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 Single : A 23 SER OG : rot -61:sc= 0.39 USER MOD Single : A 36 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 37 THR OG1 : rot 104:sc= -5.34! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 145:sc= 0.481 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -5.11! C(o=-5.1!,f=-5.2!) USER MOD Single : A 53 HIS : no HD1:sc= -0.277 X(o=-0.28,f=-0.19) USER MOD Single : A 57 ASN :FLIP amide:sc= -6.8! C(o=-9.2!,f=-6.8!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0152 F(o=-1.2,f=-0.015) 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 180:sc= -2.54! USER MOD Single : A 71 THR OG1 : rot -45:sc= -0.258! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -0.397 K(o=-0.4,f=-1.5!) USER MOD Single : A 84 SER OG : rot 51:sc= 0.184 USER MOD Single : A 85 THR OG1 : rot -12:sc= -5.2! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.100 1.907 -1.476 1.00 0.00 N ATOM 265 CA CYS A 17 5.568 1.564 -2.839 1.00 0.00 C ATOM 266 C CYS A 17 4.432 0.836 -3.556 1.00 0.00 C ATOM 267 O CYS A 17 4.540 -0.294 -3.992 1.00 0.00 O ATOM 268 CB CYS A 17 6.799 0.650 -2.845 1.00 0.00 C ATOM 269 SG CYS A 17 7.984 1.046 -1.552 1.00 0.00 S ATOM 0 HA CYS A 17 5.851 2.493 -3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.476 -0.384 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.292 0.722 -3.815 1.00 0.00 H new ATOM 274 N LEU A 18 3.359 1.531 -3.695 1.00 0.00 N ATOM 275 CA LEU A 18 2.163 1.013 -4.416 1.00 0.00 C ATOM 276 C LEU A 18 2.104 1.709 -5.772 1.00 0.00 C ATOM 277 O LEU A 18 1.731 1.141 -6.780 1.00 0.00 O ATOM 278 CB LEU A 18 0.897 1.336 -3.620 1.00 0.00 C ATOM 279 CG LEU A 18 0.234 0.038 -3.176 1.00 0.00 C ATOM 280 CD1 LEU A 18 -0.355 -0.670 -4.397 1.00 0.00 C ATOM 281 CD2 LEU A 18 1.284 -0.852 -2.514 1.00 0.00 C ATOM 0 H LEU A 18 3.247 2.476 -3.328 1.00 0.00 H new ATOM 0 HA LEU A 18 2.230 -0.068 -4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.146 1.946 -2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.208 1.919 -4.232 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.565 0.248 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.831 -1.600 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.095 -0.025 -4.870 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.441 -0.891 -5.108 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.820 -1.784 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.079 -1.070 -3.228 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.704 -0.338 -1.649 1.00 0.00 H new ATOM 327 N ALA A 21 6.019 2.028 -6.555 1.00 0.00 N ATOM 328 CA ALA A 21 6.479 0.752 -5.982 1.00 0.00 C ATOM 329 C ALA A 21 7.960 0.858 -5.688 1.00 0.00 C ATOM 330 O ALA A 21 8.708 -0.098 -5.729 1.00 0.00 O ATOM 331 CB ALA A 21 6.134 -0.386 -6.916 1.00 0.00 C ATOM 0 HA ALA A 21 5.972 0.539 -5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.477 -1.327 -6.486 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.054 -0.425 -7.059 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.622 -0.228 -7.878 1.00 0.00 H new ATOM 337 N CYS A 22 8.332 2.057 -5.333 1.00 0.00 N ATOM 338 CA CYS A 22 9.734 2.386 -4.945 1.00 0.00 C ATOM 339 C CYS A 22 10.744 1.352 -5.467 1.00 0.00 C ATOM 340 O CYS A 22 10.628 0.870 -6.576 1.00 0.00 O ATOM 341 CB CYS A 22 9.841 2.537 -3.414 1.00 0.00 C ATOM 342 SG CYS A 22 9.721 0.932 -2.581 1.00 0.00 S ATOM 0 H CYS A 22 7.696 2.853 -5.295 1.00 0.00 H new ATOM 0 HA CYS A 22 9.989 3.336 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.789 3.011 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.049 3.195 -3.056 1.00 0.00 H new ATOM 347 N SER A 23 11.755 1.031 -4.697 1.00 0.00 N ATOM 348 CA SER A 23 12.773 0.057 -5.189 1.00 0.00 C ATOM 349 C SER A 23 12.976 -1.085 -4.187 1.00 0.00 C ATOM 350 O SER A 23 14.074 -1.331 -3.727 1.00 0.00 O ATOM 351 CB SER A 23 14.101 0.781 -5.403 1.00 0.00 C ATOM 352 OG SER A 23 15.042 -0.123 -5.967 1.00 0.00 O ATOM 0 H SER A 23 11.917 1.398 -3.759 1.00 0.00 H new ATOM 0 HA SER A 23 12.417 -0.368 -6.128 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.960 1.636 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.474 1.168 -4.455 1.00 0.00 H new ATOM 0 HG SER A 23 15.191 -0.868 -5.348 1.00 0.00 H new ATOM 358 N LEU A 24 11.936 -1.802 -3.872 1.00 0.00 N ATOM 359 CA LEU A 24 12.072 -2.952 -2.930 1.00 0.00 C ATOM 360 C LEU A 24 12.806 -2.536 -1.647 1.00 0.00 C ATOM 361 O LEU A 24 12.202 -2.138 -0.672 1.00 0.00 O ATOM 362 CB LEU A 24 12.857 -4.064 -3.619 1.00 0.00 C ATOM 363 CG LEU A 24 11.877 -5.027 -4.282 1.00 0.00 C ATOM 364 CD1 LEU A 24 11.945 -4.855 -5.798 1.00 0.00 C ATOM 365 CD2 LEU A 24 12.244 -6.462 -3.909 1.00 0.00 C ATOM 0 H LEU A 24 10.993 -1.643 -4.226 1.00 0.00 H new ATOM 0 HA LEU A 24 11.075 -3.298 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 24 13.532 -3.642 -4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 24 13.474 -4.595 -2.894 1.00 0.00 H new ATOM 0 HG LEU A 24 10.865 -4.813 -3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.245 -5.542 -6.274 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.682 -3.830 -6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.956 -5.070 -6.144 1.00 0.00 H new ATOM 0 HD21 LEU A 24 11.544 -7.151 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 24 13.256 -6.680 -4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 24 12.194 -6.581 -2.827 1.00 0.00 H new ATOM 411 N ALA A 27 11.174 -0.001 0.755 1.00 0.00 N ATOM 412 CA ALA A 27 10.066 -0.302 1.709 1.00 0.00 C ATOM 413 C ALA A 27 10.578 -1.164 2.869 1.00 0.00 C ATOM 414 O ALA A 27 9.991 -1.197 3.929 1.00 0.00 O ATOM 415 CB ALA A 27 8.950 -1.058 0.983 1.00 0.00 C ATOM 0 HA ALA A 27 9.683 0.640 2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.143 -1.276 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.567 -0.446 0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.344 -1.992 0.582 1.00 0.00 H new ATOM 421 N ARG A 28 11.656 -1.871 2.678 1.00 0.00 N ATOM 422 CA ARG A 28 12.183 -2.738 3.775 1.00 0.00 C ATOM 423 C ARG A 28 12.652 -1.876 4.945 1.00 0.00 C ATOM 424 O ARG A 28 12.880 -2.354 6.039 1.00 0.00 O ATOM 425 CB ARG A 28 13.340 -3.588 3.223 1.00 0.00 C ATOM 426 CG ARG A 28 14.703 -2.986 3.596 1.00 0.00 C ATOM 427 CD ARG A 28 15.816 -3.932 3.153 1.00 0.00 C ATOM 428 NE ARG A 28 16.088 -4.929 4.227 1.00 0.00 N ATOM 429 CZ ARG A 28 16.768 -6.012 3.957 1.00 0.00 C ATOM 430 NH1 ARG A 28 17.216 -6.220 2.749 1.00 0.00 N ATOM 431 NH2 ARG A 28 17.000 -6.887 4.897 1.00 0.00 N ATOM 0 H ARG A 28 12.196 -1.888 1.813 1.00 0.00 H new ATOM 0 HA ARG A 28 11.396 -3.398 4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.268 -4.602 3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.256 -3.659 2.139 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.826 -2.014 3.119 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.758 -2.822 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.527 -4.443 2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.721 -3.366 2.932 1.00 0.00 H new ATOM 0 HE ARG A 28 15.743 -4.766 5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.036 -5.537 2.013 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.746 -7.066 2.540 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.651 -6.725 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.531 -7.732 4.687 1.00 0.00 H new ATOM 462 N VAL A 30 10.903 0.758 6.015 1.00 0.00 N ATOM 463 CA VAL A 30 9.723 1.357 6.703 1.00 0.00 C ATOM 464 C VAL A 30 9.191 0.389 7.769 1.00 0.00 C ATOM 465 O VAL A 30 8.852 0.791 8.864 1.00 0.00 O ATOM 466 CB VAL A 30 8.623 1.677 5.676 1.00 0.00 C ATOM 467 CG1 VAL A 30 7.775 0.433 5.391 1.00 0.00 C ATOM 468 CG2 VAL A 30 7.722 2.785 6.229 1.00 0.00 C ATOM 0 HA VAL A 30 10.027 2.283 7.191 1.00 0.00 H new ATOM 0 HB VAL A 30 9.093 2.003 4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.002 0.679 4.663 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.411 -0.358 4.993 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.308 0.092 6.315 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.941 3.015 5.504 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.265 2.451 7.161 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.317 3.679 6.416 1.00 0.00 H new ATOM 478 N PHE A 31 9.110 -0.882 7.464 1.00 0.00 N ATOM 479 CA PHE A 31 8.593 -1.847 8.480 1.00 0.00 C ATOM 480 C PHE A 31 9.671 -2.864 8.871 1.00 0.00 C ATOM 481 O PHE A 31 10.368 -3.408 8.039 1.00 0.00 O ATOM 482 CB PHE A 31 7.366 -2.605 7.942 1.00 0.00 C ATOM 483 CG PHE A 31 7.366 -2.668 6.426 1.00 0.00 C ATOM 484 CD1 PHE A 31 8.488 -3.134 5.726 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.220 -2.279 5.721 1.00 0.00 C ATOM 486 CE1 PHE A 31 8.463 -3.202 4.328 1.00 0.00 C ATOM 487 CE2 PHE A 31 6.196 -2.351 4.323 1.00 0.00 C ATOM 488 CZ PHE A 31 7.318 -2.811 3.628 1.00 0.00 C ATOM 0 H PHE A 31 9.376 -1.289 6.567 1.00 0.00 H new ATOM 0 HA PHE A 31 8.307 -1.269 9.359 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.356 -3.616 8.348 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.455 -2.114 8.286 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.372 -3.441 6.266 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.353 -1.923 6.257 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.329 -3.557 3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.311 -2.051 3.782 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.300 -2.864 2.549 1.00 0.00 H new ATOM 515 N ASP A 33 9.011 -5.616 9.910 1.00 0.00 N ATOM 516 CA ASP A 33 8.363 -6.930 9.699 1.00 0.00 C ATOM 517 C ASP A 33 9.340 -7.952 9.135 1.00 0.00 C ATOM 518 O ASP A 33 9.809 -7.833 8.023 1.00 0.00 O ATOM 519 CB ASP A 33 7.189 -6.768 8.744 1.00 0.00 C ATOM 520 CG ASP A 33 5.910 -6.507 9.542 1.00 0.00 C ATOM 521 OD1 ASP A 33 5.644 -5.353 9.838 1.00 0.00 O ATOM 522 OD2 ASP A 33 5.218 -7.465 9.843 1.00 0.00 O ATOM 0 HA ASP A 33 8.015 -7.295 10.665 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.377 -5.942 8.058 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.074 -7.666 8.137 1.00 0.00 H new ATOM 527 N ALA A 34 9.614 -8.985 9.886 1.00 0.00 N ATOM 528 CA ALA A 34 10.513 -10.051 9.380 1.00 0.00 C ATOM 529 C ALA A 34 9.686 -10.893 8.419 1.00 0.00 C ATOM 530 O ALA A 34 10.185 -11.478 7.478 1.00 0.00 O ATOM 531 CB ALA A 34 11.015 -10.912 10.535 1.00 0.00 C ATOM 0 H ALA A 34 9.252 -9.133 10.828 1.00 0.00 H new ATOM 0 HA ALA A 34 11.386 -9.627 8.883 1.00 0.00 H new ATOM 0 HB1 ALA A 34 11.674 -11.690 10.149 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.564 -10.289 11.241 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.167 -11.373 11.041 1.00 0.00 H new ATOM 554 N GLN A 36 6.630 -9.642 6.711 1.00 0.00 N ATOM 555 CA GLN A 36 6.390 -8.770 5.534 1.00 0.00 C ATOM 556 C GLN A 36 7.690 -8.639 4.760 1.00 0.00 C ATOM 557 O GLN A 36 7.689 -8.604 3.556 1.00 0.00 O ATOM 558 CB GLN A 36 5.884 -7.393 5.930 1.00 0.00 C ATOM 559 CG GLN A 36 4.566 -7.517 6.692 1.00 0.00 C ATOM 560 CD GLN A 36 3.737 -6.246 6.487 1.00 0.00 C ATOM 561 OE1 GLN A 36 3.916 -5.227 7.282 1.00 0.00 O flip ATOM 562 NE2 GLN A 36 2.918 -6.182 5.593 1.00 0.00 N flip ATOM 0 HA GLN A 36 5.616 -9.228 4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.625 -6.889 6.550 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.742 -6.779 5.040 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.011 -8.387 6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.760 -7.670 7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.778 -6.979 4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.370 -5.332 5.463 1.00 0.00 H new ATOM 571 N THR A 37 8.819 -8.597 5.419 1.00 0.00 N ATOM 572 CA THR A 37 10.086 -8.502 4.625 1.00 0.00 C ATOM 573 C THR A 37 9.960 -9.475 3.446 1.00 0.00 C ATOM 574 O THR A 37 9.972 -9.085 2.306 1.00 0.00 O ATOM 575 CB THR A 37 11.301 -8.871 5.480 1.00 0.00 C ATOM 576 OG1 THR A 37 10.870 -9.423 6.709 1.00 0.00 O ATOM 577 CG2 THR A 37 12.134 -7.619 5.750 1.00 0.00 C ATOM 0 H THR A 37 8.922 -8.623 6.433 1.00 0.00 H new ATOM 0 HA THR A 37 10.232 -7.480 4.277 1.00 0.00 H new ATOM 0 HB THR A 37 11.906 -9.604 4.947 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.987 -10.396 6.690 1.00 0.00 H new ATOM 0 HG21 THR A 37 12.999 -7.882 6.359 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.471 -7.195 4.804 1.00 0.00 H new ATOM 0 HG23 THR A 37 11.527 -6.885 6.280 1.00 0.00 H new ATOM 585 N ASP A 38 9.775 -10.731 3.728 1.00 0.00 N ATOM 586 CA ASP A 38 9.580 -11.734 2.639 1.00 0.00 C ATOM 587 C ASP A 38 8.113 -11.709 2.178 1.00 0.00 C ATOM 588 O ASP A 38 7.821 -11.299 1.075 1.00 0.00 O ATOM 589 CB ASP A 38 9.961 -13.105 3.181 1.00 0.00 C ATOM 590 CG ASP A 38 9.273 -14.211 2.375 1.00 0.00 C ATOM 591 OD1 ASP A 38 9.600 -14.360 1.209 1.00 0.00 O ATOM 592 OD2 ASP A 38 8.428 -14.888 2.938 1.00 0.00 O ATOM 0 H ASP A 38 9.750 -11.113 4.673 1.00 0.00 H new ATOM 0 HA ASP A 38 10.208 -11.501 1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.043 -13.233 3.135 1.00 0.00 H new ATOM 0 HB3 ASP A 38 9.675 -13.180 4.230 1.00 0.00 H new ATOM 614 N PHE A 40 5.684 -9.760 2.257 1.00 0.00 N ATOM 615 CA PHE A 40 5.452 -8.545 1.433 1.00 0.00 C ATOM 616 C PHE A 40 6.002 -8.825 0.038 1.00 0.00 C ATOM 617 O PHE A 40 5.290 -8.779 -0.943 1.00 0.00 O ATOM 618 CB PHE A 40 6.181 -7.361 2.065 1.00 0.00 C ATOM 619 CG PHE A 40 5.549 -6.087 1.613 1.00 0.00 C ATOM 620 CD1 PHE A 40 5.926 -5.513 0.398 1.00 0.00 C ATOM 621 CD2 PHE A 40 4.571 -5.490 2.407 1.00 0.00 C ATOM 622 CE1 PHE A 40 5.327 -4.329 -0.030 1.00 0.00 C ATOM 623 CE2 PHE A 40 3.965 -4.306 1.982 1.00 0.00 C ATOM 624 CZ PHE A 40 4.343 -3.722 0.762 1.00 0.00 C ATOM 0 HA PHE A 40 4.391 -8.304 1.376 1.00 0.00 H new ATOM 0 HB2 PHE A 40 6.140 -7.434 3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 40 7.234 -7.377 1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.682 -5.986 -0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.284 -5.941 3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.620 -3.881 -0.968 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.205 -3.839 2.592 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.875 -2.805 0.434 1.00 0.00 H new ATOM 634 N TRP A 41 7.257 -9.177 -0.044 1.00 0.00 N ATOM 635 CA TRP A 41 7.850 -9.531 -1.353 1.00 0.00 C ATOM 636 C TRP A 41 7.380 -10.947 -1.708 1.00 0.00 C ATOM 637 O TRP A 41 6.688 -11.581 -0.937 1.00 0.00 O ATOM 638 CB TRP A 41 9.370 -9.527 -1.246 1.00 0.00 C ATOM 639 CG TRP A 41 9.887 -8.218 -0.737 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.844 -8.099 0.209 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.532 -6.857 -1.128 1.00 0.00 C ATOM 642 NE1 TRP A 41 11.081 -6.759 0.446 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.301 -5.953 -0.356 1.00 0.00 C ATOM 644 CE3 TRP A 41 8.623 -6.321 -2.057 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.175 -4.571 -0.502 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.495 -4.930 -2.208 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.268 -4.058 -1.431 1.00 0.00 C ATOM 0 H TRP A 41 7.896 -9.233 0.749 1.00 0.00 H new ATOM 0 HA TRP A 41 7.544 -8.813 -2.114 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.690 -10.328 -0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.804 -9.734 -2.224 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.344 -8.920 0.701 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.751 -6.409 1.131 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.019 -6.983 -2.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.775 -3.903 0.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.796 -4.531 -2.928 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.162 -2.990 -1.550 1.00 0.00 H new ATOM 658 N SER A 42 7.736 -11.460 -2.854 1.00 0.00 N ATOM 659 CA SER A 42 7.285 -12.831 -3.206 1.00 0.00 C ATOM 660 C SER A 42 5.763 -12.837 -3.287 1.00 0.00 C ATOM 661 O SER A 42 5.080 -12.666 -2.297 1.00 0.00 O ATOM 662 CB SER A 42 7.745 -13.815 -2.130 1.00 0.00 C ATOM 663 OG SER A 42 8.358 -14.937 -2.752 1.00 0.00 O ATOM 0 H SER A 42 8.313 -10.993 -3.553 1.00 0.00 H new ATOM 0 HA SER A 42 7.711 -13.128 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.449 -13.330 -1.454 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.895 -14.137 -1.528 1.00 0.00 H new ATOM 0 HG SER A 42 8.656 -15.569 -2.065 1.00 0.00 H new ATOM 669 N LYS A 43 5.234 -12.992 -4.474 1.00 0.00 N ATOM 670 CA LYS A 43 3.751 -12.984 -4.683 1.00 0.00 C ATOM 671 C LYS A 43 3.296 -11.542 -4.818 1.00 0.00 C ATOM 672 O LYS A 43 2.286 -11.242 -5.423 1.00 0.00 O ATOM 673 CB LYS A 43 3.039 -13.620 -3.493 1.00 0.00 C ATOM 674 CG LYS A 43 3.867 -14.782 -2.969 1.00 0.00 C ATOM 675 CD LYS A 43 3.016 -16.052 -2.928 1.00 0.00 C ATOM 676 CE LYS A 43 3.893 -17.266 -3.237 1.00 0.00 C ATOM 677 NZ LYS A 43 4.027 -18.104 -2.013 1.00 0.00 N ATOM 0 H LYS A 43 5.778 -13.127 -5.326 1.00 0.00 H new ATOM 0 HA LYS A 43 3.509 -13.554 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.892 -12.880 -2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.050 -13.969 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.737 -14.937 -3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.241 -14.552 -1.971 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.557 -16.163 -1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.205 -15.982 -3.653 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.453 -17.850 -4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.876 -16.941 -3.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.623 -18.930 -2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.465 -17.543 -1.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.086 -18.425 -1.707 1.00 0.00 H new ATOM 691 N TYR A 44 4.049 -10.654 -4.249 1.00 0.00 N ATOM 692 CA TYR A 44 3.705 -9.216 -4.313 1.00 0.00 C ATOM 693 C TYR A 44 3.195 -8.876 -5.706 1.00 0.00 C ATOM 694 O TYR A 44 2.061 -8.491 -5.852 1.00 0.00 O ATOM 695 CB TYR A 44 4.951 -8.382 -4.007 1.00 0.00 C ATOM 696 CG TYR A 44 4.645 -6.910 -4.169 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.319 -6.469 -4.297 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.694 -5.985 -4.194 1.00 0.00 C ATOM 699 CE1 TYR A 44 3.045 -5.108 -4.453 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.419 -4.621 -4.348 1.00 0.00 C ATOM 701 CZ TYR A 44 4.095 -4.182 -4.478 1.00 0.00 C ATOM 702 OH TYR A 44 3.825 -2.837 -4.631 1.00 0.00 O ATOM 0 H TYR A 44 4.903 -10.868 -3.733 1.00 0.00 H new ATOM 0 HA TYR A 44 2.929 -8.994 -3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.290 -8.581 -2.990 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.763 -8.668 -4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.509 -7.183 -4.275 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.715 -6.323 -4.095 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.024 -4.770 -4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.228 -3.906 -4.367 1.00 0.00 H new ATOM 0 HH TYR A 44 4.467 -2.313 -4.108 1.00 0.00 H new ATOM 712 N LYS A 45 4.042 -9.015 -6.706 1.00 0.00 N ATOM 713 CA LYS A 45 3.665 -8.700 -8.134 1.00 0.00 C ATOM 714 C LYS A 45 2.143 -8.721 -8.323 1.00 0.00 C ATOM 715 O LYS A 45 1.589 -9.653 -8.871 1.00 0.00 O ATOM 716 CB LYS A 45 4.297 -9.744 -9.057 1.00 0.00 C ATOM 717 CG LYS A 45 3.707 -11.123 -8.754 1.00 0.00 C ATOM 718 CD LYS A 45 4.765 -12.197 -9.013 1.00 0.00 C ATOM 719 CE LYS A 45 4.871 -12.455 -10.517 1.00 0.00 C ATOM 720 NZ LYS A 45 6.211 -13.028 -10.829 1.00 0.00 N ATOM 0 H LYS A 45 5.002 -9.341 -6.591 1.00 0.00 H new ATOM 0 HA LYS A 45 4.029 -7.701 -8.376 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.115 -9.481 -10.099 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.378 -9.761 -8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.374 -11.168 -7.717 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.832 -11.301 -9.378 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.729 -11.875 -8.619 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.499 -13.117 -8.493 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.087 -13.142 -10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.724 -11.526 -11.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.284 -13.204 -11.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.951 -12.357 -10.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.334 -13.923 -10.314 1.00 0.00 H new ATOM 734 N ASP A 46 1.461 -7.714 -7.843 1.00 0.00 N ATOM 735 CA ASP A 46 -0.020 -7.689 -7.960 1.00 0.00 C ATOM 736 C ASP A 46 -0.530 -6.262 -7.751 1.00 0.00 C ATOM 737 O ASP A 46 -1.684 -6.055 -7.435 1.00 0.00 O ATOM 738 CB ASP A 46 -0.603 -8.583 -6.863 1.00 0.00 C ATOM 739 CG ASP A 46 -1.951 -9.144 -7.317 1.00 0.00 C ATOM 740 OD1 ASP A 46 -2.901 -8.381 -7.369 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.011 -10.329 -7.604 1.00 0.00 O ATOM 0 H ASP A 46 1.871 -6.907 -7.374 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.319 -8.041 -8.947 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.085 -9.399 -6.641 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.727 -8.012 -5.943 1.00 0.00 H new ATOM 746 N GLY A 47 0.316 -5.277 -7.879 1.00 0.00 N ATOM 747 CA GLY A 47 -0.150 -3.882 -7.628 1.00 0.00 C ATOM 748 C GLY A 47 -0.475 -3.755 -6.135 1.00 0.00 C ATOM 749 O GLY A 47 -1.072 -2.794 -5.692 1.00 0.00 O ATOM 0 H GLY A 47 1.297 -5.374 -8.143 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.620 -3.165 -7.913 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.031 -3.660 -8.230 1.00 0.00 H new ATOM 753 N ASP A 48 -0.083 -4.738 -5.360 1.00 0.00 N ATOM 754 CA ASP A 48 -0.361 -4.710 -3.886 1.00 0.00 C ATOM 755 C ASP A 48 -1.852 -4.940 -3.636 1.00 0.00 C ATOM 756 O ASP A 48 -2.321 -4.885 -2.517 1.00 0.00 O ATOM 757 CB ASP A 48 0.066 -3.370 -3.304 1.00 0.00 C ATOM 758 CG ASP A 48 1.075 -3.622 -2.179 1.00 0.00 C ATOM 759 OD1 ASP A 48 0.655 -4.050 -1.117 1.00 0.00 O ATOM 760 OD2 ASP A 48 2.252 -3.390 -2.401 1.00 0.00 O ATOM 0 H ASP A 48 0.420 -5.563 -5.686 1.00 0.00 H new ATOM 0 HA ASP A 48 0.207 -5.503 -3.399 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.512 -2.746 -4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.801 -2.831 -2.921 1.00 0.00 H new ATOM 765 N GLN A 49 -2.595 -5.233 -4.670 1.00 0.00 N ATOM 766 CA GLN A 49 -4.054 -5.511 -4.508 1.00 0.00 C ATOM 767 C GLN A 49 -4.853 -4.211 -4.341 1.00 0.00 C ATOM 768 O GLN A 49 -6.055 -4.193 -4.521 1.00 0.00 O ATOM 769 CB GLN A 49 -4.280 -6.413 -3.300 1.00 0.00 C ATOM 770 CG GLN A 49 -3.220 -7.510 -3.275 1.00 0.00 C ATOM 771 CD GLN A 49 -3.666 -8.755 -4.061 1.00 0.00 C ATOM 772 OE1 GLN A 49 -2.863 -9.356 -4.747 1.00 0.00 O ATOM 773 NE2 GLN A 49 -4.900 -9.182 -4.004 1.00 0.00 N ATOM 0 H GLN A 49 -2.251 -5.292 -5.629 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.404 -6.013 -5.410 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.233 -5.827 -2.382 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.275 -6.856 -3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.291 -7.127 -3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.010 -7.788 -2.242 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.585 -8.688 -3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.178 -10.010 -4.531 1.00 0.00 H new ATOM 782 N CYS A 50 -4.213 -3.126 -3.995 1.00 0.00 N ATOM 783 CA CYS A 50 -4.963 -1.849 -3.818 1.00 0.00 C ATOM 784 C CYS A 50 -4.641 -0.885 -4.963 1.00 0.00 C ATOM 785 O CYS A 50 -5.354 0.069 -5.199 1.00 0.00 O ATOM 786 CB CYS A 50 -4.564 -1.205 -2.491 1.00 0.00 C ATOM 787 SG CYS A 50 -6.054 -0.829 -1.539 1.00 0.00 S ATOM 0 H CYS A 50 -3.208 -3.069 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.032 -2.063 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.918 -1.878 -1.927 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.995 -0.293 -2.672 1.00 0.00 H new ATOM 792 N GLU A 51 -3.567 -1.114 -5.664 1.00 0.00 N ATOM 793 CA GLU A 51 -3.186 -0.203 -6.784 1.00 0.00 C ATOM 794 C GLU A 51 -4.367 0.030 -7.738 1.00 0.00 C ATOM 795 O GLU A 51 -4.378 0.979 -8.497 1.00 0.00 O ATOM 796 CB GLU A 51 -2.036 -0.839 -7.561 1.00 0.00 C ATOM 797 CG GLU A 51 -1.726 0.005 -8.798 1.00 0.00 C ATOM 798 CD GLU A 51 -0.221 0.263 -8.875 1.00 0.00 C ATOM 799 OE1 GLU A 51 0.519 -0.464 -8.234 1.00 0.00 O ATOM 800 OE2 GLU A 51 0.167 1.185 -9.574 1.00 0.00 O ATOM 0 H GLU A 51 -2.932 -1.897 -5.510 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.888 0.759 -6.366 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.152 -0.913 -6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.301 -1.854 -7.857 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.064 -0.510 -9.697 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.266 0.951 -8.751 1.00 0.00 H new ATOM 807 N GLY A 52 -5.347 -0.829 -7.729 1.00 0.00 N ATOM 808 CA GLY A 52 -6.502 -0.651 -8.661 1.00 0.00 C ATOM 809 C GLY A 52 -7.555 0.287 -8.054 1.00 0.00 C ATOM 810 O GLY A 52 -8.700 0.283 -8.460 1.00 0.00 O ATOM 0 H GLY A 52 -5.401 -1.645 -7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.150 -0.245 -9.609 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.953 -1.620 -8.877 1.00 0.00 H new ATOM 814 N HIS A 53 -7.189 1.086 -7.090 1.00 0.00 N ATOM 815 CA HIS A 53 -8.185 2.009 -6.472 1.00 0.00 C ATOM 816 C HIS A 53 -9.484 1.239 -6.205 1.00 0.00 C ATOM 817 O HIS A 53 -10.528 1.584 -6.722 1.00 0.00 O ATOM 818 CB HIS A 53 -8.468 3.177 -7.419 1.00 0.00 C ATOM 819 CG HIS A 53 -9.334 4.186 -6.717 1.00 0.00 C ATOM 820 ND1 HIS A 53 -10.143 5.076 -7.407 1.00 0.00 N ATOM 821 CD2 HIS A 53 -9.533 4.455 -5.385 1.00 0.00 C ATOM 822 CE1 HIS A 53 -10.785 5.830 -6.496 1.00 0.00 C ATOM 823 NE2 HIS A 53 -10.449 5.493 -5.248 1.00 0.00 N ATOM 0 H HIS A 53 -6.247 1.141 -6.704 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.787 2.399 -5.535 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.533 3.640 -7.734 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -8.965 2.818 -8.320 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -9.051 3.939 -4.568 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -11.487 6.613 -6.744 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.791 5.908 -4.381 1.00 0.00 H new ATOM 831 N PRO A 54 -9.370 0.208 -5.407 1.00 0.00 N ATOM 832 CA PRO A 54 -10.515 -0.652 -5.048 1.00 0.00 C ATOM 833 C PRO A 54 -11.650 0.150 -4.394 1.00 0.00 C ATOM 834 O PRO A 54 -12.788 0.073 -4.811 1.00 0.00 O ATOM 835 CB PRO A 54 -9.937 -1.671 -4.057 1.00 0.00 C ATOM 836 CG PRO A 54 -8.413 -1.411 -3.944 1.00 0.00 C ATOM 837 CD PRO A 54 -8.085 -0.185 -4.799 1.00 0.00 C ATOM 0 HA PRO A 54 -10.954 -1.120 -5.929 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.415 -1.570 -3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.126 -2.688 -4.401 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.130 -1.239 -2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.850 -2.279 -4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.672 0.621 -4.192 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -7.343 -0.422 -5.562 1.00 0.00 H new ATOM 845 N CYS A 55 -11.363 0.903 -3.364 1.00 0.00 N ATOM 846 CA CYS A 55 -12.452 1.678 -2.691 1.00 0.00 C ATOM 847 C CYS A 55 -13.093 2.652 -3.683 1.00 0.00 C ATOM 848 O CYS A 55 -12.655 2.796 -4.807 1.00 0.00 O ATOM 849 CB CYS A 55 -11.898 2.488 -1.516 1.00 0.00 C ATOM 850 SG CYS A 55 -10.632 1.550 -0.627 1.00 0.00 S ATOM 0 H CYS A 55 -10.432 1.016 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.191 0.964 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -11.474 3.423 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -12.708 2.750 -0.835 1.00 0.00 H new ATOM 855 N LEU A 56 -14.124 3.332 -3.258 1.00 0.00 N ATOM 856 CA LEU A 56 -14.800 4.314 -4.145 1.00 0.00 C ATOM 857 C LEU A 56 -15.369 5.439 -3.299 1.00 0.00 C ATOM 858 O LEU A 56 -15.176 5.496 -2.103 1.00 0.00 O ATOM 859 CB LEU A 56 -15.956 3.660 -4.886 1.00 0.00 C ATOM 860 CG LEU A 56 -15.556 3.228 -6.296 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.833 3.016 -7.105 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.715 4.315 -6.971 1.00 0.00 C ATOM 0 H LEU A 56 -14.528 3.246 -2.325 1.00 0.00 H new ATOM 0 HA LEU A 56 -14.070 4.690 -4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.303 2.792 -4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.792 4.357 -4.943 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.967 2.312 -6.244 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.575 2.706 -8.118 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.439 2.243 -6.633 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -17.398 3.947 -7.143 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -14.439 3.991 -7.974 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.294 5.236 -7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.813 4.493 -6.386 1.00 0.00 H new ATOM 874 N ASN A 57 -16.080 6.327 -3.927 1.00 0.00 N ATOM 875 CA ASN A 57 -16.677 7.474 -3.193 1.00 0.00 C ATOM 876 C ASN A 57 -15.695 7.980 -2.149 1.00 0.00 C ATOM 877 O ASN A 57 -15.946 7.945 -0.964 1.00 0.00 O ATOM 878 CB ASN A 57 -18.009 7.063 -2.542 1.00 0.00 C ATOM 879 CG ASN A 57 -19.028 6.750 -3.640 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.178 5.521 -4.047 1.00 0.00 O flip ATOM 881 ND2 ASN A 57 -19.697 7.637 -4.134 1.00 0.00 N flip ATOM 0 H ASN A 57 -16.276 6.308 -4.928 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.885 8.280 -3.897 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.863 6.191 -1.905 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -18.379 7.865 -1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -19.581 8.600 -3.817 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -20.374 7.418 -4.865 1.00 0.00 H new ATOM 888 N GLN A 58 -14.576 8.478 -2.595 1.00 0.00 N ATOM 889 CA GLN A 58 -13.581 9.031 -1.649 1.00 0.00 C ATOM 890 C GLN A 58 -13.293 8.003 -0.562 1.00 0.00 C ATOM 891 O GLN A 58 -13.081 8.333 0.588 1.00 0.00 O ATOM 892 CB GLN A 58 -14.156 10.301 -1.019 1.00 0.00 C ATOM 893 CG GLN A 58 -15.112 11.001 -2.002 1.00 0.00 C ATOM 894 CD GLN A 58 -14.299 11.835 -2.995 1.00 0.00 C ATOM 895 OE1 GLN A 58 -13.414 11.247 -3.752 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -14.471 13.035 -3.080 1.00 0.00 N flip ATOM 0 H GLN A 58 -14.311 8.524 -3.579 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.655 9.266 -2.173 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.687 10.051 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -13.346 10.977 -0.745 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.709 10.261 -2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.808 11.640 -1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.163 13.494 -2.488 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.923 13.583 -3.743 1.00 0.00 H new ATOM 905 N GLY A 59 -13.290 6.758 -0.924 1.00 0.00 N ATOM 906 CA GLY A 59 -13.022 5.691 0.081 1.00 0.00 C ATOM 907 C GLY A 59 -11.515 5.459 0.200 1.00 0.00 C ATOM 908 O GLY A 59 -10.823 5.295 -0.785 1.00 0.00 O ATOM 0 H GLY A 59 -13.461 6.427 -1.874 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.433 5.979 1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.519 4.767 -0.214 1.00 0.00 H new ATOM 912 N HIS A 60 -11.003 5.433 1.401 1.00 0.00 N ATOM 913 CA HIS A 60 -9.544 5.200 1.583 1.00 0.00 C ATOM 914 C HIS A 60 -9.270 3.703 1.448 1.00 0.00 C ATOM 915 O HIS A 60 -10.056 2.880 1.875 1.00 0.00 O ATOM 916 CB HIS A 60 -9.113 5.677 2.973 1.00 0.00 C ATOM 917 CG HIS A 60 -9.125 7.180 3.020 1.00 0.00 C ATOM 918 ND1 HIS A 60 -8.030 7.941 2.640 1.00 0.00 N ATOM 919 CD2 HIS A 60 -10.090 8.079 3.405 1.00 0.00 C ATOM 920 CE1 HIS A 60 -8.359 9.236 2.804 1.00 0.00 C ATOM 921 NE2 HIS A 60 -9.604 9.376 3.268 1.00 0.00 N ATOM 0 H HIS A 60 -11.533 5.563 2.263 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.983 5.753 0.830 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -9.785 5.275 3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -8.115 5.304 3.202 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -11.076 7.819 3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -7.697 10.061 2.587 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -10.093 10.246 3.477 1.00 0.00 H new ATOM 929 N CYS A 61 -8.174 3.337 0.845 1.00 0.00 N ATOM 930 CA CYS A 61 -7.879 1.889 0.673 1.00 0.00 C ATOM 931 C CYS A 61 -6.610 1.512 1.451 1.00 0.00 C ATOM 932 O CYS A 61 -5.563 2.099 1.262 1.00 0.00 O ATOM 933 CB CYS A 61 -7.709 1.593 -0.841 1.00 0.00 C ATOM 934 SG CYS A 61 -5.997 1.174 -1.285 1.00 0.00 S ATOM 0 H CYS A 61 -7.474 3.974 0.466 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.701 1.291 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.365 0.769 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -8.026 2.463 -1.415 1.00 0.00 H new ATOM 939 N LYS A 62 -6.676 0.510 2.285 1.00 0.00 N ATOM 940 CA LYS A 62 -5.452 0.085 3.013 1.00 0.00 C ATOM 941 C LYS A 62 -4.628 -0.749 2.032 1.00 0.00 C ATOM 942 O LYS A 62 -4.742 -0.567 0.838 1.00 0.00 O ATOM 943 CB LYS A 62 -5.829 -0.756 4.232 1.00 0.00 C ATOM 944 CG LYS A 62 -4.891 -0.418 5.392 1.00 0.00 C ATOM 945 CD LYS A 62 -5.496 0.708 6.232 1.00 0.00 C ATOM 946 CE LYS A 62 -4.482 1.846 6.365 1.00 0.00 C ATOM 947 NZ LYS A 62 -4.024 1.942 7.779 1.00 0.00 N ATOM 0 H LYS A 62 -7.518 -0.027 2.491 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.887 0.947 3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -6.863 -0.560 4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.760 -1.817 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.730 -1.300 6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -3.917 -0.115 5.008 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -6.410 1.074 5.765 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.770 0.334 7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -3.631 1.668 5.708 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -4.934 2.788 6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -3.335 2.716 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -4.840 2.131 8.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -3.577 1.046 8.061 1.00 0.00 H new ATOM 974 N GLY A 64 -1.970 -4.576 1.180 1.00 0.00 N ATOM 975 CA GLY A 64 -1.381 -5.883 1.600 1.00 0.00 C ATOM 976 C GLY A 64 -0.947 -6.646 0.340 1.00 0.00 C ATOM 977 O GLY A 64 -1.175 -6.198 -0.766 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.527 -5.720 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.111 -6.465 2.163 1.00 0.00 H new ATOM 981 N ILE A 65 -0.323 -7.788 0.484 1.00 0.00 N ATOM 982 CA ILE A 65 0.111 -8.547 -0.729 1.00 0.00 C ATOM 983 C ILE A 65 -1.021 -9.445 -1.227 1.00 0.00 C ATOM 984 O ILE A 65 -1.556 -9.248 -2.300 1.00 0.00 O ATOM 985 CB ILE A 65 1.314 -9.420 -0.410 1.00 0.00 C ATOM 986 CG1 ILE A 65 2.512 -8.547 -0.017 1.00 0.00 C ATOM 987 CG2 ILE A 65 1.664 -10.253 -1.649 1.00 0.00 C ATOM 988 CD1 ILE A 65 2.790 -7.532 -1.126 1.00 0.00 C ATOM 0 H ILE A 65 -0.097 -8.224 1.378 1.00 0.00 H new ATOM 0 HA ILE A 65 0.376 -7.822 -1.499 1.00 0.00 H new ATOM 0 HB ILE A 65 1.075 -10.078 0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.307 -8.030 0.920 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.391 -9.170 0.149 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.526 -10.884 -1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.814 -10.880 -1.918 1.00 0.00 H new ATOM 0 HG23 ILE A 65 1.901 -9.588 -2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 65 3.642 -6.912 -0.846 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.014 -8.059 -2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.913 -6.901 -1.270 1.00 0.00 H new ATOM 1000 N GLY A 66 -1.385 -10.439 -0.463 1.00 0.00 N ATOM 1001 CA GLY A 66 -2.477 -11.355 -0.901 1.00 0.00 C ATOM 1002 C GLY A 66 -3.769 -10.565 -1.075 1.00 0.00 C ATOM 1003 O GLY A 66 -4.728 -11.043 -1.648 1.00 0.00 O ATOM 0 H GLY A 66 -0.974 -10.656 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.205 -11.838 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.619 -12.146 -0.165 1.00 0.00 H new ATOM 1007 N ASP A 67 -3.803 -9.354 -0.598 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.036 -8.538 -0.755 1.00 0.00 C ATOM 1009 C ASP A 67 -4.830 -7.145 -0.164 1.00 0.00 C ATOM 1010 O ASP A 67 -3.724 -6.655 -0.048 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.223 -9.227 -0.077 1.00 0.00 C ATOM 1012 CG ASP A 67 -6.198 -8.959 1.431 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -5.441 -9.624 2.118 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -6.937 -8.094 1.871 1.00 0.00 O ATOM 0 H ASP A 67 -3.034 -8.896 -0.109 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.251 -8.439 -1.819 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.157 -8.862 -0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.185 -10.300 -0.264 1.00 0.00 H new ATOM 1019 N TYR A 68 -5.904 -6.503 0.181 1.00 0.00 N ATOM 1020 CA TYR A 68 -5.830 -5.131 0.738 1.00 0.00 C ATOM 1021 C TYR A 68 -7.094 -4.899 1.568 1.00 0.00 C ATOM 1022 O TYR A 68 -7.780 -5.830 1.944 1.00 0.00 O ATOM 1023 CB TYR A 68 -5.804 -4.126 -0.413 1.00 0.00 C ATOM 1024 CG TYR A 68 -6.920 -4.475 -1.366 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -6.827 -5.656 -2.099 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.040 -3.642 -1.513 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -7.833 -6.021 -2.984 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.058 -4.007 -2.406 1.00 0.00 C ATOM 1029 CZ TYR A 68 -8.953 -5.196 -3.145 1.00 0.00 C ATOM 1030 OH TYR A 68 -9.955 -5.555 -4.023 1.00 0.00 O ATOM 0 H TYR A 68 -6.849 -6.879 0.099 1.00 0.00 H new ATOM 0 HA TYR A 68 -4.935 -5.010 1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -5.930 -3.111 -0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.842 -4.159 -0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.964 -6.294 -1.978 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.117 -2.728 -0.943 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.752 -6.939 -3.547 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.924 -3.373 -2.525 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.659 -4.873 -4.013 1.00 0.00 H new ATOM 1040 N THR A 69 -7.431 -3.673 1.822 1.00 0.00 N ATOM 1041 CA THR A 69 -8.670 -3.377 2.583 1.00 0.00 C ATOM 1042 C THR A 69 -9.184 -2.014 2.127 1.00 0.00 C ATOM 1043 O THR A 69 -8.569 -1.365 1.305 1.00 0.00 O ATOM 1044 CB THR A 69 -8.377 -3.357 4.072 1.00 0.00 C ATOM 1045 OG1 THR A 69 -6.976 -3.402 4.286 1.00 0.00 O ATOM 1046 CG2 THR A 69 -9.037 -4.565 4.739 1.00 0.00 C ATOM 0 H THR A 69 -6.897 -2.854 1.533 1.00 0.00 H new ATOM 0 HA THR A 69 -9.421 -4.145 2.399 1.00 0.00 H new ATOM 0 HB THR A 69 -8.776 -2.440 4.505 1.00 0.00 H new ATOM 0 HG1 THR A 69 -6.791 -3.387 5.248 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.826 -4.550 5.808 1.00 0.00 H new ATOM 0 HG22 THR A 69 -10.115 -4.524 4.581 1.00 0.00 H new ATOM 0 HG23 THR A 69 -8.641 -5.482 4.304 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.297 -1.564 2.631 1.00 0.00 N ATOM 1055 CA CYS A 70 -10.800 -0.248 2.196 1.00 0.00 C ATOM 1056 C CYS A 70 -11.303 0.530 3.411 1.00 0.00 C ATOM 1057 O CYS A 70 -11.181 0.103 4.542 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.957 -0.419 1.214 1.00 0.00 C ATOM 1059 SG CYS A 70 -11.347 -0.332 -0.486 1.00 0.00 S ATOM 0 H CYS A 70 -10.871 -2.051 3.319 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.988 0.292 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.449 -1.377 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.704 0.357 1.381 1.00 0.00 H new ATOM 1064 N THR A 71 -11.878 1.665 3.167 1.00 0.00 N ATOM 1065 CA THR A 71 -12.421 2.504 4.279 1.00 0.00 C ATOM 1066 C THR A 71 -13.428 3.506 3.704 1.00 0.00 C ATOM 1067 O THR A 71 -13.109 4.274 2.819 1.00 0.00 O ATOM 1068 CB THR A 71 -11.278 3.264 4.954 1.00 0.00 C ATOM 1069 OG1 THR A 71 -10.089 2.491 4.889 1.00 0.00 O ATOM 1070 CG2 THR A 71 -11.634 3.533 6.412 1.00 0.00 C ATOM 0 H THR A 71 -12.001 2.060 2.234 1.00 0.00 H new ATOM 0 HA THR A 71 -12.912 1.865 5.013 1.00 0.00 H new ATOM 0 HB THR A 71 -11.121 4.212 4.440 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.290 1.562 5.126 1.00 0.00 H new ATOM 0 HG21 THR A 71 -10.819 4.075 6.892 1.00 0.00 H new ATOM 0 HG22 THR A 71 -12.544 4.131 6.460 1.00 0.00 H new ATOM 0 HG23 THR A 71 -11.794 2.586 6.928 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.640 3.509 4.191 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.649 4.470 3.656 1.00 0.00 C ATOM 1080 C CYS A 72 -15.734 5.693 4.579 1.00 0.00 C ATOM 1081 O CYS A 72 -15.679 5.574 5.786 1.00 0.00 O ATOM 1082 CB CYS A 72 -17.019 3.791 3.583 1.00 0.00 C ATOM 1083 SG CYS A 72 -16.992 2.484 2.328 1.00 0.00 S ATOM 0 H CYS A 72 -14.974 2.892 4.931 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.349 4.788 2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.278 3.370 4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.786 4.526 3.339 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.862 6.871 4.021 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.941 8.096 4.869 1.00 0.00 C ATOM 1090 C ALA A 73 -17.299 8.189 5.554 1.00 0.00 C ATOM 1091 O ALA A 73 -18.145 7.327 5.418 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.784 9.331 3.999 1.00 0.00 C ATOM 0 H ALA A 73 -15.915 7.035 3.016 1.00 0.00 H new ATOM 0 HA ALA A 73 -15.148 8.039 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -15.842 10.224 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.817 9.301 3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.580 9.355 3.254 1.00 0.00 H new ATOM 1098 N GLU A 74 -17.516 9.259 6.268 1.00 0.00 N ATOM 1099 CA GLU A 74 -18.794 9.470 6.939 1.00 0.00 C ATOM 1100 C GLU A 74 -19.775 10.021 5.928 1.00 0.00 C ATOM 1101 O GLU A 74 -19.767 11.177 5.558 1.00 0.00 O ATOM 1102 CB GLU A 74 -18.596 10.443 8.073 1.00 0.00 C ATOM 1103 CG GLU A 74 -19.951 10.878 8.568 1.00 0.00 C ATOM 1104 CD GLU A 74 -19.919 11.053 10.086 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.861 11.368 10.604 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -20.953 10.867 10.706 1.00 0.00 O ATOM 0 H GLU A 74 -16.834 10.004 6.407 1.00 0.00 H new ATOM 0 HA GLU A 74 -19.182 8.536 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -18.030 9.976 8.879 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -18.020 11.305 7.737 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -20.238 11.815 8.091 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -20.703 10.138 8.294 1.00 0.00 H new ATOM 1113 N GLY A 75 -20.597 9.160 5.492 1.00 0.00 N ATOM 1114 CA GLY A 75 -21.633 9.505 4.478 1.00 0.00 C ATOM 1115 C GLY A 75 -21.482 8.594 3.269 1.00 0.00 C ATOM 1116 O GLY A 75 -21.962 8.886 2.191 1.00 0.00 O ATOM 0 H GLY A 75 -20.613 8.186 5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -22.629 9.395 4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -21.529 10.547 4.177 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.793 7.510 3.430 1.00 0.00 N ATOM 1121 CA PHE A 76 -20.574 6.599 2.293 1.00 0.00 C ATOM 1122 C PHE A 76 -21.161 5.225 2.617 1.00 0.00 C ATOM 1123 O PHE A 76 -21.514 4.944 3.746 1.00 0.00 O ATOM 1124 CB PHE A 76 -19.078 6.510 2.073 1.00 0.00 C ATOM 1125 CG PHE A 76 -18.585 7.897 1.747 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.674 8.930 2.695 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -18.064 8.154 0.484 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -18.237 10.218 2.367 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -17.624 9.443 0.155 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.710 10.474 1.096 1.00 0.00 C ATOM 0 H PHE A 76 -20.369 7.215 4.310 1.00 0.00 H new ATOM 0 HA PHE A 76 -21.064 6.964 1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -18.582 6.126 2.964 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.850 5.821 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -19.079 8.730 3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.998 7.359 -0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -18.306 11.014 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -17.218 9.641 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 76 -17.370 11.467 0.842 1.00 0.00 H new ATOM 1140 N GLU A 77 -21.277 4.367 1.644 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.854 3.016 1.922 1.00 0.00 C ATOM 1142 C GLU A 77 -21.464 2.034 0.818 1.00 0.00 C ATOM 1143 O GLU A 77 -20.928 2.410 -0.200 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.379 3.115 1.987 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.835 2.980 3.442 1.00 0.00 C ATOM 1146 CD GLU A 77 -25.357 3.106 3.515 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -26.029 2.162 3.130 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -25.826 4.144 3.954 1.00 0.00 O ATOM 0 H GLU A 77 -21.002 4.536 0.677 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.463 2.658 2.874 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.710 4.069 1.577 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -23.832 2.332 1.378 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -23.520 2.018 3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -23.366 3.751 4.054 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.742 0.773 1.012 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.397 -0.235 -0.029 1.00 0.00 C ATOM 1157 C GLY A 78 -20.014 -0.816 0.254 1.00 0.00 C ATOM 1158 O GLY A 78 -19.278 -0.320 1.084 1.00 0.00 O ATOM 0 H GLY A 78 -22.193 0.398 1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.141 -1.031 -0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.413 0.228 -1.016 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.653 -1.864 -0.431 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.319 -2.476 -0.205 1.00 0.00 C ATOM 1164 C LYS A 79 -17.240 -1.435 -0.452 1.00 0.00 C ATOM 1165 O LYS A 79 -16.409 -1.155 0.389 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.138 -3.643 -1.167 1.00 0.00 C ATOM 1167 CG LYS A 79 -17.291 -4.727 -0.505 1.00 0.00 C ATOM 1168 CD LYS A 79 -15.830 -4.278 -0.442 1.00 0.00 C ATOM 1169 CE LYS A 79 -15.088 -5.112 0.605 1.00 0.00 C ATOM 1170 NZ LYS A 79 -14.802 -6.465 0.051 1.00 0.00 N ATOM 0 H LYS A 79 -20.227 -2.323 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.244 -2.835 0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.110 -4.049 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -17.657 -3.301 -2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -17.663 -4.928 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.371 -5.658 -1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -15.359 -4.396 -1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -15.774 -3.220 -0.187 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -14.158 -4.618 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -15.689 -5.198 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -14.298 -7.032 0.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -15.696 -6.935 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -14.212 -6.374 -0.801 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.260 -0.867 -1.607 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.249 0.171 -1.962 1.00 0.00 C ATOM 1186 C ASN A 80 -16.827 1.564 -1.693 1.00 0.00 C ATOM 1187 O ASN A 80 -16.427 2.536 -2.298 1.00 0.00 O ATOM 1188 CB ASN A 80 -15.885 0.054 -3.450 1.00 0.00 C ATOM 1189 CG ASN A 80 -16.116 -1.381 -3.933 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -15.747 -2.327 -3.265 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -16.714 -1.582 -5.074 1.00 0.00 N ATOM 0 H ASN A 80 -17.939 -1.073 -2.340 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.356 0.021 -1.356 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.489 0.746 -4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.843 0.334 -3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -16.872 -2.533 -5.406 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -17.024 -0.788 -5.634 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.768 1.675 -0.796 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.359 3.014 -0.515 1.00 0.00 C ATOM 1200 C CYS A 81 -19.193 3.456 -1.724 1.00 0.00 C ATOM 1201 O CYS A 81 -19.606 4.594 -1.829 1.00 0.00 O ATOM 1202 CB CYS A 81 -17.234 4.023 -0.274 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.963 3.277 0.779 1.00 0.00 S ATOM 0 H CYS A 81 -18.151 0.904 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.994 2.961 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.798 4.331 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.632 4.920 0.200 1.00 0.00 H new ATOM 1208 N GLU A 82 -19.437 2.551 -2.633 1.00 0.00 N ATOM 1209 CA GLU A 82 -20.231 2.870 -3.852 1.00 0.00 C ATOM 1210 C GLU A 82 -21.444 3.744 -3.516 1.00 0.00 C ATOM 1211 O GLU A 82 -21.728 4.717 -4.184 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.717 1.557 -4.464 1.00 0.00 C ATOM 1213 CG GLU A 82 -21.095 1.792 -5.919 1.00 0.00 C ATOM 1214 CD GLU A 82 -21.513 0.468 -6.560 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -22.646 0.064 -6.355 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -20.693 -0.121 -7.245 1.00 0.00 O ATOM 0 H GLU A 82 -19.112 1.585 -2.580 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.600 3.421 -4.550 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.936 0.800 -4.397 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.576 1.179 -3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.911 2.512 -5.982 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.251 2.219 -6.460 1.00 0.00 H new ATOM 1223 N PHE A 83 -22.177 3.382 -2.512 1.00 0.00 N ATOM 1224 CA PHE A 83 -23.395 4.164 -2.150 1.00 0.00 C ATOM 1225 C PHE A 83 -23.017 5.414 -1.356 1.00 0.00 C ATOM 1226 O PHE A 83 -23.061 5.427 -0.142 1.00 0.00 O ATOM 1227 CB PHE A 83 -24.336 3.309 -1.300 1.00 0.00 C ATOM 1228 CG PHE A 83 -24.296 1.879 -1.757 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -24.019 1.574 -3.091 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.555 0.860 -0.841 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.998 0.243 -3.510 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.537 -0.470 -1.256 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.258 -0.783 -2.593 1.00 0.00 C ATOM 0 H PHE A 83 -21.990 2.574 -1.918 1.00 0.00 H new ATOM 0 HA PHE A 83 -23.893 4.458 -3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -24.047 3.371 -0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -25.353 3.693 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.821 2.367 -3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.769 1.102 0.190 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.781 0.004 -4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.738 -1.260 -0.547 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.243 -1.814 -2.916 1.00 0.00 H new ATOM 1243 N SER A 84 -22.674 6.471 -2.031 1.00 0.00 N ATOM 1244 CA SER A 84 -22.326 7.728 -1.312 1.00 0.00 C ATOM 1245 C SER A 84 -23.594 8.267 -0.641 1.00 0.00 C ATOM 1246 O SER A 84 -24.384 8.958 -1.251 1.00 0.00 O ATOM 1247 CB SER A 84 -21.794 8.758 -2.310 1.00 0.00 C ATOM 1248 OG SER A 84 -22.582 8.712 -3.493 1.00 0.00 O ATOM 0 H SER A 84 -22.619 6.521 -3.048 1.00 0.00 H new ATOM 0 HA SER A 84 -21.559 7.533 -0.562 1.00 0.00 H new ATOM 0 HB2 SER A 84 -21.829 9.756 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 84 -20.750 8.549 -2.545 1.00 0.00 H new ATOM 0 HG SER A 84 -23.531 8.773 -3.256 1.00 0.00 H new ATOM 1254 N THR A 85 -23.804 7.940 0.605 1.00 0.00 N ATOM 1255 CA THR A 85 -25.031 8.416 1.306 1.00 0.00 C ATOM 1256 C THR A 85 -25.125 9.931 1.215 1.00 0.00 C ATOM 1257 O THR A 85 -26.178 10.518 1.361 1.00 0.00 O ATOM 1258 CB THR A 85 -24.971 7.992 2.767 1.00 0.00 C ATOM 1259 OG1 THR A 85 -24.031 8.800 3.461 1.00 0.00 O ATOM 1260 CG2 THR A 85 -24.541 6.535 2.823 1.00 0.00 C ATOM 0 H THR A 85 -23.179 7.364 1.168 1.00 0.00 H new ATOM 0 HA THR A 85 -25.910 7.978 0.834 1.00 0.00 H new ATOM 0 HB THR A 85 -25.948 8.112 3.236 1.00 0.00 H new ATOM 0 HG1 THR A 85 -23.504 9.316 2.816 1.00 0.00 H new ATOM 0 HG21 THR A 85 -24.491 6.210 3.862 1.00 0.00 H new ATOM 0 HG22 THR A 85 -25.264 5.921 2.285 1.00 0.00 H new ATOM 0 HG23 THR A 85 -23.559 6.427 2.362 1.00 0.00 H new ATOM 1268 N ARG A 86 -24.024 10.558 0.978 1.00 0.00 N ATOM 1269 CA ARG A 86 -24.013 12.044 0.873 1.00 0.00 C ATOM 1270 C ARG A 86 -23.405 12.458 -0.468 1.00 0.00 C ATOM 1271 O ARG A 86 -23.250 11.597 -1.317 1.00 0.00 O ATOM 1272 CB ARG A 86 -23.180 12.625 2.015 1.00 0.00 C ATOM 1273 CG ARG A 86 -21.715 12.231 1.825 1.00 0.00 C ATOM 1274 CD ARG A 86 -20.906 12.668 3.046 1.00 0.00 C ATOM 1275 NE ARG A 86 -20.625 14.129 2.958 1.00 0.00 N ATOM 1276 CZ ARG A 86 -20.210 14.784 4.010 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -20.050 14.164 5.148 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -19.957 16.061 3.923 1.00 0.00 N ATOM 1279 OXT ARG A 86 -23.106 13.631 -0.623 1.00 0.00 O ATOM 0 H ARG A 86 -23.117 10.109 0.850 1.00 0.00 H new ATOM 0 HA ARG A 86 -25.033 12.422 0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -23.277 13.711 2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -23.547 12.255 2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -21.632 11.153 1.688 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -21.316 12.698 0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -21.458 12.447 3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -19.971 12.109 3.095 1.00 0.00 H new ATOM 0 HE ARG A 86 -20.757 14.619 2.073 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -20.249 13.166 5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -19.726 14.678 5.967 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -20.083 16.547 3.035 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -19.633 16.574 4.743 1.00 0.00 H new