USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 413 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 25 THR OG1 : rot -86:sc= -0.307 USER MOD Set 1.2: A 28 GLN : amide:sc= 0.241 K(o=-0.067,f=-4!) USER MOD Single : A 23 THR OG1 : rot -29:sc= 0.0399 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.7) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 90:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.275 X(o=-0.27,f=-0.087) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0742 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -154:sc= -0.481 (180deg=-1.15) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -2.74! K(o=-2.7!,f=-0.97) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 147:sc= -0.624 (180deg=-2.12!) USER MOD Single : A 62 GLN : amide:sc= -0.904 K(o=-0.9,f=-5.6!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 ASN : amide:sc= -4.13! C(o=-4.1!,f=-3.6!) USER MOD Single : A 68 THR OG1 : rot 76:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.572 -6.601 -9.917 1.00 0.00 N ATOM 302 CA THR A 23 9.744 -5.416 -10.105 1.00 0.00 C ATOM 303 C THR A 23 8.343 -5.631 -9.544 1.00 0.00 C ATOM 304 O THR A 23 8.039 -6.691 -8.997 1.00 0.00 O ATOM 305 CB THR A 23 9.637 -5.036 -11.593 1.00 0.00 C ATOM 306 OG1 THR A 23 9.031 -6.105 -12.329 1.00 0.00 O ATOM 307 CG2 THR A 23 11.009 -4.728 -12.174 1.00 0.00 C ATOM 0 HA THR A 23 10.228 -4.602 -9.565 1.00 0.00 H new ATOM 0 HB THR A 23 9.018 -4.143 -11.673 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.229 -6.958 -11.889 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.907 -4.462 -13.226 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.455 -3.895 -11.631 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.649 -5.606 -12.082 1.00 0.00 H new ATOM 315 N ILE A 24 7.494 -4.618 -9.684 1.00 0.00 N ATOM 316 CA ILE A 24 6.124 -4.698 -9.192 1.00 0.00 C ATOM 317 C ILE A 24 5.123 -4.607 -10.339 1.00 0.00 C ATOM 318 O ILE A 24 5.426 -4.065 -11.402 1.00 0.00 O ATOM 319 CB ILE A 24 5.825 -3.580 -8.175 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.863 -3.593 -7.051 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.421 -3.740 -7.610 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.823 -2.358 -6.178 1.00 0.00 C ATOM 0 H ILE A 24 7.730 -3.733 -10.133 1.00 0.00 H new ATOM 0 HA ILE A 24 6.021 -5.664 -8.698 1.00 0.00 H new ATOM 0 HB ILE A 24 5.882 -2.619 -8.686 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.702 -4.473 -6.429 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.858 -3.688 -7.487 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.224 -2.943 -6.893 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.694 -3.686 -8.421 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.337 -4.706 -7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.585 -2.436 -5.403 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.014 -1.475 -6.788 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.841 -2.272 -5.713 1.00 0.00 H new ATOM 334 N THR A 25 3.926 -5.141 -10.116 1.00 0.00 N ATOM 335 CA THR A 25 2.878 -5.121 -11.129 1.00 0.00 C ATOM 336 C THR A 25 1.770 -4.143 -10.755 1.00 0.00 C ATOM 337 O THR A 25 1.551 -3.834 -9.583 1.00 0.00 O ATOM 338 CB THR A 25 2.266 -6.519 -11.332 1.00 0.00 C ATOM 339 OG1 THR A 25 1.834 -7.053 -10.076 1.00 0.00 O ATOM 340 CG2 THR A 25 3.274 -7.464 -11.970 1.00 0.00 C ATOM 0 H THR A 25 3.658 -5.593 -9.242 1.00 0.00 H new ATOM 0 HA THR A 25 3.345 -4.798 -12.060 1.00 0.00 H new ATOM 0 HB THR A 25 1.409 -6.422 -11.999 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.585 -7.503 -9.636 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.819 -8.445 -12.103 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.579 -7.070 -12.940 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.148 -7.554 -11.324 1.00 0.00 H new ATOM 348 N PRO A 26 1.053 -3.643 -11.772 1.00 0.00 N ATOM 349 CA PRO A 26 -0.046 -2.693 -11.574 1.00 0.00 C ATOM 350 C PRO A 26 -1.257 -3.338 -10.909 1.00 0.00 C ATOM 351 O PRO A 26 -2.176 -2.647 -10.470 1.00 0.00 O ATOM 352 CB PRO A 26 -0.391 -2.249 -12.998 1.00 0.00 C ATOM 353 CG PRO A 26 0.050 -3.377 -13.864 1.00 0.00 C ATOM 354 CD PRO A 26 1.260 -3.966 -13.194 1.00 0.00 C ATOM 0 HA PRO A 26 0.237 -1.873 -10.914 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.459 -2.061 -13.106 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.123 -1.324 -13.260 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.740 -4.121 -13.967 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.291 -3.027 -14.868 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.326 -5.042 -13.356 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.183 -3.529 -13.575 1.00 0.00 H new ATOM 362 N GLU A 27 -1.250 -4.665 -10.837 1.00 0.00 N ATOM 363 CA GLU A 27 -2.349 -5.402 -10.225 1.00 0.00 C ATOM 364 C GLU A 27 -2.028 -5.754 -8.775 1.00 0.00 C ATOM 365 O GLU A 27 -2.904 -6.171 -8.019 1.00 0.00 O ATOM 366 CB GLU A 27 -2.641 -6.678 -11.018 1.00 0.00 C ATOM 367 CG GLU A 27 -2.932 -6.428 -12.488 1.00 0.00 C ATOM 368 CD GLU A 27 -3.566 -7.626 -13.169 1.00 0.00 C ATOM 369 OE1 GLU A 27 -4.756 -7.896 -12.904 1.00 0.00 O ATOM 370 OE2 GLU A 27 -2.873 -8.292 -13.966 1.00 0.00 O ATOM 0 H GLU A 27 -0.496 -5.251 -11.195 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.232 -4.764 -10.239 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.787 -7.351 -10.935 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.494 -7.188 -10.569 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.595 -5.568 -12.582 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.004 -6.173 -13.000 1.00 0.00 H new ATOM 377 N GLN A 28 -0.766 -5.581 -8.397 1.00 0.00 N ATOM 378 CA GLN A 28 -0.329 -5.881 -7.038 1.00 0.00 C ATOM 379 C GLN A 28 -0.293 -4.617 -6.186 1.00 0.00 C ATOM 380 O GLN A 28 -0.722 -4.621 -5.032 1.00 0.00 O ATOM 381 CB GLN A 28 1.053 -6.536 -7.058 1.00 0.00 C ATOM 382 CG GLN A 28 1.030 -7.992 -7.494 1.00 0.00 C ATOM 383 CD GLN A 28 2.417 -8.600 -7.575 1.00 0.00 C ATOM 384 OE1 GLN A 28 3.218 -8.235 -8.436 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.708 -9.532 -6.674 1.00 0.00 N ATOM 0 H GLN A 28 -0.029 -5.235 -9.011 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.046 -6.574 -6.597 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.702 -5.974 -7.730 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.491 -6.470 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.426 -8.568 -6.793 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.547 -8.068 -8.468 1.00 0.00 H new ATOM 0 HE21 GLN A 28 2.013 -9.804 -5.978 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.626 -9.976 -6.678 1.00 0.00 H new ATOM 394 N LEU A 29 0.222 -3.536 -6.762 1.00 0.00 N ATOM 395 CA LEU A 29 0.314 -2.263 -6.055 1.00 0.00 C ATOM 396 C LEU A 29 -0.984 -1.955 -5.316 1.00 0.00 C ATOM 397 O LEU A 29 -0.985 -1.752 -4.103 1.00 0.00 O ATOM 398 CB LEU A 29 0.635 -1.134 -7.037 1.00 0.00 C ATOM 399 CG LEU A 29 2.117 -0.912 -7.342 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.288 -0.242 -8.697 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.768 -0.079 -6.247 1.00 0.00 C ATOM 0 H LEU A 29 0.582 -3.516 -7.716 1.00 0.00 H new ATOM 0 HA LEU A 29 1.118 -2.340 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.118 -1.337 -7.975 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.223 -0.206 -6.640 1.00 0.00 H new ATOM 0 HG LEU A 29 2.611 -1.883 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.349 -0.092 -8.897 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.858 -0.876 -9.473 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.780 0.722 -8.693 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.822 0.069 -6.481 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.271 0.889 -6.182 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.677 -0.598 -5.293 1.00 0.00 H new ATOM 413 N GLU A 30 -2.088 -1.924 -6.057 1.00 0.00 N ATOM 414 CA GLU A 30 -3.393 -1.643 -5.470 1.00 0.00 C ATOM 415 C GLU A 30 -3.487 -2.208 -4.056 1.00 0.00 C ATOM 416 O GLU A 30 -3.744 -1.477 -3.099 1.00 0.00 O ATOM 417 CB GLU A 30 -4.506 -2.229 -6.341 1.00 0.00 C ATOM 418 CG GLU A 30 -4.284 -2.025 -7.831 1.00 0.00 C ATOM 419 CD GLU A 30 -5.580 -2.026 -8.618 1.00 0.00 C ATOM 420 OE1 GLU A 30 -6.413 -1.124 -8.390 1.00 0.00 O ATOM 421 OE2 GLU A 30 -5.761 -2.928 -9.463 1.00 0.00 O ATOM 0 H GLU A 30 -2.104 -2.090 -7.063 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.514 -0.561 -5.419 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.591 -3.296 -6.138 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.455 -1.774 -6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.766 -1.079 -7.992 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.633 -2.813 -8.209 1.00 0.00 H new ATOM 428 N ILE A 31 -3.278 -3.515 -3.933 1.00 0.00 N ATOM 429 CA ILE A 31 -3.339 -4.179 -2.637 1.00 0.00 C ATOM 430 C ILE A 31 -2.385 -3.528 -1.640 1.00 0.00 C ATOM 431 O ILE A 31 -2.727 -3.335 -0.473 1.00 0.00 O ATOM 432 CB ILE A 31 -2.998 -5.676 -2.754 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.881 -6.341 -3.812 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.165 -6.365 -1.408 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.222 -7.518 -4.496 1.00 0.00 C ATOM 0 H ILE A 31 -3.065 -4.134 -4.715 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.363 -4.075 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.957 -5.773 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.807 -6.675 -3.343 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.154 -5.600 -4.564 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.920 -7.422 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.498 -5.905 -0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.197 -6.262 -1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.905 -7.940 -5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.311 -7.186 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.974 -8.278 -3.755 1.00 0.00 H new ATOM 447 N LEU A 32 -1.189 -3.191 -2.109 1.00 0.00 N ATOM 448 CA LEU A 32 -0.185 -2.559 -1.260 1.00 0.00 C ATOM 449 C LEU A 32 -0.651 -1.182 -0.798 1.00 0.00 C ATOM 450 O LEU A 32 -0.583 -0.858 0.388 1.00 0.00 O ATOM 451 CB LEU A 32 1.142 -2.436 -2.011 1.00 0.00 C ATOM 452 CG LEU A 32 1.682 -3.723 -2.635 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.896 -3.427 -3.502 1.00 0.00 C ATOM 454 CD2 LEU A 32 2.030 -4.736 -1.554 1.00 0.00 C ATOM 0 H LEU A 32 -0.891 -3.345 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.041 -3.187 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.022 -1.695 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.892 -2.048 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 32 0.905 -4.151 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.267 -4.355 -3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.615 -2.739 -4.299 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.678 -2.975 -2.891 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.413 -5.645 -2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.790 -4.317 -0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.137 -4.972 -0.975 1.00 0.00 H new ATOM 466 N TYR A 33 -1.126 -0.377 -1.741 1.00 0.00 N ATOM 467 CA TYR A 33 -1.603 0.966 -1.431 1.00 0.00 C ATOM 468 C TYR A 33 -2.749 0.918 -0.426 1.00 0.00 C ATOM 469 O TYR A 33 -2.763 1.665 0.551 1.00 0.00 O ATOM 470 CB TYR A 33 -2.058 1.675 -2.708 1.00 0.00 C ATOM 471 CG TYR A 33 -0.925 2.303 -3.488 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.128 3.291 -2.922 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.652 1.910 -4.793 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.907 3.867 -3.631 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.382 2.480 -5.509 1.00 0.00 C ATOM 476 CZ TYR A 33 1.159 3.459 -4.924 1.00 0.00 C ATOM 477 OH TYR A 33 2.189 4.030 -5.635 1.00 0.00 O ATOM 0 H TYR A 33 -1.191 -0.631 -2.727 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.779 1.524 -0.988 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.575 0.959 -3.347 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.780 2.448 -2.447 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.322 3.614 -1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.259 1.146 -5.255 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.516 4.633 -3.175 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.582 2.161 -6.521 1.00 0.00 H new ATOM 0 HH TYR A 33 2.232 3.629 -6.528 1.00 0.00 H new ATOM 487 N GLN A 34 -3.709 0.033 -0.675 1.00 0.00 N ATOM 488 CA GLN A 34 -4.860 -0.114 0.207 1.00 0.00 C ATOM 489 C GLN A 34 -4.418 -0.453 1.627 1.00 0.00 C ATOM 490 O GLN A 34 -5.000 0.027 2.601 1.00 0.00 O ATOM 491 CB GLN A 34 -5.799 -1.200 -0.320 1.00 0.00 C ATOM 492 CG GLN A 34 -6.841 -0.681 -1.298 1.00 0.00 C ATOM 493 CD GLN A 34 -7.492 0.606 -0.830 1.00 0.00 C ATOM 494 OE1 GLN A 34 -8.348 0.595 0.055 1.00 0.00 O ATOM 495 NE2 GLN A 34 -7.089 1.723 -1.422 1.00 0.00 N ATOM 0 H GLN A 34 -3.712 -0.593 -1.480 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.392 0.837 0.229 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.208 -1.974 -0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.306 -1.671 0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.372 -0.515 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.609 -1.441 -1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.377 1.685 -2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.492 2.619 -1.148 1.00 0.00 H new ATOM 504 N LYS A 35 -3.387 -1.282 1.738 1.00 0.00 N ATOM 505 CA LYS A 35 -2.865 -1.686 3.038 1.00 0.00 C ATOM 506 C LYS A 35 -2.078 -0.551 3.685 1.00 0.00 C ATOM 507 O LYS A 35 -2.024 -0.438 4.910 1.00 0.00 O ATOM 508 CB LYS A 35 -1.973 -2.921 2.892 1.00 0.00 C ATOM 509 CG LYS A 35 -2.701 -4.136 2.346 1.00 0.00 C ATOM 510 CD LYS A 35 -3.418 -4.898 3.448 1.00 0.00 C ATOM 511 CE LYS A 35 -4.452 -5.858 2.881 1.00 0.00 C ATOM 512 NZ LYS A 35 -5.438 -6.285 3.912 1.00 0.00 N ATOM 0 H LYS A 35 -2.895 -1.688 0.942 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.711 -1.931 3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.139 -2.681 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.548 -3.169 3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.422 -3.821 1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.989 -4.796 1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.691 -5.453 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.905 -4.193 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.976 -5.380 2.054 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.949 -6.735 2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.125 -6.939 3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.941 -6.764 4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.937 -5.451 4.282 1.00 0.00 H new ATOM 526 N TYR A 36 -1.469 0.289 2.854 1.00 0.00 N ATOM 527 CA TYR A 36 -0.684 1.415 3.346 1.00 0.00 C ATOM 528 C TYR A 36 -1.592 2.535 3.846 1.00 0.00 C ATOM 529 O TYR A 36 -1.401 3.062 4.943 1.00 0.00 O ATOM 530 CB TYR A 36 0.235 1.943 2.243 1.00 0.00 C ATOM 531 CG TYR A 36 0.992 3.192 2.632 1.00 0.00 C ATOM 532 CD1 TYR A 36 0.402 4.446 2.530 1.00 0.00 C ATOM 533 CD2 TYR A 36 2.298 3.119 3.100 1.00 0.00 C ATOM 534 CE1 TYR A 36 1.091 5.591 2.884 1.00 0.00 C ATOM 535 CE2 TYR A 36 2.994 4.258 3.458 1.00 0.00 C ATOM 536 CZ TYR A 36 2.386 5.491 3.348 1.00 0.00 C ATOM 537 OH TYR A 36 3.076 6.628 3.701 1.00 0.00 O ATOM 0 H TYR A 36 -1.504 0.211 1.838 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.076 1.065 4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.949 1.165 1.973 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.361 2.151 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.612 4.527 2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.778 2.155 3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.618 6.558 2.798 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.008 4.183 3.822 1.00 0.00 H new ATOM 0 HH TYR A 36 2.924 6.822 4.649 1.00 0.00 H new ATOM 547 N LEU A 37 -2.580 2.894 3.033 1.00 0.00 N ATOM 548 CA LEU A 37 -3.519 3.951 3.392 1.00 0.00 C ATOM 549 C LEU A 37 -4.130 3.694 4.766 1.00 0.00 C ATOM 550 O LEU A 37 -4.325 4.621 5.554 1.00 0.00 O ATOM 551 CB LEU A 37 -4.626 4.055 2.341 1.00 0.00 C ATOM 552 CG LEU A 37 -4.172 4.380 0.918 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.261 4.029 -0.084 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.791 5.849 0.802 1.00 0.00 C ATOM 0 H LEU A 37 -2.751 2.469 2.122 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.971 4.892 3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.170 3.111 2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.331 4.822 2.660 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.292 3.778 0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.919 4.267 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.485 2.964 -0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.160 4.603 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.470 6.062 -0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.653 6.469 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.976 6.069 1.492 1.00 0.00 H new ATOM 566 N LEU A 38 -4.427 2.431 5.049 1.00 0.00 N ATOM 567 CA LEU A 38 -5.013 2.051 6.329 1.00 0.00 C ATOM 568 C LEU A 38 -3.928 1.808 7.374 1.00 0.00 C ATOM 569 O LEU A 38 -4.134 2.047 8.564 1.00 0.00 O ATOM 570 CB LEU A 38 -5.871 0.795 6.167 1.00 0.00 C ATOM 571 CG LEU A 38 -5.130 -0.540 6.253 1.00 0.00 C ATOM 572 CD1 LEU A 38 -5.076 -1.029 7.691 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.795 -1.577 5.359 1.00 0.00 C ATOM 0 H LEU A 38 -4.272 1.652 4.409 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.643 2.872 6.670 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.646 0.807 6.933 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.376 0.846 5.202 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.108 -0.390 5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.545 -1.980 7.732 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.554 -0.295 8.305 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.090 -1.163 8.068 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.255 -2.521 5.432 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.827 -1.724 5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.780 -1.230 4.326 1.00 0.00 H new ATOM 585 N ASP A 39 -2.773 1.333 6.921 1.00 0.00 N ATOM 586 CA ASP A 39 -1.655 1.061 7.815 1.00 0.00 C ATOM 587 C ASP A 39 -0.324 1.231 7.089 1.00 0.00 C ATOM 588 O ASP A 39 0.052 0.402 6.260 1.00 0.00 O ATOM 589 CB ASP A 39 -1.762 -0.354 8.385 1.00 0.00 C ATOM 590 CG ASP A 39 -0.406 -0.959 8.693 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.241 -1.470 7.756 1.00 0.00 O ATOM 592 OD2 ASP A 39 0.007 -0.921 9.871 1.00 0.00 O ATOM 0 H ASP A 39 -2.587 1.128 5.939 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.695 1.778 8.635 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.362 -0.331 9.295 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.287 -0.991 7.673 1.00 0.00 H new ATOM 597 N SER A 40 0.383 2.311 7.404 1.00 0.00 N ATOM 598 CA SER A 40 1.670 2.592 6.778 1.00 0.00 C ATOM 599 C SER A 40 2.815 2.346 7.755 1.00 0.00 C ATOM 600 O SER A 40 3.970 2.656 7.466 1.00 0.00 O ATOM 601 CB SER A 40 1.713 4.038 6.279 1.00 0.00 C ATOM 602 OG SER A 40 1.323 4.941 7.299 1.00 0.00 O ATOM 0 H SER A 40 0.087 3.006 8.089 1.00 0.00 H new ATOM 0 HA SER A 40 1.788 1.918 5.930 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.721 4.280 5.941 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.053 4.149 5.419 1.00 0.00 H new ATOM 0 HG SER A 40 1.360 5.858 6.956 1.00 0.00 H new ATOM 608 N ASN A 41 2.485 1.785 8.914 1.00 0.00 N ATOM 609 CA ASN A 41 3.486 1.496 9.936 1.00 0.00 C ATOM 610 C ASN A 41 3.362 0.057 10.427 1.00 0.00 C ATOM 611 O ASN A 41 3.382 -0.219 11.627 1.00 0.00 O ATOM 612 CB ASN A 41 3.337 2.464 11.112 1.00 0.00 C ATOM 613 CG ASN A 41 4.179 3.713 10.943 1.00 0.00 C ATOM 614 OD1 ASN A 41 3.676 4.833 11.043 1.00 0.00 O ATOM 615 ND2 ASN A 41 5.468 3.528 10.684 1.00 0.00 N ATOM 0 H ASN A 41 1.533 1.522 9.169 1.00 0.00 H new ATOM 0 HA ASN A 41 4.473 1.625 9.491 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.289 2.747 11.216 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.623 1.958 12.034 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.084 4.332 10.559 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.843 2.582 10.610 1.00 0.00 H new ATOM 622 N PRO A 42 3.231 -0.882 9.479 1.00 0.00 N ATOM 623 CA PRO A 42 3.102 -2.309 9.791 1.00 0.00 C ATOM 624 C PRO A 42 4.396 -2.902 10.338 1.00 0.00 C ATOM 625 O PRO A 42 5.478 -2.349 10.138 1.00 0.00 O ATOM 626 CB PRO A 42 2.755 -2.938 8.440 1.00 0.00 C ATOM 627 CG PRO A 42 3.317 -1.998 7.429 1.00 0.00 C ATOM 628 CD PRO A 42 3.198 -0.625 8.030 1.00 0.00 C ATOM 0 HA PRO A 42 2.356 -2.491 10.565 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.192 -3.932 8.342 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.677 -3.050 8.321 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.357 -2.239 7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.768 -2.062 6.489 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.018 0.022 7.718 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.272 -0.134 7.730 1.00 0.00 H new ATOM 636 N THR A 43 4.279 -4.031 11.030 1.00 0.00 N ATOM 637 CA THR A 43 5.439 -4.698 11.606 1.00 0.00 C ATOM 638 C THR A 43 5.873 -5.883 10.750 1.00 0.00 C ATOM 639 O THR A 43 5.082 -6.427 9.980 1.00 0.00 O ATOM 640 CB THR A 43 5.151 -5.191 13.037 1.00 0.00 C ATOM 641 OG1 THR A 43 6.313 -5.829 13.579 1.00 0.00 O ATOM 642 CG2 THR A 43 3.981 -6.163 13.048 1.00 0.00 C ATOM 0 H THR A 43 3.392 -4.503 11.205 1.00 0.00 H new ATOM 0 HA THR A 43 6.243 -3.962 11.638 1.00 0.00 H new ATOM 0 HB THR A 43 4.892 -4.328 13.650 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.122 -6.138 14.489 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.796 -6.498 14.069 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.091 -5.666 12.662 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.217 -7.023 12.421 1.00 0.00 H new ATOM 650 N ARG A 44 7.134 -6.278 10.891 1.00 0.00 N ATOM 651 CA ARG A 44 7.673 -7.399 10.130 1.00 0.00 C ATOM 652 C ARG A 44 6.612 -8.475 9.922 1.00 0.00 C ATOM 653 O ARG A 44 6.490 -9.040 8.835 1.00 0.00 O ATOM 654 CB ARG A 44 8.886 -7.994 10.848 1.00 0.00 C ATOM 655 CG ARG A 44 10.192 -7.287 10.526 1.00 0.00 C ATOM 656 CD ARG A 44 10.844 -7.862 9.278 1.00 0.00 C ATOM 657 NE ARG A 44 11.932 -7.018 8.791 1.00 0.00 N ATOM 658 CZ ARG A 44 12.910 -7.460 8.007 1.00 0.00 C ATOM 659 NH1 ARG A 44 12.935 -8.729 7.624 1.00 0.00 N ATOM 660 NH2 ARG A 44 13.865 -6.631 7.605 1.00 0.00 N ATOM 0 H ARG A 44 7.801 -5.839 11.525 1.00 0.00 H new ATOM 0 HA ARG A 44 7.984 -7.027 9.154 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.717 -7.953 11.924 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.977 -9.046 10.579 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.005 -6.223 10.383 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.875 -7.380 11.370 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.228 -8.859 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.094 -7.974 8.495 1.00 0.00 H new ATOM 0 HE ARG A 44 11.942 -6.036 9.068 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.202 -9.369 7.931 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.687 -9.065 7.022 1.00 0.00 H new ATOM 0 HH21 ARG A 44 13.849 -5.654 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 44 14.615 -6.971 7.003 1.00 0.00 H new ATOM 674 N LYS A 45 5.847 -8.755 10.972 1.00 0.00 N ATOM 675 CA LYS A 45 4.796 -9.763 10.906 1.00 0.00 C ATOM 676 C LYS A 45 3.836 -9.473 9.757 1.00 0.00 C ATOM 677 O LYS A 45 3.594 -10.329 8.907 1.00 0.00 O ATOM 678 CB LYS A 45 4.026 -9.813 12.228 1.00 0.00 C ATOM 679 CG LYS A 45 3.104 -11.014 12.349 1.00 0.00 C ATOM 680 CD LYS A 45 3.888 -12.306 12.504 1.00 0.00 C ATOM 681 CE LYS A 45 2.993 -13.452 12.949 1.00 0.00 C ATOM 682 NZ LYS A 45 2.773 -13.444 14.422 1.00 0.00 N ATOM 0 H LYS A 45 5.936 -8.297 11.879 1.00 0.00 H new ATOM 0 HA LYS A 45 5.265 -10.731 10.729 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.738 -9.827 13.053 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.437 -8.901 12.331 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.445 -10.882 13.207 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.469 -11.077 11.465 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.362 -12.561 11.556 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.687 -12.163 13.232 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.033 -13.382 12.438 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.443 -14.400 12.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.158 -14.240 14.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.687 -13.536 14.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.320 -12.550 14.701 1.00 0.00 H new ATOM 696 N MET A 46 3.292 -8.261 9.737 1.00 0.00 N ATOM 697 CA MET A 46 2.360 -7.858 8.690 1.00 0.00 C ATOM 698 C MET A 46 3.021 -7.930 7.317 1.00 0.00 C ATOM 699 O MET A 46 2.536 -8.619 6.419 1.00 0.00 O ATOM 700 CB MET A 46 1.850 -6.439 8.950 1.00 0.00 C ATOM 701 CG MET A 46 1.142 -6.283 10.285 1.00 0.00 C ATOM 702 SD MET A 46 -0.145 -7.521 10.538 1.00 0.00 S ATOM 703 CE MET A 46 -1.017 -7.426 8.977 1.00 0.00 C ATOM 0 H MET A 46 3.480 -7.540 10.434 1.00 0.00 H new ATOM 0 HA MET A 46 1.516 -8.548 8.704 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.691 -5.747 8.911 1.00 0.00 H new ATOM 0 HB3 MET A 46 1.166 -6.155 8.150 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.873 -6.355 11.090 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.700 -5.288 10.344 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.050 -7.745 9.117 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.001 -6.399 8.613 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.532 -8.077 8.249 1.00 0.00 H new ATOM 713 N LEU A 47 4.130 -7.215 7.161 1.00 0.00 N ATOM 714 CA LEU A 47 4.857 -7.198 5.897 1.00 0.00 C ATOM 715 C LEU A 47 4.910 -8.592 5.280 1.00 0.00 C ATOM 716 O LEU A 47 4.969 -8.739 4.059 1.00 0.00 O ATOM 717 CB LEU A 47 6.276 -6.668 6.109 1.00 0.00 C ATOM 718 CG LEU A 47 6.391 -5.195 6.503 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.836 -4.836 6.813 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.843 -4.303 5.398 1.00 0.00 C ATOM 0 H LEU A 47 4.545 -6.640 7.894 1.00 0.00 H new ATOM 0 HA LEU A 47 4.327 -6.537 5.211 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.755 -7.269 6.882 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.841 -6.823 5.190 1.00 0.00 H new ATOM 0 HG LEU A 47 5.797 -5.032 7.402 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.898 -3.784 7.091 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.195 -5.451 7.638 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.452 -5.015 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.933 -3.258 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.409 -4.469 4.482 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.794 -4.542 5.224 1.00 0.00 H new ATOM 732 N ASP A 48 4.885 -9.611 6.131 1.00 0.00 N ATOM 733 CA ASP A 48 4.927 -10.994 5.670 1.00 0.00 C ATOM 734 C ASP A 48 3.586 -11.408 5.073 1.00 0.00 C ATOM 735 O ASP A 48 3.529 -11.975 3.981 1.00 0.00 O ATOM 736 CB ASP A 48 5.296 -11.928 6.823 1.00 0.00 C ATOM 737 CG ASP A 48 5.793 -13.276 6.340 1.00 0.00 C ATOM 738 OD1 ASP A 48 5.398 -13.691 5.231 1.00 0.00 O ATOM 739 OD2 ASP A 48 6.576 -13.917 7.072 1.00 0.00 O ATOM 0 H ASP A 48 4.836 -9.506 7.144 1.00 0.00 H new ATOM 0 HA ASP A 48 5.689 -11.069 4.894 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.066 -11.458 7.435 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.425 -12.073 7.462 1.00 0.00 H new ATOM 744 N HIS A 49 2.508 -11.121 5.796 1.00 0.00 N ATOM 745 CA HIS A 49 1.166 -11.464 5.338 1.00 0.00 C ATOM 746 C HIS A 49 0.830 -10.730 4.044 1.00 0.00 C ATOM 747 O HIS A 49 0.513 -11.353 3.030 1.00 0.00 O ATOM 748 CB HIS A 49 0.134 -11.125 6.414 1.00 0.00 C ATOM 749 CG HIS A 49 -1.258 -11.554 6.066 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.714 -12.843 6.241 1.00 0.00 N ATOM 751 CD2 HIS A 49 -2.297 -10.856 5.551 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.972 -12.920 5.847 1.00 0.00 C ATOM 753 NE2 HIS A 49 -3.351 -11.727 5.425 1.00 0.00 N ATOM 0 H HIS A 49 2.537 -10.652 6.701 1.00 0.00 H new ATOM 0 HA HIS A 49 1.138 -12.536 5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.428 -11.600 7.350 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.141 -10.049 6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.297 -9.809 5.288 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.587 -13.808 5.866 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -4.276 -11.491 5.064 1.00 0.00 H new ATOM 762 N ILE A 50 0.900 -9.404 4.086 1.00 0.00 N ATOM 763 CA ILE A 50 0.603 -8.586 2.917 1.00 0.00 C ATOM 764 C ILE A 50 1.345 -9.096 1.686 1.00 0.00 C ATOM 765 O ILE A 50 0.752 -9.281 0.624 1.00 0.00 O ATOM 766 CB ILE A 50 0.976 -7.110 3.153 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.195 -6.548 4.342 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.708 -6.289 1.900 1.00 0.00 C ATOM 769 CD1 ILE A 50 0.932 -5.458 5.088 1.00 0.00 C ATOM 0 H ILE A 50 1.160 -8.873 4.917 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.471 -8.658 2.746 1.00 0.00 H new ATOM 0 HB ILE A 50 2.040 -7.051 3.381 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.757 -6.154 3.987 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.033 -7.360 5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.976 -5.248 2.082 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.305 -6.678 1.075 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.350 -6.351 1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.319 -5.107 5.918 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.872 -5.852 5.473 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.137 -4.628 4.411 1.00 0.00 H new ATOM 781 N ALA A 51 2.646 -9.322 1.838 1.00 0.00 N ATOM 782 CA ALA A 51 3.469 -9.814 0.741 1.00 0.00 C ATOM 783 C ALA A 51 3.059 -11.227 0.338 1.00 0.00 C ATOM 784 O ALA A 51 3.368 -11.684 -0.763 1.00 0.00 O ATOM 785 CB ALA A 51 4.940 -9.780 1.127 1.00 0.00 C ATOM 0 H ALA A 51 3.152 -9.172 2.711 1.00 0.00 H new ATOM 0 HA ALA A 51 3.315 -9.160 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.542 -10.150 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.232 -8.756 1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.101 -10.410 2.002 1.00 0.00 H new ATOM 791 N HIS A 52 2.362 -11.915 1.237 1.00 0.00 N ATOM 792 CA HIS A 52 1.909 -13.276 0.974 1.00 0.00 C ATOM 793 C HIS A 52 0.607 -13.272 0.180 1.00 0.00 C ATOM 794 O HIS A 52 0.363 -14.164 -0.633 1.00 0.00 O ATOM 795 CB HIS A 52 1.717 -14.034 2.288 1.00 0.00 C ATOM 796 CG HIS A 52 1.124 -15.398 2.111 1.00 0.00 C ATOM 797 ND1 HIS A 52 1.746 -16.551 2.542 1.00 0.00 N ATOM 798 CD2 HIS A 52 -0.043 -15.790 1.548 1.00 0.00 C ATOM 799 CE1 HIS A 52 0.989 -17.593 2.249 1.00 0.00 C ATOM 800 NE2 HIS A 52 -0.103 -17.158 1.646 1.00 0.00 N ATOM 0 H HIS A 52 2.099 -11.552 2.153 1.00 0.00 H new ATOM 0 HA HIS A 52 2.673 -13.779 0.381 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.681 -14.128 2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.073 -13.449 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.788 -15.146 1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.223 -18.625 2.466 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.867 -17.744 1.308 1.00 0.00 H new ATOM 809 N GLU A 53 -0.225 -12.264 0.422 1.00 0.00 N ATOM 810 CA GLU A 53 -1.503 -12.147 -0.271 1.00 0.00 C ATOM 811 C GLU A 53 -1.322 -11.504 -1.643 1.00 0.00 C ATOM 812 O GLU A 53 -1.999 -11.865 -2.605 1.00 0.00 O ATOM 813 CB GLU A 53 -2.487 -11.324 0.564 1.00 0.00 C ATOM 814 CG GLU A 53 -2.357 -9.825 0.355 1.00 0.00 C ATOM 815 CD GLU A 53 -3.492 -9.046 0.991 1.00 0.00 C ATOM 816 OE1 GLU A 53 -3.623 -9.096 2.232 1.00 0.00 O ATOM 817 OE2 GLU A 53 -4.250 -8.388 0.249 1.00 0.00 O ATOM 0 H GLU A 53 -0.038 -11.518 1.092 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.905 -13.151 -0.410 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.504 -11.630 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.333 -11.550 1.619 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.409 -9.485 0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.329 -9.612 -0.714 1.00 0.00 H new ATOM 824 N VAL A 54 -0.402 -10.547 -1.724 1.00 0.00 N ATOM 825 CA VAL A 54 -0.130 -9.853 -2.978 1.00 0.00 C ATOM 826 C VAL A 54 0.713 -10.715 -3.911 1.00 0.00 C ATOM 827 O VAL A 54 0.664 -10.559 -5.130 1.00 0.00 O ATOM 828 CB VAL A 54 0.597 -8.518 -2.733 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.525 -7.637 -3.971 1.00 0.00 C ATOM 830 CG2 VAL A 54 0.007 -7.804 -1.526 1.00 0.00 C ATOM 0 H VAL A 54 0.167 -10.235 -0.937 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.094 -9.653 -3.446 1.00 0.00 H new ATOM 0 HB VAL A 54 1.646 -8.728 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.044 -6.698 -3.780 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.998 -8.148 -4.810 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.518 -7.433 -4.212 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.533 -6.862 -1.367 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.050 -7.604 -1.702 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.115 -8.433 -0.642 1.00 0.00 H new ATOM 840 N GLY A 55 1.487 -11.626 -3.329 1.00 0.00 N ATOM 841 CA GLY A 55 2.330 -12.500 -4.123 1.00 0.00 C ATOM 842 C GLY A 55 3.569 -11.797 -4.640 1.00 0.00 C ATOM 843 O GLY A 55 4.013 -12.048 -5.762 1.00 0.00 O ATOM 0 H GLY A 55 1.545 -11.774 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.628 -13.358 -3.521 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.756 -12.886 -4.966 1.00 0.00 H new ATOM 847 N LEU A 56 4.130 -10.912 -3.823 1.00 0.00 N ATOM 848 CA LEU A 56 5.325 -10.168 -4.205 1.00 0.00 C ATOM 849 C LEU A 56 6.436 -10.356 -3.176 1.00 0.00 C ATOM 850 O LEU A 56 6.180 -10.405 -1.973 1.00 0.00 O ATOM 851 CB LEU A 56 4.999 -8.681 -4.353 1.00 0.00 C ATOM 852 CG LEU A 56 5.968 -7.863 -5.207 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.956 -8.353 -6.647 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.618 -6.383 -5.142 1.00 0.00 C ATOM 0 H LEU A 56 3.776 -10.692 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 56 5.672 -10.555 -5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.001 -8.589 -4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.960 -8.237 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 56 6.974 -7.996 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.652 -7.759 -7.239 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.256 -9.400 -6.677 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.951 -8.251 -7.058 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.318 -5.816 -5.756 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.605 -6.232 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.680 -6.039 -4.109 1.00 0.00 H new ATOM 866 N LYS A 57 7.670 -10.459 -3.657 1.00 0.00 N ATOM 867 CA LYS A 57 8.821 -10.638 -2.780 1.00 0.00 C ATOM 868 C LYS A 57 8.661 -9.825 -1.500 1.00 0.00 C ATOM 869 O LYS A 57 8.468 -8.610 -1.544 1.00 0.00 O ATOM 870 CB LYS A 57 10.106 -10.227 -3.502 1.00 0.00 C ATOM 871 CG LYS A 57 10.542 -11.209 -4.576 1.00 0.00 C ATOM 872 CD LYS A 57 12.055 -11.263 -4.701 1.00 0.00 C ATOM 873 CE LYS A 57 12.586 -10.112 -5.542 1.00 0.00 C ATOM 874 NZ LYS A 57 14.058 -9.945 -5.387 1.00 0.00 N ATOM 0 H LYS A 57 7.899 -10.422 -4.650 1.00 0.00 H new ATOM 0 HA LYS A 57 8.883 -11.693 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.960 -9.247 -3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.907 -10.123 -2.770 1.00 0.00 H new ATOM 0 HG2 LYS A 57 10.160 -12.202 -4.339 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.107 -10.920 -5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 57 12.505 -11.228 -3.709 1.00 0.00 H new ATOM 0 HD3 LYS A 57 12.350 -12.211 -5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.349 -10.289 -6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 57 12.083 -9.189 -5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.381 -9.151 -5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 14.282 -9.751 -4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 14.540 -10.817 -5.687 1.00 0.00 H new ATOM 888 N LYS A 58 8.745 -10.502 -0.360 1.00 0.00 N ATOM 889 CA LYS A 58 8.613 -9.842 0.934 1.00 0.00 C ATOM 890 C LYS A 58 9.423 -8.551 0.971 1.00 0.00 C ATOM 891 O LYS A 58 8.894 -7.484 1.285 1.00 0.00 O ATOM 892 CB LYS A 58 9.072 -10.777 2.055 1.00 0.00 C ATOM 893 CG LYS A 58 8.355 -10.543 3.374 1.00 0.00 C ATOM 894 CD LYS A 58 8.838 -9.273 4.053 1.00 0.00 C ATOM 895 CE LYS A 58 10.079 -9.527 4.894 1.00 0.00 C ATOM 896 NZ LYS A 58 11.316 -9.545 4.066 1.00 0.00 N ATOM 0 H LYS A 58 8.904 -11.508 -0.306 1.00 0.00 H new ATOM 0 HA LYS A 58 7.562 -9.595 1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.914 -11.809 1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.144 -10.650 2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.281 -10.477 3.199 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.519 -11.395 4.034 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.057 -8.517 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.045 -8.873 4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 58 10.165 -8.754 5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.976 -10.479 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 12.111 -9.168 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.527 -10.522 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.175 -8.958 3.219 1.00 0.00 H new ATOM 910 N ARG A 59 10.708 -8.654 0.648 1.00 0.00 N ATOM 911 CA ARG A 59 11.591 -7.493 0.645 1.00 0.00 C ATOM 912 C ARG A 59 10.998 -6.362 -0.191 1.00 0.00 C ATOM 913 O ARG A 59 10.879 -5.229 0.275 1.00 0.00 O ATOM 914 CB ARG A 59 12.969 -7.875 0.101 1.00 0.00 C ATOM 915 CG ARG A 59 14.023 -6.799 0.304 1.00 0.00 C ATOM 916 CD ARG A 59 14.517 -6.766 1.741 1.00 0.00 C ATOM 917 NE ARG A 59 15.588 -5.792 1.930 1.00 0.00 N ATOM 918 CZ ARG A 59 16.804 -5.927 1.412 1.00 0.00 C ATOM 919 NH1 ARG A 59 17.101 -6.990 0.677 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.726 -4.997 1.628 1.00 0.00 N ATOM 0 H ARG A 59 11.161 -9.529 0.385 1.00 0.00 H new ATOM 0 HA ARG A 59 11.697 -7.146 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.300 -8.793 0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.883 -8.091 -0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.863 -6.980 -0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.608 -5.827 0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.686 -6.524 2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 59 14.874 -7.756 2.024 1.00 0.00 H new ATOM 0 HE ARG A 59 15.392 -4.963 2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 59 16.395 -7.707 0.508 1.00 0.00 H new ATOM 0 HH12 ARG A 59 18.035 -7.091 0.281 1.00 0.00 H new ATOM 0 HH21 ARG A 59 17.501 -4.178 2.192 1.00 0.00 H new ATOM 0 HH22 ARG A 59 18.659 -5.102 1.230 1.00 0.00 H new ATOM 934 N VAL A 60 10.630 -6.678 -1.428 1.00 0.00 N ATOM 935 CA VAL A 60 10.049 -5.689 -2.329 1.00 0.00 C ATOM 936 C VAL A 60 8.827 -5.027 -1.704 1.00 0.00 C ATOM 937 O VAL A 60 8.585 -3.836 -1.899 1.00 0.00 O ATOM 938 CB VAL A 60 9.645 -6.324 -3.673 1.00 0.00 C ATOM 939 CG1 VAL A 60 9.005 -5.285 -4.582 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.851 -6.962 -4.345 1.00 0.00 C ATOM 0 H VAL A 60 10.724 -7.611 -1.830 1.00 0.00 H new ATOM 0 HA VAL A 60 10.815 -4.934 -2.508 1.00 0.00 H new ATOM 0 HB VAL A 60 8.910 -7.106 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.726 -5.751 -5.527 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.115 -4.879 -4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.715 -4.480 -4.770 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.547 -7.406 -5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.611 -6.202 -4.527 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.261 -7.737 -3.697 1.00 0.00 H new ATOM 950 N VAL A 61 8.058 -5.807 -0.950 1.00 0.00 N ATOM 951 CA VAL A 61 6.861 -5.296 -0.294 1.00 0.00 C ATOM 952 C VAL A 61 7.217 -4.498 0.956 1.00 0.00 C ATOM 953 O VAL A 61 6.539 -3.531 1.300 1.00 0.00 O ATOM 954 CB VAL A 61 5.903 -6.438 0.095 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.696 -5.892 0.842 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.470 -7.213 -1.140 1.00 0.00 C ATOM 0 H VAL A 61 8.243 -6.795 -0.779 1.00 0.00 H new ATOM 0 HA VAL A 61 6.363 -4.642 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 61 6.432 -7.122 0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.031 -6.713 1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.028 -5.385 1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.163 -5.186 0.205 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.794 -8.016 -0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.959 -6.542 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.347 -7.637 -1.629 1.00 0.00 H new ATOM 966 N GLN A 62 8.285 -4.912 1.631 1.00 0.00 N ATOM 967 CA GLN A 62 8.731 -4.235 2.843 1.00 0.00 C ATOM 968 C GLN A 62 9.305 -2.860 2.519 1.00 0.00 C ATOM 969 O GLN A 62 8.882 -1.851 3.084 1.00 0.00 O ATOM 970 CB GLN A 62 9.779 -5.081 3.568 1.00 0.00 C ATOM 971 CG GLN A 62 10.673 -4.276 4.497 1.00 0.00 C ATOM 972 CD GLN A 62 11.659 -5.144 5.255 1.00 0.00 C ATOM 973 OE1 GLN A 62 11.797 -5.028 6.473 1.00 0.00 O ATOM 974 NE2 GLN A 62 12.351 -6.020 4.536 1.00 0.00 N ATOM 0 H GLN A 62 8.857 -5.712 1.359 1.00 0.00 H new ATOM 0 HA GLN A 62 7.867 -4.103 3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.273 -5.855 4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.399 -5.588 2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.220 -3.534 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.053 -3.730 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 62 12.204 -6.082 3.529 1.00 0.00 H new ATOM 0 HE22 GLN A 62 13.029 -6.631 4.991 1.00 0.00 H new ATOM 983 N VAL A 63 10.270 -2.827 1.606 1.00 0.00 N ATOM 984 CA VAL A 63 10.902 -1.575 1.206 1.00 0.00 C ATOM 985 C VAL A 63 9.889 -0.624 0.580 1.00 0.00 C ATOM 986 O VAL A 63 9.893 0.575 0.859 1.00 0.00 O ATOM 987 CB VAL A 63 12.048 -1.819 0.206 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.651 -0.498 -0.247 1.00 0.00 C ATOM 989 CG2 VAL A 63 13.110 -2.717 0.822 1.00 0.00 C ATOM 0 H VAL A 63 10.632 -3.653 1.129 1.00 0.00 H new ATOM 0 HA VAL A 63 11.310 -1.123 2.110 1.00 0.00 H new ATOM 0 HB VAL A 63 11.642 -2.325 -0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.459 -0.690 -0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.883 0.106 -0.730 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.044 0.038 0.617 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.912 -2.879 0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.515 -2.242 1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.665 -3.675 1.091 1.00 0.00 H new ATOM 999 N TRP A 64 9.022 -1.167 -0.268 1.00 0.00 N ATOM 1000 CA TRP A 64 8.001 -0.366 -0.934 1.00 0.00 C ATOM 1001 C TRP A 64 7.280 0.536 0.062 1.00 0.00 C ATOM 1002 O TRP A 64 6.782 1.602 -0.299 1.00 0.00 O ATOM 1003 CB TRP A 64 6.994 -1.273 -1.643 1.00 0.00 C ATOM 1004 CG TRP A 64 5.955 -0.517 -2.416 1.00 0.00 C ATOM 1005 CD1 TRP A 64 5.997 -0.190 -3.741 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.723 0.006 -1.910 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.864 0.505 -4.089 1.00 0.00 N ATOM 1008 CE2 TRP A 64 4.067 0.638 -2.984 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.109 0.001 -0.655 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.829 1.259 -2.838 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 2.880 0.618 -0.511 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.250 1.239 -1.598 1.00 0.00 C ATOM 0 H TRP A 64 9.006 -2.158 -0.510 1.00 0.00 H new ATOM 0 HA TRP A 64 8.495 0.264 -1.674 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.529 -1.938 -2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.500 -1.903 -0.903 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.802 -0.441 -4.416 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.651 0.864 -5.020 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.586 -0.477 0.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.343 1.740 -3.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.398 0.621 0.455 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.289 1.711 -1.454 1.00 0.00 H new ATOM 1023 N PHE A 65 7.227 0.101 1.316 1.00 0.00 N ATOM 1024 CA PHE A 65 6.566 0.869 2.365 1.00 0.00 C ATOM 1025 C PHE A 65 7.478 1.974 2.888 1.00 0.00 C ATOM 1026 O PHE A 65 7.084 3.138 2.956 1.00 0.00 O ATOM 1027 CB PHE A 65 6.149 -0.051 3.515 1.00 0.00 C ATOM 1028 CG PHE A 65 4.767 -0.618 3.358 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.476 -1.492 2.323 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.760 -0.279 4.247 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.205 -2.014 2.176 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.487 -0.799 4.106 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.210 -1.668 3.069 1.00 0.00 C ATOM 0 H PHE A 65 7.634 -0.780 1.631 1.00 0.00 H new ATOM 0 HA PHE A 65 5.676 1.330 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.863 -0.871 3.591 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.201 0.505 4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.251 -1.768 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.972 0.400 5.060 1.00 0.00 H new ATOM 0 HE1 PHE A 65 2.990 -2.692 1.363 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.711 -0.526 4.805 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.217 -2.076 2.957 1.00 0.00 H new ATOM 1043 N GLN A 66 8.700 1.600 3.255 1.00 0.00 N ATOM 1044 CA GLN A 66 9.668 2.559 3.773 1.00 0.00 C ATOM 1045 C GLN A 66 9.948 3.656 2.751 1.00 0.00 C ATOM 1046 O GLN A 66 10.265 4.788 3.112 1.00 0.00 O ATOM 1047 CB GLN A 66 10.970 1.850 4.147 1.00 0.00 C ATOM 1048 CG GLN A 66 11.935 1.694 2.983 1.00 0.00 C ATOM 1049 CD GLN A 66 13.295 1.184 3.415 1.00 0.00 C ATOM 1050 OE1 GLN A 66 14.297 1.894 3.320 1.00 0.00 O ATOM 1051 NE2 GLN A 66 13.338 -0.054 3.895 1.00 0.00 N ATOM 0 H GLN A 66 9.042 0.641 3.203 1.00 0.00 H new ATOM 0 HA GLN A 66 9.244 3.019 4.666 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.462 2.408 4.943 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.735 0.864 4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.509 1.006 2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 66 12.054 2.656 2.484 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.483 -0.607 3.956 1.00 0.00 H new ATOM 0 HE22 GLN A 66 14.226 -0.451 4.202 1.00 0.00 H new ATOM 1060 N ASN A 67 9.829 3.311 1.473 1.00 0.00 N ATOM 1061 CA ASN A 67 10.071 4.267 0.398 1.00 0.00 C ATOM 1062 C ASN A 67 8.898 5.231 0.253 1.00 0.00 C ATOM 1063 O ASN A 67 9.087 6.436 0.082 1.00 0.00 O ATOM 1064 CB ASN A 67 10.306 3.531 -0.923 1.00 0.00 C ATOM 1065 CG ASN A 67 11.740 3.061 -1.076 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.676 3.738 -0.648 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.919 1.897 -1.688 1.00 0.00 N ATOM 0 H ASN A 67 9.567 2.377 1.157 1.00 0.00 H new ATOM 0 HA ASN A 67 10.962 4.842 0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.637 2.672 -0.981 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.052 4.190 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.861 1.530 -1.820 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.114 1.370 -2.027 1.00 0.00 H new ATOM 1074 N THR A 68 7.684 4.693 0.324 1.00 0.00 N ATOM 1075 CA THR A 68 6.480 5.505 0.201 1.00 0.00 C ATOM 1076 C THR A 68 6.432 6.585 1.276 1.00 0.00 C ATOM 1077 O THR A 68 6.267 7.767 0.975 1.00 0.00 O ATOM 1078 CB THR A 68 5.208 4.642 0.300 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.191 3.672 -0.753 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.959 5.507 0.220 1.00 0.00 C ATOM 0 H THR A 68 7.509 3.698 0.466 1.00 0.00 H new ATOM 0 HA THR A 68 6.516 5.976 -0.781 1.00 0.00 H new ATOM 0 HB THR A 68 5.216 4.132 1.263 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.821 2.951 -0.544 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.074 4.875 0.292 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.960 6.225 1.040 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.947 6.042 -0.730 1.00 0.00 H new ATOM 1088 N ARG A 69 6.579 6.171 2.530 1.00 0.00 N ATOM 1089 CA ARG A 69 6.553 7.104 3.650 1.00 0.00 C ATOM 1090 C ARG A 69 7.514 8.265 3.414 1.00 0.00 C ATOM 1091 O ARG A 69 7.160 9.427 3.611 1.00 0.00 O ATOM 1092 CB ARG A 69 6.915 6.384 4.950 1.00 0.00 C ATOM 1093 CG ARG A 69 5.750 5.637 5.579 1.00 0.00 C ATOM 1094 CD ARG A 69 6.075 5.188 6.995 1.00 0.00 C ATOM 1095 NE ARG A 69 6.903 3.986 7.011 1.00 0.00 N ATOM 1096 CZ ARG A 69 8.228 4.005 6.911 1.00 0.00 C ATOM 1097 NH1 ARG A 69 8.870 5.158 6.788 1.00 0.00 N ATOM 1098 NH2 ARG A 69 8.912 2.868 6.934 1.00 0.00 N ATOM 0 H ARG A 69 6.717 5.196 2.796 1.00 0.00 H new ATOM 0 HA ARG A 69 5.542 7.504 3.733 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.723 5.679 4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.296 7.113 5.665 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.870 6.279 5.593 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.501 4.769 4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 69 6.592 5.991 7.520 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.148 4.997 7.537 1.00 0.00 H new ATOM 0 HE ARG A 69 6.439 3.082 7.104 1.00 0.00 H new ATOM 0 HH11 ARG A 69 8.347 6.034 6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 69 9.887 5.170 6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 69 8.421 1.979 7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.929 2.883 6.857 1.00 0.00 H new