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 -81:sc= -0.153 USER MOD Set 1.2: A 28 GLN : amide:sc= 1.11 K(o=0.96,f=-2.1) USER MOD Single : A 23 THR OG1 : rot -36:sc= 0.0366 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.684! C(o=-0.68!,f=-0.68!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 110:sc= -0.026 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.057) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.138 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -154:sc= -0.996 (180deg=-1.76) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.773 K(o=-0.77,f=-0.1) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 145:sc= -0.769 (180deg=-2.48!) USER MOD Single : A 62 GLN : amide:sc= -0.4 X(o=-0.4,f=0) USER MOD Single : A 66 GLN : amide:sc= -0.29 X(o=-0.29,f=0) USER MOD Single : A 67 ASN : amide:sc= -2.07! C(o=-2.1!,f=-2.3!) USER MOD Single : A 68 THR OG1 : rot 83:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 301 N THR A 23 10.345 -7.002 -10.057 1.00 0.00 N ATOM 302 CA THR A 23 9.555 -5.820 -10.375 1.00 0.00 C ATOM 303 C THR A 23 8.160 -5.911 -9.768 1.00 0.00 C ATOM 304 O THR A 23 7.796 -6.927 -9.175 1.00 0.00 O ATOM 305 CB THR A 23 9.429 -5.620 -11.897 1.00 0.00 C ATOM 306 OG1 THR A 23 8.754 -6.739 -12.483 1.00 0.00 O ATOM 307 CG2 THR A 23 10.799 -5.456 -12.537 1.00 0.00 C ATOM 0 HA THR A 23 10.079 -4.966 -9.947 1.00 0.00 H new ATOM 0 HB THR A 23 8.852 -4.713 -12.076 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.013 -7.560 -12.014 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.684 -5.316 -13.612 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.299 -4.587 -12.109 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.397 -6.347 -12.349 1.00 0.00 H new ATOM 315 N ILE A 24 7.382 -4.845 -9.921 1.00 0.00 N ATOM 316 CA ILE A 24 6.026 -4.806 -9.389 1.00 0.00 C ATOM 317 C ILE A 24 4.999 -4.678 -10.509 1.00 0.00 C ATOM 318 O ILE A 24 5.301 -4.166 -11.588 1.00 0.00 O ATOM 319 CB ILE A 24 5.840 -3.638 -8.402 1.00 0.00 C ATOM 320 CG1 ILE A 24 6.889 -3.710 -7.290 1.00 0.00 C ATOM 321 CG2 ILE A 24 4.436 -3.658 -7.816 1.00 0.00 C ATOM 322 CD1 ILE A 24 6.706 -2.659 -6.218 1.00 0.00 C ATOM 0 H ILE A 24 7.668 -3.996 -10.409 1.00 0.00 H new ATOM 0 HA ILE A 24 5.869 -5.746 -8.860 1.00 0.00 H new ATOM 0 HB ILE A 24 5.974 -2.700 -8.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.852 -4.697 -6.830 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.881 -3.601 -7.729 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.320 -2.827 -7.121 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.705 -3.564 -8.619 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.276 -4.598 -7.288 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.484 -2.770 -5.463 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.773 -1.667 -6.665 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.728 -2.781 -5.752 1.00 0.00 H new ATOM 334 N THR A 25 3.783 -5.146 -10.247 1.00 0.00 N ATOM 335 CA THR A 25 2.711 -5.084 -11.232 1.00 0.00 C ATOM 336 C THR A 25 1.667 -4.043 -10.843 1.00 0.00 C ATOM 337 O THR A 25 1.491 -3.713 -9.670 1.00 0.00 O ATOM 338 CB THR A 25 2.020 -6.450 -11.398 1.00 0.00 C ATOM 339 OG1 THR A 25 1.646 -6.969 -10.117 1.00 0.00 O ATOM 340 CG2 THR A 25 2.937 -7.438 -12.103 1.00 0.00 C ATOM 0 H THR A 25 3.516 -5.573 -9.360 1.00 0.00 H new ATOM 0 HA THR A 25 3.169 -4.800 -12.180 1.00 0.00 H new ATOM 0 HB THR A 25 1.127 -6.309 -12.007 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.426 -7.382 -9.691 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.427 -8.396 -12.209 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.196 -7.054 -13.090 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.846 -7.574 -11.516 1.00 0.00 H new ATOM 348 N PRO A 26 0.956 -3.513 -11.849 1.00 0.00 N ATOM 349 CA PRO A 26 -0.085 -2.502 -11.637 1.00 0.00 C ATOM 350 C PRO A 26 -1.314 -3.074 -10.939 1.00 0.00 C ATOM 351 O PRO A 26 -2.173 -2.329 -10.468 1.00 0.00 O ATOM 352 CB PRO A 26 -0.437 -2.051 -13.056 1.00 0.00 C ATOM 353 CG PRO A 26 -0.079 -3.210 -13.922 1.00 0.00 C ATOM 354 CD PRO A 26 1.112 -3.859 -13.272 1.00 0.00 C ATOM 0 HA PRO A 26 0.258 -1.693 -10.992 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.495 -1.805 -13.142 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.122 -1.159 -13.338 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.911 -3.910 -14.001 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.159 -2.882 -14.934 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.115 -4.938 -13.425 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.049 -3.477 -13.678 1.00 0.00 H new ATOM 362 N GLU A 27 -1.391 -4.399 -10.876 1.00 0.00 N ATOM 363 CA GLU A 27 -2.516 -5.069 -10.236 1.00 0.00 C ATOM 364 C GLU A 27 -2.181 -5.438 -8.794 1.00 0.00 C ATOM 365 O GLU A 27 -3.074 -5.659 -7.976 1.00 0.00 O ATOM 366 CB GLU A 27 -2.903 -6.326 -11.018 1.00 0.00 C ATOM 367 CG GLU A 27 -3.326 -6.046 -12.450 1.00 0.00 C ATOM 368 CD GLU A 27 -3.409 -7.305 -13.292 1.00 0.00 C ATOM 369 OE1 GLU A 27 -2.364 -7.959 -13.485 1.00 0.00 O ATOM 370 OE2 GLU A 27 -4.520 -7.635 -13.756 1.00 0.00 O ATOM 0 H GLU A 27 -0.688 -5.030 -11.260 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.360 -4.379 -10.230 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.057 -7.014 -11.026 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.719 -6.830 -10.499 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.297 -5.551 -12.448 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.617 -5.355 -12.906 1.00 0.00 H new ATOM 377 N GLN A 28 -0.888 -5.503 -8.491 1.00 0.00 N ATOM 378 CA GLN A 28 -0.435 -5.846 -7.148 1.00 0.00 C ATOM 379 C GLN A 28 -0.367 -4.606 -6.263 1.00 0.00 C ATOM 380 O GLN A 28 -0.799 -4.630 -5.109 1.00 0.00 O ATOM 381 CB GLN A 28 0.936 -6.521 -7.207 1.00 0.00 C ATOM 382 CG GLN A 28 0.872 -8.001 -7.547 1.00 0.00 C ATOM 383 CD GLN A 28 2.245 -8.631 -7.675 1.00 0.00 C ATOM 384 OE1 GLN A 28 3.010 -8.300 -8.582 1.00 0.00 O ATOM 385 NE2 GLN A 28 2.566 -9.544 -6.766 1.00 0.00 N ATOM 0 H GLN A 28 -0.137 -5.323 -9.157 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.155 -6.540 -6.715 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.550 -6.012 -7.950 1.00 0.00 H new ATOM 0 HB3 GLN A 28 1.433 -6.399 -6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.308 -8.523 -6.774 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.328 -8.132 -8.482 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.902 -9.788 -6.032 1.00 0.00 H new ATOM 0 HE22 GLN A 28 3.477 -10.001 -6.802 1.00 0.00 H new ATOM 394 N LEU A 29 0.177 -3.525 -6.809 1.00 0.00 N ATOM 395 CA LEU A 29 0.302 -2.274 -6.069 1.00 0.00 C ATOM 396 C LEU A 29 -0.986 -1.956 -5.317 1.00 0.00 C ATOM 397 O LEU A 29 -0.972 -1.744 -4.104 1.00 0.00 O ATOM 398 CB LEU A 29 0.646 -1.127 -7.021 1.00 0.00 C ATOM 399 CG LEU A 29 2.133 -0.920 -7.312 1.00 0.00 C ATOM 400 CD1 LEU A 29 2.324 -0.258 -8.667 1.00 0.00 C ATOM 401 CD2 LEU A 29 2.781 -0.090 -6.214 1.00 0.00 C ATOM 0 H LEU A 29 0.539 -3.489 -7.762 1.00 0.00 H new ATOM 0 HA LEU A 29 1.107 -2.389 -5.343 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.132 -1.299 -7.966 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.246 -0.203 -6.604 1.00 0.00 H new ATOM 0 HG LEU A 29 2.618 -1.896 -7.336 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.388 -0.119 -8.857 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.896 -0.891 -9.445 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.825 0.711 -8.672 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.839 0.047 -6.438 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.293 0.883 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.676 -0.605 -5.259 1.00 0.00 H new ATOM 413 N GLU A 30 -2.099 -1.926 -6.044 1.00 0.00 N ATOM 414 CA GLU A 30 -3.395 -1.635 -5.444 1.00 0.00 C ATOM 415 C GLU A 30 -3.477 -2.194 -4.026 1.00 0.00 C ATOM 416 O GLU A 30 -3.690 -1.453 -3.067 1.00 0.00 O ATOM 417 CB GLU A 30 -4.521 -2.219 -6.300 1.00 0.00 C ATOM 418 CG GLU A 30 -4.368 -1.933 -7.784 1.00 0.00 C ATOM 419 CD GLU A 30 -4.175 -0.458 -8.078 1.00 0.00 C ATOM 420 OE1 GLU A 30 -5.188 0.255 -8.229 1.00 0.00 O ATOM 421 OE2 GLU A 30 -3.009 -0.017 -8.156 1.00 0.00 O ATOM 0 H GLU A 30 -2.129 -2.100 -7.049 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.509 -0.552 -5.396 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.559 -3.298 -6.149 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.474 -1.815 -5.957 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.516 -2.491 -8.172 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.251 -2.292 -8.312 1.00 0.00 H new ATOM 428 N ILE A 31 -3.306 -3.506 -3.904 1.00 0.00 N ATOM 429 CA ILE A 31 -3.359 -4.165 -2.605 1.00 0.00 C ATOM 430 C ILE A 31 -2.405 -3.506 -1.615 1.00 0.00 C ATOM 431 O ILE A 31 -2.762 -3.260 -0.462 1.00 0.00 O ATOM 432 CB ILE A 31 -3.012 -5.661 -2.718 1.00 0.00 C ATOM 433 CG1 ILE A 31 -3.917 -6.341 -3.747 1.00 0.00 C ATOM 434 CG2 ILE A 31 -3.140 -6.338 -1.362 1.00 0.00 C ATOM 435 CD1 ILE A 31 -3.293 -7.559 -4.390 1.00 0.00 C ATOM 0 H ILE A 31 -3.130 -4.133 -4.689 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.382 -4.065 -2.242 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.979 -5.755 -3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.849 -6.633 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.174 -5.621 -4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.892 -7.395 -1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.457 -5.868 -0.655 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.163 -6.237 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.991 -7.989 -5.108 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -2.376 -7.270 -4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.061 -8.297 -3.622 1.00 0.00 H new ATOM 447 N LEU A 32 -1.191 -3.221 -2.072 1.00 0.00 N ATOM 448 CA LEU A 32 -0.184 -2.588 -1.227 1.00 0.00 C ATOM 449 C LEU A 32 -0.647 -1.209 -0.768 1.00 0.00 C ATOM 450 O LEU A 32 -0.577 -0.882 0.417 1.00 0.00 O ATOM 451 CB LEU A 32 1.141 -2.469 -1.981 1.00 0.00 C ATOM 452 CG LEU A 32 1.647 -3.745 -2.655 1.00 0.00 C ATOM 453 CD1 LEU A 32 2.871 -3.448 -3.509 1.00 0.00 C ATOM 454 CD2 LEU A 32 1.966 -4.807 -1.614 1.00 0.00 C ATOM 0 H LEU A 32 -0.880 -3.418 -3.023 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.039 -3.214 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.034 -1.697 -2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.904 -2.124 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 32 0.860 -4.127 -3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.217 -4.368 -3.981 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.610 -2.721 -4.278 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.664 -3.042 -2.880 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.325 -5.708 -2.112 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.736 -4.435 -0.938 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.066 -5.041 -1.045 1.00 0.00 H new ATOM 466 N TYR A 33 -1.122 -0.405 -1.713 1.00 0.00 N ATOM 467 CA TYR A 33 -1.597 0.939 -1.407 1.00 0.00 C ATOM 468 C TYR A 33 -2.755 0.894 -0.414 1.00 0.00 C ATOM 469 O TYR A 33 -2.790 1.659 0.549 1.00 0.00 O ATOM 470 CB TYR A 33 -2.035 1.652 -2.687 1.00 0.00 C ATOM 471 CG TYR A 33 -0.888 2.252 -3.468 1.00 0.00 C ATOM 472 CD1 TYR A 33 -0.073 3.227 -2.906 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.620 1.845 -4.769 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.975 3.778 -3.616 1.00 0.00 C ATOM 475 CE2 TYR A 33 0.427 2.390 -5.487 1.00 0.00 C ATOM 476 CZ TYR A 33 1.222 3.356 -4.906 1.00 0.00 C ATOM 477 OH TYR A 33 2.265 3.902 -5.618 1.00 0.00 O ATOM 0 H TYR A 33 -1.188 -0.661 -2.698 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.775 1.493 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.566 0.944 -3.324 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.741 2.442 -2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.263 3.560 -1.896 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.241 1.089 -5.227 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.598 4.535 -3.164 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.622 2.062 -6.497 1.00 0.00 H new ATOM 0 HH TYR A 33 2.302 3.494 -6.508 1.00 0.00 H new ATOM 487 N GLN A 34 -3.700 -0.008 -0.658 1.00 0.00 N ATOM 488 CA GLN A 34 -4.860 -0.153 0.214 1.00 0.00 C ATOM 489 C GLN A 34 -4.431 -0.468 1.643 1.00 0.00 C ATOM 490 O GLN A 34 -5.043 0.000 2.604 1.00 0.00 O ATOM 491 CB GLN A 34 -5.782 -1.256 -0.309 1.00 0.00 C ATOM 492 CG GLN A 34 -6.838 -0.756 -1.282 1.00 0.00 C ATOM 493 CD GLN A 34 -7.494 0.530 -0.821 1.00 0.00 C ATOM 494 OE1 GLN A 34 -7.418 1.556 -1.498 1.00 0.00 O ATOM 495 NE2 GLN A 34 -8.143 0.483 0.336 1.00 0.00 N ATOM 0 H GLN A 34 -3.685 -0.649 -1.451 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.401 0.793 0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.179 -2.019 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.276 -1.736 0.536 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.380 -0.596 -2.258 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.601 -1.523 -1.410 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.181 -0.389 0.864 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.604 1.318 0.697 1.00 0.00 H new ATOM 504 N LYS A 35 -3.375 -1.263 1.777 1.00 0.00 N ATOM 505 CA LYS A 35 -2.862 -1.640 3.089 1.00 0.00 C ATOM 506 C LYS A 35 -2.095 -0.486 3.726 1.00 0.00 C ATOM 507 O LYS A 35 -2.084 -0.334 4.947 1.00 0.00 O ATOM 508 CB LYS A 35 -1.954 -2.866 2.971 1.00 0.00 C ATOM 509 CG LYS A 35 -2.653 -4.089 2.401 1.00 0.00 C ATOM 510 CD LYS A 35 -3.352 -4.888 3.488 1.00 0.00 C ATOM 511 CE LYS A 35 -4.284 -5.935 2.898 1.00 0.00 C ATOM 512 NZ LYS A 35 -4.973 -6.724 3.956 1.00 0.00 N ATOM 0 H LYS A 35 -2.857 -1.659 0.992 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.711 -1.884 3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.102 -2.617 2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.558 -3.111 3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.381 -3.777 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.925 -4.722 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.608 -5.375 4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.920 -4.213 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.027 -5.446 2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.715 -6.607 2.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.599 -7.427 3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.265 -7.211 4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.537 -6.086 4.553 1.00 0.00 H new ATOM 526 N TYR A 36 -1.456 0.326 2.891 1.00 0.00 N ATOM 527 CA TYR A 36 -0.686 1.467 3.373 1.00 0.00 C ATOM 528 C TYR A 36 -1.609 2.587 3.842 1.00 0.00 C ATOM 529 O TYR A 36 -1.436 3.134 4.933 1.00 0.00 O ATOM 530 CB TYR A 36 0.242 1.983 2.272 1.00 0.00 C ATOM 531 CG TYR A 36 0.985 3.245 2.650 1.00 0.00 C ATOM 532 CD1 TYR A 36 0.379 4.491 2.536 1.00 0.00 C ATOM 533 CD2 TYR A 36 2.291 3.193 3.118 1.00 0.00 C ATOM 534 CE1 TYR A 36 1.053 5.647 2.879 1.00 0.00 C ATOM 535 CE2 TYR A 36 2.973 4.344 3.465 1.00 0.00 C ATOM 536 CZ TYR A 36 2.349 5.568 3.343 1.00 0.00 C ATOM 537 OH TYR A 36 3.025 6.717 3.686 1.00 0.00 O ATOM 0 H TYR A 36 -1.456 0.215 1.877 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.085 1.137 4.221 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.965 1.206 2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.344 2.172 1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.636 4.556 2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.783 2.236 3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.568 6.607 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.988 4.285 3.829 1.00 0.00 H new ATOM 0 HH TYR A 36 3.143 6.749 4.658 1.00 0.00 H new ATOM 547 N LEU A 37 -2.590 2.924 3.012 1.00 0.00 N ATOM 548 CA LEU A 37 -3.542 3.980 3.341 1.00 0.00 C ATOM 549 C LEU A 37 -4.149 3.754 4.722 1.00 0.00 C ATOM 550 O LEU A 37 -4.330 4.696 5.495 1.00 0.00 O ATOM 551 CB LEU A 37 -4.649 4.041 2.288 1.00 0.00 C ATOM 552 CG LEU A 37 -4.201 4.355 0.860 1.00 0.00 C ATOM 553 CD1 LEU A 37 -5.268 3.935 -0.139 1.00 0.00 C ATOM 554 CD2 LEU A 37 -3.885 5.837 0.714 1.00 0.00 C ATOM 0 H LEU A 37 -2.747 2.482 2.106 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.006 4.929 3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.170 3.084 2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.373 4.796 2.594 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.294 3.788 0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.931 4.166 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.446 2.863 -0.052 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.192 4.474 0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.568 6.042 -0.308 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.775 6.423 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.085 6.108 1.403 1.00 0.00 H new ATOM 566 N LEU A 38 -4.461 2.499 5.027 1.00 0.00 N ATOM 567 CA LEU A 38 -5.046 2.148 6.317 1.00 0.00 C ATOM 568 C LEU A 38 -3.961 1.927 7.365 1.00 0.00 C ATOM 569 O LEU A 38 -4.178 2.156 8.555 1.00 0.00 O ATOM 570 CB LEU A 38 -5.907 0.890 6.183 1.00 0.00 C ATOM 571 CG LEU A 38 -5.176 -0.443 6.342 1.00 0.00 C ATOM 572 CD1 LEU A 38 -5.126 -0.853 7.806 1.00 0.00 C ATOM 573 CD2 LEU A 38 -5.847 -1.523 5.507 1.00 0.00 C ATOM 0 H LEU A 38 -4.319 1.708 4.399 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.674 2.978 6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.702 0.937 6.928 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.386 0.904 5.204 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.154 -0.319 5.985 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.602 -1.804 7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.599 -0.090 8.380 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.141 -0.959 8.189 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.313 -2.465 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.880 -1.645 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.830 -1.234 4.456 1.00 0.00 H new ATOM 585 N ASP A 39 -2.793 1.481 6.915 1.00 0.00 N ATOM 586 CA ASP A 39 -1.672 1.232 7.814 1.00 0.00 C ATOM 587 C ASP A 39 -0.345 1.343 7.071 1.00 0.00 C ATOM 588 O ASP A 39 0.021 0.458 6.298 1.00 0.00 O ATOM 589 CB ASP A 39 -1.800 -0.153 8.451 1.00 0.00 C ATOM 590 CG ASP A 39 -0.454 -0.754 8.803 1.00 0.00 C ATOM 591 OD1 ASP A 39 0.410 -0.014 9.317 1.00 0.00 O ATOM 592 OD2 ASP A 39 -0.264 -1.965 8.564 1.00 0.00 O ATOM 0 H ASP A 39 -2.598 1.285 5.933 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.692 1.988 8.599 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.409 -0.081 9.352 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.324 -0.819 7.765 1.00 0.00 H new ATOM 597 N SER A 40 0.372 2.437 7.310 1.00 0.00 N ATOM 598 CA SER A 40 1.657 2.667 6.660 1.00 0.00 C ATOM 599 C SER A 40 2.809 2.400 7.624 1.00 0.00 C ATOM 600 O SER A 40 3.966 2.685 7.318 1.00 0.00 O ATOM 601 CB SER A 40 1.737 4.101 6.134 1.00 0.00 C ATOM 602 OG SER A 40 1.379 5.033 7.140 1.00 0.00 O ATOM 0 H SER A 40 0.084 3.178 7.949 1.00 0.00 H new ATOM 0 HA SER A 40 1.741 1.976 5.821 1.00 0.00 H new ATOM 0 HB2 SER A 40 2.749 4.308 5.785 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.075 4.215 5.276 1.00 0.00 H new ATOM 0 HG SER A 40 1.440 5.942 6.780 1.00 0.00 H new ATOM 608 N ASN A 41 2.482 1.852 8.790 1.00 0.00 N ATOM 609 CA ASN A 41 3.488 1.548 9.800 1.00 0.00 C ATOM 610 C ASN A 41 3.381 0.095 10.253 1.00 0.00 C ATOM 611 O ASN A 41 3.433 -0.215 11.444 1.00 0.00 O ATOM 612 CB ASN A 41 3.333 2.482 11.002 1.00 0.00 C ATOM 613 CG ASN A 41 4.155 3.749 10.859 1.00 0.00 C ATOM 614 OD1 ASN A 41 3.635 4.857 10.992 1.00 0.00 O ATOM 615 ND2 ASN A 41 5.445 3.590 10.587 1.00 0.00 N ATOM 0 H ASN A 41 1.528 1.610 9.058 1.00 0.00 H new ATOM 0 HA ASN A 41 4.471 1.700 9.355 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.282 2.745 11.121 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.635 1.957 11.908 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.048 4.406 10.480 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.833 2.652 10.485 1.00 0.00 H new ATOM 622 N PRO A 42 3.230 -0.818 9.283 1.00 0.00 N ATOM 623 CA PRO A 42 3.113 -2.253 9.557 1.00 0.00 C ATOM 624 C PRO A 42 4.423 -2.856 10.054 1.00 0.00 C ATOM 625 O PRO A 42 5.505 -2.353 9.751 1.00 0.00 O ATOM 626 CB PRO A 42 2.734 -2.845 8.198 1.00 0.00 C ATOM 627 CG PRO A 42 3.268 -1.875 7.201 1.00 0.00 C ATOM 628 CD PRO A 42 3.160 -0.520 7.843 1.00 0.00 C ATOM 0 HA PRO A 42 2.388 -2.460 10.344 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.171 -3.834 8.061 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.654 -2.957 8.102 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.303 -2.106 6.948 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.697 -1.914 6.274 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.970 0.139 7.529 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.226 -0.024 7.580 1.00 0.00 H new ATOM 636 N THR A 43 4.318 -3.938 10.820 1.00 0.00 N ATOM 637 CA THR A 43 5.494 -4.609 11.360 1.00 0.00 C ATOM 638 C THR A 43 5.809 -5.880 10.579 1.00 0.00 C ATOM 639 O THR A 43 4.963 -6.396 9.849 1.00 0.00 O ATOM 640 CB THR A 43 5.304 -4.967 12.846 1.00 0.00 C ATOM 641 OG1 THR A 43 6.511 -5.529 13.373 1.00 0.00 O ATOM 642 CG2 THR A 43 4.160 -5.954 13.023 1.00 0.00 C ATOM 0 H THR A 43 3.430 -4.368 11.080 1.00 0.00 H new ATOM 0 HA THR A 43 6.327 -3.912 11.266 1.00 0.00 H new ATOM 0 HB THR A 43 5.062 -4.053 13.389 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.382 -5.752 14.319 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.045 -6.192 14.081 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.237 -5.512 12.648 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.377 -6.866 12.468 1.00 0.00 H new ATOM 650 N ARG A 44 7.030 -6.380 10.739 1.00 0.00 N ATOM 651 CA ARG A 44 7.455 -7.591 10.048 1.00 0.00 C ATOM 652 C ARG A 44 6.303 -8.584 9.931 1.00 0.00 C ATOM 653 O ARG A 44 6.118 -9.219 8.893 1.00 0.00 O ATOM 654 CB ARG A 44 8.629 -8.239 10.785 1.00 0.00 C ATOM 655 CG ARG A 44 9.599 -8.965 9.868 1.00 0.00 C ATOM 656 CD ARG A 44 10.779 -8.081 9.494 1.00 0.00 C ATOM 657 NE ARG A 44 10.393 -6.678 9.366 1.00 0.00 N ATOM 658 CZ ARG A 44 11.240 -5.666 9.521 1.00 0.00 C ATOM 659 NH1 ARG A 44 12.513 -5.901 9.809 1.00 0.00 N ATOM 660 NH2 ARG A 44 10.813 -4.417 9.389 1.00 0.00 N ATOM 0 H ARG A 44 7.742 -5.965 11.341 1.00 0.00 H new ATOM 0 HA ARG A 44 7.774 -7.313 9.044 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.170 -7.470 11.336 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.241 -8.944 11.520 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.961 -9.868 10.360 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.079 -9.282 8.964 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.557 -8.175 10.252 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.207 -8.427 8.553 1.00 0.00 H new ATOM 0 HE ARG A 44 9.420 -6.464 9.146 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.844 -6.860 9.912 1.00 0.00 H new ATOM 0 HH12 ARG A 44 13.161 -5.122 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.834 -4.233 9.168 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.463 -3.640 9.508 1.00 0.00 H new ATOM 674 N LYS A 45 5.530 -8.714 11.004 1.00 0.00 N ATOM 675 CA LYS A 45 4.395 -9.629 11.024 1.00 0.00 C ATOM 676 C LYS A 45 3.468 -9.371 9.841 1.00 0.00 C ATOM 677 O LYS A 45 3.086 -10.297 9.126 1.00 0.00 O ATOM 678 CB LYS A 45 3.619 -9.484 12.335 1.00 0.00 C ATOM 679 CG LYS A 45 2.642 -10.618 12.592 1.00 0.00 C ATOM 680 CD LYS A 45 3.365 -11.912 12.928 1.00 0.00 C ATOM 681 CE LYS A 45 3.641 -12.025 14.419 1.00 0.00 C ATOM 682 NZ LYS A 45 4.405 -13.260 14.749 1.00 0.00 N ATOM 0 H LYS A 45 5.669 -8.197 11.872 1.00 0.00 H new ATOM 0 HA LYS A 45 4.779 -10.646 10.947 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.327 -9.431 13.162 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.073 -8.541 12.322 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.977 -10.348 13.413 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.017 -10.767 11.712 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.764 -12.761 12.603 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.305 -11.958 12.378 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.201 -11.151 14.752 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.697 -12.025 14.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.573 -13.301 15.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.859 -14.095 14.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.317 -13.248 14.249 1.00 0.00 H new ATOM 696 N MET A 46 3.110 -8.107 9.640 1.00 0.00 N ATOM 697 CA MET A 46 2.230 -7.728 8.541 1.00 0.00 C ATOM 698 C MET A 46 2.966 -7.795 7.207 1.00 0.00 C ATOM 699 O MET A 46 2.491 -8.417 6.255 1.00 0.00 O ATOM 700 CB MET A 46 1.680 -6.317 8.763 1.00 0.00 C ATOM 701 CG MET A 46 1.088 -6.107 10.148 1.00 0.00 C ATOM 702 SD MET A 46 -0.121 -7.372 10.585 1.00 0.00 S ATOM 703 CE MET A 46 -1.089 -7.450 9.081 1.00 0.00 C ATOM 0 H MET A 46 3.416 -7.328 10.224 1.00 0.00 H new ATOM 0 HA MET A 46 1.400 -8.434 8.514 1.00 0.00 H new ATOM 0 HB2 MET A 46 2.481 -5.595 8.606 1.00 0.00 H new ATOM 0 HB3 MET A 46 0.914 -6.112 8.015 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.890 -6.106 10.886 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.614 -5.126 10.192 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.095 -7.799 9.314 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.144 -6.458 8.632 1.00 0.00 H new ATOM 0 HE3 MET A 46 -0.618 -8.140 8.381 1.00 0.00 H new ATOM 713 N LEU A 47 4.125 -7.150 7.143 1.00 0.00 N ATOM 714 CA LEU A 47 4.927 -7.136 5.924 1.00 0.00 C ATOM 715 C LEU A 47 5.030 -8.535 5.324 1.00 0.00 C ATOM 716 O LEU A 47 5.111 -8.694 4.106 1.00 0.00 O ATOM 717 CB LEU A 47 6.326 -6.591 6.216 1.00 0.00 C ATOM 718 CG LEU A 47 6.440 -5.071 6.344 1.00 0.00 C ATOM 719 CD1 LEU A 47 7.870 -4.669 6.671 1.00 0.00 C ATOM 720 CD2 LEU A 47 5.973 -4.392 5.065 1.00 0.00 C ATOM 0 H LEU A 47 4.531 -6.630 7.921 1.00 0.00 H new ATOM 0 HA LEU A 47 4.434 -6.486 5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.684 -7.042 7.142 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.996 -6.920 5.421 1.00 0.00 H new ATOM 0 HG LEU A 47 5.796 -4.745 7.161 1.00 0.00 H new ATOM 0 HD11 LEU A 47 7.932 -3.584 6.758 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.170 -5.127 7.614 1.00 0.00 H new ATOM 0 HD13 LEU A 47 8.534 -5.008 5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.061 -3.311 5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.590 -4.724 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.932 -4.654 4.873 1.00 0.00 H new ATOM 732 N ASP A 48 5.024 -9.545 6.187 1.00 0.00 N ATOM 733 CA ASP A 48 5.112 -10.931 5.742 1.00 0.00 C ATOM 734 C ASP A 48 3.786 -11.399 5.151 1.00 0.00 C ATOM 735 O ASP A 48 3.752 -12.019 4.088 1.00 0.00 O ATOM 736 CB ASP A 48 5.514 -11.838 6.906 1.00 0.00 C ATOM 737 CG ASP A 48 6.046 -13.179 6.439 1.00 0.00 C ATOM 738 OD1 ASP A 48 7.185 -13.220 5.927 1.00 0.00 O ATOM 739 OD2 ASP A 48 5.324 -14.187 6.586 1.00 0.00 O ATOM 0 H ASP A 48 4.959 -9.430 7.198 1.00 0.00 H new ATOM 0 HA ASP A 48 5.875 -10.989 4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.274 -11.338 7.506 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.651 -11.998 7.553 1.00 0.00 H new ATOM 744 N HIS A 49 2.695 -11.097 5.848 1.00 0.00 N ATOM 745 CA HIS A 49 1.365 -11.487 5.393 1.00 0.00 C ATOM 746 C HIS A 49 1.008 -10.780 4.089 1.00 0.00 C ATOM 747 O HIS A 49 0.696 -11.425 3.088 1.00 0.00 O ATOM 748 CB HIS A 49 0.322 -11.165 6.463 1.00 0.00 C ATOM 749 CG HIS A 49 -1.061 -11.618 6.108 1.00 0.00 C ATOM 750 ND1 HIS A 49 -1.489 -12.919 6.261 1.00 0.00 N ATOM 751 CD2 HIS A 49 -2.115 -10.934 5.604 1.00 0.00 C ATOM 752 CE1 HIS A 49 -2.746 -13.017 5.866 1.00 0.00 C ATOM 753 NE2 HIS A 49 -3.149 -11.825 5.463 1.00 0.00 N ATOM 0 H HIS A 49 2.706 -10.584 6.729 1.00 0.00 H new ATOM 0 HA HIS A 49 1.370 -12.562 5.213 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.619 -11.634 7.401 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.310 -10.089 6.634 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.138 -9.883 5.359 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -3.342 -13.918 5.872 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -4.078 -11.603 5.105 1.00 0.00 H new ATOM 762 N ILE A 50 1.057 -9.452 4.109 1.00 0.00 N ATOM 763 CA ILE A 50 0.739 -8.659 2.928 1.00 0.00 C ATOM 764 C ILE A 50 1.475 -9.184 1.699 1.00 0.00 C ATOM 765 O ILE A 50 0.874 -9.391 0.645 1.00 0.00 O ATOM 766 CB ILE A 50 1.098 -7.176 3.133 1.00 0.00 C ATOM 767 CG1 ILE A 50 0.302 -6.592 4.302 1.00 0.00 C ATOM 768 CG2 ILE A 50 0.836 -6.386 1.859 1.00 0.00 C ATOM 769 CD1 ILE A 50 1.035 -5.500 5.048 1.00 0.00 C ATOM 0 H ILE A 50 1.314 -8.903 4.930 1.00 0.00 H new ATOM 0 HA ILE A 50 -0.336 -8.746 2.769 1.00 0.00 H new ATOM 0 HB ILE A 50 2.160 -7.104 3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.641 -6.194 3.926 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.055 -7.393 4.998 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.095 -5.339 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 50 1.444 -6.790 1.049 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.219 -6.462 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.410 -5.133 5.863 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.965 -5.898 5.454 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.259 -4.680 4.365 1.00 0.00 H new ATOM 781 N ALA A 51 2.778 -9.398 1.843 1.00 0.00 N ATOM 782 CA ALA A 51 3.596 -9.902 0.747 1.00 0.00 C ATOM 783 C ALA A 51 3.174 -11.313 0.351 1.00 0.00 C ATOM 784 O ALA A 51 3.479 -11.778 -0.748 1.00 0.00 O ATOM 785 CB ALA A 51 5.068 -9.877 1.131 1.00 0.00 C ATOM 0 H ALA A 51 3.290 -9.230 2.709 1.00 0.00 H new ATOM 0 HA ALA A 51 3.446 -9.251 -0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.667 -10.256 0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.368 -8.854 1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 51 5.226 -10.503 2.009 1.00 0.00 H new ATOM 791 N HIS A 52 2.471 -11.990 1.254 1.00 0.00 N ATOM 792 CA HIS A 52 2.007 -13.349 0.998 1.00 0.00 C ATOM 793 C HIS A 52 0.695 -13.338 0.220 1.00 0.00 C ATOM 794 O HIS A 52 0.439 -14.223 -0.596 1.00 0.00 O ATOM 795 CB HIS A 52 1.826 -14.105 2.315 1.00 0.00 C ATOM 796 CG HIS A 52 1.377 -15.522 2.135 1.00 0.00 C ATOM 797 ND1 HIS A 52 2.191 -16.607 2.382 1.00 0.00 N ATOM 798 CD2 HIS A 52 0.189 -16.030 1.732 1.00 0.00 C ATOM 799 CE1 HIS A 52 1.524 -17.721 2.137 1.00 0.00 C ATOM 800 NE2 HIS A 52 0.306 -17.398 1.741 1.00 0.00 N ATOM 0 H HIS A 52 2.211 -11.620 2.168 1.00 0.00 H new ATOM 0 HA HIS A 52 2.761 -13.857 0.397 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.769 -14.098 2.861 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.098 -13.577 2.930 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.688 -15.464 1.455 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.909 -18.724 2.243 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.428 -18.058 1.484 1.00 0.00 H new ATOM 809 N GLU A 53 -0.133 -12.331 0.479 1.00 0.00 N ATOM 810 CA GLU A 53 -1.419 -12.207 -0.196 1.00 0.00 C ATOM 811 C GLU A 53 -1.250 -11.580 -1.577 1.00 0.00 C ATOM 812 O GLU A 53 -1.920 -11.969 -2.534 1.00 0.00 O ATOM 813 CB GLU A 53 -2.382 -11.365 0.643 1.00 0.00 C ATOM 814 CG GLU A 53 -2.262 -9.871 0.393 1.00 0.00 C ATOM 815 CD GLU A 53 -3.368 -9.077 1.059 1.00 0.00 C ATOM 816 OE1 GLU A 53 -3.338 -8.944 2.300 1.00 0.00 O ATOM 817 OE2 GLU A 53 -4.264 -8.588 0.339 1.00 0.00 O ATOM 0 H GLU A 53 0.064 -11.590 1.151 1.00 0.00 H new ATOM 0 HA GLU A 53 -1.834 -13.208 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.404 -11.679 0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.199 -11.564 1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.297 -9.521 0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.281 -9.683 -0.681 1.00 0.00 H new ATOM 824 N VAL A 54 -0.350 -10.607 -1.673 1.00 0.00 N ATOM 825 CA VAL A 54 -0.091 -9.926 -2.936 1.00 0.00 C ATOM 826 C VAL A 54 0.757 -10.790 -3.863 1.00 0.00 C ATOM 827 O VAL A 54 0.698 -10.652 -5.084 1.00 0.00 O ATOM 828 CB VAL A 54 0.621 -8.579 -2.712 1.00 0.00 C ATOM 829 CG1 VAL A 54 0.506 -7.702 -3.950 1.00 0.00 C ATOM 830 CG2 VAL A 54 0.052 -7.872 -1.492 1.00 0.00 C ATOM 0 H VAL A 54 0.212 -10.272 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.060 -9.743 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 54 1.678 -8.772 -2.530 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.015 -6.754 -3.773 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.966 -8.208 -4.799 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.546 -7.514 -4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.567 -6.922 -1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.012 -7.689 -1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.193 -8.497 -0.610 1.00 0.00 H new ATOM 840 N GLY A 55 1.546 -11.683 -3.273 1.00 0.00 N ATOM 841 CA GLY A 55 2.396 -12.557 -4.060 1.00 0.00 C ATOM 842 C GLY A 55 3.635 -11.852 -4.574 1.00 0.00 C ATOM 843 O GLY A 55 4.109 -12.136 -5.675 1.00 0.00 O ATOM 0 H GLY A 55 1.612 -11.817 -2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.694 -13.412 -3.453 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.828 -12.948 -4.904 1.00 0.00 H new ATOM 847 N LEU A 56 4.163 -10.930 -3.776 1.00 0.00 N ATOM 848 CA LEU A 56 5.355 -10.180 -4.157 1.00 0.00 C ATOM 849 C LEU A 56 6.478 -10.394 -3.147 1.00 0.00 C ATOM 850 O LEU A 56 6.237 -10.484 -1.943 1.00 0.00 O ATOM 851 CB LEU A 56 5.030 -8.690 -4.267 1.00 0.00 C ATOM 852 CG LEU A 56 5.916 -7.878 -5.214 1.00 0.00 C ATOM 853 CD1 LEU A 56 5.823 -8.424 -6.630 1.00 0.00 C ATOM 854 CD2 LEU A 56 5.525 -6.408 -5.181 1.00 0.00 C ATOM 0 H LEU A 56 3.785 -10.684 -2.861 1.00 0.00 H new ATOM 0 HA LEU A 56 5.690 -10.545 -5.128 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.995 -8.587 -4.593 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.096 -8.250 -3.272 1.00 0.00 H new ATOM 0 HG LEU A 56 6.950 -7.966 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.459 -7.834 -7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.152 -9.463 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.791 -8.366 -6.975 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.166 -5.846 -5.860 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.485 -6.301 -5.491 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.644 -6.023 -4.168 1.00 0.00 H new ATOM 866 N LYS A 57 7.707 -10.474 -3.645 1.00 0.00 N ATOM 867 CA LYS A 57 8.869 -10.674 -2.788 1.00 0.00 C ATOM 868 C LYS A 57 8.747 -9.856 -1.506 1.00 0.00 C ATOM 869 O LYS A 57 8.664 -8.629 -1.545 1.00 0.00 O ATOM 870 CB LYS A 57 10.150 -10.287 -3.531 1.00 0.00 C ATOM 871 CG LYS A 57 10.658 -11.367 -4.470 1.00 0.00 C ATOM 872 CD LYS A 57 11.619 -12.310 -3.767 1.00 0.00 C ATOM 873 CE LYS A 57 12.648 -12.879 -4.732 1.00 0.00 C ATOM 874 NZ LYS A 57 12.181 -14.149 -5.355 1.00 0.00 N ATOM 0 H LYS A 57 7.924 -10.403 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 57 8.915 -11.730 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.968 -9.377 -4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 57 10.927 -10.056 -2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.815 -11.933 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.158 -10.905 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 57 12.128 -11.779 -2.962 1.00 0.00 H new ATOM 0 HD3 LYS A 57 11.060 -13.125 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.858 -12.147 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 57 13.584 -13.057 -4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 12.910 -14.505 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 12.005 -14.856 -4.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.302 -13.974 -5.882 1.00 0.00 H new ATOM 888 N LYS A 58 8.736 -10.545 -0.369 1.00 0.00 N ATOM 889 CA LYS A 58 8.627 -9.884 0.926 1.00 0.00 C ATOM 890 C LYS A 58 9.470 -8.613 0.961 1.00 0.00 C ATOM 891 O LYS A 58 8.966 -7.531 1.264 1.00 0.00 O ATOM 892 CB LYS A 58 9.066 -10.831 2.044 1.00 0.00 C ATOM 893 CG LYS A 58 8.360 -10.581 3.365 1.00 0.00 C ATOM 894 CD LYS A 58 8.861 -9.312 4.034 1.00 0.00 C ATOM 895 CE LYS A 58 10.132 -9.566 4.830 1.00 0.00 C ATOM 896 NZ LYS A 58 11.341 -9.566 3.960 1.00 0.00 N ATOM 0 H LYS A 58 8.801 -11.562 -0.319 1.00 0.00 H new ATOM 0 HA LYS A 58 7.583 -9.611 1.079 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.881 -11.859 1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.141 -10.731 2.192 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.286 -10.504 3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.518 -11.430 4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.050 -8.551 3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.089 -8.919 4.695 1.00 0.00 H new ATOM 0 HE2 LYS A 58 10.238 -8.801 5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.054 -10.525 5.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 12.143 -9.157 4.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 11.569 -10.542 3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 11.156 -8.999 3.108 1.00 0.00 H new ATOM 910 N ARG A 59 10.754 -8.751 0.647 1.00 0.00 N ATOM 911 CA ARG A 59 11.666 -7.614 0.642 1.00 0.00 C ATOM 912 C ARG A 59 11.084 -6.453 -0.159 1.00 0.00 C ATOM 913 O ARG A 59 10.973 -5.334 0.340 1.00 0.00 O ATOM 914 CB ARG A 59 13.020 -8.022 0.060 1.00 0.00 C ATOM 915 CG ARG A 59 14.080 -6.937 0.165 1.00 0.00 C ATOM 916 CD ARG A 59 14.619 -6.821 1.583 1.00 0.00 C ATOM 917 NE ARG A 59 15.680 -7.789 1.846 1.00 0.00 N ATOM 918 CZ ARG A 59 16.954 -7.587 1.529 1.00 0.00 C ATOM 919 NH1 ARG A 59 17.324 -6.458 0.941 1.00 0.00 N ATOM 920 NH2 ARG A 59 17.862 -8.516 1.802 1.00 0.00 N ATOM 0 H ARG A 59 11.186 -9.639 0.393 1.00 0.00 H new ATOM 0 HA ARG A 59 11.805 -7.287 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 59 13.374 -8.915 0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 59 12.889 -8.290 -0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 59 14.899 -7.159 -0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.656 -5.981 -0.144 1.00 0.00 H new ATOM 0 HD2 ARG A 59 15.000 -5.813 1.745 1.00 0.00 H new ATOM 0 HD3 ARG A 59 13.806 -6.972 2.293 1.00 0.00 H new ATOM 0 HE ARG A 59 15.429 -8.668 2.298 1.00 0.00 H new ATOM 0 HH11 ARG A 59 16.630 -5.741 0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 59 18.303 -6.306 0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 59 17.582 -9.386 2.255 1.00 0.00 H new ATOM 0 HH22 ARG A 59 18.840 -8.360 1.558 1.00 0.00 H new ATOM 934 N VAL A 60 10.713 -6.729 -1.406 1.00 0.00 N ATOM 935 CA VAL A 60 10.142 -5.708 -2.277 1.00 0.00 C ATOM 936 C VAL A 60 8.922 -5.058 -1.635 1.00 0.00 C ATOM 937 O VAL A 60 8.677 -3.864 -1.808 1.00 0.00 O ATOM 938 CB VAL A 60 9.738 -6.297 -3.641 1.00 0.00 C ATOM 939 CG1 VAL A 60 8.895 -5.302 -4.424 1.00 0.00 C ATOM 940 CG2 VAL A 60 10.973 -6.701 -4.433 1.00 0.00 C ATOM 0 H VAL A 60 10.798 -7.650 -1.835 1.00 0.00 H new ATOM 0 HA VAL A 60 10.914 -4.954 -2.429 1.00 0.00 H new ATOM 0 HB VAL A 60 9.137 -7.189 -3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.619 -5.736 -5.385 1.00 0.00 H new ATOM 0 HG12 VAL A 60 7.993 -5.066 -3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.468 -4.390 -4.589 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.669 -7.115 -5.394 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.602 -5.826 -4.597 1.00 0.00 H new ATOM 0 HG23 VAL A 60 11.534 -7.451 -3.875 1.00 0.00 H new ATOM 950 N VAL A 61 8.157 -5.852 -0.892 1.00 0.00 N ATOM 951 CA VAL A 61 6.962 -5.354 -0.222 1.00 0.00 C ATOM 952 C VAL A 61 7.321 -4.594 1.050 1.00 0.00 C ATOM 953 O VAL A 61 6.613 -3.672 1.454 1.00 0.00 O ATOM 954 CB VAL A 61 5.999 -6.502 0.135 1.00 0.00 C ATOM 955 CG1 VAL A 61 4.833 -5.984 0.964 1.00 0.00 C ATOM 956 CG2 VAL A 61 5.501 -7.191 -1.128 1.00 0.00 C ATOM 0 H VAL A 61 8.344 -6.843 -0.739 1.00 0.00 H new ATOM 0 HA VAL A 61 6.468 -4.678 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 61 6.541 -7.235 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.164 -6.810 1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 61 5.210 -5.540 1.885 1.00 0.00 H new ATOM 0 HG13 VAL A 61 4.288 -5.230 0.395 1.00 0.00 H new ATOM 0 HG21 VAL A 61 4.822 -8.000 -0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 61 4.975 -6.469 -1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 61 6.349 -7.598 -1.679 1.00 0.00 H new ATOM 966 N GLN A 62 8.426 -4.987 1.676 1.00 0.00 N ATOM 967 CA GLN A 62 8.879 -4.342 2.902 1.00 0.00 C ATOM 968 C GLN A 62 9.478 -2.971 2.607 1.00 0.00 C ATOM 969 O GLN A 62 9.238 -2.008 3.336 1.00 0.00 O ATOM 970 CB GLN A 62 9.911 -5.219 3.614 1.00 0.00 C ATOM 971 CG GLN A 62 10.855 -4.440 4.514 1.00 0.00 C ATOM 972 CD GLN A 62 11.924 -5.316 5.138 1.00 0.00 C ATOM 973 OE1 GLN A 62 13.101 -4.955 5.164 1.00 0.00 O ATOM 974 NE2 GLN A 62 11.518 -6.475 5.644 1.00 0.00 N ATOM 0 H GLN A 62 9.023 -5.749 1.354 1.00 0.00 H new ATOM 0 HA GLN A 62 8.015 -4.209 3.552 1.00 0.00 H new ATOM 0 HB2 GLN A 62 9.389 -5.968 4.210 1.00 0.00 H new ATOM 0 HB3 GLN A 62 10.495 -5.757 2.867 1.00 0.00 H new ATOM 0 HG2 GLN A 62 11.332 -3.648 3.936 1.00 0.00 H new ATOM 0 HG3 GLN A 62 10.281 -3.956 5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 62 10.532 -6.733 5.600 1.00 0.00 H new ATOM 0 HE22 GLN A 62 12.192 -7.107 6.076 1.00 0.00 H new ATOM 983 N VAL A 63 10.258 -2.889 1.534 1.00 0.00 N ATOM 984 CA VAL A 63 10.890 -1.635 1.142 1.00 0.00 C ATOM 985 C VAL A 63 9.879 -0.682 0.515 1.00 0.00 C ATOM 986 O VAL A 63 9.908 0.522 0.765 1.00 0.00 O ATOM 987 CB VAL A 63 12.040 -1.874 0.146 1.00 0.00 C ATOM 988 CG1 VAL A 63 12.661 -0.553 -0.280 1.00 0.00 C ATOM 989 CG2 VAL A 63 13.089 -2.793 0.754 1.00 0.00 C ATOM 0 H VAL A 63 10.467 -3.676 0.920 1.00 0.00 H new ATOM 0 HA VAL A 63 11.293 -1.186 2.050 1.00 0.00 H new ATOM 0 HB VAL A 63 11.634 -2.360 -0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 63 13.472 -0.742 -0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.903 0.068 -0.758 1.00 0.00 H new ATOM 0 HG13 VAL A 63 13.054 -0.036 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 63 13.894 -2.951 0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 63 13.493 -2.337 1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 63 12.633 -3.751 1.004 1.00 0.00 H new ATOM 999 N TRP A 64 8.985 -1.230 -0.301 1.00 0.00 N ATOM 1000 CA TRP A 64 7.964 -0.429 -0.965 1.00 0.00 C ATOM 1001 C TRP A 64 7.236 0.463 0.036 1.00 0.00 C ATOM 1002 O TRP A 64 6.651 1.480 -0.336 1.00 0.00 O ATOM 1003 CB TRP A 64 6.962 -1.335 -1.682 1.00 0.00 C ATOM 1004 CG TRP A 64 5.892 -0.578 -2.410 1.00 0.00 C ATOM 1005 CD1 TRP A 64 5.889 -0.230 -3.731 1.00 0.00 C ATOM 1006 CD2 TRP A 64 4.671 -0.074 -1.858 1.00 0.00 C ATOM 1007 NE1 TRP A 64 4.740 0.460 -4.033 1.00 0.00 N ATOM 1008 CE2 TRP A 64 3.976 0.568 -2.901 1.00 0.00 C ATOM 1009 CE3 TRP A 64 4.097 -0.105 -0.584 1.00 0.00 C ATOM 1010 CZ2 TRP A 64 2.737 1.173 -2.707 1.00 0.00 C ATOM 1011 CZ3 TRP A 64 2.868 0.497 -0.393 1.00 0.00 C ATOM 1012 CH2 TRP A 64 2.198 1.129 -1.450 1.00 0.00 C ATOM 0 H TRP A 64 8.947 -2.226 -0.518 1.00 0.00 H new ATOM 0 HA TRP A 64 8.457 0.208 -1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.497 -1.967 -2.391 1.00 0.00 H new ATOM 0 HB3 TRP A 64 6.496 -1.998 -0.953 1.00 0.00 H new ATOM 0 HD1 TRP A 64 6.674 -0.463 -4.435 1.00 0.00 H new ATOM 0 HE1 TRP A 64 4.495 0.832 -4.951 1.00 0.00 H new ATOM 0 HE3 TRP A 64 4.605 -0.591 0.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.219 1.660 -3.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 2.416 0.480 0.588 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.238 1.590 -1.269 1.00 0.00 H new ATOM 1023 N PHE A 65 7.277 0.075 1.306 1.00 0.00 N ATOM 1024 CA PHE A 65 6.621 0.839 2.360 1.00 0.00 C ATOM 1025 C PHE A 65 7.531 1.951 2.873 1.00 0.00 C ATOM 1026 O PHE A 65 7.123 3.108 2.965 1.00 0.00 O ATOM 1027 CB PHE A 65 6.221 -0.082 3.515 1.00 0.00 C ATOM 1028 CG PHE A 65 4.842 -0.660 3.371 1.00 0.00 C ATOM 1029 CD1 PHE A 65 4.565 -1.585 2.377 1.00 0.00 C ATOM 1030 CD2 PHE A 65 3.825 -0.279 4.230 1.00 0.00 C ATOM 1031 CE1 PHE A 65 3.296 -2.117 2.243 1.00 0.00 C ATOM 1032 CE2 PHE A 65 2.554 -0.808 4.101 1.00 0.00 C ATOM 1033 CZ PHE A 65 2.290 -1.729 3.106 1.00 0.00 C ATOM 0 H PHE A 65 7.758 -0.764 1.630 1.00 0.00 H new ATOM 0 HA PHE A 65 5.724 1.293 1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 65 6.942 -0.896 3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 65 6.277 0.476 4.450 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.348 -1.893 1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.027 0.440 5.010 1.00 0.00 H new ATOM 0 HE1 PHE A 65 3.091 -2.836 1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 65 1.769 -0.502 4.777 1.00 0.00 H new ATOM 0 HZ PHE A 65 1.299 -2.145 3.003 1.00 0.00 H new ATOM 1043 N GLN A 66 8.766 1.590 3.207 1.00 0.00 N ATOM 1044 CA GLN A 66 9.734 2.556 3.712 1.00 0.00 C ATOM 1045 C GLN A 66 9.975 3.668 2.696 1.00 0.00 C ATOM 1046 O GLN A 66 10.333 4.787 3.060 1.00 0.00 O ATOM 1047 CB GLN A 66 11.055 1.859 4.046 1.00 0.00 C ATOM 1048 CG GLN A 66 11.933 1.607 2.831 1.00 0.00 C ATOM 1049 CD GLN A 66 13.354 1.234 3.207 1.00 0.00 C ATOM 1050 OE1 GLN A 66 14.206 2.101 3.399 1.00 0.00 O ATOM 1051 NE2 GLN A 66 13.617 -0.064 3.313 1.00 0.00 N ATOM 0 H GLN A 66 9.119 0.636 3.137 1.00 0.00 H new ATOM 0 HA GLN A 66 9.326 3.001 4.620 1.00 0.00 H new ATOM 0 HB2 GLN A 66 11.606 2.468 4.763 1.00 0.00 H new ATOM 0 HB3 GLN A 66 10.841 0.908 4.533 1.00 0.00 H new ATOM 0 HG2 GLN A 66 11.498 0.807 2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 66 11.949 2.500 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 66 12.880 -0.749 3.145 1.00 0.00 H new ATOM 0 HE22 GLN A 66 14.556 -0.375 3.562 1.00 0.00 H new ATOM 1060 N ASN A 67 9.776 3.350 1.421 1.00 0.00 N ATOM 1061 CA ASN A 67 9.972 4.323 0.352 1.00 0.00 C ATOM 1062 C ASN A 67 8.783 5.273 0.256 1.00 0.00 C ATOM 1063 O ASN A 67 8.950 6.493 0.214 1.00 0.00 O ATOM 1064 CB ASN A 67 10.177 3.607 -0.985 1.00 0.00 C ATOM 1065 CG ASN A 67 11.605 3.137 -1.177 1.00 0.00 C ATOM 1066 OD1 ASN A 67 12.550 3.781 -0.720 1.00 0.00 O ATOM 1067 ND2 ASN A 67 11.770 2.007 -1.856 1.00 0.00 N ATOM 0 H ASN A 67 9.480 2.427 1.103 1.00 0.00 H new ATOM 0 HA ASN A 67 10.862 4.907 0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.505 2.751 -1.042 1.00 0.00 H new ATOM 0 HB3 ASN A 67 9.906 4.279 -1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.708 1.641 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 67 10.958 1.506 -2.217 1.00 0.00 H new ATOM 1074 N THR A 68 7.581 4.707 0.222 1.00 0.00 N ATOM 1075 CA THR A 68 6.363 5.503 0.131 1.00 0.00 C ATOM 1076 C THR A 68 6.307 6.551 1.237 1.00 0.00 C ATOM 1077 O THR A 68 6.076 7.731 0.975 1.00 0.00 O ATOM 1078 CB THR A 68 5.106 4.618 0.214 1.00 0.00 C ATOM 1079 OG1 THR A 68 5.081 3.698 -0.883 1.00 0.00 O ATOM 1080 CG2 THR A 68 3.844 5.467 0.199 1.00 0.00 C ATOM 0 H THR A 68 7.425 3.700 0.256 1.00 0.00 H new ATOM 0 HA THR A 68 6.383 6.002 -0.838 1.00 0.00 H new ATOM 0 HB THR A 68 5.141 4.064 1.152 1.00 0.00 H new ATOM 0 HG1 THR A 68 5.642 2.923 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 68 2.969 4.820 0.259 1.00 0.00 H new ATOM 0 HG22 THR A 68 3.852 6.146 1.052 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.805 6.045 -0.724 1.00 0.00 H new ATOM 1088 N ARG A 69 6.521 6.112 2.473 1.00 0.00 N ATOM 1089 CA ARG A 69 6.494 7.012 3.619 1.00 0.00 C ATOM 1090 C ARG A 69 7.366 8.239 3.367 1.00 0.00 C ATOM 1091 O ARG A 69 6.919 9.374 3.525 1.00 0.00 O ATOM 1092 CB ARG A 69 6.969 6.284 4.878 1.00 0.00 C ATOM 1093 CG ARG A 69 5.879 5.474 5.561 1.00 0.00 C ATOM 1094 CD ARG A 69 6.329 4.975 6.925 1.00 0.00 C ATOM 1095 NE ARG A 69 6.673 6.074 7.824 1.00 0.00 N ATOM 1096 CZ ARG A 69 7.879 6.626 7.881 1.00 0.00 C ATOM 1097 NH1 ARG A 69 8.852 6.184 7.096 1.00 0.00 N ATOM 1098 NH2 ARG A 69 8.115 7.622 8.725 1.00 0.00 N ATOM 0 H ARG A 69 6.715 5.138 2.706 1.00 0.00 H new ATOM 0 HA ARG A 69 5.466 7.343 3.766 1.00 0.00 H new ATOM 0 HB2 ARG A 69 7.792 5.620 4.615 1.00 0.00 H new ATOM 0 HB3 ARG A 69 7.363 7.015 5.584 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.985 6.087 5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 69 5.607 4.625 4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.535 4.376 7.372 1.00 0.00 H new ATOM 0 HD3 ARG A 69 7.193 4.321 6.805 1.00 0.00 H new ATOM 0 HE ARG A 69 5.947 6.437 8.442 1.00 0.00 H new ATOM 0 HH11 ARG A 69 8.675 5.418 6.446 1.00 0.00 H new ATOM 0 HH12 ARG A 69 9.778 6.610 7.142 1.00 0.00 H new ATOM 0 HH21 ARG A 69 7.369 7.964 9.331 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.042 8.045 8.768 1.00 0.00 H new