USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=10 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= -11.6! C(o=-11!,f=-20!) USER MOD Set 1.2: A 84 SER OG : rot -81:sc= 0.936 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00522 USER MOD Single : A 36 GLN : amide:sc= -2.72 K(o=-2.7,f=-5.4!) USER MOD Single : A 37 THR OG1 : rot 97:sc= -5.27! 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= -2.12! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -8.08! C(o=-8.1!,f=-9.1!) USER MOD Single : A 53 HIS : no HD1:sc= -4.13! C(o=-4.1!,f=-5.4!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0854 F(o=-1.8,f=-0.085) USER MOD Single : A 60 HIS : no HD1:sc= -0.996 K(o=-1,f=-1.7!) 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= -2.53! USER MOD Single : A 71 THR OG1 : rot -28:sc= 0.229! USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -2.09! C(o=-2.1!,f=-8.9!) USER MOD Single : A 85 THR OG1 : rot -12:sc= -1.87! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.351 3.282 0.202 1.00 0.00 N ATOM 265 CA CYS A 17 6.249 3.156 -0.984 1.00 0.00 C ATOM 266 C CYS A 17 5.505 2.572 -2.179 1.00 0.00 C ATOM 267 O CYS A 17 5.837 2.859 -3.313 1.00 0.00 O ATOM 268 CB CYS A 17 7.455 2.283 -0.667 1.00 0.00 C ATOM 269 SG CYS A 17 8.213 2.840 0.875 1.00 0.00 S ATOM 0 HA CYS A 17 6.591 4.160 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.149 1.240 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.179 2.335 -1.480 1.00 0.00 H new ATOM 274 N LEU A 18 4.499 1.771 -1.961 1.00 0.00 N ATOM 275 CA LEU A 18 3.763 1.215 -3.130 1.00 0.00 C ATOM 276 C LEU A 18 3.444 2.364 -4.077 1.00 0.00 C ATOM 277 O LEU A 18 3.280 2.194 -5.269 1.00 0.00 O ATOM 278 CB LEU A 18 2.476 0.531 -2.669 1.00 0.00 C ATOM 279 CG LEU A 18 2.427 -0.885 -3.245 1.00 0.00 C ATOM 280 CD1 LEU A 18 2.526 -1.905 -2.109 1.00 0.00 C ATOM 281 CD2 LEU A 18 1.109 -1.082 -3.994 1.00 0.00 C ATOM 0 H LEU A 18 4.160 1.482 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 18 4.374 0.469 -3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.438 0.495 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.608 1.101 -2.999 1.00 0.00 H new ATOM 0 HG LEU A 18 3.262 -1.027 -3.931 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.491 -2.913 -2.521 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.465 -1.764 -1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.692 -1.765 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.072 -2.091 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.275 -0.939 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.039 -0.357 -4.805 1.00 0.00 H new ATOM 327 N ALA A 21 6.241 6.923 -2.600 1.00 0.00 N ATOM 328 CA ALA A 21 7.056 7.054 -1.352 1.00 0.00 C ATOM 329 C ALA A 21 8.427 6.417 -1.553 1.00 0.00 C ATOM 330 O ALA A 21 9.442 6.955 -1.155 1.00 0.00 O ATOM 331 CB ALA A 21 6.338 6.389 -0.176 1.00 0.00 C ATOM 0 HA ALA A 21 7.186 8.113 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.943 6.492 0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.372 6.869 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.187 5.331 -0.393 1.00 0.00 H new ATOM 337 N CYS A 22 8.462 5.290 -2.184 1.00 0.00 N ATOM 338 CA CYS A 22 9.766 4.613 -2.444 1.00 0.00 C ATOM 339 C CYS A 22 9.667 3.814 -3.746 1.00 0.00 C ATOM 340 O CYS A 22 8.598 3.642 -4.298 1.00 0.00 O ATOM 341 CB CYS A 22 10.154 3.688 -1.284 1.00 0.00 C ATOM 342 SG CYS A 22 9.459 4.308 0.273 1.00 0.00 S ATOM 0 H CYS A 22 7.642 4.798 -2.537 1.00 0.00 H new ATOM 0 HA CYS A 22 10.542 5.373 -2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.790 2.679 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 22 11.239 3.626 -1.207 1.00 0.00 H new ATOM 347 N SER A 23 10.774 3.341 -4.254 1.00 0.00 N ATOM 348 CA SER A 23 10.741 2.573 -5.535 1.00 0.00 C ATOM 349 C SER A 23 10.430 1.098 -5.268 1.00 0.00 C ATOM 350 O SER A 23 10.883 0.228 -5.987 1.00 0.00 O ATOM 351 CB SER A 23 12.102 2.684 -6.226 1.00 0.00 C ATOM 352 OG SER A 23 12.702 3.927 -5.886 1.00 0.00 O ATOM 0 H SER A 23 11.699 3.453 -3.839 1.00 0.00 H new ATOM 0 HA SER A 23 9.961 2.988 -6.174 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.747 1.860 -5.919 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.981 2.609 -7.307 1.00 0.00 H new ATOM 0 HG SER A 23 13.575 4.000 -6.326 1.00 0.00 H new ATOM 358 N LEU A 24 9.661 0.809 -4.249 1.00 0.00 N ATOM 359 CA LEU A 24 9.312 -0.611 -3.937 1.00 0.00 C ATOM 360 C LEU A 24 10.452 -1.281 -3.160 1.00 0.00 C ATOM 361 O LEU A 24 10.221 -2.039 -2.239 1.00 0.00 O ATOM 362 CB LEU A 24 9.059 -1.380 -5.237 1.00 0.00 C ATOM 363 CG LEU A 24 7.733 -2.134 -5.136 1.00 0.00 C ATOM 364 CD1 LEU A 24 7.750 -3.040 -3.903 1.00 0.00 C ATOM 365 CD2 LEU A 24 6.585 -1.130 -5.015 1.00 0.00 C ATOM 0 H LEU A 24 9.257 1.500 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 24 8.410 -0.623 -3.325 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.034 -0.690 -6.081 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.874 -2.080 -5.422 1.00 0.00 H new ATOM 0 HG LEU A 24 7.593 -2.742 -6.030 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.804 -3.577 -3.833 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.568 -3.756 -3.989 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.891 -2.434 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.639 -1.666 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.726 -0.522 -4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.571 -0.486 -5.894 1.00 0.00 H new ATOM 411 N ALA A 27 10.767 -0.823 0.590 1.00 0.00 N ATOM 412 CA ALA A 27 9.792 -1.584 1.425 1.00 0.00 C ATOM 413 C ALA A 27 10.387 -2.927 1.838 1.00 0.00 C ATOM 414 O ALA A 27 9.862 -3.973 1.521 1.00 0.00 O ATOM 415 CB ALA A 27 8.490 -1.819 0.643 1.00 0.00 C ATOM 0 HA ALA A 27 9.572 -0.999 2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.788 -2.375 1.264 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.051 -0.859 0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.706 -2.389 -0.260 1.00 0.00 H new ATOM 421 N ARG A 28 11.458 -2.904 2.574 1.00 0.00 N ATOM 422 CA ARG A 28 12.068 -4.170 3.040 1.00 0.00 C ATOM 423 C ARG A 28 12.941 -3.863 4.246 1.00 0.00 C ATOM 424 O ARG A 28 13.961 -3.213 4.140 1.00 0.00 O ATOM 425 CB ARG A 28 12.919 -4.784 1.930 1.00 0.00 C ATOM 426 CG ARG A 28 14.127 -3.883 1.663 1.00 0.00 C ATOM 427 CD ARG A 28 14.724 -4.214 0.305 1.00 0.00 C ATOM 428 NE ARG A 28 16.026 -3.506 0.151 1.00 0.00 N ATOM 429 CZ ARG A 28 16.853 -3.853 -0.798 1.00 0.00 C ATOM 430 NH1 ARG A 28 16.543 -4.822 -1.617 1.00 0.00 N ATOM 431 NH2 ARG A 28 17.991 -3.228 -0.927 1.00 0.00 N ATOM 0 H ARG A 28 11.939 -2.056 2.874 1.00 0.00 H new ATOM 0 HA ARG A 28 11.287 -4.881 3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.251 -5.781 2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.327 -4.897 1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.825 -2.836 1.693 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.875 -4.021 2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.869 -5.290 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.039 -3.915 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 28 16.272 -2.749 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.653 -5.310 -1.516 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.191 -5.091 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.232 -2.471 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.639 -3.497 -1.667 1.00 0.00 H new ATOM 462 N VAL A 30 12.313 -1.823 6.287 1.00 0.00 N ATOM 463 CA VAL A 30 12.035 -0.425 6.703 1.00 0.00 C ATOM 464 C VAL A 30 10.903 -0.444 7.733 1.00 0.00 C ATOM 465 O VAL A 30 10.657 0.527 8.422 1.00 0.00 O ATOM 466 CB VAL A 30 11.636 0.402 5.469 1.00 0.00 C ATOM 467 CG1 VAL A 30 10.647 1.505 5.858 1.00 0.00 C ATOM 468 CG2 VAL A 30 12.891 1.039 4.866 1.00 0.00 C ATOM 0 HA VAL A 30 12.920 0.029 7.149 1.00 0.00 H new ATOM 0 HB VAL A 30 11.160 -0.255 4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.376 2.080 4.972 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.751 1.056 6.287 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.109 2.166 6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 30 12.616 1.627 3.990 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.361 1.687 5.605 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.591 0.257 4.572 1.00 0.00 H new ATOM 478 N PHE A 31 10.209 -1.543 7.836 1.00 0.00 N ATOM 479 CA PHE A 31 9.095 -1.625 8.809 1.00 0.00 C ATOM 480 C PHE A 31 9.276 -2.854 9.700 1.00 0.00 C ATOM 481 O PHE A 31 9.651 -3.917 9.246 1.00 0.00 O ATOM 482 CB PHE A 31 7.713 -1.685 8.108 1.00 0.00 C ATOM 483 CG PHE A 31 7.744 -2.284 6.700 1.00 0.00 C ATOM 484 CD1 PHE A 31 8.713 -1.921 5.744 1.00 0.00 C ATOM 485 CD2 PHE A 31 6.748 -3.202 6.344 1.00 0.00 C ATOM 486 CE1 PHE A 31 8.681 -2.480 4.467 1.00 0.00 C ATOM 487 CE2 PHE A 31 6.721 -3.756 5.062 1.00 0.00 C ATOM 488 CZ PHE A 31 7.688 -3.397 4.124 1.00 0.00 C ATOM 0 H PHE A 31 10.369 -2.387 7.286 1.00 0.00 H new ATOM 0 HA PHE A 31 9.119 -0.719 9.414 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.032 -2.272 8.724 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.304 -0.676 8.052 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.482 -1.208 6.001 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.996 -3.484 7.066 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.429 -2.201 3.740 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.950 -4.464 4.797 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.668 -3.828 3.134 1.00 0.00 H new ATOM 515 N ASP A 33 7.565 -4.882 10.401 1.00 0.00 N ATOM 516 CA ASP A 33 6.847 -6.016 9.759 1.00 0.00 C ATOM 517 C ASP A 33 7.801 -7.185 9.512 1.00 0.00 C ATOM 518 O ASP A 33 8.425 -7.284 8.474 1.00 0.00 O ATOM 519 CB ASP A 33 6.290 -5.533 8.429 1.00 0.00 C ATOM 520 CG ASP A 33 4.810 -5.179 8.590 1.00 0.00 C ATOM 521 OD1 ASP A 33 4.039 -6.072 8.899 1.00 0.00 O ATOM 522 OD2 ASP A 33 4.474 -4.022 8.402 1.00 0.00 O ATOM 0 HA ASP A 33 6.045 -6.357 10.414 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.847 -4.662 8.085 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.409 -6.307 7.671 1.00 0.00 H new ATOM 527 N ALA A 34 7.906 -8.084 10.455 1.00 0.00 N ATOM 528 CA ALA A 34 8.803 -9.254 10.267 1.00 0.00 C ATOM 529 C ALA A 34 8.076 -10.283 9.408 1.00 0.00 C ATOM 530 O ALA A 34 8.679 -11.046 8.680 1.00 0.00 O ATOM 531 CB ALA A 34 9.159 -9.864 11.618 1.00 0.00 C ATOM 0 H ALA A 34 7.409 -8.056 11.345 1.00 0.00 H new ATOM 0 HA ALA A 34 9.725 -8.941 9.778 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.816 -10.720 11.469 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.667 -9.119 12.231 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.249 -10.189 12.122 1.00 0.00 H new ATOM 554 N GLN A 36 5.305 -9.506 7.082 1.00 0.00 N ATOM 555 CA GLN A 36 5.221 -8.944 5.714 1.00 0.00 C ATOM 556 C GLN A 36 6.624 -8.926 5.118 1.00 0.00 C ATOM 557 O GLN A 36 6.800 -9.165 3.953 1.00 0.00 O ATOM 558 CB GLN A 36 4.616 -7.547 5.698 1.00 0.00 C ATOM 559 CG GLN A 36 3.295 -7.527 6.471 1.00 0.00 C ATOM 560 CD GLN A 36 2.740 -6.101 6.492 1.00 0.00 C ATOM 561 OE1 GLN A 36 3.428 -5.164 6.138 1.00 0.00 O ATOM 562 NE2 GLN A 36 1.515 -5.895 6.893 1.00 0.00 N ATOM 0 HA GLN A 36 4.559 -9.572 5.118 1.00 0.00 H new ATOM 0 HB2 GLN A 36 5.314 -6.837 6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.447 -7.229 4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.577 -8.201 6.004 1.00 0.00 H new ATOM 0 HG3 GLN A 36 3.451 -7.883 7.489 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.937 -6.681 7.190 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.136 -4.948 6.909 1.00 0.00 H new ATOM 571 N THR A 37 7.650 -8.691 5.896 1.00 0.00 N ATOM 572 CA THR A 37 9.018 -8.717 5.283 1.00 0.00 C ATOM 573 C THR A 37 9.077 -9.919 4.334 1.00 0.00 C ATOM 574 O THR A 37 9.258 -9.778 3.149 1.00 0.00 O ATOM 575 CB THR A 37 10.096 -8.855 6.359 1.00 0.00 C ATOM 576 OG1 THR A 37 9.494 -9.165 7.601 1.00 0.00 O ATOM 577 CG2 THR A 37 10.869 -7.542 6.480 1.00 0.00 C ATOM 0 H THR A 37 7.608 -8.489 6.895 1.00 0.00 H new ATOM 0 HA THR A 37 9.202 -7.786 4.747 1.00 0.00 H new ATOM 0 HB THR A 37 10.781 -9.656 6.081 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.534 -10.133 7.751 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.637 -7.641 7.247 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.338 -7.307 5.525 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.184 -6.740 6.755 1.00 0.00 H new ATOM 585 N ASP A 38 8.865 -11.091 4.852 1.00 0.00 N ATOM 586 CA ASP A 38 8.845 -12.310 3.993 1.00 0.00 C ATOM 587 C ASP A 38 7.464 -12.447 3.339 1.00 0.00 C ATOM 588 O ASP A 38 7.330 -12.298 2.144 1.00 0.00 O ATOM 589 CB ASP A 38 9.155 -13.509 4.874 1.00 0.00 C ATOM 590 CG ASP A 38 8.656 -14.799 4.217 1.00 0.00 C ATOM 591 OD1 ASP A 38 9.344 -15.300 3.342 1.00 0.00 O ATOM 592 OD2 ASP A 38 7.596 -15.265 4.601 1.00 0.00 O ATOM 0 H ASP A 38 8.703 -11.263 5.844 1.00 0.00 H new ATOM 0 HA ASP A 38 9.589 -12.244 3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 38 10.229 -13.573 5.046 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.683 -13.384 5.848 1.00 0.00 H new ATOM 614 N PHE A 40 5.011 -10.611 2.664 1.00 0.00 N ATOM 615 CA PHE A 40 4.906 -9.587 1.583 1.00 0.00 C ATOM 616 C PHE A 40 5.630 -10.130 0.357 1.00 0.00 C ATOM 617 O PHE A 40 5.064 -10.256 -0.706 1.00 0.00 O ATOM 618 CB PHE A 40 5.580 -8.294 2.063 1.00 0.00 C ATOM 619 CG PHE A 40 5.087 -7.119 1.286 1.00 0.00 C ATOM 620 CD1 PHE A 40 3.894 -6.517 1.667 1.00 0.00 C ATOM 621 CD2 PHE A 40 5.808 -6.640 0.186 1.00 0.00 C ATOM 622 CE1 PHE A 40 3.408 -5.424 0.944 1.00 0.00 C ATOM 623 CE2 PHE A 40 5.331 -5.549 -0.536 1.00 0.00 C ATOM 624 CZ PHE A 40 4.128 -4.937 -0.161 1.00 0.00 C ATOM 0 HA PHE A 40 3.865 -9.376 1.337 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.377 -8.145 3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.661 -8.380 1.954 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.345 -6.892 2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.733 -7.116 -0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.480 -4.954 1.234 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.887 -5.176 -1.383 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.754 -4.092 -0.720 1.00 0.00 H new ATOM 634 N TRP A 41 6.875 -10.481 0.520 1.00 0.00 N ATOM 635 CA TRP A 41 7.652 -11.051 -0.606 1.00 0.00 C ATOM 636 C TRP A 41 7.324 -12.552 -0.763 1.00 0.00 C ATOM 637 O TRP A 41 6.691 -13.144 0.084 1.00 0.00 O ATOM 638 CB TRP A 41 9.136 -10.950 -0.286 1.00 0.00 C ATOM 639 CG TRP A 41 9.580 -9.548 -0.015 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.403 -9.208 1.000 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.289 -8.313 -0.737 1.00 0.00 C ATOM 642 NE1 TRP A 41 10.634 -7.846 0.955 1.00 0.00 N ATOM 643 CE2 TRP A 41 9.971 -7.251 -0.099 1.00 0.00 C ATOM 644 CE3 TRP A 41 8.509 -8.010 -1.866 1.00 0.00 C ATOM 645 CZ2 TRP A 41 9.884 -5.940 -0.567 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.418 -6.691 -2.339 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.106 -5.658 -1.690 1.00 0.00 C ATOM 0 H TRP A 41 7.389 -10.395 1.397 1.00 0.00 H new ATOM 0 HA TRP A 41 7.402 -10.505 -1.516 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.358 -11.570 0.583 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.710 -11.353 -1.120 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.814 -9.890 1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.222 -7.343 1.619 1.00 0.00 H new ATOM 0 HE3 TRP A 41 7.975 -8.799 -2.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.416 -5.147 -0.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.815 -6.472 -3.207 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.034 -4.645 -2.058 1.00 0.00 H new ATOM 658 N SER A 42 7.809 -13.172 -1.820 1.00 0.00 N ATOM 659 CA SER A 42 7.599 -14.638 -2.048 1.00 0.00 C ATOM 660 C SER A 42 6.193 -14.949 -2.544 1.00 0.00 C ATOM 661 O SER A 42 6.014 -15.470 -3.627 1.00 0.00 O ATOM 662 CB SER A 42 7.933 -15.434 -0.776 1.00 0.00 C ATOM 663 OG SER A 42 9.059 -16.263 -1.034 1.00 0.00 O ATOM 0 H SER A 42 8.353 -12.709 -2.548 1.00 0.00 H new ATOM 0 HA SER A 42 8.283 -14.948 -2.838 1.00 0.00 H new ATOM 0 HB2 SER A 42 8.146 -14.754 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.079 -16.041 -0.476 1.00 0.00 H new ATOM 0 HG SER A 42 9.281 -16.774 -0.228 1.00 0.00 H new ATOM 669 N LYS A 43 5.205 -14.619 -1.800 1.00 0.00 N ATOM 670 CA LYS A 43 3.820 -14.874 -2.262 1.00 0.00 C ATOM 671 C LYS A 43 3.270 -13.551 -2.761 1.00 0.00 C ATOM 672 O LYS A 43 2.093 -13.407 -3.026 1.00 0.00 O ATOM 673 CB LYS A 43 2.946 -15.406 -1.119 1.00 0.00 C ATOM 674 CG LYS A 43 3.677 -15.270 0.217 1.00 0.00 C ATOM 675 CD LYS A 43 3.006 -16.173 1.254 1.00 0.00 C ATOM 676 CE LYS A 43 4.025 -17.177 1.794 1.00 0.00 C ATOM 677 NZ LYS A 43 3.965 -18.426 0.983 1.00 0.00 N ATOM 0 H LYS A 43 5.285 -14.180 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 43 3.818 -15.628 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.006 -14.855 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.696 -16.452 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.725 -15.546 0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.656 -14.233 0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.605 -15.572 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.165 -16.700 0.803 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.028 -16.752 1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.815 -17.399 2.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.657 -19.111 1.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.010 -18.833 1.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.186 -18.207 -0.009 1.00 0.00 H new ATOM 691 N TYR A 44 4.131 -12.577 -2.899 1.00 0.00 N ATOM 692 CA TYR A 44 3.672 -11.255 -3.391 1.00 0.00 C ATOM 693 C TYR A 44 3.000 -11.462 -4.744 1.00 0.00 C ATOM 694 O TYR A 44 1.795 -11.466 -4.826 1.00 0.00 O ATOM 695 CB TYR A 44 4.875 -10.315 -3.525 1.00 0.00 C ATOM 696 CG TYR A 44 4.420 -8.871 -3.573 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.087 -8.531 -3.890 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.350 -7.860 -3.303 1.00 0.00 C ATOM 699 CE1 TYR A 44 2.705 -7.185 -3.932 1.00 0.00 C ATOM 700 CE2 TYR A 44 4.960 -6.517 -3.346 1.00 0.00 C ATOM 701 CZ TYR A 44 3.639 -6.180 -3.661 1.00 0.00 C ATOM 702 OH TYR A 44 3.258 -4.854 -3.704 1.00 0.00 O ATOM 0 H TYR A 44 5.128 -12.644 -2.692 1.00 0.00 H new ATOM 0 HA TYR A 44 2.964 -10.807 -2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.553 -10.461 -2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.433 -10.556 -4.430 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.365 -9.306 -4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.371 -8.117 -3.061 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.686 -6.922 -4.174 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.679 -5.739 -3.136 1.00 0.00 H new ATOM 0 HH TYR A 44 4.027 -4.286 -3.490 1.00 0.00 H new ATOM 712 N LYS A 45 3.786 -11.664 -5.782 1.00 0.00 N ATOM 713 CA LYS A 45 3.251 -11.902 -7.171 1.00 0.00 C ATOM 714 C LYS A 45 1.744 -11.641 -7.262 1.00 0.00 C ATOM 715 O LYS A 45 0.981 -12.496 -7.665 1.00 0.00 O ATOM 716 CB LYS A 45 3.530 -13.348 -7.576 1.00 0.00 C ATOM 717 CG LYS A 45 4.929 -13.753 -7.106 1.00 0.00 C ATOM 718 CD LYS A 45 5.427 -14.934 -7.942 1.00 0.00 C ATOM 719 CE LYS A 45 5.978 -16.020 -7.016 1.00 0.00 C ATOM 720 NZ LYS A 45 5.810 -17.356 -7.656 1.00 0.00 N ATOM 0 H LYS A 45 4.804 -11.674 -5.723 1.00 0.00 H new ATOM 0 HA LYS A 45 3.753 -11.206 -7.843 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.783 -14.009 -7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.454 -13.454 -8.658 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.614 -12.911 -7.202 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.905 -14.025 -6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.613 -15.335 -8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.202 -14.603 -8.633 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.032 -15.835 -6.809 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.456 -15.996 -6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.185 -18.093 -7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.800 -17.532 -7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.327 -17.376 -8.558 1.00 0.00 H new ATOM 734 N ASP A 46 1.308 -10.472 -6.886 1.00 0.00 N ATOM 735 CA ASP A 46 -0.152 -10.170 -6.948 1.00 0.00 C ATOM 736 C ASP A 46 -0.372 -8.657 -7.039 1.00 0.00 C ATOM 737 O ASP A 46 -1.487 -8.184 -6.935 1.00 0.00 O ATOM 738 CB ASP A 46 -0.837 -10.699 -5.681 1.00 0.00 C ATOM 739 CG ASP A 46 -2.166 -11.359 -6.057 1.00 0.00 C ATOM 740 OD1 ASP A 46 -3.031 -10.661 -6.560 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.294 -12.552 -5.837 1.00 0.00 O ATOM 0 H ASP A 46 1.896 -9.714 -6.539 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.576 -10.651 -7.830 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.191 -11.419 -5.179 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.010 -9.882 -4.980 1.00 0.00 H new ATOM 746 N GLY A 47 0.672 -7.891 -7.221 1.00 0.00 N ATOM 747 CA GLY A 47 0.503 -6.411 -7.296 1.00 0.00 C ATOM 748 C GLY A 47 0.530 -5.843 -5.875 1.00 0.00 C ATOM 749 O GLY A 47 1.233 -4.897 -5.597 1.00 0.00 O ATOM 0 H GLY A 47 1.630 -8.225 -7.321 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.299 -5.969 -7.895 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.439 -6.162 -7.785 1.00 0.00 H new ATOM 753 N ASP A 48 -0.236 -6.442 -4.988 1.00 0.00 N ATOM 754 CA ASP A 48 -0.315 -6.012 -3.549 1.00 0.00 C ATOM 755 C ASP A 48 -1.770 -6.116 -3.101 1.00 0.00 C ATOM 756 O ASP A 48 -2.084 -5.996 -1.936 1.00 0.00 O ATOM 757 CB ASP A 48 0.158 -4.567 -3.343 1.00 0.00 C ATOM 758 CG ASP A 48 -0.731 -3.607 -4.139 1.00 0.00 C ATOM 759 OD1 ASP A 48 -0.907 -3.832 -5.324 1.00 0.00 O ATOM 760 OD2 ASP A 48 -1.224 -2.663 -3.547 1.00 0.00 O ATOM 0 H ASP A 48 -0.831 -7.240 -5.211 1.00 0.00 H new ATOM 0 HA ASP A 48 0.339 -6.660 -2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.125 -4.312 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.195 -4.466 -3.663 1.00 0.00 H new ATOM 765 N GLN A 49 -2.657 -6.335 -4.032 1.00 0.00 N ATOM 766 CA GLN A 49 -4.104 -6.443 -3.701 1.00 0.00 C ATOM 767 C GLN A 49 -4.716 -5.058 -3.473 1.00 0.00 C ATOM 768 O GLN A 49 -5.918 -4.892 -3.533 1.00 0.00 O ATOM 769 CB GLN A 49 -4.292 -7.354 -2.507 1.00 0.00 C ATOM 770 CG GLN A 49 -5.065 -8.581 -3.007 1.00 0.00 C ATOM 771 CD GLN A 49 -4.439 -9.865 -2.458 1.00 0.00 C ATOM 772 OE1 GLN A 49 -5.106 -10.670 -1.838 1.00 0.00 O ATOM 773 NE2 GLN A 49 -3.175 -10.100 -2.679 1.00 0.00 N ATOM 0 H GLN A 49 -2.436 -6.445 -5.022 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.633 -6.886 -4.545 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.329 -7.647 -2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.842 -6.846 -1.715 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.107 -8.514 -2.695 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.060 -8.603 -4.097 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.614 -9.425 -3.199 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.748 -10.959 -2.332 1.00 0.00 H new ATOM 782 N CYS A 50 -3.911 -4.049 -3.273 1.00 0.00 N ATOM 783 CA CYS A 50 -4.480 -2.684 -3.117 1.00 0.00 C ATOM 784 C CYS A 50 -4.343 -1.969 -4.464 1.00 0.00 C ATOM 785 O CYS A 50 -5.048 -1.021 -4.749 1.00 0.00 O ATOM 786 CB CYS A 50 -3.732 -1.901 -2.033 1.00 0.00 C ATOM 787 SG CYS A 50 -4.283 -0.174 -2.049 1.00 0.00 S ATOM 0 H CYS A 50 -2.895 -4.111 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.525 -2.749 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.918 -2.345 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.657 -1.953 -2.207 1.00 0.00 H new ATOM 792 N GLU A 51 -3.444 -2.429 -5.305 1.00 0.00 N ATOM 793 CA GLU A 51 -3.270 -1.793 -6.636 1.00 0.00 C ATOM 794 C GLU A 51 -4.599 -1.864 -7.398 1.00 0.00 C ATOM 795 O GLU A 51 -5.372 -2.785 -7.225 1.00 0.00 O ATOM 796 CB GLU A 51 -2.192 -2.551 -7.420 1.00 0.00 C ATOM 797 CG GLU A 51 -2.038 -1.942 -8.815 1.00 0.00 C ATOM 798 CD GLU A 51 -0.662 -2.303 -9.378 1.00 0.00 C ATOM 799 OE1 GLU A 51 0.295 -2.258 -8.622 1.00 0.00 O ATOM 800 OE2 GLU A 51 -0.588 -2.616 -10.554 1.00 0.00 O ATOM 0 H GLU A 51 -2.826 -3.219 -5.119 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.968 -0.752 -6.516 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.242 -2.505 -6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.462 -3.604 -7.501 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.822 -2.314 -9.475 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -2.150 -0.859 -8.765 1.00 0.00 H new ATOM 807 N GLY A 52 -4.872 -0.905 -8.237 1.00 0.00 N ATOM 808 CA GLY A 52 -6.152 -0.927 -9.003 1.00 0.00 C ATOM 809 C GLY A 52 -7.140 0.051 -8.367 1.00 0.00 C ATOM 810 O GLY A 52 -8.070 0.511 -9.000 1.00 0.00 O ATOM 0 H GLY A 52 -4.266 -0.107 -8.427 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.971 -0.654 -10.043 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.570 -1.934 -9.006 1.00 0.00 H new ATOM 814 N HIS A 53 -6.943 0.370 -7.118 1.00 0.00 N ATOM 815 CA HIS A 53 -7.866 1.317 -6.431 1.00 0.00 C ATOM 816 C HIS A 53 -9.239 0.662 -6.244 1.00 0.00 C ATOM 817 O HIS A 53 -10.238 1.181 -6.701 1.00 0.00 O ATOM 818 CB HIS A 53 -8.014 2.589 -7.268 1.00 0.00 C ATOM 819 CG HIS A 53 -8.755 3.627 -6.470 1.00 0.00 C ATOM 820 ND1 HIS A 53 -9.320 3.346 -5.236 1.00 0.00 N ATOM 821 CD2 HIS A 53 -9.033 4.949 -6.717 1.00 0.00 C ATOM 822 CE1 HIS A 53 -9.903 4.473 -4.790 1.00 0.00 C ATOM 823 NE2 HIS A 53 -9.758 5.481 -5.654 1.00 0.00 N ATOM 0 H HIS A 53 -6.180 0.015 -6.542 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.455 1.572 -5.454 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.032 2.966 -7.554 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -8.552 2.370 -8.190 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -8.735 5.493 -7.601 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -10.425 4.553 -3.848 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.104 6.436 -5.556 1.00 0.00 H new ATOM 831 N PRO A 54 -9.245 -0.456 -5.562 1.00 0.00 N ATOM 832 CA PRO A 54 -10.486 -1.203 -5.281 1.00 0.00 C ATOM 833 C PRO A 54 -11.488 -0.311 -4.547 1.00 0.00 C ATOM 834 O PRO A 54 -12.684 -0.408 -4.737 1.00 0.00 O ATOM 835 CB PRO A 54 -10.046 -2.352 -4.367 1.00 0.00 C ATOM 836 CG PRO A 54 -8.500 -2.323 -4.280 1.00 0.00 C ATOM 837 CD PRO A 54 -8.018 -1.066 -5.017 1.00 0.00 C ATOM 0 HA PRO A 54 -10.972 -1.552 -6.192 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.486 -2.242 -3.376 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.388 -3.308 -4.763 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.175 -2.305 -3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -8.074 -3.219 -4.732 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.504 -0.383 -4.340 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -7.315 -1.318 -5.811 1.00 0.00 H new ATOM 845 N CYS A 55 -11.000 0.551 -3.704 1.00 0.00 N ATOM 846 CA CYS A 55 -11.913 1.456 -2.938 1.00 0.00 C ATOM 847 C CYS A 55 -12.425 2.559 -3.868 1.00 0.00 C ATOM 848 O CYS A 55 -11.883 2.789 -4.931 1.00 0.00 O ATOM 849 CB CYS A 55 -11.172 2.108 -1.755 1.00 0.00 C ATOM 850 SG CYS A 55 -9.751 1.104 -1.237 1.00 0.00 S ATOM 0 H CYS A 55 -10.006 0.672 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 55 -12.743 0.865 -2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.833 3.104 -2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.858 2.232 -0.917 1.00 0.00 H new ATOM 855 N LEU A 56 -13.463 3.247 -3.474 1.00 0.00 N ATOM 856 CA LEU A 56 -14.006 4.337 -4.329 1.00 0.00 C ATOM 857 C LEU A 56 -14.527 5.470 -3.460 1.00 0.00 C ATOM 858 O LEU A 56 -14.410 5.460 -2.252 1.00 0.00 O ATOM 859 CB LEU A 56 -15.179 3.824 -5.157 1.00 0.00 C ATOM 860 CG LEU A 56 -14.735 3.334 -6.534 1.00 0.00 C ATOM 861 CD1 LEU A 56 -15.968 3.274 -7.432 1.00 0.00 C ATOM 862 CD2 LEU A 56 -13.719 4.304 -7.144 1.00 0.00 C ATOM 0 H LEU A 56 -13.958 3.099 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.202 4.685 -4.978 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -15.671 3.011 -4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.915 4.619 -5.275 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.269 2.353 -6.443 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -15.679 2.926 -8.424 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -16.697 2.585 -7.004 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -16.410 4.267 -7.510 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.413 3.941 -8.125 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -14.174 5.289 -7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.847 4.373 -6.494 1.00 0.00 H new ATOM 874 N ASN A 57 -15.114 6.444 -4.088 1.00 0.00 N ATOM 875 CA ASN A 57 -15.660 7.602 -3.342 1.00 0.00 C ATOM 876 C ASN A 57 -14.667 8.017 -2.270 1.00 0.00 C ATOM 877 O ASN A 57 -14.942 7.976 -1.093 1.00 0.00 O ATOM 878 CB ASN A 57 -17.017 7.247 -2.715 1.00 0.00 C ATOM 879 CG ASN A 57 -18.117 7.265 -3.783 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.242 7.610 -3.497 1.00 0.00 O ATOM 881 ND2 ASN A 57 -17.848 6.904 -5.003 1.00 0.00 N ATOM 0 H ASN A 57 -15.240 6.487 -5.099 1.00 0.00 H new ATOM 0 HA ASN A 57 -15.816 8.434 -4.029 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -16.965 6.261 -2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.257 7.957 -1.924 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.582 6.913 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -16.903 6.612 -5.252 1.00 0.00 H new ATOM 888 N GLN A 58 -13.512 8.447 -2.686 1.00 0.00 N ATOM 889 CA GLN A 58 -12.502 8.915 -1.709 1.00 0.00 C ATOM 890 C GLN A 58 -12.299 7.856 -0.629 1.00 0.00 C ATOM 891 O GLN A 58 -12.027 8.162 0.515 1.00 0.00 O ATOM 892 CB GLN A 58 -13.012 10.209 -1.072 1.00 0.00 C ATOM 893 CG GLN A 58 -13.880 10.989 -2.076 1.00 0.00 C ATOM 894 CD GLN A 58 -12.975 11.713 -3.076 1.00 0.00 C ATOM 895 OE1 GLN A 58 -12.164 11.019 -3.826 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -13.006 12.924 -3.176 1.00 0.00 N flip ATOM 0 H GLN A 58 -13.225 8.494 -3.664 1.00 0.00 H new ATOM 0 HA GLN A 58 -11.550 9.092 -2.210 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -13.593 9.979 -0.179 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.170 10.823 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.549 10.307 -2.601 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -14.507 11.708 -1.549 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.640 13.468 -2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -12.398 13.396 -3.846 1.00 0.00 H new ATOM 905 N GLY A 59 -12.427 6.613 -0.985 1.00 0.00 N ATOM 906 CA GLY A 59 -12.240 5.528 0.021 1.00 0.00 C ATOM 907 C GLY A 59 -10.746 5.240 0.185 1.00 0.00 C ATOM 908 O GLY A 59 -10.000 5.215 -0.774 1.00 0.00 O ATOM 0 H GLY A 59 -12.653 6.297 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -12.672 5.825 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.763 4.626 -0.299 1.00 0.00 H new ATOM 912 N HIS A 60 -10.303 5.023 1.394 1.00 0.00 N ATOM 913 CA HIS A 60 -8.856 4.737 1.620 1.00 0.00 C ATOM 914 C HIS A 60 -8.578 3.273 1.286 1.00 0.00 C ATOM 915 O HIS A 60 -9.432 2.421 1.430 1.00 0.00 O ATOM 916 CB HIS A 60 -8.500 4.999 3.087 1.00 0.00 C ATOM 917 CG HIS A 60 -9.376 6.091 3.633 1.00 0.00 C ATOM 918 ND1 HIS A 60 -9.697 7.218 2.894 1.00 0.00 N ATOM 919 CD2 HIS A 60 -10.011 6.241 4.841 1.00 0.00 C ATOM 920 CE1 HIS A 60 -10.495 7.988 3.655 1.00 0.00 C ATOM 921 NE2 HIS A 60 -10.718 7.439 4.852 1.00 0.00 N ATOM 0 H HIS A 60 -10.880 5.031 2.235 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.253 5.384 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -8.631 4.088 3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -7.451 5.284 3.172 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.968 5.536 5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.906 8.935 3.337 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -11.285 7.817 5.611 1.00 0.00 H new ATOM 929 N CYS A 61 -7.392 2.969 0.837 1.00 0.00 N ATOM 930 CA CYS A 61 -7.079 1.556 0.495 1.00 0.00 C ATOM 931 C CYS A 61 -5.979 1.024 1.412 1.00 0.00 C ATOM 932 O CYS A 61 -4.896 1.570 1.483 1.00 0.00 O ATOM 933 CB CYS A 61 -6.594 1.470 -0.952 1.00 0.00 C ATOM 934 SG CYS A 61 -6.177 -0.251 -1.344 1.00 0.00 S ATOM 0 H CYS A 61 -6.632 3.634 0.693 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.983 0.960 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.368 1.832 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.722 2.109 -1.094 1.00 0.00 H new ATOM 939 N LYS A 62 -6.233 -0.063 2.082 1.00 0.00 N ATOM 940 CA LYS A 62 -5.192 -0.660 2.955 1.00 0.00 C ATOM 941 C LYS A 62 -4.620 -1.848 2.185 1.00 0.00 C ATOM 942 O LYS A 62 -4.886 -1.996 1.008 1.00 0.00 O ATOM 943 CB LYS A 62 -5.818 -1.106 4.283 1.00 0.00 C ATOM 944 CG LYS A 62 -6.334 0.119 5.040 1.00 0.00 C ATOM 945 CD LYS A 62 -6.936 -0.319 6.378 1.00 0.00 C ATOM 946 CE LYS A 62 -6.999 0.883 7.324 1.00 0.00 C ATOM 947 NZ LYS A 62 -7.376 0.426 8.692 1.00 0.00 N ATOM 0 H LYS A 62 -7.121 -0.564 2.061 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.405 0.054 3.198 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -6.635 -1.802 4.096 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.080 -1.635 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -5.520 0.824 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.085 0.637 4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.935 -0.727 6.224 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.332 -1.112 6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.033 1.387 7.352 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.727 1.608 6.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -7.418 1.245 9.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.307 -0.036 8.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.666 -0.250 9.040 1.00 0.00 H new ATOM 974 N GLY A 64 -1.835 -5.690 2.480 1.00 0.00 N ATOM 975 CA GLY A 64 -1.356 -6.851 3.285 1.00 0.00 C ATOM 976 C GLY A 64 -1.460 -8.126 2.439 1.00 0.00 C ATOM 977 O GLY A 64 -2.207 -9.017 2.761 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.324 -6.691 3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.953 -6.952 4.192 1.00 0.00 H new ATOM 981 N ILE A 65 -0.719 -8.182 1.352 1.00 0.00 N ATOM 982 CA ILE A 65 -0.733 -9.358 0.403 1.00 0.00 C ATOM 983 C ILE A 65 -1.987 -10.235 0.533 1.00 0.00 C ATOM 984 O ILE A 65 -2.802 -10.240 -0.358 1.00 0.00 O ATOM 985 CB ILE A 65 0.521 -10.231 0.543 1.00 0.00 C ATOM 986 CG1 ILE A 65 1.164 -10.081 1.931 1.00 0.00 C ATOM 987 CG2 ILE A 65 1.517 -9.814 -0.544 1.00 0.00 C ATOM 988 CD1 ILE A 65 0.695 -11.226 2.832 1.00 0.00 C ATOM 0 H ILE A 65 -0.082 -7.436 1.072 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.745 -8.911 -0.591 1.00 0.00 H new ATOM 0 HB ILE A 65 0.241 -11.278 0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.250 -10.093 1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.890 -9.122 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.418 -10.422 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.066 -9.960 -1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 65 1.776 -8.763 -0.416 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.149 -11.123 3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.390 -11.193 2.927 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.992 -12.179 2.394 1.00 0.00 H new ATOM 1000 N GLY A 66 -2.146 -10.990 1.602 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.357 -11.867 1.742 1.00 0.00 C ATOM 1002 C GLY A 66 -4.551 -11.189 1.066 1.00 0.00 C ATOM 1003 O GLY A 66 -5.374 -11.814 0.429 1.00 0.00 O ATOM 0 H GLY A 66 -1.489 -11.035 2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.171 -12.840 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.573 -12.044 2.796 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.599 -9.895 1.177 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.666 -9.096 0.531 1.00 0.00 C ATOM 1009 C ASP A 67 -5.479 -7.648 0.949 1.00 0.00 C ATOM 1010 O ASP A 67 -4.430 -7.262 1.425 1.00 0.00 O ATOM 1011 CB ASP A 67 -7.059 -9.588 0.925 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.363 -9.185 2.369 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -7.050 -9.959 3.257 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -7.906 -8.111 2.562 1.00 0.00 O ATOM 0 H ASP A 67 -3.922 -9.344 1.705 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.590 -9.199 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.807 -9.165 0.255 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.115 -10.672 0.821 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.472 -6.840 0.785 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.324 -5.423 1.183 1.00 0.00 C ATOM 1021 C TYR A 68 -7.536 -5.032 2.031 1.00 0.00 C ATOM 1022 O TYR A 68 -8.389 -5.849 2.315 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.249 -4.532 -0.057 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.332 -4.930 -1.032 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -7.266 -6.183 -1.644 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.389 -4.059 -1.333 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -8.235 -6.580 -2.549 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -9.371 -4.455 -2.252 1.00 0.00 C ATOM 1029 CZ TYR A 68 -9.294 -5.717 -2.862 1.00 0.00 C ATOM 1030 OH TYR A 68 -10.259 -6.103 -3.770 1.00 0.00 O ATOM 0 H TYR A 68 -7.379 -7.095 0.394 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.406 -5.293 1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.367 -3.486 0.226 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.270 -4.626 -0.527 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.450 -6.850 -1.409 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.446 -3.090 -0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -8.175 -7.553 -3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -10.187 -3.789 -2.491 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.920 -5.386 -3.869 1.00 0.00 H new ATOM 1040 N THR A 69 -7.637 -3.798 2.428 1.00 0.00 N ATOM 1041 CA THR A 69 -8.809 -3.380 3.241 1.00 0.00 C ATOM 1042 C THR A 69 -9.143 -1.929 2.942 1.00 0.00 C ATOM 1043 O THR A 69 -8.428 -1.027 3.317 1.00 0.00 O ATOM 1044 CB THR A 69 -8.495 -3.502 4.711 1.00 0.00 C ATOM 1045 OG1 THR A 69 -7.090 -3.586 4.905 1.00 0.00 O ATOM 1046 CG2 THR A 69 -9.167 -4.745 5.275 1.00 0.00 C ATOM 0 H THR A 69 -6.961 -3.062 2.226 1.00 0.00 H new ATOM 0 HA THR A 69 -9.652 -4.024 2.990 1.00 0.00 H new ATOM 0 HB THR A 69 -8.871 -2.620 5.229 1.00 0.00 H new ATOM 0 HG1 THR A 69 -6.896 -3.663 5.863 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.939 -4.832 6.337 1.00 0.00 H new ATOM 0 HG22 THR A 69 -10.246 -4.668 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 69 -8.798 -5.627 4.752 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.231 -1.693 2.286 1.00 0.00 N ATOM 1055 CA CYS A 70 -10.606 -0.313 1.964 1.00 0.00 C ATOM 1056 C CYS A 70 -11.342 0.303 3.141 1.00 0.00 C ATOM 1057 O CYS A 70 -11.466 -0.277 4.201 1.00 0.00 O ATOM 1058 CB CYS A 70 -11.517 -0.302 0.739 1.00 0.00 C ATOM 1059 SG CYS A 70 -10.548 -0.680 -0.737 1.00 0.00 S ATOM 0 H CYS A 70 -10.880 -2.408 1.958 1.00 0.00 H new ATOM 0 HA CYS A 70 -9.705 0.264 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.315 -1.034 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.992 0.673 0.635 1.00 0.00 H new ATOM 1064 N THR A 71 -11.828 1.476 2.940 1.00 0.00 N ATOM 1065 CA THR A 71 -12.578 2.187 4.018 1.00 0.00 C ATOM 1066 C THR A 71 -13.419 3.304 3.397 1.00 0.00 C ATOM 1067 O THR A 71 -13.010 3.945 2.450 1.00 0.00 O ATOM 1068 CB THR A 71 -11.588 2.790 5.015 1.00 0.00 C ATOM 1069 OG1 THR A 71 -10.610 1.819 5.358 1.00 0.00 O ATOM 1070 CG2 THR A 71 -12.334 3.231 6.269 1.00 0.00 C ATOM 0 H THR A 71 -11.743 1.993 2.065 1.00 0.00 H new ATOM 0 HA THR A 71 -13.230 1.483 4.535 1.00 0.00 H new ATOM 0 HB THR A 71 -11.098 3.653 4.564 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.996 0.922 5.275 1.00 0.00 H new ATOM 0 HG21 THR A 71 -11.628 3.661 6.980 1.00 0.00 H new ATOM 0 HG22 THR A 71 -13.082 3.978 6.004 1.00 0.00 H new ATOM 0 HG23 THR A 71 -12.826 2.370 6.722 1.00 0.00 H new ATOM 1078 N CYS A 72 -14.584 3.550 3.924 1.00 0.00 N ATOM 1079 CA CYS A 72 -15.436 4.634 3.363 1.00 0.00 C ATOM 1080 C CYS A 72 -15.431 5.827 4.333 1.00 0.00 C ATOM 1081 O CYS A 72 -15.563 5.660 5.529 1.00 0.00 O ATOM 1082 CB CYS A 72 -16.866 4.112 3.184 1.00 0.00 C ATOM 1083 SG CYS A 72 -16.885 2.805 1.930 1.00 0.00 S ATOM 0 H CYS A 72 -14.983 3.049 4.718 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.048 4.952 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -17.244 3.727 4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -17.526 4.926 2.885 1.00 0.00 H new ATOM 1088 N ALA A 73 -15.261 7.027 3.835 1.00 0.00 N ATOM 1089 CA ALA A 73 -15.228 8.217 4.737 1.00 0.00 C ATOM 1090 C ALA A 73 -16.576 8.424 5.422 1.00 0.00 C ATOM 1091 O ALA A 73 -17.500 7.650 5.267 1.00 0.00 O ATOM 1092 CB ALA A 73 -14.934 9.467 3.924 1.00 0.00 C ATOM 0 H ALA A 73 -15.144 7.233 2.843 1.00 0.00 H new ATOM 0 HA ALA A 73 -14.455 8.042 5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -14.911 10.334 4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -13.968 9.361 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.712 9.604 3.173 1.00 0.00 H new ATOM 1098 N GLU A 74 -16.691 9.497 6.160 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.943 9.820 6.838 1.00 0.00 C ATOM 1100 C GLU A 74 -18.866 10.487 5.840 1.00 0.00 C ATOM 1101 O GLU A 74 -18.751 11.648 5.503 1.00 0.00 O ATOM 1102 CB GLU A 74 -17.649 10.743 7.992 1.00 0.00 C ATOM 1103 CG GLU A 74 -18.952 11.319 8.488 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.888 11.534 10.001 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -18.059 10.903 10.635 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -19.669 12.327 10.501 1.00 0.00 O ATOM 0 H GLU A 74 -15.939 10.169 6.314 1.00 0.00 H new ATOM 0 HA GLU A 74 -18.422 8.921 7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -17.146 10.200 8.792 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.977 11.542 7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -19.155 12.265 7.986 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.773 10.646 8.243 1.00 0.00 H new ATOM 1113 N GLY A 75 -19.761 9.717 5.376 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.756 10.181 4.368 1.00 0.00 C ATOM 1115 C GLY A 75 -20.623 9.336 3.110 1.00 0.00 C ATOM 1116 O GLY A 75 -21.074 9.704 2.045 1.00 0.00 O ATOM 0 H GLY A 75 -19.867 8.741 5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.765 10.099 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.591 11.233 4.134 1.00 0.00 H new ATOM 1120 N PHE A 76 -19.977 8.221 3.220 1.00 0.00 N ATOM 1121 CA PHE A 76 -19.775 7.363 2.041 1.00 0.00 C ATOM 1122 C PHE A 76 -20.556 6.063 2.225 1.00 0.00 C ATOM 1123 O PHE A 76 -20.987 5.742 3.315 1.00 0.00 O ATOM 1124 CB PHE A 76 -18.287 7.095 1.938 1.00 0.00 C ATOM 1125 CG PHE A 76 -17.607 8.405 1.636 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -17.706 9.487 2.529 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -16.897 8.544 0.451 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.086 10.704 2.221 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -16.272 9.761 0.143 1.00 0.00 C ATOM 1130 CZ PHE A 76 -16.368 10.841 1.029 1.00 0.00 C ATOM 0 H PHE A 76 -19.576 7.865 4.088 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.132 7.839 1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -17.909 6.673 2.869 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.083 6.368 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.259 9.379 3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -16.826 7.713 -0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.162 11.537 2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -15.717 9.865 -0.777 1.00 0.00 H new ATOM 0 HZ PHE A 76 -15.888 11.779 0.792 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.757 5.317 1.179 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.530 4.048 1.330 1.00 0.00 C ATOM 1142 C GLU A 77 -21.250 3.114 0.157 1.00 0.00 C ATOM 1143 O GLU A 77 -20.643 3.494 -0.818 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.026 4.368 1.376 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.560 4.101 2.785 1.00 0.00 C ATOM 1146 CD GLU A 77 -24.656 3.036 2.723 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -25.678 3.301 2.111 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -24.456 1.975 3.290 1.00 0.00 O ATOM 0 H GLU A 77 -20.426 5.523 0.236 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.226 3.557 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.195 5.410 1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -23.562 3.757 0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -22.751 3.768 3.435 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -23.956 5.021 3.215 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.696 1.891 0.245 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.460 0.933 -0.869 1.00 0.00 C ATOM 1157 C GLY A 78 -20.239 0.070 -0.555 1.00 0.00 C ATOM 1158 O GLY A 78 -19.540 0.292 0.414 1.00 0.00 O ATOM 0 H GLY A 78 -22.213 1.515 1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.337 0.302 -1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.304 1.476 -1.801 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.975 -0.912 -1.371 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.801 -1.788 -1.130 1.00 0.00 C ATOM 1164 C LYS A 79 -17.535 -0.946 -1.151 1.00 0.00 C ATOM 1165 O LYS A 79 -16.778 -0.893 -0.201 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.744 -2.842 -2.227 1.00 0.00 C ATOM 1167 CG LYS A 79 -18.232 -4.160 -1.648 1.00 0.00 C ATOM 1168 CD LYS A 79 -16.742 -4.039 -1.332 1.00 0.00 C ATOM 1169 CE LYS A 79 -16.277 -5.298 -0.598 1.00 0.00 C ATOM 1170 NZ LYS A 79 -14.834 -5.536 -0.884 1.00 0.00 N ATOM 0 H LYS A 79 -20.526 -1.144 -2.197 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.887 -2.277 -0.159 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.734 -2.984 -2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -18.089 -2.508 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -18.786 -4.411 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -18.398 -4.970 -2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -16.173 -3.910 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -16.559 -3.157 -0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -16.432 -5.184 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -16.868 -6.157 -0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -14.518 -6.392 -0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -14.699 -5.662 -1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -14.277 -4.720 -0.559 1.00 0.00 H new ATOM 1184 N ASN A 80 -17.321 -0.282 -2.233 1.00 0.00 N ATOM 1185 CA ASN A 80 -16.122 0.590 -2.373 1.00 0.00 C ATOM 1186 C ASN A 80 -16.528 2.040 -2.088 1.00 0.00 C ATOM 1187 O ASN A 80 -15.933 2.971 -2.585 1.00 0.00 O ATOM 1188 CB ASN A 80 -15.581 0.478 -3.800 1.00 0.00 C ATOM 1189 CG ASN A 80 -15.612 -0.985 -4.247 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -15.886 -1.869 -3.459 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -15.341 -1.282 -5.490 1.00 0.00 N ATOM 0 H ASN A 80 -17.933 -0.300 -3.049 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.349 0.280 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.180 1.088 -4.476 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.561 0.861 -3.844 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -15.360 -2.254 -5.798 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -15.111 -0.542 -6.153 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.542 2.239 -1.292 1.00 0.00 N ATOM 1199 CA CYS A 81 -17.979 3.630 -0.984 1.00 0.00 C ATOM 1200 C CYS A 81 -18.650 4.240 -2.222 1.00 0.00 C ATOM 1201 O CYS A 81 -18.962 5.411 -2.256 1.00 0.00 O ATOM 1202 CB CYS A 81 -16.759 4.468 -0.598 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.670 3.491 0.468 1.00 0.00 S ATOM 0 H CYS A 81 -18.085 1.502 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.689 3.617 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.223 4.783 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.075 5.374 -0.081 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.871 3.443 -3.236 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.513 3.938 -4.485 1.00 0.00 C ATOM 1210 C GLU A 82 -20.591 4.987 -4.185 1.00 0.00 C ATOM 1211 O GLU A 82 -20.689 6.000 -4.848 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.160 2.749 -5.195 1.00 0.00 C ATOM 1213 CG GLU A 82 -20.484 3.137 -6.630 1.00 0.00 C ATOM 1214 CD GLU A 82 -21.207 1.983 -7.326 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -20.837 0.845 -7.084 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -22.117 2.256 -8.090 1.00 0.00 O ATOM 0 H GLU A 82 -18.628 2.452 -3.248 1.00 0.00 H new ATOM 0 HA GLU A 82 -18.752 4.405 -5.109 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.487 1.892 -5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.069 2.449 -4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.108 4.030 -6.643 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -19.567 3.381 -7.167 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.414 4.736 -3.211 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.511 5.694 -2.877 1.00 0.00 C ATOM 1225 C PHE A 83 -21.973 6.847 -2.036 1.00 0.00 C ATOM 1226 O PHE A 83 -22.017 6.819 -0.822 1.00 0.00 O ATOM 1227 CB PHE A 83 -23.608 4.978 -2.085 1.00 0.00 C ATOM 1228 CG PHE A 83 -23.811 3.591 -2.620 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.509 3.301 -3.953 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.318 2.599 -1.782 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.710 2.013 -4.446 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.522 1.312 -2.273 1.00 0.00 C ATOM 1233 CZ PHE A 83 -24.218 1.015 -3.608 1.00 0.00 C ATOM 0 H PHE A 83 -21.378 3.903 -2.624 1.00 0.00 H new ATOM 0 HA PHE A 83 -22.920 6.083 -3.810 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -23.335 4.933 -1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.539 5.541 -2.149 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.121 4.073 -4.600 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.552 2.828 -0.753 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.474 1.786 -5.475 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.915 0.543 -1.625 1.00 0.00 H new ATOM 0 HZ PHE A 83 -24.376 0.017 -3.989 1.00 0.00 H new ATOM 1243 N SER A 84 -21.478 7.865 -2.672 1.00 0.00 N ATOM 1244 CA SER A 84 -20.948 9.033 -1.913 1.00 0.00 C ATOM 1245 C SER A 84 -22.119 9.846 -1.361 1.00 0.00 C ATOM 1246 O SER A 84 -22.642 10.724 -2.018 1.00 0.00 O ATOM 1247 CB SER A 84 -20.115 9.917 -2.840 1.00 0.00 C ATOM 1248 OG SER A 84 -20.521 9.701 -4.184 1.00 0.00 O ATOM 0 H SER A 84 -21.416 7.943 -3.687 1.00 0.00 H new ATOM 0 HA SER A 84 -20.322 8.678 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 84 -20.243 10.966 -2.573 1.00 0.00 H new ATOM 0 HB3 SER A 84 -19.056 9.686 -2.726 1.00 0.00 H new ATOM 0 HG SER A 84 -20.088 8.893 -4.531 1.00 0.00 H new ATOM 1254 N THR A 85 -22.537 9.561 -0.160 1.00 0.00 N ATOM 1255 CA THR A 85 -23.676 10.316 0.432 1.00 0.00 C ATOM 1256 C THR A 85 -23.223 11.724 0.800 1.00 0.00 C ATOM 1257 O THR A 85 -24.020 12.605 1.059 1.00 0.00 O ATOM 1258 CB THR A 85 -24.158 9.587 1.677 1.00 0.00 C ATOM 1259 OG1 THR A 85 -23.271 9.843 2.758 1.00 0.00 O ATOM 1260 CG2 THR A 85 -24.181 8.103 1.362 1.00 0.00 C ATOM 0 H THR A 85 -22.139 8.837 0.438 1.00 0.00 H new ATOM 0 HA THR A 85 -24.489 10.384 -0.291 1.00 0.00 H new ATOM 0 HB THR A 85 -25.153 9.930 1.962 1.00 0.00 H new ATOM 0 HG1 THR A 85 -22.453 10.261 2.418 1.00 0.00 H new ATOM 0 HG21 THR A 85 -24.523 7.551 2.237 1.00 0.00 H new ATOM 0 HG22 THR A 85 -24.859 7.918 0.528 1.00 0.00 H new ATOM 0 HG23 THR A 85 -23.178 7.772 1.094 1.00 0.00 H new ATOM 1268 N ARG A 86 -21.945 11.932 0.825 1.00 0.00 N ATOM 1269 CA ARG A 86 -21.406 13.277 1.177 1.00 0.00 C ATOM 1270 C ARG A 86 -22.070 14.342 0.302 1.00 0.00 C ATOM 1271 O ARG A 86 -22.643 15.264 0.858 1.00 0.00 O ATOM 1272 CB ARG A 86 -19.892 13.299 0.947 1.00 0.00 C ATOM 1273 CG ARG A 86 -19.555 12.548 -0.343 1.00 0.00 C ATOM 1274 CD ARG A 86 -18.194 13.014 -0.865 1.00 0.00 C ATOM 1275 NE ARG A 86 -18.283 13.249 -2.333 1.00 0.00 N ATOM 1276 CZ ARG A 86 -17.345 13.916 -2.950 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -16.319 14.376 -2.286 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -17.432 14.122 -4.235 1.00 0.00 N ATOM 1279 OXT ARG A 86 -21.995 14.217 -0.910 1.00 0.00 O ATOM 0 H ARG A 86 -21.239 11.226 0.616 1.00 0.00 H new ATOM 0 HA ARG A 86 -21.617 13.487 2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -19.539 14.328 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -19.379 12.839 1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -19.537 11.474 -0.157 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -20.325 12.728 -1.093 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -17.891 13.929 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -17.433 12.263 -0.651 1.00 0.00 H new ATOM 0 HE ARG A 86 -19.079 12.888 -2.858 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -16.248 14.215 -1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -15.589 14.896 -2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -18.232 13.762 -4.756 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -16.700 14.643 -4.719 1.00 0.00 H new