USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 57 ASN : amide:sc= -11.4! C(o=-11!,f=-13!) USER MOD Set 1.2: A 84 SER OG : rot -118:sc= 0.519! USER MOD Single : A 23 SER OG : rot -34:sc= 0.154 USER MOD Single : A 36 GLN :FLIP amide:sc= -1.66! C(o=-2.4!,f=-1.7!) USER MOD Single : A 37 THR OG1 : rot 80:sc= -5.39! 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 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -6.3! C(o=-6.3!,f=-11!) USER MOD Single : A 53 HIS : no HD1:sc= -1.55 X(o=-1.5,f=-2) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0878 F(o=-2.3,f=-0.088) USER MOD Single : A 60 HIS : no HD1:sc= -0.0432 K(o=-0.043,f=-2.6!) 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= -3.2! USER MOD Single : A 71 THR OG1 : rot -38:sc= -0.108! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -0.166 K(o=-0.17,f=-1) USER MOD Single : A 85 THR OG1 : rot 180:sc= -0.0133 USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.378 2.862 1.610 1.00 0.00 N ATOM 265 CA CYS A 17 6.340 2.473 0.540 1.00 0.00 C ATOM 266 C CYS A 17 5.588 1.611 -0.483 1.00 0.00 C ATOM 267 O CYS A 17 6.049 0.619 -1.002 1.00 0.00 O ATOM 268 CB CYS A 17 7.502 1.735 1.218 1.00 0.00 C ATOM 269 SG CYS A 17 8.289 0.501 0.148 1.00 0.00 S ATOM 0 HA CYS A 17 6.753 3.326 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.250 2.462 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.135 1.243 2.119 1.00 0.00 H new ATOM 274 N LEU A 18 4.406 2.029 -0.788 1.00 0.00 N ATOM 275 CA LEU A 18 3.586 1.294 -1.787 1.00 0.00 C ATOM 276 C LEU A 18 3.356 2.187 -3.009 1.00 0.00 C ATOM 277 O LEU A 18 2.744 1.788 -3.979 1.00 0.00 O ATOM 278 CB LEU A 18 2.244 0.911 -1.163 1.00 0.00 C ATOM 279 CG LEU A 18 1.942 -0.558 -1.461 1.00 0.00 C ATOM 280 CD1 LEU A 18 1.678 -0.733 -2.959 1.00 0.00 C ATOM 281 CD2 LEU A 18 3.138 -1.422 -1.049 1.00 0.00 C ATOM 0 H LEU A 18 3.962 2.856 -0.388 1.00 0.00 H new ATOM 0 HA LEU A 18 4.108 0.388 -2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.272 1.076 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.452 1.544 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 18 1.061 -0.867 -0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.463 -1.780 -3.171 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.825 -0.121 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.558 -0.422 -3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.921 -2.469 -1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.020 -1.113 -1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.325 -1.300 0.018 1.00 0.00 H new ATOM 327 N ALA A 21 6.862 6.685 -3.468 1.00 0.00 N ATOM 328 CA ALA A 21 7.680 7.123 -2.305 1.00 0.00 C ATOM 329 C ALA A 21 8.496 5.946 -1.775 1.00 0.00 C ATOM 330 O ALA A 21 8.754 5.841 -0.594 1.00 0.00 O ATOM 331 CB ALA A 21 6.753 7.629 -1.205 1.00 0.00 C ATOM 0 HA ALA A 21 8.357 7.919 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.346 7.952 -0.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.169 8.470 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.080 6.828 -0.899 1.00 0.00 H new ATOM 337 N CYS A 22 8.898 5.058 -2.637 1.00 0.00 N ATOM 338 CA CYS A 22 9.699 3.886 -2.178 1.00 0.00 C ATOM 339 C CYS A 22 10.634 3.411 -3.293 1.00 0.00 C ATOM 340 O CYS A 22 11.801 3.165 -3.067 1.00 0.00 O ATOM 341 CB CYS A 22 8.773 2.748 -1.808 1.00 0.00 C ATOM 342 SG CYS A 22 9.703 1.528 -0.852 1.00 0.00 S ATOM 0 H CYS A 22 8.708 5.090 -3.639 1.00 0.00 H new ATOM 0 HA CYS A 22 10.288 4.189 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.930 3.121 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.361 2.289 -2.707 1.00 0.00 H new ATOM 347 N SER A 23 10.116 3.260 -4.487 1.00 0.00 N ATOM 348 CA SER A 23 10.948 2.775 -5.631 1.00 0.00 C ATOM 349 C SER A 23 10.998 1.244 -5.610 1.00 0.00 C ATOM 350 O SER A 23 11.579 0.623 -6.478 1.00 0.00 O ATOM 351 CB SER A 23 12.364 3.336 -5.538 1.00 0.00 C ATOM 352 OG SER A 23 13.017 3.172 -6.791 1.00 0.00 O ATOM 0 H SER A 23 9.142 3.454 -4.720 1.00 0.00 H new ATOM 0 HA SER A 23 10.499 3.116 -6.564 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.333 4.391 -5.267 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.921 2.822 -4.755 1.00 0.00 H new ATOM 0 HG SER A 23 12.714 2.340 -7.211 1.00 0.00 H new ATOM 358 N LEU A 24 10.385 0.636 -4.623 1.00 0.00 N ATOM 359 CA LEU A 24 10.376 -0.856 -4.527 1.00 0.00 C ATOM 360 C LEU A 24 11.657 -1.356 -3.855 1.00 0.00 C ATOM 361 O LEU A 24 11.611 -2.087 -2.886 1.00 0.00 O ATOM 362 CB LEU A 24 10.259 -1.472 -5.917 1.00 0.00 C ATOM 363 CG LEU A 24 9.505 -2.794 -5.801 1.00 0.00 C ATOM 364 CD1 LEU A 24 8.443 -2.875 -6.894 1.00 0.00 C ATOM 365 CD2 LEU A 24 10.488 -3.954 -5.945 1.00 0.00 C ATOM 0 H LEU A 24 9.886 1.115 -3.873 1.00 0.00 H new ATOM 0 HA LEU A 24 9.518 -1.155 -3.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.733 -0.794 -6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.249 -1.637 -6.342 1.00 0.00 H new ATOM 0 HG LEU A 24 9.020 -2.853 -4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.906 -3.820 -6.810 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.742 -2.048 -6.782 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.922 -2.816 -7.871 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.951 -4.899 -5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.976 -3.898 -6.918 1.00 0.00 H new ATOM 0 HD23 LEU A 24 11.239 -3.894 -5.158 1.00 0.00 H new ATOM 411 N ALA A 27 11.847 -0.778 -0.278 1.00 0.00 N ATOM 412 CA ALA A 27 10.902 -1.570 0.564 1.00 0.00 C ATOM 413 C ALA A 27 11.645 -2.738 1.220 1.00 0.00 C ATOM 414 O ALA A 27 11.251 -3.228 2.257 1.00 0.00 O ATOM 415 CB ALA A 27 9.764 -2.112 -0.307 1.00 0.00 C ATOM 0 HA ALA A 27 10.489 -0.925 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.076 -2.689 0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 27 9.229 -1.280 -0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.176 -2.752 -1.087 1.00 0.00 H new ATOM 421 N ARG A 28 12.704 -3.201 0.621 1.00 0.00 N ATOM 422 CA ARG A 28 13.448 -4.350 1.219 1.00 0.00 C ATOM 423 C ARG A 28 14.562 -3.851 2.138 1.00 0.00 C ATOM 424 O ARG A 28 15.094 -4.580 2.951 1.00 0.00 O ATOM 425 CB ARG A 28 14.044 -5.196 0.093 1.00 0.00 C ATOM 426 CG ARG A 28 15.358 -4.582 -0.402 1.00 0.00 C ATOM 427 CD ARG A 28 15.930 -5.441 -1.527 1.00 0.00 C ATOM 428 NE ARG A 28 16.756 -6.540 -0.951 1.00 0.00 N ATOM 429 CZ ARG A 28 17.083 -7.570 -1.685 1.00 0.00 C ATOM 430 NH1 ARG A 28 16.682 -7.646 -2.926 1.00 0.00 N ATOM 431 NH2 ARG A 28 17.811 -8.526 -1.177 1.00 0.00 N ATOM 0 H ARG A 28 13.088 -2.839 -0.252 1.00 0.00 H new ATOM 0 HA ARG A 28 12.760 -4.952 1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.221 -6.211 0.448 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.335 -5.266 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.186 -3.566 -0.758 1.00 0.00 H new ATOM 0 HG3 ARG A 28 16.073 -4.516 0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.121 -5.858 -2.127 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.537 -4.828 -2.193 1.00 0.00 H new ATOM 0 HE ARG A 28 17.067 -6.488 0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.112 -6.900 -3.324 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.939 -8.451 -3.497 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.124 -8.469 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.067 -9.331 -1.749 1.00 0.00 H new ATOM 462 N VAL A 30 14.334 -0.896 4.161 1.00 0.00 N ATOM 463 CA VAL A 30 13.789 -0.352 5.443 1.00 0.00 C ATOM 464 C VAL A 30 12.856 -1.379 6.098 1.00 0.00 C ATOM 465 O VAL A 30 12.380 -1.177 7.197 1.00 0.00 O ATOM 466 CB VAL A 30 13.030 0.962 5.153 1.00 0.00 C ATOM 467 CG1 VAL A 30 11.709 1.025 5.939 1.00 0.00 C ATOM 468 CG2 VAL A 30 13.909 2.145 5.562 1.00 0.00 C ATOM 0 HA VAL A 30 14.609 -0.148 6.132 1.00 0.00 H new ATOM 0 HB VAL A 30 12.801 1.002 4.088 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.197 1.961 5.715 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.075 0.186 5.652 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.918 0.973 7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.381 3.077 5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.136 2.079 6.626 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.837 2.123 4.991 1.00 0.00 H new ATOM 478 N PHE A 31 12.572 -2.462 5.436 1.00 0.00 N ATOM 479 CA PHE A 31 11.649 -3.462 6.039 1.00 0.00 C ATOM 480 C PHE A 31 12.425 -4.623 6.655 1.00 0.00 C ATOM 481 O PHE A 31 12.765 -5.579 5.987 1.00 0.00 O ATOM 482 CB PHE A 31 10.711 -4.010 4.968 1.00 0.00 C ATOM 483 CG PHE A 31 9.665 -2.974 4.646 1.00 0.00 C ATOM 484 CD1 PHE A 31 10.022 -1.799 3.975 1.00 0.00 C ATOM 485 CD2 PHE A 31 8.339 -3.189 5.024 1.00 0.00 C ATOM 486 CE1 PHE A 31 9.048 -0.840 3.679 1.00 0.00 C ATOM 487 CE2 PHE A 31 7.365 -2.232 4.730 1.00 0.00 C ATOM 488 CZ PHE A 31 7.718 -1.056 4.057 1.00 0.00 C ATOM 0 H PHE A 31 12.934 -2.698 4.512 1.00 0.00 H new ATOM 0 HA PHE A 31 11.077 -2.963 6.822 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.275 -4.266 4.071 1.00 0.00 H new ATOM 0 HB3 PHE A 31 10.236 -4.926 5.318 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.049 -1.633 3.686 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.066 -4.095 5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.322 0.066 3.159 1.00 0.00 H new ATOM 0 HE2 PHE A 31 6.339 -2.399 5.022 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.965 -0.316 3.830 1.00 0.00 H new ATOM 515 N ASP A 33 11.249 -6.729 8.153 1.00 0.00 N ATOM 516 CA ASP A 33 10.302 -7.861 8.017 1.00 0.00 C ATOM 517 C ASP A 33 10.981 -9.040 7.326 1.00 0.00 C ATOM 518 O ASP A 33 11.286 -8.989 6.154 1.00 0.00 O ATOM 519 CB ASP A 33 9.102 -7.409 7.182 1.00 0.00 C ATOM 520 CG ASP A 33 8.315 -6.344 7.947 1.00 0.00 C ATOM 521 OD1 ASP A 33 8.770 -5.212 7.987 1.00 0.00 O ATOM 522 OD2 ASP A 33 7.268 -6.677 8.480 1.00 0.00 O ATOM 0 HA ASP A 33 9.974 -8.174 9.008 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.441 -7.008 6.227 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.459 -8.261 6.960 1.00 0.00 H new ATOM 527 N ALA A 34 11.202 -10.112 8.039 1.00 0.00 N ATOM 528 CA ALA A 34 11.838 -11.300 7.409 1.00 0.00 C ATOM 529 C ALA A 34 10.773 -12.034 6.601 1.00 0.00 C ATOM 530 O ALA A 34 11.045 -12.630 5.577 1.00 0.00 O ATOM 531 CB ALA A 34 12.406 -12.220 8.486 1.00 0.00 C ATOM 0 H ALA A 34 10.970 -10.214 9.027 1.00 0.00 H new ATOM 0 HA ALA A 34 12.656 -10.990 6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.870 -13.087 8.016 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.153 -11.680 9.069 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.602 -12.550 9.144 1.00 0.00 H new ATOM 554 N GLN A 36 7.645 -10.477 5.461 1.00 0.00 N ATOM 555 CA GLN A 36 7.275 -9.543 4.369 1.00 0.00 C ATOM 556 C GLN A 36 8.439 -9.447 3.395 1.00 0.00 C ATOM 557 O GLN A 36 8.248 -9.333 2.211 1.00 0.00 O ATOM 558 CB GLN A 36 6.939 -8.164 4.908 1.00 0.00 C ATOM 559 CG GLN A 36 5.933 -8.261 6.059 1.00 0.00 C ATOM 560 CD GLN A 36 4.901 -9.356 5.771 1.00 0.00 C ATOM 561 OE1 GLN A 36 3.706 -9.019 5.371 1.00 0.00 O flip ATOM 562 NE2 GLN A 36 5.187 -10.528 5.911 1.00 0.00 N flip ATOM 0 HA GLN A 36 6.387 -9.926 3.865 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.848 -7.672 5.254 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.527 -7.547 4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.455 -8.480 6.990 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.430 -7.303 6.193 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.122 -10.791 6.224 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.493 -11.249 5.716 1.00 0.00 H new ATOM 571 N THR A 37 9.653 -9.516 3.860 1.00 0.00 N ATOM 572 CA THR A 37 10.782 -9.444 2.888 1.00 0.00 C ATOM 573 C THR A 37 10.456 -10.379 1.723 1.00 0.00 C ATOM 574 O THR A 37 10.343 -9.964 0.596 1.00 0.00 O ATOM 575 CB THR A 37 12.093 -9.882 3.545 1.00 0.00 C ATOM 576 OG1 THR A 37 11.812 -10.684 4.677 1.00 0.00 O ATOM 577 CG2 THR A 37 12.885 -8.648 3.976 1.00 0.00 C ATOM 0 H THR A 37 9.911 -9.616 4.842 1.00 0.00 H new ATOM 0 HA THR A 37 10.905 -8.418 2.542 1.00 0.00 H new ATOM 0 HB THR A 37 12.681 -10.459 2.831 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.609 -11.598 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 37 13.819 -8.960 4.444 1.00 0.00 H new ATOM 0 HG22 THR A 37 13.104 -8.033 3.103 1.00 0.00 H new ATOM 0 HG23 THR A 37 12.298 -8.069 4.689 1.00 0.00 H new ATOM 585 N ASP A 38 10.268 -11.633 1.999 1.00 0.00 N ATOM 586 CA ASP A 38 9.919 -12.598 0.919 1.00 0.00 C ATOM 587 C ASP A 38 8.420 -12.508 0.602 1.00 0.00 C ATOM 588 O ASP A 38 8.042 -12.097 -0.470 1.00 0.00 O ATOM 589 CB ASP A 38 10.294 -13.993 1.395 1.00 0.00 C ATOM 590 CG ASP A 38 9.543 -15.054 0.585 1.00 0.00 C ATOM 591 OD1 ASP A 38 9.947 -15.310 -0.536 1.00 0.00 O ATOM 592 OD2 ASP A 38 8.577 -15.591 1.103 1.00 0.00 O ATOM 0 H ASP A 38 10.341 -12.038 2.932 1.00 0.00 H new ATOM 0 HA ASP A 38 10.465 -12.366 0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.369 -14.142 1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.056 -14.099 2.454 1.00 0.00 H new ATOM 614 N PHE A 40 6.111 -10.420 0.935 1.00 0.00 N ATOM 615 CA PHE A 40 5.865 -9.158 0.191 1.00 0.00 C ATOM 616 C PHE A 40 6.341 -9.293 -1.261 1.00 0.00 C ATOM 617 O PHE A 40 5.649 -8.905 -2.173 1.00 0.00 O ATOM 618 CB PHE A 40 6.641 -8.042 0.886 1.00 0.00 C ATOM 619 CG PHE A 40 6.072 -6.705 0.537 1.00 0.00 C ATOM 620 CD1 PHE A 40 6.273 -6.167 -0.737 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.350 -6.000 1.499 1.00 0.00 C ATOM 622 CE1 PHE A 40 5.746 -4.914 -1.056 1.00 0.00 C ATOM 623 CE2 PHE A 40 4.819 -4.742 1.183 1.00 0.00 C ATOM 624 CZ PHE A 40 5.017 -4.199 -0.095 1.00 0.00 C ATOM 0 HA PHE A 40 4.798 -8.934 0.181 1.00 0.00 H new ATOM 0 HB2 PHE A 40 6.607 -8.187 1.966 1.00 0.00 H new ATOM 0 HB3 PHE A 40 7.690 -8.084 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.836 -6.720 -1.474 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.201 -6.421 2.482 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.899 -4.497 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.258 -4.191 1.923 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.608 -3.230 -0.339 1.00 0.00 H new ATOM 634 N TRP A 41 7.529 -9.808 -1.474 1.00 0.00 N ATOM 635 CA TRP A 41 8.068 -9.940 -2.864 1.00 0.00 C ATOM 636 C TRP A 41 7.505 -11.175 -3.595 1.00 0.00 C ATOM 637 O TRP A 41 6.802 -11.043 -4.577 1.00 0.00 O ATOM 638 CB TRP A 41 9.594 -10.065 -2.806 1.00 0.00 C ATOM 639 CG TRP A 41 10.266 -8.826 -2.292 1.00 0.00 C ATOM 640 CD1 TRP A 41 11.288 -8.847 -1.404 1.00 0.00 C ATOM 641 CD2 TRP A 41 10.033 -7.417 -2.611 1.00 0.00 C ATOM 642 NE1 TRP A 41 11.684 -7.551 -1.141 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.947 -6.634 -1.862 1.00 0.00 C ATOM 644 CE3 TRP A 41 9.134 -6.743 -3.458 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.964 -5.241 -1.949 1.00 0.00 C ATOM 646 CZ3 TRP A 41 9.151 -5.342 -3.548 1.00 0.00 C ATOM 647 CH2 TRP A 41 10.064 -4.593 -2.796 1.00 0.00 C ATOM 0 H TRP A 41 8.152 -10.144 -0.739 1.00 0.00 H new ATOM 0 HA TRP A 41 7.765 -9.050 -3.416 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.860 -10.907 -2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.973 -10.290 -3.803 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.724 -9.735 -0.971 1.00 0.00 H new ATOM 0 HE1 TRP A 41 12.431 -7.302 -0.492 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.425 -7.308 -4.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.669 -4.668 -1.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 8.455 -4.838 -4.202 1.00 0.00 H new ATOM 0 HH2 TRP A 41 10.072 -3.516 -2.871 1.00 0.00 H new ATOM 658 N SER A 42 7.842 -12.372 -3.172 1.00 0.00 N ATOM 659 CA SER A 42 7.351 -13.584 -3.888 1.00 0.00 C ATOM 660 C SER A 42 5.832 -13.590 -3.937 1.00 0.00 C ATOM 661 O SER A 42 5.228 -13.762 -4.977 1.00 0.00 O ATOM 662 CB SER A 42 7.854 -14.843 -3.179 1.00 0.00 C ATOM 663 OG SER A 42 8.581 -15.640 -4.105 1.00 0.00 O ATOM 0 H SER A 42 8.435 -12.557 -2.363 1.00 0.00 H new ATOM 0 HA SER A 42 7.733 -13.568 -4.909 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.490 -14.571 -2.336 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.014 -15.408 -2.775 1.00 0.00 H new ATOM 0 HG SER A 42 8.907 -16.448 -3.656 1.00 0.00 H new ATOM 669 N LYS A 43 5.218 -13.395 -2.823 1.00 0.00 N ATOM 670 CA LYS A 43 3.733 -13.377 -2.783 1.00 0.00 C ATOM 671 C LYS A 43 3.249 -11.987 -3.215 1.00 0.00 C ATOM 672 O LYS A 43 2.067 -11.703 -3.226 1.00 0.00 O ATOM 673 CB LYS A 43 3.271 -13.720 -1.352 1.00 0.00 C ATOM 674 CG LYS A 43 2.251 -12.699 -0.839 1.00 0.00 C ATOM 675 CD LYS A 43 1.928 -12.993 0.626 1.00 0.00 C ATOM 676 CE LYS A 43 1.358 -14.406 0.752 1.00 0.00 C ATOM 677 NZ LYS A 43 0.838 -14.609 2.133 1.00 0.00 N ATOM 0 H LYS A 43 5.677 -13.245 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 43 3.310 -14.116 -3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.830 -14.717 -1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.133 -13.744 -0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.649 -11.689 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.342 -12.744 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.828 -12.898 1.234 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.210 -12.265 1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.559 -14.554 0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.130 -15.143 0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.450 -15.570 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.612 -14.485 2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.089 -13.914 2.328 1.00 0.00 H new ATOM 691 N TYR A 44 4.159 -11.121 -3.567 1.00 0.00 N ATOM 692 CA TYR A 44 3.764 -9.758 -3.994 1.00 0.00 C ATOM 693 C TYR A 44 2.609 -9.858 -4.981 1.00 0.00 C ATOM 694 O TYR A 44 1.504 -9.497 -4.655 1.00 0.00 O ATOM 695 CB TYR A 44 4.944 -9.044 -4.671 1.00 0.00 C ATOM 696 CG TYR A 44 4.662 -7.554 -4.748 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.392 -7.051 -4.411 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.669 -6.675 -5.163 1.00 0.00 C ATOM 699 CE1 TYR A 44 3.136 -5.678 -4.489 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.412 -5.300 -5.240 1.00 0.00 C ATOM 701 CZ TYR A 44 4.146 -4.801 -4.903 1.00 0.00 C ATOM 702 OH TYR A 44 3.894 -3.446 -4.981 1.00 0.00 O ATOM 0 H TYR A 44 5.162 -11.304 -3.576 1.00 0.00 H new ATOM 0 HA TYR A 44 3.461 -9.187 -3.116 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.861 -9.222 -4.109 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.100 -9.447 -5.672 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.613 -7.727 -4.091 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.645 -7.057 -5.424 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.160 -5.295 -4.230 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.191 -4.623 -5.560 1.00 0.00 H new ATOM 0 HH TYR A 44 4.701 -2.980 -5.284 1.00 0.00 H new ATOM 712 N LYS A 45 2.891 -10.345 -6.174 1.00 0.00 N ATOM 713 CA LYS A 45 1.854 -10.495 -7.264 1.00 0.00 C ATOM 714 C LYS A 45 0.435 -10.247 -6.738 1.00 0.00 C ATOM 715 O LYS A 45 -0.369 -11.153 -6.635 1.00 0.00 O ATOM 716 CB LYS A 45 1.935 -11.910 -7.843 1.00 0.00 C ATOM 717 CG LYS A 45 2.141 -12.916 -6.710 1.00 0.00 C ATOM 718 CD LYS A 45 2.218 -14.329 -7.290 1.00 0.00 C ATOM 719 CE LYS A 45 0.908 -15.068 -7.015 1.00 0.00 C ATOM 720 NZ LYS A 45 0.848 -16.296 -7.856 1.00 0.00 N ATOM 0 H LYS A 45 3.824 -10.654 -6.447 1.00 0.00 H new ATOM 0 HA LYS A 45 2.063 -9.751 -8.033 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.021 -12.144 -8.389 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.757 -11.976 -8.556 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.057 -12.684 -6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.320 -12.849 -5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.403 -14.283 -8.363 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.053 -14.871 -6.846 1.00 0.00 H new ATOM 0 HE2 LYS A 45 0.841 -15.333 -5.960 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.059 -14.421 -7.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.042 -16.801 -7.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.893 -16.031 -8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.651 -16.915 -7.625 1.00 0.00 H new ATOM 734 N ASP A 46 0.132 -9.027 -6.391 1.00 0.00 N ATOM 735 CA ASP A 46 -1.221 -8.711 -5.852 1.00 0.00 C ATOM 736 C ASP A 46 -1.483 -7.204 -5.939 1.00 0.00 C ATOM 737 O ASP A 46 -2.610 -6.765 -6.051 1.00 0.00 O ATOM 738 CB ASP A 46 -1.291 -9.146 -4.382 1.00 0.00 C ATOM 739 CG ASP A 46 -2.640 -9.813 -4.112 1.00 0.00 C ATOM 740 OD1 ASP A 46 -3.604 -9.438 -4.759 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.687 -10.689 -3.264 1.00 0.00 O ATOM 0 H ASP A 46 0.766 -8.231 -6.458 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.972 -9.241 -6.438 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.479 -9.838 -4.157 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.163 -8.282 -3.729 1.00 0.00 H new ATOM 746 N GLY A 47 -0.452 -6.407 -5.843 1.00 0.00 N ATOM 747 CA GLY A 47 -0.639 -4.933 -5.869 1.00 0.00 C ATOM 748 C GLY A 47 -0.622 -4.433 -4.423 1.00 0.00 C ATOM 749 O GLY A 47 -1.006 -3.319 -4.130 1.00 0.00 O ATOM 0 H GLY A 47 0.515 -6.718 -5.747 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.154 -4.458 -6.447 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.582 -4.676 -6.351 1.00 0.00 H new ATOM 753 N ASP A 48 -0.181 -5.271 -3.518 1.00 0.00 N ATOM 754 CA ASP A 48 -0.133 -4.878 -2.072 1.00 0.00 C ATOM 755 C ASP A 48 -1.550 -4.890 -1.496 1.00 0.00 C ATOM 756 O ASP A 48 -1.779 -4.407 -0.408 1.00 0.00 O ATOM 757 CB ASP A 48 0.510 -3.486 -1.935 1.00 0.00 C ATOM 758 CG ASP A 48 -0.521 -2.427 -1.508 1.00 0.00 C ATOM 759 OD1 ASP A 48 -0.711 -2.265 -0.314 1.00 0.00 O ATOM 760 OD2 ASP A 48 -1.100 -1.801 -2.380 1.00 0.00 O ATOM 0 H ASP A 48 0.150 -6.215 -3.718 1.00 0.00 H new ATOM 0 HA ASP A 48 0.474 -5.590 -1.512 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.316 -3.527 -1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.958 -3.196 -2.885 1.00 0.00 H new ATOM 765 N GLN A 49 -2.495 -5.434 -2.223 1.00 0.00 N ATOM 766 CA GLN A 49 -3.904 -5.491 -1.727 1.00 0.00 C ATOM 767 C GLN A 49 -4.569 -4.109 -1.790 1.00 0.00 C ATOM 768 O GLN A 49 -5.767 -3.988 -1.622 1.00 0.00 O ATOM 769 CB GLN A 49 -3.912 -6.015 -0.296 1.00 0.00 C ATOM 770 CG GLN A 49 -3.422 -7.460 -0.306 1.00 0.00 C ATOM 771 CD GLN A 49 -4.485 -8.354 -0.944 1.00 0.00 C ATOM 772 OE1 GLN A 49 -5.464 -7.868 -1.475 1.00 0.00 O ATOM 773 NE2 GLN A 49 -4.333 -9.649 -0.918 1.00 0.00 N ATOM 0 H GLN A 49 -2.349 -5.844 -3.146 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.474 -6.164 -2.368 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.269 -5.402 0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.917 -5.959 0.122 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.487 -7.534 -0.862 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.215 -7.792 0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.511 -10.057 -0.472 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.036 -10.254 -1.343 1.00 0.00 H new ATOM 782 N CYS A 50 -3.822 -3.066 -2.035 1.00 0.00 N ATOM 783 CA CYS A 50 -4.447 -1.714 -2.108 1.00 0.00 C ATOM 784 C CYS A 50 -4.323 -1.152 -3.531 1.00 0.00 C ATOM 785 O CYS A 50 -4.944 -0.163 -3.867 1.00 0.00 O ATOM 786 CB CYS A 50 -3.752 -0.771 -1.126 1.00 0.00 C ATOM 787 SG CYS A 50 -4.746 0.731 -0.931 1.00 0.00 S ATOM 0 H CYS A 50 -2.814 -3.091 -2.187 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.502 -1.798 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.623 -1.263 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.757 -0.517 -1.491 1.00 0.00 H new ATOM 792 N GLU A 51 -3.535 -1.769 -4.374 1.00 0.00 N ATOM 793 CA GLU A 51 -3.388 -1.261 -5.760 1.00 0.00 C ATOM 794 C GLU A 51 -4.654 -1.597 -6.555 1.00 0.00 C ATOM 795 O GLU A 51 -5.343 -2.555 -6.265 1.00 0.00 O ATOM 796 CB GLU A 51 -2.179 -1.934 -6.415 1.00 0.00 C ATOM 797 CG GLU A 51 -1.912 -1.300 -7.781 1.00 0.00 C ATOM 798 CD GLU A 51 -0.574 -1.805 -8.323 1.00 0.00 C ATOM 799 OE1 GLU A 51 0.313 -2.051 -7.522 1.00 0.00 O ATOM 800 OE2 GLU A 51 -0.459 -1.939 -9.530 1.00 0.00 O ATOM 0 H GLU A 51 -2.989 -2.603 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 51 -3.242 -0.181 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.302 -1.828 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.363 -3.002 -6.529 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.715 -1.551 -8.474 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.894 -0.214 -7.693 1.00 0.00 H new ATOM 807 N GLY A 52 -4.968 -0.819 -7.554 1.00 0.00 N ATOM 808 CA GLY A 52 -6.190 -1.100 -8.361 1.00 0.00 C ATOM 809 C GLY A 52 -7.365 -0.286 -7.814 1.00 0.00 C ATOM 810 O GLY A 52 -8.392 -0.156 -8.450 1.00 0.00 O ATOM 0 H GLY A 52 -4.432 -0.002 -7.847 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.014 -0.846 -9.406 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.424 -2.164 -8.326 1.00 0.00 H new ATOM 814 N HIS A 53 -7.222 0.259 -6.638 1.00 0.00 N ATOM 815 CA HIS A 53 -8.331 1.060 -6.047 1.00 0.00 C ATOM 816 C HIS A 53 -9.501 0.131 -5.703 1.00 0.00 C ATOM 817 O HIS A 53 -10.536 0.181 -6.337 1.00 0.00 O ATOM 818 CB HIS A 53 -8.793 2.120 -7.049 1.00 0.00 C ATOM 819 CG HIS A 53 -9.697 3.099 -6.354 1.00 0.00 C ATOM 820 ND1 HIS A 53 -9.906 3.066 -4.984 1.00 0.00 N ATOM 821 CD2 HIS A 53 -10.456 4.143 -6.823 1.00 0.00 C ATOM 822 CE1 HIS A 53 -10.759 4.061 -4.679 1.00 0.00 C ATOM 823 NE2 HIS A 53 -11.126 4.749 -5.765 1.00 0.00 N ATOM 0 H HIS A 53 -6.385 0.184 -6.060 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.979 1.554 -5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.932 2.638 -7.471 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -9.319 1.648 -7.879 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -10.523 4.448 -7.857 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -11.105 4.277 -3.679 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -11.761 5.546 -5.808 1.00 0.00 H new ATOM 831 N PRO A 54 -9.294 -0.693 -4.706 1.00 0.00 N ATOM 832 CA PRO A 54 -10.315 -1.655 -4.249 1.00 0.00 C ATOM 833 C PRO A 54 -11.584 -0.923 -3.803 1.00 0.00 C ATOM 834 O PRO A 54 -12.688 -1.361 -4.059 1.00 0.00 O ATOM 835 CB PRO A 54 -9.667 -2.375 -3.058 1.00 0.00 C ATOM 836 CG PRO A 54 -8.229 -1.820 -2.895 1.00 0.00 C ATOM 837 CD PRO A 54 -8.025 -0.730 -3.957 1.00 0.00 C ATOM 0 HA PRO A 54 -10.613 -2.345 -5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.246 -2.208 -2.150 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.644 -3.451 -3.229 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.089 -1.410 -1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.495 -2.617 -3.019 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.808 0.234 -3.498 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -7.186 -0.967 -4.611 1.00 0.00 H new ATOM 845 N CYS A 55 -11.433 0.185 -3.136 1.00 0.00 N ATOM 846 CA CYS A 55 -12.630 0.948 -2.668 1.00 0.00 C ATOM 847 C CYS A 55 -13.122 1.858 -3.795 1.00 0.00 C ATOM 848 O CYS A 55 -12.532 1.929 -4.854 1.00 0.00 O ATOM 849 CB CYS A 55 -12.268 1.820 -1.454 1.00 0.00 C ATOM 850 SG CYS A 55 -10.859 1.115 -0.554 1.00 0.00 S ATOM 0 H CYS A 55 -10.533 0.599 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 55 -13.408 0.239 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -12.026 2.830 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -13.128 1.900 -0.788 1.00 0.00 H new ATOM 855 N LEU A 56 -14.193 2.567 -3.564 1.00 0.00 N ATOM 856 CA LEU A 56 -14.725 3.490 -4.603 1.00 0.00 C ATOM 857 C LEU A 56 -15.194 4.766 -3.930 1.00 0.00 C ATOM 858 O LEU A 56 -15.075 4.937 -2.735 1.00 0.00 O ATOM 859 CB LEU A 56 -15.939 2.879 -5.298 1.00 0.00 C ATOM 860 CG LEU A 56 -15.549 2.147 -6.583 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.807 1.969 -7.430 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.529 2.967 -7.376 1.00 0.00 C ATOM 0 H LEU A 56 -14.725 2.545 -2.694 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.935 3.680 -5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.435 2.184 -4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.658 3.664 -5.531 1.00 0.00 H new ATOM 0 HG LEU A 56 -15.106 1.183 -6.333 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.553 1.448 -8.353 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.540 1.385 -6.874 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -17.227 2.946 -7.668 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -14.262 2.432 -8.287 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -14.962 3.933 -7.636 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.636 3.121 -6.770 1.00 0.00 H new ATOM 874 N ASN A 57 -15.773 5.642 -4.690 1.00 0.00 N ATOM 875 CA ASN A 57 -16.301 6.898 -4.104 1.00 0.00 C ATOM 876 C ASN A 57 -15.263 7.558 -3.205 1.00 0.00 C ATOM 877 O ASN A 57 -15.513 7.859 -2.055 1.00 0.00 O ATOM 878 CB ASN A 57 -17.566 6.555 -3.326 1.00 0.00 C ATOM 879 CG ASN A 57 -18.773 6.863 -4.210 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.233 7.984 -4.269 1.00 0.00 O ATOM 881 ND2 ASN A 57 -19.293 5.906 -4.930 1.00 0.00 N ATOM 0 H ASN A 57 -15.905 5.543 -5.697 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.533 7.613 -4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.563 5.503 -3.041 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.613 7.134 -2.404 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -20.086 6.101 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -18.907 4.963 -4.881 1.00 0.00 H new ATOM 888 N GLN A 58 -14.113 7.830 -3.750 1.00 0.00 N ATOM 889 CA GLN A 58 -13.059 8.524 -2.969 1.00 0.00 C ATOM 890 C GLN A 58 -12.913 7.869 -1.598 1.00 0.00 C ATOM 891 O GLN A 58 -12.561 8.506 -0.626 1.00 0.00 O ATOM 892 CB GLN A 58 -13.460 9.992 -2.797 1.00 0.00 C ATOM 893 CG GLN A 58 -14.340 10.443 -3.973 1.00 0.00 C ATOM 894 CD GLN A 58 -13.462 10.712 -5.198 1.00 0.00 C ATOM 895 OE1 GLN A 58 -12.733 9.748 -5.693 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -13.438 11.814 -5.710 1.00 0.00 N flip ATOM 0 H GLN A 58 -13.857 7.599 -4.710 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.107 8.457 -3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.000 10.122 -1.859 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.568 10.616 -2.740 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.078 9.675 -4.204 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -14.891 11.344 -3.703 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.007 12.568 -5.325 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.849 11.985 -6.525 1.00 0.00 H new ATOM 905 N GLY A 59 -13.178 6.600 -1.517 1.00 0.00 N ATOM 906 CA GLY A 59 -13.051 5.894 -0.211 1.00 0.00 C ATOM 907 C GLY A 59 -11.576 5.588 0.054 1.00 0.00 C ATOM 908 O GLY A 59 -10.799 5.404 -0.862 1.00 0.00 O ATOM 0 H GLY A 59 -13.478 6.017 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.456 6.511 0.591 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.629 4.970 -0.226 1.00 0.00 H new ATOM 912 N HIS A 60 -11.178 5.523 1.297 1.00 0.00 N ATOM 913 CA HIS A 60 -9.751 5.218 1.596 1.00 0.00 C ATOM 914 C HIS A 60 -9.532 3.711 1.464 1.00 0.00 C ATOM 915 O HIS A 60 -10.458 2.931 1.565 1.00 0.00 O ATOM 916 CB HIS A 60 -9.405 5.668 3.017 1.00 0.00 C ATOM 917 CG HIS A 60 -7.910 5.672 3.195 1.00 0.00 C ATOM 918 ND1 HIS A 60 -7.036 5.833 2.130 1.00 0.00 N ATOM 919 CD2 HIS A 60 -7.119 5.537 4.310 1.00 0.00 C ATOM 920 CE1 HIS A 60 -5.784 5.792 2.623 1.00 0.00 C ATOM 921 NE2 HIS A 60 -5.778 5.613 3.946 1.00 0.00 N ATOM 0 H HIS A 60 -11.775 5.667 2.111 1.00 0.00 H new ATOM 0 HA HIS A 60 -9.108 5.750 0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -9.806 6.665 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -9.866 4.999 3.744 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -7.483 5.394 5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.893 5.892 2.021 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -4.965 5.546 4.558 1.00 0.00 H new ATOM 929 N CYS A 61 -8.323 3.294 1.222 1.00 0.00 N ATOM 930 CA CYS A 61 -8.065 1.837 1.065 1.00 0.00 C ATOM 931 C CYS A 61 -6.979 1.389 2.050 1.00 0.00 C ATOM 932 O CYS A 61 -5.837 1.797 1.959 1.00 0.00 O ATOM 933 CB CYS A 61 -7.600 1.575 -0.382 1.00 0.00 C ATOM 934 SG CYS A 61 -6.602 0.059 -0.493 1.00 0.00 S ATOM 0 H CYS A 61 -7.505 3.896 1.126 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.975 1.274 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.468 1.490 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.016 2.424 -0.738 1.00 0.00 H new ATOM 939 N LYS A 62 -7.315 0.520 2.958 1.00 0.00 N ATOM 940 CA LYS A 62 -6.292 0.010 3.910 1.00 0.00 C ATOM 941 C LYS A 62 -5.484 -1.052 3.167 1.00 0.00 C ATOM 942 O LYS A 62 -5.651 -1.227 1.976 1.00 0.00 O ATOM 943 CB LYS A 62 -6.977 -0.622 5.123 1.00 0.00 C ATOM 944 CG LYS A 62 -6.574 0.133 6.392 1.00 0.00 C ATOM 945 CD LYS A 62 -7.818 0.738 7.050 1.00 0.00 C ATOM 946 CE LYS A 62 -7.508 1.079 8.508 1.00 0.00 C ATOM 947 NZ LYS A 62 -8.511 0.427 9.398 1.00 0.00 N ATOM 0 H LYS A 62 -8.253 0.140 3.083 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.652 0.819 4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -8.059 -0.592 4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.695 -1.671 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.076 -0.544 7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.861 0.920 6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.127 1.635 6.513 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -8.649 0.034 6.999 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.504 0.741 8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.527 2.159 8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.299 0.660 10.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.463 0.770 9.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -8.472 -0.604 9.269 1.00 0.00 H new ATOM 974 N GLY A 64 -2.350 -4.599 3.539 1.00 0.00 N ATOM 975 CA GLY A 64 -1.809 -5.772 4.288 1.00 0.00 C ATOM 976 C GLY A 64 -1.471 -6.871 3.272 1.00 0.00 C ATOM 977 O GLY A 64 -2.233 -7.142 2.377 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.920 -5.487 4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.541 -6.133 5.010 1.00 0.00 H new ATOM 981 N ILE A 65 -0.335 -7.499 3.369 1.00 0.00 N ATOM 982 CA ILE A 65 -0.015 -8.549 2.363 1.00 0.00 C ATOM 983 C ILE A 65 -1.186 -9.546 2.277 1.00 0.00 C ATOM 984 O ILE A 65 -1.801 -9.706 1.241 1.00 0.00 O ATOM 985 CB ILE A 65 1.305 -9.256 2.761 1.00 0.00 C ATOM 986 CG1 ILE A 65 2.377 -9.032 1.678 1.00 0.00 C ATOM 987 CG2 ILE A 65 1.101 -10.765 2.961 1.00 0.00 C ATOM 988 CD1 ILE A 65 1.757 -9.069 0.271 1.00 0.00 C ATOM 0 H ILE A 65 0.373 -7.337 4.085 1.00 0.00 H new ATOM 0 HA ILE A 65 0.123 -8.102 1.379 1.00 0.00 H new ATOM 0 HB ILE A 65 1.634 -8.823 3.706 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.866 -8.071 1.839 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.147 -9.799 1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.048 -11.227 3.239 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.370 -10.932 3.752 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.739 -11.209 2.034 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.536 -8.908 -0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.290 -10.040 0.104 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.005 -8.285 0.184 1.00 0.00 H new ATOM 1000 N GLY A 66 -1.486 -10.225 3.354 1.00 0.00 N ATOM 1001 CA GLY A 66 -2.601 -11.218 3.332 1.00 0.00 C ATOM 1002 C GLY A 66 -3.802 -10.638 2.584 1.00 0.00 C ATOM 1003 O GLY A 66 -4.355 -11.258 1.697 1.00 0.00 O ATOM 0 H GLY A 66 -1.006 -10.134 4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.271 -12.138 2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.888 -11.478 4.351 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.204 -9.450 2.934 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.366 -8.817 2.244 1.00 0.00 C ATOM 1009 C ASP A 67 -5.392 -7.322 2.567 1.00 0.00 C ATOM 1010 O ASP A 67 -4.373 -6.699 2.747 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.675 -9.470 2.697 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.048 -8.975 4.097 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -6.151 -8.822 4.909 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -8.226 -8.760 4.334 1.00 0.00 O ATOM 0 H ASP A 67 -3.778 -8.886 3.670 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.263 -8.958 1.168 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.473 -9.232 1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.568 -10.555 2.702 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.544 -6.733 2.637 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.597 -5.279 2.937 1.00 0.00 C ATOM 1021 C TYR A 68 -7.987 -4.920 3.457 1.00 0.00 C ATOM 1022 O TYR A 68 -8.776 -5.773 3.812 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.338 -4.498 1.651 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.288 -4.986 0.586 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.151 -6.286 0.086 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.305 -4.148 0.097 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.016 -6.755 -0.897 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.177 -4.622 -0.892 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.032 -5.925 -1.390 1.00 0.00 C ATOM 1030 OH TYR A 68 -9.892 -6.392 -2.364 1.00 0.00 O ATOM 0 H TYR A 68 -7.447 -7.188 2.501 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.846 -5.032 3.687 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.479 -3.431 1.823 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.306 -4.635 1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.370 -6.928 0.465 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.414 -3.145 0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.905 -7.759 -1.280 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.961 -3.984 -1.271 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.538 -5.691 -2.593 1.00 0.00 H new ATOM 1040 N THR A 69 -8.288 -3.659 3.482 1.00 0.00 N ATOM 1041 CA THR A 69 -9.616 -3.198 3.946 1.00 0.00 C ATOM 1042 C THR A 69 -9.942 -1.918 3.188 1.00 0.00 C ATOM 1043 O THR A 69 -9.179 -1.489 2.347 1.00 0.00 O ATOM 1044 CB THR A 69 -9.560 -2.920 5.440 1.00 0.00 C ATOM 1045 OG1 THR A 69 -8.208 -2.888 5.869 1.00 0.00 O ATOM 1046 CG2 THR A 69 -10.313 -4.014 6.191 1.00 0.00 C ATOM 0 H THR A 69 -7.655 -2.913 3.194 1.00 0.00 H new ATOM 0 HA THR A 69 -10.380 -3.954 3.764 1.00 0.00 H new ATOM 0 HB THR A 69 -10.024 -1.956 5.646 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.174 -2.707 6.832 1.00 0.00 H new ATOM 0 HG21 THR A 69 -10.273 -3.814 7.262 1.00 0.00 H new ATOM 0 HG22 THR A 69 -11.353 -4.030 5.864 1.00 0.00 H new ATOM 0 HG23 THR A 69 -9.853 -4.980 5.985 1.00 0.00 H new ATOM 1054 N CYS A 70 -11.047 -1.290 3.461 1.00 0.00 N ATOM 1055 CA CYS A 70 -11.356 -0.042 2.743 1.00 0.00 C ATOM 1056 C CYS A 70 -11.957 0.951 3.732 1.00 0.00 C ATOM 1057 O CYS A 70 -12.018 0.708 4.922 1.00 0.00 O ATOM 1058 CB CYS A 70 -12.365 -0.302 1.628 1.00 0.00 C ATOM 1059 SG CYS A 70 -11.497 -0.689 0.092 1.00 0.00 S ATOM 0 H CYS A 70 -11.741 -1.589 4.146 1.00 0.00 H new ATOM 0 HA CYS A 70 -10.441 0.355 2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -13.020 -1.128 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.998 0.574 1.487 1.00 0.00 H new ATOM 1064 N THR A 71 -12.411 2.056 3.241 1.00 0.00 N ATOM 1065 CA THR A 71 -13.031 3.083 4.129 1.00 0.00 C ATOM 1066 C THR A 71 -13.879 4.027 3.278 1.00 0.00 C ATOM 1067 O THR A 71 -13.493 4.405 2.190 1.00 0.00 O ATOM 1068 CB THR A 71 -11.936 3.884 4.834 1.00 0.00 C ATOM 1069 OG1 THR A 71 -10.839 3.033 5.130 1.00 0.00 O ATOM 1070 CG2 THR A 71 -12.489 4.479 6.124 1.00 0.00 C ATOM 0 H THR A 71 -12.383 2.303 2.252 1.00 0.00 H new ATOM 0 HA THR A 71 -13.655 2.592 4.876 1.00 0.00 H new ATOM 0 HB THR A 71 -11.599 4.690 4.182 1.00 0.00 H new ATOM 0 HG1 THR A 71 -11.172 2.153 5.405 1.00 0.00 H new ATOM 0 HG21 THR A 71 -11.708 5.050 6.626 1.00 0.00 H new ATOM 0 HG22 THR A 71 -13.326 5.137 5.892 1.00 0.00 H new ATOM 0 HG23 THR A 71 -12.829 3.676 6.778 1.00 0.00 H new ATOM 1078 N CYS A 72 -15.026 4.420 3.756 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.872 5.345 2.954 1.00 0.00 C ATOM 1080 C CYS A 72 -15.777 6.755 3.539 1.00 0.00 C ATOM 1081 O CYS A 72 -15.719 6.936 4.739 1.00 0.00 O ATOM 1082 CB CYS A 72 -17.330 4.877 2.980 1.00 0.00 C ATOM 1083 SG CYS A 72 -17.503 3.344 2.026 1.00 0.00 S ATOM 0 H CYS A 72 -15.411 4.144 4.659 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.519 5.351 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.650 4.713 4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.977 5.650 2.564 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.754 7.756 2.702 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.657 9.150 3.212 1.00 0.00 C ATOM 1090 C ALA A 73 -17.012 9.601 3.742 1.00 0.00 C ATOM 1091 O ALA A 73 -17.994 8.892 3.652 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.258 10.077 2.074 1.00 0.00 C ATOM 0 H ALA A 73 -15.798 7.667 1.687 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.914 9.184 4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -15.186 11.099 2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.292 9.768 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.009 10.029 1.286 1.00 0.00 H new ATOM 1098 N GLU A 74 -17.081 10.790 4.269 1.00 0.00 N ATOM 1099 CA GLU A 74 -18.352 11.297 4.766 1.00 0.00 C ATOM 1100 C GLU A 74 -19.140 11.806 3.585 1.00 0.00 C ATOM 1101 O GLU A 74 -18.918 12.870 3.041 1.00 0.00 O ATOM 1102 CB GLU A 74 -18.094 12.406 5.755 1.00 0.00 C ATOM 1103 CG GLU A 74 -19.398 13.120 6.011 1.00 0.00 C ATOM 1104 CD GLU A 74 -19.404 13.716 7.418 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.521 13.375 8.188 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -20.291 14.503 7.703 1.00 0.00 O ATOM 0 H GLU A 74 -16.291 11.427 4.370 1.00 0.00 H new ATOM 0 HA GLU A 74 -18.916 10.514 5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -17.693 12.001 6.684 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -17.351 13.100 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -19.540 13.909 5.273 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -20.230 12.425 5.899 1.00 0.00 H new ATOM 1113 N GLY A 75 -20.051 11.010 3.210 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.935 11.316 2.059 1.00 0.00 C ATOM 1115 C GLY A 75 -20.920 10.167 1.080 1.00 0.00 C ATOM 1116 O GLY A 75 -21.116 10.341 -0.103 1.00 0.00 O ATOM 0 H GLY A 75 -20.244 10.115 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.952 11.495 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.602 12.229 1.566 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.637 9.000 1.544 1.00 0.00 N ATOM 1121 CA PHE A 76 -20.565 7.866 0.614 1.00 0.00 C ATOM 1122 C PHE A 76 -21.161 6.616 1.264 1.00 0.00 C ATOM 1123 O PHE A 76 -21.291 6.537 2.469 1.00 0.00 O ATOM 1124 CB PHE A 76 -19.110 7.682 0.277 1.00 0.00 C ATOM 1125 CG PHE A 76 -18.616 8.996 -0.283 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.254 10.048 0.574 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -18.502 9.152 -1.661 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.770 11.249 0.038 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -18.028 10.349 -2.200 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.653 11.398 -1.350 1.00 0.00 C ATOM 0 H PHE A 76 -20.453 8.782 2.523 1.00 0.00 H new ATOM 0 HA PHE A 76 -21.140 8.048 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -18.541 7.403 1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.981 6.880 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.348 9.932 1.644 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -18.782 8.342 -2.318 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.488 12.059 0.694 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -17.950 10.467 -3.271 1.00 0.00 H new ATOM 0 HZ PHE A 76 -17.274 12.320 -1.765 1.00 0.00 H new ATOM 1140 N GLU A 77 -21.544 5.648 0.479 1.00 0.00 N ATOM 1141 CA GLU A 77 -22.155 4.416 1.069 1.00 0.00 C ATOM 1142 C GLU A 77 -21.860 3.205 0.186 1.00 0.00 C ATOM 1143 O GLU A 77 -21.302 3.324 -0.879 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.673 4.597 1.167 1.00 0.00 C ATOM 1145 CG GLU A 77 -24.083 4.695 2.637 1.00 0.00 C ATOM 1146 CD GLU A 77 -25.491 5.287 2.737 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -26.417 4.646 2.268 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -25.619 6.371 3.282 1.00 0.00 O ATOM 0 H GLU A 77 -21.463 5.652 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.730 4.254 2.060 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.977 5.497 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -24.181 3.758 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -24.059 3.708 3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -23.375 5.319 3.182 1.00 0.00 H new ATOM 1155 N GLY A 78 -22.248 2.037 0.621 1.00 0.00 N ATOM 1156 CA GLY A 78 -22.004 0.816 -0.199 1.00 0.00 C ATOM 1157 C GLY A 78 -20.716 0.128 0.250 1.00 0.00 C ATOM 1158 O GLY A 78 -19.932 0.679 0.997 1.00 0.00 O ATOM 0 H GLY A 78 -22.723 1.875 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.845 0.129 -0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.933 1.085 -1.253 1.00 0.00 H new ATOM 1162 N LYS A 79 -20.493 -1.075 -0.205 1.00 0.00 N ATOM 1163 CA LYS A 79 -19.259 -1.807 0.185 1.00 0.00 C ATOM 1164 C LYS A 79 -18.046 -0.965 -0.172 1.00 0.00 C ATOM 1165 O LYS A 79 -17.235 -0.620 0.664 1.00 0.00 O ATOM 1166 CB LYS A 79 -19.209 -3.134 -0.566 1.00 0.00 C ATOM 1167 CG LYS A 79 -18.513 -4.192 0.294 1.00 0.00 C ATOM 1168 CD LYS A 79 -17.029 -3.850 0.447 1.00 0.00 C ATOM 1169 CE LYS A 79 -16.435 -4.675 1.589 1.00 0.00 C ATOM 1170 NZ LYS A 79 -15.076 -4.161 1.919 1.00 0.00 N ATOM 0 H LYS A 79 -21.116 -1.583 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 79 -19.260 -1.999 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -20.219 -3.460 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.675 -3.009 -1.508 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -18.986 -4.243 1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -18.623 -5.175 -0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -16.498 -4.059 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -16.908 -2.786 0.651 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -17.080 -4.618 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -16.378 -5.725 1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -14.672 -4.722 2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -14.463 -4.237 1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -15.143 -3.165 2.210 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.934 -0.630 -1.410 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.791 0.205 -1.868 1.00 0.00 C ATOM 1186 C ASN A 80 -17.225 1.671 -1.870 1.00 0.00 C ATOM 1187 O ASN A 80 -16.709 2.481 -2.609 1.00 0.00 O ATOM 1188 CB ASN A 80 -16.390 -0.211 -3.287 1.00 0.00 C ATOM 1189 CG ASN A 80 -16.620 -1.713 -3.464 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -16.348 -2.490 -2.571 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -17.114 -2.157 -4.588 1.00 0.00 N ATOM 0 H ASN A 80 -18.591 -0.898 -2.143 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.940 0.069 -1.201 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.975 0.346 -4.019 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -15.342 0.031 -3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -17.272 -3.157 -4.716 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -17.342 -1.504 -5.338 1.00 0.00 H new ATOM 1198 N CYS A 81 -18.184 2.023 -1.057 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.644 3.438 -1.045 1.00 0.00 C ATOM 1200 C CYS A 81 -19.305 3.744 -2.395 1.00 0.00 C ATOM 1201 O CYS A 81 -19.520 4.882 -2.757 1.00 0.00 O ATOM 1202 CB CYS A 81 -17.434 4.349 -0.835 1.00 0.00 C ATOM 1203 SG CYS A 81 -16.333 3.611 0.398 1.00 0.00 S ATOM 0 H CYS A 81 -18.663 1.399 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 81 -19.361 3.605 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.902 4.489 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.760 5.335 -0.504 1.00 0.00 H new ATOM 1208 N GLU A 82 -19.615 2.715 -3.139 1.00 0.00 N ATOM 1209 CA GLU A 82 -20.246 2.872 -4.477 1.00 0.00 C ATOM 1210 C GLU A 82 -21.410 3.870 -4.453 1.00 0.00 C ATOM 1211 O GLU A 82 -21.579 4.661 -5.359 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.768 1.502 -4.907 1.00 0.00 C ATOM 1213 CG GLU A 82 -21.027 1.516 -6.401 1.00 0.00 C ATOM 1214 CD GLU A 82 -20.982 0.087 -6.948 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -21.402 -0.811 -6.238 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -20.528 -0.083 -8.067 1.00 0.00 O ATOM 0 H GLU A 82 -19.451 1.747 -2.864 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.502 3.258 -5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -20.042 0.728 -4.659 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.685 1.263 -4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.999 1.964 -6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.280 2.131 -6.903 1.00 0.00 H new ATOM 1223 N PHE A 83 -22.230 3.812 -3.452 1.00 0.00 N ATOM 1224 CA PHE A 83 -23.411 4.726 -3.388 1.00 0.00 C ATOM 1225 C PHE A 83 -23.005 6.117 -2.909 1.00 0.00 C ATOM 1226 O PHE A 83 -23.121 6.442 -1.745 1.00 0.00 O ATOM 1227 CB PHE A 83 -24.454 4.177 -2.413 1.00 0.00 C ATOM 1228 CG PHE A 83 -24.532 2.684 -2.512 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -24.171 2.034 -3.693 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.985 1.952 -1.416 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -24.261 0.644 -3.776 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -25.078 0.566 -1.495 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.715 -0.094 -2.676 1.00 0.00 C ATOM 0 H PHE A 83 -22.139 3.169 -2.666 1.00 0.00 H new ATOM 0 HA PHE A 83 -23.825 4.791 -4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -24.196 4.467 -1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -25.429 4.613 -2.631 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.823 2.605 -4.541 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -25.264 2.461 -0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.981 0.138 -4.688 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -25.430 -0.001 -0.646 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.785 -1.170 -2.738 1.00 0.00 H new ATOM 1243 N SER A 84 -22.564 6.951 -3.802 1.00 0.00 N ATOM 1244 CA SER A 84 -22.190 8.336 -3.400 1.00 0.00 C ATOM 1245 C SER A 84 -23.467 9.088 -3.009 1.00 0.00 C ATOM 1246 O SER A 84 -24.288 9.403 -3.848 1.00 0.00 O ATOM 1247 CB SER A 84 -21.524 9.050 -4.576 1.00 0.00 C ATOM 1248 OG SER A 84 -21.178 8.093 -5.570 1.00 0.00 O ATOM 0 H SER A 84 -22.445 6.737 -4.792 1.00 0.00 H new ATOM 0 HA SER A 84 -21.496 8.306 -2.560 1.00 0.00 H new ATOM 0 HB2 SER A 84 -22.199 9.797 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 84 -20.633 9.579 -4.238 1.00 0.00 H new ATOM 0 HG SER A 84 -20.206 8.086 -5.693 1.00 0.00 H new ATOM 1254 N THR A 85 -23.653 9.369 -1.747 1.00 0.00 N ATOM 1255 CA THR A 85 -24.891 10.087 -1.324 1.00 0.00 C ATOM 1256 C THR A 85 -24.638 11.587 -1.311 1.00 0.00 C ATOM 1257 O THR A 85 -25.511 12.386 -1.588 1.00 0.00 O ATOM 1258 CB THR A 85 -25.293 9.622 0.075 1.00 0.00 C ATOM 1259 OG1 THR A 85 -24.341 10.089 1.020 1.00 0.00 O ATOM 1260 CG2 THR A 85 -25.338 8.097 0.099 1.00 0.00 C ATOM 0 H THR A 85 -23.006 9.134 -0.994 1.00 0.00 H new ATOM 0 HA THR A 85 -25.695 9.867 -2.027 1.00 0.00 H new ATOM 0 HB THR A 85 -26.275 10.020 0.330 1.00 0.00 H new ATOM 0 HG1 THR A 85 -24.599 9.793 1.918 1.00 0.00 H new ATOM 0 HG21 THR A 85 -25.624 7.757 1.094 1.00 0.00 H new ATOM 0 HG22 THR A 85 -26.068 7.743 -0.629 1.00 0.00 H new ATOM 0 HG23 THR A 85 -24.354 7.700 -0.151 1.00 0.00 H new ATOM 1268 N ARG A 86 -23.443 11.952 -0.995 1.00 0.00 N ATOM 1269 CA ARG A 86 -23.057 13.392 -0.946 1.00 0.00 C ATOM 1270 C ARG A 86 -24.220 14.233 -0.416 1.00 0.00 C ATOM 1271 O ARG A 86 -24.338 15.373 -0.833 1.00 0.00 O ATOM 1272 CB ARG A 86 -22.681 13.862 -2.348 1.00 0.00 C ATOM 1273 CG ARG A 86 -21.224 14.326 -2.351 1.00 0.00 C ATOM 1274 CD ARG A 86 -20.518 13.797 -3.601 1.00 0.00 C ATOM 1275 NE ARG A 86 -20.056 14.942 -4.436 1.00 0.00 N ATOM 1276 CZ ARG A 86 -19.168 14.753 -5.376 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -18.653 13.567 -5.563 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -18.788 15.753 -6.125 1.00 0.00 N ATOM 1279 OXT ARG A 86 -24.973 13.722 0.396 1.00 0.00 O ATOM 0 H ARG A 86 -22.691 11.304 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 86 -22.204 13.511 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -22.818 13.052 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -23.335 14.677 -2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -21.179 15.415 -2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -20.716 13.968 -1.455 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -19.669 13.176 -3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -21.197 13.166 -4.175 1.00 0.00 H new ATOM 0 HE ARG A 86 -20.434 15.875 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -18.944 12.786 -4.975 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -17.960 13.422 -6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -19.184 16.681 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -18.095 15.606 -6.859 1.00 0.00 H new