG A 86 -21.862 13.559 -1.966 1.00 0.00 O ATOM 1272 CB ARG A 86 -23.913 13.621 1.001 1.00 0.00 C ATOM 1273 CG ARG A 86 -22.898 13.205 2.066 1.00 0.00 C ATOM 1274 CD ARG A 86 -23.577 12.293 3.091 1.00 0.00 C ATOM 1275 NE ARG A 86 -24.191 13.125 4.165 1.00 0.00 N ATOM 1276 CZ ARG A 86 -25.071 12.602 4.977 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -25.410 11.347 4.859 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -25.612 13.337 5.910 1.00 0.00 N ATOM 1279 OXT ARG A 86 -21.472 14.161 0.065 1.00 0.00 O ATOM 0 H ARG A 86 -22.454 11.232 0.079 1.00 0.00 H new ATOM 0 HA ARG A 86 -24.271 13.268 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -23.963 14.708 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -24.908 13.272 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -22.059 12.686 1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -22.492 14.087 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -24.341 11.686 2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -22.849 11.605 3.520 1.00 0.00 H new ATOM 0 HE ARG A 86 -23.924 14.104 4.266 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -24.988 10.771 4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -26.097 10.942 5.495 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -25.348 14.318 6.004 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -26.299 12.931 6.545 1.00 0.00 H new