USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 587 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 46 LYS NZ :NH3+ -171:sc= 1.18 (180deg=-0.168) USER MOD Set 1.2: A 50 SER OG : rot 77:sc= 1.75 USER MOD Single : A 23 LYS NZ :NH3+ -127:sc= 1.24 (180deg=0.881) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= 0.11 F(o=-2.2,f=0.11) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 121:sc= 1.24 USER MOD Single : A 35 HIS : no HD1:sc= -1.87 X(o=-1.9,f=-1.7) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -150:sc= -0.482 (180deg=-1.4) USER MOD Single : A 41 THR OG1 : rot 37:sc= 0.345 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0286 USER MOD Single : A 43 HIS : no HD1:sc= -0.155 X(o=-0.15,f=0.017) USER MOD Single : A 45 LYS NZ :NH3+ 179:sc= 1.19 (180deg=1.14) USER MOD Single : A 48 LYS NZ :NH3+ -123:sc= -1.66 (180deg=-3.21!) USER MOD Single : A 51 TYR OH : rot 138:sc= 0.06 USER MOD Single : A 52 CYS SG : rot 64:sc= 1.15 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.174 F(o=-1.9,f=-0.17) USER MOD Single : A 59 MET CE :methyl -151:sc= -5.57! (180deg=-10.3!) USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0507 F(o=-1.1,f=-0.051) USER MOD Single : A 61 SER OG : rot 180:sc=-0.00595 USER MOD Single : A 69 GLN :FLIP amide:sc= -0.0375 F(o=-1.2,f=-0.038) USER MOD Single : A 74 ASN : amide:sc= -0.073 K(o=-0.073,f=-2.8) USER MOD Single : A 75 HIS : no HE2:sc= 0.467 K(o=0.47,f=-2.2!) USER MOD Single : A 76 THR OG1 : rot 180:sc=-0.00629 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 151:sc= -1.17 (180deg=-5.05!) USER MOD Single : A 91 TYR OH : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -0.132 K(o=-0.13,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 311 N ILE A 22 -7.665 7.042 9.485 1.00 0.00 N ATOM 312 CA ILE A 22 -8.669 6.526 8.602 1.00 0.00 C ATOM 313 C ILE A 22 -8.402 5.068 8.294 1.00 0.00 C ATOM 314 O ILE A 22 -7.326 4.545 8.565 1.00 0.00 O ATOM 315 CB ILE A 22 -8.698 7.299 7.278 1.00 0.00 C ATOM 316 CG1 ILE A 22 -7.301 7.356 6.671 1.00 0.00 C ATOM 317 CG2 ILE A 22 -9.255 8.699 7.490 1.00 0.00 C ATOM 318 CD1 ILE A 22 -7.306 7.604 5.190 1.00 0.00 C ATOM 0 HA ILE A 22 -9.629 6.637 9.106 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.354 6.777 6.582 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.731 8.144 7.162 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.786 6.417 6.873 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.268 9.233 6.540 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.270 8.631 7.882 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.627 9.237 8.200 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.280 7.633 4.822 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.849 6.803 4.689 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.793 8.557 4.982 1.00 0.00 H new ATOM 330 N LYS A 23 -9.369 4.419 7.712 1.00 0.00 N ATOM 331 CA LYS A 23 -9.237 3.034 7.340 1.00 0.00 C ATOM 332 C LYS A 23 -9.402 2.911 5.845 1.00 0.00 C ATOM 333 O LYS A 23 -10.214 3.598 5.258 1.00 0.00 O ATOM 334 CB LYS A 23 -10.266 2.155 8.069 1.00 0.00 C ATOM 335 CG LYS A 23 -11.717 2.478 7.740 1.00 0.00 C ATOM 336 CD LYS A 23 -12.258 3.632 8.565 1.00 0.00 C ATOM 337 CE LYS A 23 -13.673 3.955 8.150 1.00 0.00 C ATOM 338 NZ LYS A 23 -14.254 5.076 8.941 1.00 0.00 N ATOM 0 H LYS A 23 -10.272 4.832 7.481 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.248 2.683 7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.074 1.111 7.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.118 2.260 9.144 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.800 2.723 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.331 1.594 7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.232 3.374 9.624 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.624 4.509 8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.688 4.215 7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.295 3.068 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.164 4.779 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.601 5.335 9.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.404 5.897 8.321 1.00 0.00 H new ATOM 352 N LEU A 24 -8.620 2.068 5.227 1.00 0.00 N ATOM 353 CA LEU A 24 -8.664 1.898 3.783 1.00 0.00 C ATOM 354 C LEU A 24 -8.531 0.426 3.407 1.00 0.00 C ATOM 355 O LEU A 24 -8.391 -0.449 4.282 1.00 0.00 O ATOM 356 CB LEU A 24 -7.566 2.713 3.085 1.00 0.00 C ATOM 357 CG LEU A 24 -7.415 4.164 3.523 1.00 0.00 C ATOM 358 CD1 LEU A 24 -6.491 4.271 4.728 1.00 0.00 C ATOM 359 CD2 LEU A 24 -6.899 5.003 2.382 1.00 0.00 C ATOM 0 H LEU A 24 -7.935 1.478 5.699 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.632 2.267 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.613 2.208 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.760 2.699 2.012 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.396 4.540 3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.398 5.316 5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.905 3.695 5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.508 3.878 4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.796 6.038 2.709 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.928 4.625 2.062 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.600 4.954 1.548 1.00 0.00 H new ATOM 371 N LYS A 25 -8.532 0.154 2.105 1.00 0.00 N ATOM 372 CA LYS A 25 -8.474 -1.198 1.593 1.00 0.00 C ATOM 373 C LYS A 25 -7.677 -1.235 0.302 1.00 0.00 C ATOM 374 O LYS A 25 -7.751 -0.320 -0.511 1.00 0.00 O ATOM 375 CB LYS A 25 -9.889 -1.725 1.343 1.00 0.00 C ATOM 376 CG LYS A 25 -9.939 -3.092 0.662 1.00 0.00 C ATOM 377 CD LYS A 25 -10.634 -3.026 -0.693 1.00 0.00 C ATOM 378 CE LYS A 25 -12.062 -2.535 -0.553 1.00 0.00 C ATOM 379 NZ LYS A 25 -12.827 -2.659 -1.820 1.00 0.00 N ATOM 0 H LYS A 25 -8.573 0.871 1.380 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.982 -1.831 2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.415 -1.787 2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -10.429 -1.005 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.925 -3.470 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.463 -3.799 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.081 -2.361 -1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.630 -4.013 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.564 -3.104 0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.056 -1.492 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.796 -2.311 -1.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.364 -2.096 -2.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.857 -3.657 -2.111 1.00 0.00 H new ATOM 393 N VAL A 26 -6.918 -2.293 0.103 1.00 0.00 N ATOM 394 CA VAL A 26 -6.127 -2.439 -1.111 1.00 0.00 C ATOM 395 C VAL A 26 -6.228 -3.868 -1.619 1.00 0.00 C ATOM 396 O VAL A 26 -6.248 -4.816 -0.829 1.00 0.00 O ATOM 397 CB VAL A 26 -4.624 -2.047 -0.912 1.00 0.00 C ATOM 398 CG1 VAL A 26 -4.494 -0.755 -0.129 1.00 0.00 C ATOM 399 CG2 VAL A 26 -3.846 -3.148 -0.232 1.00 0.00 C ATOM 0 H VAL A 26 -6.829 -3.066 0.763 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.538 -1.747 -1.846 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.200 -1.896 -1.905 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.439 -0.508 -0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.995 0.049 -0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.954 -0.876 0.852 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.808 -2.839 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.281 -3.349 0.747 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.887 -4.052 -0.840 1.00 0.00 H new ATOM 409 N ILE A 27 -6.329 -4.024 -2.926 1.00 0.00 N ATOM 410 CA ILE A 27 -6.452 -5.339 -3.543 1.00 0.00 C ATOM 411 C ILE A 27 -5.342 -5.539 -4.552 1.00 0.00 C ATOM 412 O ILE A 27 -4.960 -4.607 -5.265 1.00 0.00 O ATOM 413 CB ILE A 27 -7.812 -5.473 -4.264 1.00 0.00 C ATOM 414 CG1 ILE A 27 -8.944 -5.137 -3.301 1.00 0.00 C ATOM 415 CG2 ILE A 27 -7.996 -6.881 -4.825 1.00 0.00 C ATOM 416 CD1 ILE A 27 -10.244 -4.809 -3.987 1.00 0.00 C ATOM 0 H ILE A 27 -6.329 -3.250 -3.590 1.00 0.00 H new ATOM 0 HA ILE A 27 -6.383 -6.093 -2.759 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.831 -4.772 -5.098 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.101 -5.981 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -8.645 -4.290 -2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -8.961 -6.949 -5.328 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -7.200 -7.096 -5.538 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.959 -7.605 -4.011 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.003 -4.580 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -10.104 -3.946 -4.638 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.567 -5.663 -4.582 1.00 0.00 H new ATOM 428 N GLY A 28 -4.814 -6.737 -4.619 1.00 0.00 N ATOM 429 CA GLY A 28 -3.755 -7.004 -5.550 1.00 0.00 C ATOM 430 C GLY A 28 -4.098 -8.091 -6.531 1.00 0.00 C ATOM 431 O GLY A 28 -5.168 -8.703 -6.455 1.00 0.00 O ATOM 0 H GLY A 28 -5.099 -7.531 -4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.519 -6.090 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.858 -7.288 -5.000 1.00 0.00 H new ATOM 435 N GLN A 29 -3.173 -8.359 -7.446 1.00 0.00 N ATOM 436 CA GLN A 29 -3.340 -9.388 -8.478 1.00 0.00 C ATOM 437 C GLN A 29 -3.438 -10.774 -7.844 1.00 0.00 C ATOM 438 O GLN A 29 -3.788 -11.755 -8.494 1.00 0.00 O ATOM 439 CB GLN A 29 -2.146 -9.353 -9.460 1.00 0.00 C ATOM 440 CG GLN A 29 -0.950 -10.234 -9.050 1.00 0.00 C ATOM 441 CD GLN A 29 -0.290 -9.825 -7.733 1.00 0.00 C ATOM 442 OE1 GLN A 29 -0.226 -8.536 -7.462 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 0.188 -10.670 -6.982 1.00 0.00 N flip ATOM 0 H GLN A 29 -2.280 -7.869 -7.497 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.263 -9.182 -9.021 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.493 -9.669 -10.444 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.804 -8.323 -9.559 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.286 -11.268 -8.969 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.202 -10.203 -9.843 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.122 -11.660 -7.220 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.651 -10.383 -6.120 1.00 0.00 H new ATOM 452 N ASP A 30 -3.145 -10.836 -6.558 1.00 0.00 N ATOM 453 CA ASP A 30 -3.129 -12.074 -5.815 1.00 0.00 C ATOM 454 C ASP A 30 -4.543 -12.454 -5.383 1.00 0.00 C ATOM 455 O ASP A 30 -4.765 -13.514 -4.798 1.00 0.00 O ATOM 456 CB ASP A 30 -2.225 -11.902 -4.588 1.00 0.00 C ATOM 457 CG ASP A 30 -2.031 -13.184 -3.804 1.00 0.00 C ATOM 458 OD1 ASP A 30 -1.327 -14.084 -4.301 1.00 0.00 O ATOM 459 OD2 ASP A 30 -2.574 -13.289 -2.686 1.00 0.00 O ATOM 0 H ASP A 30 -2.909 -10.017 -5.998 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.743 -12.874 -6.446 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.252 -11.531 -4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.654 -11.144 -3.932 1.00 0.00 H new ATOM 464 N SER A 31 -5.505 -11.561 -5.667 1.00 0.00 N ATOM 465 CA SER A 31 -6.919 -11.760 -5.317 1.00 0.00 C ATOM 466 C SER A 31 -7.117 -11.581 -3.820 1.00 0.00 C ATOM 467 O SER A 31 -8.193 -11.837 -3.269 1.00 0.00 O ATOM 468 CB SER A 31 -7.423 -13.140 -5.776 1.00 0.00 C ATOM 469 OG SER A 31 -7.113 -13.367 -7.144 1.00 0.00 O ATOM 0 H SER A 31 -5.323 -10.679 -6.147 1.00 0.00 H new ATOM 0 HA SER A 31 -7.508 -11.008 -5.841 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.970 -13.919 -5.163 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.501 -13.205 -5.628 1.00 0.00 H new ATOM 0 HG SER A 31 -7.442 -14.251 -7.412 1.00 0.00 H new ATOM 475 N SER A 32 -6.075 -11.123 -3.165 1.00 0.00 N ATOM 476 CA SER A 32 -6.105 -10.874 -1.761 1.00 0.00 C ATOM 477 C SER A 32 -6.216 -9.386 -1.517 1.00 0.00 C ATOM 478 O SER A 32 -5.914 -8.575 -2.406 1.00 0.00 O ATOM 479 CB SER A 32 -4.841 -11.434 -1.106 1.00 0.00 C ATOM 480 OG SER A 32 -4.766 -12.845 -1.265 1.00 0.00 O ATOM 0 H SER A 32 -5.179 -10.914 -3.605 1.00 0.00 H new ATOM 0 HA SER A 32 -6.970 -11.370 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.961 -10.967 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.835 -11.183 -0.045 1.00 0.00 H new ATOM 0 HG SER A 32 -3.945 -13.077 -1.747 1.00 0.00 H new ATOM 486 N GLU A 33 -6.642 -9.019 -0.337 1.00 0.00 N ATOM 487 CA GLU A 33 -6.796 -7.635 0.014 1.00 0.00 C ATOM 488 C GLU A 33 -6.524 -7.449 1.485 1.00 0.00 C ATOM 489 O GLU A 33 -6.559 -8.406 2.263 1.00 0.00 O ATOM 490 CB GLU A 33 -8.204 -7.107 -0.336 1.00 0.00 C ATOM 491 CG GLU A 33 -9.331 -7.621 0.556 1.00 0.00 C ATOM 492 CD GLU A 33 -9.818 -8.998 0.171 1.00 0.00 C ATOM 493 OE1 GLU A 33 -10.726 -9.091 -0.678 1.00 0.00 O ATOM 494 OE2 GLU A 33 -9.316 -9.988 0.725 1.00 0.00 O ATOM 0 H GLU A 33 -6.891 -9.672 0.406 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.076 -7.060 -0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.189 -6.018 -0.285 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.429 -7.375 -1.369 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.986 -7.641 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.167 -6.922 0.512 1.00 0.00 H new ATOM 501 N ILE A 34 -6.247 -6.234 1.878 1.00 0.00 N ATOM 502 CA ILE A 34 -5.988 -5.939 3.262 1.00 0.00 C ATOM 503 C ILE A 34 -6.652 -4.630 3.664 1.00 0.00 C ATOM 504 O ILE A 34 -6.753 -3.689 2.860 1.00 0.00 O ATOM 505 CB ILE A 34 -4.465 -5.892 3.567 1.00 0.00 C ATOM 506 CG1 ILE A 34 -4.221 -5.741 5.063 1.00 0.00 C ATOM 507 CG2 ILE A 34 -3.796 -4.761 2.812 1.00 0.00 C ATOM 508 CD1 ILE A 34 -2.851 -6.169 5.493 1.00 0.00 C ATOM 0 H ILE A 34 -6.195 -5.428 1.255 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.417 -6.748 3.854 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.028 -6.834 3.235 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.372 -4.699 5.344 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.963 -6.328 5.605 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.731 -4.750 3.043 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.934 -4.907 1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.242 -3.812 3.109 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.749 -6.034 6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.703 -7.220 5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.103 -5.565 4.979 1.00 0.00 H new ATOM 520 N HIS A 35 -7.162 -4.592 4.881 1.00 0.00 N ATOM 521 CA HIS A 35 -7.778 -3.399 5.431 1.00 0.00 C ATOM 522 C HIS A 35 -6.898 -2.891 6.546 1.00 0.00 C ATOM 523 O HIS A 35 -6.456 -3.666 7.396 1.00 0.00 O ATOM 524 CB HIS A 35 -9.180 -3.697 5.992 1.00 0.00 C ATOM 525 CG HIS A 35 -10.125 -4.343 5.020 1.00 0.00 C ATOM 526 ND1 HIS A 35 -11.256 -5.019 5.408 1.00 0.00 N ATOM 527 CD2 HIS A 35 -10.105 -4.404 3.674 1.00 0.00 C ATOM 528 CE1 HIS A 35 -11.889 -5.465 4.342 1.00 0.00 C ATOM 529 NE2 HIS A 35 -11.212 -5.106 3.276 1.00 0.00 N ATOM 0 H HIS A 35 -7.161 -5.389 5.517 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.884 -2.657 4.639 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.077 -4.345 6.862 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.622 -2.764 6.341 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.353 -3.977 3.027 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.809 -6.030 4.345 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.468 -5.315 2.311 1.00 0.00 H new ATOM 538 N PHE A 36 -6.627 -1.614 6.559 1.00 0.00 N ATOM 539 CA PHE A 36 -5.751 -1.049 7.574 1.00 0.00 C ATOM 540 C PHE A 36 -6.260 0.280 8.067 1.00 0.00 C ATOM 541 O PHE A 36 -7.117 0.904 7.440 1.00 0.00 O ATOM 542 CB PHE A 36 -4.319 -0.909 7.043 1.00 0.00 C ATOM 543 CG PHE A 36 -4.244 -0.410 5.634 1.00 0.00 C ATOM 544 CD1 PHE A 36 -4.366 0.941 5.345 1.00 0.00 C ATOM 545 CD2 PHE A 36 -4.055 -1.298 4.594 1.00 0.00 C ATOM 546 CE1 PHE A 36 -4.299 1.389 4.045 1.00 0.00 C ATOM 547 CE2 PHE A 36 -3.989 -0.857 3.298 1.00 0.00 C ATOM 548 CZ PHE A 36 -4.111 0.489 3.020 1.00 0.00 C ATOM 0 H PHE A 36 -6.993 -0.940 5.886 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.744 -1.739 8.418 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.766 -0.228 7.690 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.823 -1.878 7.103 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.515 1.648 6.147 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.958 -2.353 4.804 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.394 2.443 3.830 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.841 -1.563 2.494 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.059 0.837 1.999 1.00 0.00 H new ATOM 584 N VAL A 38 -4.655 3.734 9.047 1.00 0.00 N ATOM 585 CA VAL A 38 -3.493 4.604 9.096 1.00 0.00 C ATOM 586 C VAL A 38 -3.904 6.013 9.475 1.00 0.00 C ATOM 587 O VAL A 38 -5.065 6.276 9.728 1.00 0.00 O ATOM 588 CB VAL A 38 -2.735 4.629 7.745 1.00 0.00 C ATOM 589 CG1 VAL A 38 -2.206 3.245 7.401 1.00 0.00 C ATOM 590 CG2 VAL A 38 -3.626 5.156 6.628 1.00 0.00 C ATOM 0 HA VAL A 38 -2.820 4.203 9.854 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.887 5.306 7.847 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.677 3.284 6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.523 2.912 8.182 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.039 2.546 7.325 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -3.069 5.163 5.691 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.500 4.513 6.526 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -3.947 6.170 6.867 1.00 0.00 H new ATOM 600 N LYS A 39 -2.963 6.926 9.479 1.00 0.00 N ATOM 601 CA LYS A 39 -3.253 8.293 9.860 1.00 0.00 C ATOM 602 C LYS A 39 -3.519 9.117 8.611 1.00 0.00 C ATOM 603 O LYS A 39 -3.084 8.745 7.518 1.00 0.00 O ATOM 604 CB LYS A 39 -2.080 8.896 10.649 1.00 0.00 C ATOM 605 CG LYS A 39 -2.428 10.196 11.376 1.00 0.00 C ATOM 606 CD LYS A 39 -1.191 10.878 11.954 1.00 0.00 C ATOM 607 CE LYS A 39 -0.464 9.996 12.956 1.00 0.00 C ATOM 608 NZ LYS A 39 0.801 10.613 13.439 1.00 0.00 N ATOM 0 H LYS A 39 -1.991 6.751 9.224 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.135 8.303 10.500 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.731 8.165 11.378 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.252 9.084 9.965 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.927 10.875 10.685 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.134 9.984 12.179 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.511 11.141 11.144 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.485 11.809 12.438 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.118 9.801 13.806 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.243 9.033 12.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.261 9.975 14.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.438 10.776 12.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.590 11.520 13.903 1.00 0.00 H new ATOM 622 N MET A 40 -4.254 10.227 8.759 1.00 0.00 N ATOM 623 CA MET A 40 -4.522 11.138 7.638 1.00 0.00 C ATOM 624 C MET A 40 -3.215 11.505 6.957 1.00 0.00 C ATOM 625 O MET A 40 -3.141 11.648 5.736 1.00 0.00 O ATOM 626 CB MET A 40 -5.233 12.403 8.134 1.00 0.00 C ATOM 627 CG MET A 40 -5.646 13.392 7.033 1.00 0.00 C ATOM 628 SD MET A 40 -6.978 12.777 5.964 1.00 0.00 S ATOM 629 CE MET A 40 -6.055 11.978 4.648 1.00 0.00 C ATOM 0 H MET A 40 -4.673 10.516 9.643 1.00 0.00 H new ATOM 0 HA MET A 40 -5.173 10.637 6.921 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.124 12.107 8.688 1.00 0.00 H new ATOM 0 HB3 MET A 40 -4.577 12.918 8.836 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.965 14.326 7.496 1.00 0.00 H new ATOM 0 HG3 MET A 40 -4.776 13.622 6.418 1.00 0.00 H new ATOM 0 HE1 MET A 40 -6.624 12.032 3.720 1.00 0.00 H new ATOM 0 HE2 MET A 40 -5.098 12.482 4.517 1.00 0.00 H new ATOM 0 HE3 MET A 40 -5.882 10.933 4.907 1.00 0.00 H new ATOM 639 N THR A 41 -2.177 11.660 7.749 1.00 0.00 N ATOM 640 CA THR A 41 -0.883 11.933 7.216 1.00 0.00 C ATOM 641 C THR A 41 0.136 10.933 7.761 1.00 0.00 C ATOM 642 O THR A 41 0.381 10.855 8.968 1.00 0.00 O ATOM 643 CB THR A 41 -0.468 13.374 7.553 1.00 0.00 C ATOM 644 OG1 THR A 41 -0.480 13.569 8.978 1.00 0.00 O ATOM 645 CG2 THR A 41 -1.443 14.347 6.920 1.00 0.00 C ATOM 0 H THR A 41 -2.216 11.599 8.766 1.00 0.00 H new ATOM 0 HA THR A 41 -0.916 11.828 6.132 1.00 0.00 H new ATOM 0 HB THR A 41 0.536 13.549 7.167 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.173 12.751 9.423 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.146 15.368 7.161 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.440 14.214 5.838 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.445 14.160 7.305 1.00 0.00 H new ATOM 653 N THR A 42 0.712 10.154 6.866 1.00 0.00 N ATOM 654 CA THR A 42 1.701 9.161 7.219 1.00 0.00 C ATOM 655 C THR A 42 2.270 8.550 5.942 1.00 0.00 C ATOM 656 O THR A 42 1.808 8.862 4.843 1.00 0.00 O ATOM 657 CB THR A 42 1.094 8.048 8.120 1.00 0.00 C ATOM 658 OG1 THR A 42 2.134 7.234 8.678 1.00 0.00 O ATOM 659 CG2 THR A 42 0.130 7.167 7.332 1.00 0.00 C ATOM 0 H THR A 42 0.504 10.195 5.868 1.00 0.00 H new ATOM 0 HA THR A 42 2.495 9.646 7.787 1.00 0.00 H new ATOM 0 HB THR A 42 0.544 8.537 8.924 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.737 6.539 9.244 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.279 6.398 7.988 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.683 7.778 6.939 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.661 6.695 6.506 1.00 0.00 H new ATOM 667 N HIS A 43 3.248 7.676 6.069 1.00 0.00 N ATOM 668 CA HIS A 43 3.819 7.020 4.910 1.00 0.00 C ATOM 669 C HIS A 43 3.120 5.694 4.667 1.00 0.00 C ATOM 670 O HIS A 43 2.942 4.890 5.582 1.00 0.00 O ATOM 671 CB HIS A 43 5.324 6.804 5.075 1.00 0.00 C ATOM 672 CG HIS A 43 6.133 8.067 5.014 1.00 0.00 C ATOM 673 ND1 HIS A 43 7.184 8.331 5.859 1.00 0.00 N ATOM 674 CD2 HIS A 43 6.049 9.134 4.181 1.00 0.00 C ATOM 675 CE1 HIS A 43 7.712 9.500 5.552 1.00 0.00 C ATOM 676 NE2 HIS A 43 7.041 10.007 4.538 1.00 0.00 N ATOM 0 H HIS A 43 3.663 7.404 6.960 1.00 0.00 H new ATOM 0 HA HIS A 43 3.669 7.668 4.047 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.507 6.313 6.031 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.671 6.125 4.296 1.00 0.00 H new ATOM 0 HD2 HIS A 43 5.333 9.270 3.384 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.552 9.963 6.048 1.00 0.00 H new ATOM 0 HE2 HIS A 43 7.230 10.904 4.091 1.00 0.00 H new ATOM 685 N LEU A 44 2.732 5.451 3.424 1.00 0.00 N ATOM 686 CA LEU A 44 2.009 4.233 3.068 1.00 0.00 C ATOM 687 C LEU A 44 2.889 2.982 3.165 1.00 0.00 C ATOM 688 O LEU A 44 2.397 1.853 3.042 1.00 0.00 O ATOM 689 CB LEU A 44 1.396 4.343 1.673 1.00 0.00 C ATOM 690 CG LEU A 44 0.364 5.460 1.483 1.00 0.00 C ATOM 691 CD1 LEU A 44 -0.296 5.348 0.125 1.00 0.00 C ATOM 692 CD2 LEU A 44 -0.680 5.439 2.592 1.00 0.00 C ATOM 0 H LEU A 44 2.905 6.081 2.641 1.00 0.00 H new ATOM 0 HA LEU A 44 1.206 4.125 3.797 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.201 4.492 0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.923 3.392 1.429 1.00 0.00 H new ATOM 0 HG LEU A 44 0.888 6.415 1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.026 6.149 0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.461 5.430 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.799 4.384 0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.399 6.243 2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.199 4.481 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.190 5.579 3.556 1.00 0.00 H new ATOM 704 N LYS A 45 4.187 3.174 3.363 1.00 0.00 N ATOM 705 CA LYS A 45 5.125 2.062 3.482 1.00 0.00 C ATOM 706 C LYS A 45 4.690 1.113 4.603 1.00 0.00 C ATOM 707 O LYS A 45 4.912 -0.095 4.532 1.00 0.00 O ATOM 708 CB LYS A 45 6.543 2.601 3.736 1.00 0.00 C ATOM 709 CG LYS A 45 7.661 1.578 3.529 1.00 0.00 C ATOM 710 CD LYS A 45 7.988 0.798 4.796 1.00 0.00 C ATOM 711 CE LYS A 45 8.594 1.694 5.868 1.00 0.00 C ATOM 712 NZ LYS A 45 9.012 0.919 7.062 1.00 0.00 N ATOM 0 H LYS A 45 4.617 4.095 3.445 1.00 0.00 H new ATOM 0 HA LYS A 45 5.130 1.498 2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.718 3.450 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.597 2.976 4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.369 0.881 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.558 2.091 3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.081 0.332 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.684 -0.007 4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.455 2.221 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.867 2.451 6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.435 1.561 7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.183 0.450 7.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.712 0.202 6.783 1.00 0.00 H new ATOM 726 N LYS A 46 4.039 1.668 5.622 1.00 0.00 N ATOM 727 CA LYS A 46 3.538 0.899 6.736 1.00 0.00 C ATOM 728 C LYS A 46 2.586 -0.200 6.262 1.00 0.00 C ATOM 729 O LYS A 46 2.712 -1.360 6.651 1.00 0.00 O ATOM 730 CB LYS A 46 2.837 1.846 7.724 1.00 0.00 C ATOM 731 CG LYS A 46 2.053 1.154 8.823 1.00 0.00 C ATOM 732 CD LYS A 46 0.617 0.864 8.400 1.00 0.00 C ATOM 733 CE LYS A 46 -0.180 0.225 9.518 1.00 0.00 C ATOM 734 NZ LYS A 46 0.416 -1.058 9.981 1.00 0.00 N ATOM 0 H LYS A 46 3.848 2.668 5.690 1.00 0.00 H new ATOM 0 HA LYS A 46 4.372 0.408 7.237 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.588 2.490 8.183 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.160 2.493 7.167 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.548 0.221 9.090 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.049 1.780 9.716 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.134 1.792 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.620 0.204 7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.242 0.917 10.358 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.200 0.046 9.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.241 -1.530 10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.592 -1.674 9.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.314 -0.867 10.470 1.00 0.00 H new ATOM 748 N LEU A 47 1.638 0.163 5.404 1.00 0.00 N ATOM 749 CA LEU A 47 0.652 -0.791 4.915 1.00 0.00 C ATOM 750 C LEU A 47 1.305 -1.785 3.972 1.00 0.00 C ATOM 751 O LEU A 47 0.849 -2.914 3.832 1.00 0.00 O ATOM 752 CB LEU A 47 -0.518 -0.072 4.224 1.00 0.00 C ATOM 753 CG LEU A 47 -0.263 0.446 2.807 1.00 0.00 C ATOM 754 CD1 LEU A 47 -0.746 -0.554 1.761 1.00 0.00 C ATOM 755 CD2 LEU A 47 -0.919 1.790 2.609 1.00 0.00 C ATOM 0 H LEU A 47 1.533 1.108 5.035 1.00 0.00 H new ATOM 0 HA LEU A 47 0.250 -1.335 5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.366 -0.756 4.189 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.815 0.772 4.847 1.00 0.00 H new ATOM 0 HG LEU A 47 0.813 0.567 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.552 -0.159 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.215 -1.498 1.887 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.816 -0.720 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.727 2.143 1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.994 1.696 2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -0.511 2.503 3.325 1.00 0.00 H new ATOM 767 N LYS A 48 2.383 -1.357 3.314 1.00 0.00 N ATOM 768 CA LYS A 48 3.136 -2.247 2.433 1.00 0.00 C ATOM 769 C LYS A 48 3.666 -3.418 3.242 1.00 0.00 C ATOM 770 O LYS A 48 3.472 -4.583 2.882 1.00 0.00 O ATOM 771 CB LYS A 48 4.298 -1.499 1.749 1.00 0.00 C ATOM 772 CG LYS A 48 3.922 -0.767 0.454 1.00 0.00 C ATOM 773 CD LYS A 48 2.689 0.101 0.627 1.00 0.00 C ATOM 774 CE LYS A 48 2.399 0.925 -0.610 1.00 0.00 C ATOM 775 NZ LYS A 48 1.054 1.561 -0.546 1.00 0.00 N ATOM 0 H LYS A 48 2.751 -0.408 3.374 1.00 0.00 H new ATOM 0 HA LYS A 48 2.472 -2.613 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.709 -0.775 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.091 -2.214 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.759 -0.147 0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.743 -1.497 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.829 -0.530 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.829 0.765 1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.161 1.696 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.459 0.289 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.493 1.271 -1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.569 1.261 0.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.159 2.596 -0.545 1.00 0.00 H new ATOM 789 N GLU A 49 4.341 -3.104 4.345 1.00 0.00 N ATOM 790 CA GLU A 49 4.835 -4.115 5.265 1.00 0.00 C ATOM 791 C GLU A 49 3.703 -4.972 5.768 1.00 0.00 C ATOM 792 O GLU A 49 3.750 -6.193 5.685 1.00 0.00 O ATOM 793 CB GLU A 49 5.512 -3.456 6.451 1.00 0.00 C ATOM 794 CG GLU A 49 6.622 -2.521 6.073 1.00 0.00 C ATOM 795 CD GLU A 49 7.359 -1.987 7.285 1.00 0.00 C ATOM 796 OE1 GLU A 49 8.164 -2.734 7.870 1.00 0.00 O ATOM 797 OE2 GLU A 49 7.122 -0.821 7.667 1.00 0.00 O ATOM 0 H GLU A 49 4.558 -2.147 4.622 1.00 0.00 H new ATOM 0 HA GLU A 49 5.551 -4.738 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.765 -2.906 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.910 -4.231 7.107 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.325 -3.040 5.422 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.214 -1.687 5.502 1.00 0.00 H new ATOM 804 N SER A 50 2.668 -4.323 6.286 1.00 0.00 N ATOM 805 CA SER A 50 1.509 -5.015 6.827 1.00 0.00 C ATOM 806 C SER A 50 0.912 -6.000 5.812 1.00 0.00 C ATOM 807 O SER A 50 0.406 -7.059 6.179 1.00 0.00 O ATOM 808 CB SER A 50 0.457 -4.001 7.279 1.00 0.00 C ATOM 809 OG SER A 50 1.002 -3.097 8.236 1.00 0.00 O ATOM 0 H SER A 50 2.610 -3.306 6.342 1.00 0.00 H new ATOM 0 HA SER A 50 1.836 -5.596 7.689 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.087 -3.446 6.417 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.396 -4.524 7.711 1.00 0.00 H new ATOM 0 HG SER A 50 1.564 -2.436 7.779 1.00 0.00 H new ATOM 815 N TYR A 51 1.000 -5.666 4.532 1.00 0.00 N ATOM 816 CA TYR A 51 0.471 -6.537 3.492 1.00 0.00 C ATOM 817 C TYR A 51 1.363 -7.771 3.355 1.00 0.00 C ATOM 818 O TYR A 51 0.884 -8.904 3.370 1.00 0.00 O ATOM 819 CB TYR A 51 0.378 -5.791 2.147 1.00 0.00 C ATOM 820 CG TYR A 51 -0.509 -6.470 1.101 1.00 0.00 C ATOM 821 CD1 TYR A 51 -0.249 -7.757 0.654 1.00 0.00 C ATOM 822 CD2 TYR A 51 -1.602 -5.807 0.559 1.00 0.00 C ATOM 823 CE1 TYR A 51 -1.052 -8.364 -0.297 1.00 0.00 C ATOM 824 CE2 TYR A 51 -2.406 -6.410 -0.396 1.00 0.00 C ATOM 825 CZ TYR A 51 -2.125 -7.687 -0.816 1.00 0.00 C ATOM 826 OH TYR A 51 -2.914 -8.289 -1.770 1.00 0.00 O ATOM 0 H TYR A 51 1.429 -4.806 4.191 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.535 -6.849 3.774 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -0.003 -4.786 2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.382 -5.682 1.737 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.596 -8.296 1.055 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.830 -4.804 0.887 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.833 -9.368 -0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.250 -5.877 -0.808 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.857 -8.100 -1.581 1.00 0.00 H new ATOM 836 N CYS A 52 2.660 -7.549 3.243 1.00 0.00 N ATOM 837 CA CYS A 52 3.619 -8.640 3.100 1.00 0.00 C ATOM 838 C CYS A 52 3.646 -9.512 4.360 1.00 0.00 C ATOM 839 O CYS A 52 3.803 -10.722 4.290 1.00 0.00 O ATOM 840 CB CYS A 52 5.017 -8.077 2.806 1.00 0.00 C ATOM 841 SG CYS A 52 6.265 -9.329 2.440 1.00 0.00 S ATOM 0 H CYS A 52 3.080 -6.619 3.248 1.00 0.00 H new ATOM 0 HA CYS A 52 3.308 -9.266 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.949 -7.392 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.348 -7.492 3.664 1.00 0.00 H new ATOM 0 HG CYS A 52 5.940 -9.960 1.351 1.00 0.00 H new ATOM 847 N GLN A 53 3.467 -8.891 5.507 1.00 0.00 N ATOM 848 CA GLN A 53 3.477 -9.599 6.783 1.00 0.00 C ATOM 849 C GLN A 53 2.217 -10.446 6.970 1.00 0.00 C ATOM 850 O GLN A 53 2.243 -11.477 7.635 1.00 0.00 O ATOM 851 CB GLN A 53 3.625 -8.607 7.938 1.00 0.00 C ATOM 852 CG GLN A 53 4.949 -7.857 7.929 1.00 0.00 C ATOM 853 CD GLN A 53 6.106 -8.690 8.440 1.00 0.00 C ATOM 854 OE1 GLN A 53 6.766 -9.397 7.679 1.00 0.00 O ATOM 855 NE2 GLN A 53 6.374 -8.594 9.726 1.00 0.00 N ATOM 0 H GLN A 53 3.311 -7.886 5.588 1.00 0.00 H new ATOM 0 HA GLN A 53 4.332 -10.275 6.780 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.808 -7.887 7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.527 -9.143 8.882 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.167 -7.528 6.913 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.856 -6.960 8.541 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.802 -7.996 10.323 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.153 -9.117 10.125 1.00 0.00 H new ATOM 864 N ARG A 54 1.105 -10.001 6.403 1.00 0.00 N ATOM 865 CA ARG A 54 -0.157 -10.725 6.543 1.00 0.00 C ATOM 866 C ARG A 54 -0.379 -11.727 5.421 1.00 0.00 C ATOM 867 O ARG A 54 -0.690 -12.888 5.664 1.00 0.00 O ATOM 868 CB ARG A 54 -1.335 -9.754 6.621 1.00 0.00 C ATOM 869 CG ARG A 54 -1.382 -8.927 7.903 1.00 0.00 C ATOM 870 CD ARG A 54 -1.645 -9.796 9.131 1.00 0.00 C ATOM 871 NE ARG A 54 -0.547 -10.731 9.402 1.00 0.00 N ATOM 872 CZ ARG A 54 -0.702 -11.944 9.941 1.00 0.00 C ATOM 873 NH1 ARG A 54 -1.904 -12.359 10.320 1.00 0.00 N ATOM 874 NH2 ARG A 54 0.351 -12.736 10.094 1.00 0.00 N ATOM 0 H ARG A 54 1.047 -9.149 5.845 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.094 -11.287 7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -1.291 -9.078 5.767 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.263 -10.319 6.532 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.438 -8.397 8.028 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -2.163 -8.171 7.819 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.796 -9.156 10.000 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.568 -10.357 8.985 1.00 0.00 H new ATOM 0 HE ARG A 54 0.399 -10.435 9.163 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.714 -11.751 10.200 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -2.017 -13.286 10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.275 -12.418 9.801 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.237 -13.663 10.505 1.00 0.00 H new ATOM 888 N GLN A 55 -0.211 -11.281 4.193 1.00 0.00 N ATOM 889 CA GLN A 55 -0.443 -12.134 3.037 1.00 0.00 C ATOM 890 C GLN A 55 0.784 -12.972 2.706 1.00 0.00 C ATOM 891 O GLN A 55 0.706 -13.920 1.931 1.00 0.00 O ATOM 892 CB GLN A 55 -0.870 -11.302 1.817 1.00 0.00 C ATOM 893 CG GLN A 55 -2.348 -10.894 1.813 1.00 0.00 C ATOM 894 CD GLN A 55 -2.736 -9.915 2.920 1.00 0.00 C ATOM 895 OE1 GLN A 55 -1.839 -9.013 3.279 1.00 0.00 O flip ATOM 896 NE2 GLN A 55 -3.853 -9.954 3.422 1.00 0.00 N flip ATOM 0 H GLN A 55 0.086 -10.332 3.966 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.255 -12.815 3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.257 -10.402 1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -0.661 -11.873 0.912 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.586 -10.446 0.848 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.960 -11.791 1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.522 -10.663 3.123 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.114 -9.277 4.139 1.00 0.00 H new ATOM 905 N GLY A 56 1.920 -12.614 3.294 1.00 0.00 N ATOM 906 CA GLY A 56 3.154 -13.358 3.072 1.00 0.00 C ATOM 907 C GLY A 56 3.528 -13.454 1.605 1.00 0.00 C ATOM 908 O GLY A 56 3.911 -14.519 1.115 1.00 0.00 O ATOM 0 H GLY A 56 2.012 -11.818 3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.966 -12.877 3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.046 -14.363 3.481 1.00 0.00 H new ATOM 912 N VAL A 57 3.406 -12.353 0.896 1.00 0.00 N ATOM 913 CA VAL A 57 3.727 -12.310 -0.522 1.00 0.00 C ATOM 914 C VAL A 57 4.751 -11.213 -0.805 1.00 0.00 C ATOM 915 O VAL A 57 4.846 -10.244 -0.050 1.00 0.00 O ATOM 916 CB VAL A 57 2.459 -12.094 -1.395 1.00 0.00 C ATOM 917 CG1 VAL A 57 1.621 -13.364 -1.444 1.00 0.00 C ATOM 918 CG2 VAL A 57 1.628 -10.940 -0.860 1.00 0.00 C ATOM 0 H VAL A 57 3.084 -11.465 1.280 1.00 0.00 H new ATOM 0 HA VAL A 57 4.154 -13.277 -0.788 1.00 0.00 H new ATOM 0 HB VAL A 57 2.782 -11.849 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.738 -13.194 -2.060 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.212 -14.173 -1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.313 -13.636 -0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.746 -10.806 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.318 -11.158 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.223 -10.027 -0.872 1.00 0.00 H new ATOM 928 N PRO A 58 5.544 -11.361 -1.880 1.00 0.00 N ATOM 929 CA PRO A 58 6.583 -10.386 -2.247 1.00 0.00 C ATOM 930 C PRO A 58 6.005 -9.025 -2.653 1.00 0.00 C ATOM 931 O PRO A 58 5.493 -8.855 -3.752 1.00 0.00 O ATOM 932 CB PRO A 58 7.286 -11.043 -3.436 1.00 0.00 C ATOM 933 CG PRO A 58 6.289 -11.997 -3.993 1.00 0.00 C ATOM 934 CD PRO A 58 5.503 -12.496 -2.821 1.00 0.00 C ATOM 0 HA PRO A 58 7.243 -10.169 -1.407 1.00 0.00 H new ATOM 0 HB2 PRO A 58 7.581 -10.302 -4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 58 8.194 -11.559 -3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 58 5.640 -11.506 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 58 6.782 -12.819 -4.512 1.00 0.00 H new ATOM 0 HD2 PRO A 58 4.481 -12.750 -3.101 1.00 0.00 H new ATOM 0 HD3 PRO A 58 5.948 -13.393 -2.390 1.00 0.00 H new ATOM 942 N MET A 59 6.096 -8.055 -1.756 1.00 0.00 N ATOM 943 CA MET A 59 5.558 -6.718 -1.990 1.00 0.00 C ATOM 944 C MET A 59 6.367 -5.912 -3.005 1.00 0.00 C ATOM 945 O MET A 59 5.960 -4.829 -3.406 1.00 0.00 O ATOM 946 CB MET A 59 5.418 -5.953 -0.670 1.00 0.00 C ATOM 947 CG MET A 59 3.975 -5.827 -0.150 1.00 0.00 C ATOM 948 SD MET A 59 3.108 -7.405 0.023 1.00 0.00 S ATOM 949 CE MET A 59 2.377 -7.604 -1.601 1.00 0.00 C ATOM 0 H MET A 59 6.543 -8.169 -0.846 1.00 0.00 H new ATOM 0 HA MET A 59 4.569 -6.854 -2.428 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.021 -6.452 0.089 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.832 -4.953 -0.800 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.992 -5.327 0.818 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.411 -5.188 -0.829 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.458 -8.184 -1.518 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.151 -6.624 -2.021 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.077 -8.126 -2.254 1.00 0.00 H new ATOM 959 N ASN A 60 7.526 -6.413 -3.404 1.00 0.00 N ATOM 960 CA ASN A 60 8.355 -5.694 -4.380 1.00 0.00 C ATOM 961 C ASN A 60 8.017 -6.122 -5.805 1.00 0.00 C ATOM 962 O ASN A 60 8.143 -5.340 -6.752 1.00 0.00 O ATOM 963 CB ASN A 60 9.853 -5.908 -4.123 1.00 0.00 C ATOM 964 CG ASN A 60 10.276 -5.645 -2.690 1.00 0.00 C ATOM 965 OD1 ASN A 60 9.479 -4.904 -1.957 1.00 0.00 O flip ATOM 966 ND2 ASN A 60 11.315 -6.131 -2.244 1.00 0.00 N flip ATOM 0 H ASN A 60 7.915 -7.298 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 60 8.133 -4.633 -4.261 1.00 0.00 H new ATOM 0 HB2 ASN A 60 10.114 -6.933 -4.386 1.00 0.00 H new ATOM 0 HB3 ASN A 60 10.422 -5.255 -4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 60 11.910 -6.702 -2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 60 11.581 -5.963 -1.274 1.00 0.00 H new ATOM 973 N SER A 61 7.607 -7.378 -5.959 1.00 0.00 N ATOM 974 CA SER A 61 7.222 -7.927 -7.260 1.00 0.00 C ATOM 975 C SER A 61 6.072 -7.141 -7.900 1.00 0.00 C ATOM 976 O SER A 61 5.911 -7.124 -9.122 1.00 0.00 O ATOM 977 CB SER A 61 6.839 -9.394 -7.107 1.00 0.00 C ATOM 978 OG SER A 61 7.957 -10.166 -6.696 1.00 0.00 O ATOM 0 H SER A 61 7.532 -8.044 -5.190 1.00 0.00 H new ATOM 0 HA SER A 61 8.081 -7.840 -7.925 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.036 -9.491 -6.376 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.456 -9.775 -8.054 1.00 0.00 H new ATOM 0 HG SER A 61 7.690 -11.104 -6.602 1.00 0.00 H new ATOM 984 N LEU A 62 5.276 -6.495 -7.082 1.00 0.00 N ATOM 985 CA LEU A 62 4.170 -5.713 -7.563 1.00 0.00 C ATOM 986 C LEU A 62 4.264 -4.272 -7.074 1.00 0.00 C ATOM 987 O LEU A 62 5.093 -3.943 -6.226 1.00 0.00 O ATOM 988 CB LEU A 62 2.805 -6.353 -7.187 1.00 0.00 C ATOM 989 CG LEU A 62 2.654 -7.025 -5.804 1.00 0.00 C ATOM 990 CD1 LEU A 62 3.306 -8.396 -5.782 1.00 0.00 C ATOM 991 CD2 LEU A 62 3.187 -6.141 -4.685 1.00 0.00 C ATOM 0 H LEU A 62 5.379 -6.498 -6.067 1.00 0.00 H new ATOM 0 HA LEU A 62 4.228 -5.700 -8.651 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.044 -5.576 -7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.571 -7.101 -7.945 1.00 0.00 H new ATOM 0 HG LEU A 62 1.587 -7.162 -5.627 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.182 -8.842 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.836 -9.034 -6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.368 -8.297 -6.005 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.062 -6.649 -3.729 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.245 -5.939 -4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.636 -5.201 -4.670 1.00 0.00 H new ATOM 1003 N ARG A 63 3.425 -3.409 -7.605 1.00 0.00 N ATOM 1004 CA ARG A 63 3.426 -2.017 -7.201 1.00 0.00 C ATOM 1005 C ARG A 63 2.054 -1.597 -6.723 1.00 0.00 C ATOM 1006 O ARG A 63 1.053 -2.253 -7.009 1.00 0.00 O ATOM 1007 CB ARG A 63 3.899 -1.089 -8.332 1.00 0.00 C ATOM 1008 CG ARG A 63 3.043 -1.124 -9.591 1.00 0.00 C ATOM 1009 CD ARG A 63 3.452 -2.259 -10.512 1.00 0.00 C ATOM 1010 NE ARG A 63 2.674 -2.273 -11.752 1.00 0.00 N ATOM 1011 CZ ARG A 63 2.846 -1.418 -12.766 1.00 0.00 C ATOM 1012 NH1 ARG A 63 3.761 -0.457 -12.686 1.00 0.00 N ATOM 1013 NH2 ARG A 63 2.102 -1.529 -13.854 1.00 0.00 N ATOM 0 H ARG A 63 2.734 -3.645 -8.317 1.00 0.00 H new ATOM 0 HA ARG A 63 4.134 -1.924 -6.377 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.925 -0.066 -7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.922 -1.357 -8.598 1.00 0.00 H new ATOM 0 HG2 ARG A 63 1.994 -1.237 -9.316 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.133 -0.175 -10.120 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.511 -2.167 -10.751 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.324 -3.209 -9.994 1.00 0.00 H new ATOM 0 HE ARG A 63 1.950 -2.985 -11.850 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.336 -0.369 -11.848 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.888 0.192 -13.462 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.399 -2.265 -13.918 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.231 -0.878 -14.629 1.00 0.00 H new ATOM 1027 N PHE A 64 2.001 -0.480 -6.024 1.00 0.00 N ATOM 1028 CA PHE A 64 0.763 0.017 -5.467 1.00 0.00 C ATOM 1029 C PHE A 64 0.332 1.273 -6.202 1.00 0.00 C ATOM 1030 O PHE A 64 1.000 2.314 -6.134 1.00 0.00 O ATOM 1031 CB PHE A 64 0.924 0.307 -3.969 1.00 0.00 C ATOM 1032 CG PHE A 64 1.104 -0.926 -3.113 1.00 0.00 C ATOM 1033 CD1 PHE A 64 2.268 -1.682 -3.181 1.00 0.00 C ATOM 1034 CD2 PHE A 64 0.110 -1.318 -2.227 1.00 0.00 C ATOM 1035 CE1 PHE A 64 2.432 -2.801 -2.389 1.00 0.00 C ATOM 1036 CE2 PHE A 64 0.270 -2.439 -1.434 1.00 0.00 C ATOM 1037 CZ PHE A 64 1.432 -3.181 -1.514 1.00 0.00 C ATOM 0 H PHE A 64 2.813 0.105 -5.828 1.00 0.00 H new ATOM 0 HA PHE A 64 -0.006 -0.746 -5.588 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.784 0.962 -3.828 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.047 0.853 -3.620 1.00 0.00 H new ATOM 0 HD1 PHE A 64 3.054 -1.391 -3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -0.800 -0.740 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 64 3.342 -3.379 -2.453 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.514 -2.734 -0.752 1.00 0.00 H new ATOM 0 HZ PHE A 64 1.559 -4.056 -0.894 1.00 0.00 H new ATOM 1047 N LEU A 65 -0.765 1.172 -6.924 1.00 0.00 N ATOM 1048 CA LEU A 65 -1.279 2.283 -7.695 1.00 0.00 C ATOM 1049 C LEU A 65 -2.671 2.661 -7.234 1.00 0.00 C ATOM 1050 O LEU A 65 -3.525 1.807 -7.002 1.00 0.00 O ATOM 1051 CB LEU A 65 -1.312 1.943 -9.188 1.00 0.00 C ATOM 1052 CG LEU A 65 -0.005 1.401 -9.787 1.00 0.00 C ATOM 1053 CD1 LEU A 65 -0.166 1.134 -11.273 1.00 0.00 C ATOM 1054 CD2 LEU A 65 1.141 2.369 -9.544 1.00 0.00 C ATOM 0 H LEU A 65 -1.323 0.321 -6.992 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.610 3.129 -7.538 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.097 1.206 -9.355 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -1.595 2.840 -9.738 1.00 0.00 H new ATOM 0 HG LEU A 65 0.229 0.459 -9.291 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.771 0.751 -11.677 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.956 0.398 -11.427 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.429 2.061 -11.783 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.056 1.965 -9.976 1.00 0.00 H new ATOM 0 HD22 LEU A 65 0.912 3.328 -10.009 1.00 0.00 H new ATOM 0 HD23 LEU A 65 1.278 2.509 -8.472 1.00 0.00 H new ATOM 1066 N PHE A 66 -2.896 3.933 -7.095 1.00 0.00 N ATOM 1067 CA PHE A 66 -4.194 4.443 -6.704 1.00 0.00 C ATOM 1068 C PHE A 66 -4.818 5.153 -7.867 1.00 0.00 C ATOM 1069 O PHE A 66 -4.413 6.249 -8.204 1.00 0.00 O ATOM 1070 CB PHE A 66 -4.074 5.401 -5.511 1.00 0.00 C ATOM 1071 CG PHE A 66 -5.328 6.192 -5.235 1.00 0.00 C ATOM 1072 CD1 PHE A 66 -6.570 5.579 -5.242 1.00 0.00 C ATOM 1073 CD2 PHE A 66 -5.259 7.550 -4.980 1.00 0.00 C ATOM 1074 CE1 PHE A 66 -7.714 6.302 -5.000 1.00 0.00 C ATOM 1075 CE2 PHE A 66 -6.404 8.281 -4.734 1.00 0.00 C ATOM 1076 CZ PHE A 66 -7.634 7.655 -4.745 1.00 0.00 C ATOM 0 H PHE A 66 -2.191 4.654 -7.247 1.00 0.00 H new ATOM 0 HA PHE A 66 -4.821 3.604 -6.402 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -3.815 4.827 -4.621 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -3.252 6.093 -5.694 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -6.641 4.520 -5.440 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -4.299 8.044 -4.973 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -8.676 5.810 -5.010 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -6.337 9.340 -4.533 1.00 0.00 H new ATOM 0 HZ PHE A 66 -8.532 8.224 -4.554 1.00 0.00 H new ATOM 1086 N GLU A 67 -5.790 4.508 -8.502 1.00 0.00 N ATOM 1087 CA GLU A 67 -6.503 5.060 -9.668 1.00 0.00 C ATOM 1088 C GLU A 67 -5.530 5.631 -10.732 1.00 0.00 C ATOM 1089 O GLU A 67 -5.885 6.522 -11.506 1.00 0.00 O ATOM 1090 CB GLU A 67 -7.545 6.125 -9.234 1.00 0.00 C ATOM 1091 CG GLU A 67 -6.958 7.432 -8.714 1.00 0.00 C ATOM 1092 CD GLU A 67 -7.966 8.554 -8.688 1.00 0.00 C ATOM 1093 OE1 GLU A 67 -8.683 8.698 -7.673 1.00 0.00 O ATOM 1094 OE2 GLU A 67 -8.044 9.304 -9.685 1.00 0.00 O ATOM 0 H GLU A 67 -6.114 3.581 -8.227 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.038 4.233 -10.136 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -8.189 6.348 -10.084 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -8.178 5.695 -8.458 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.569 7.276 -7.708 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.115 7.721 -9.341 1.00 0.00 H new ATOM 1101 N GLY A 68 -4.321 5.074 -10.799 1.00 0.00 N ATOM 1102 CA GLY A 68 -3.322 5.559 -11.739 1.00 0.00 C ATOM 1103 C GLY A 68 -2.206 6.359 -11.071 1.00 0.00 C ATOM 1104 O GLY A 68 -1.287 6.833 -11.737 1.00 0.00 O ATOM 0 H GLY A 68 -4.015 4.294 -10.217 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -2.886 4.710 -12.266 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -3.810 6.183 -12.488 1.00 0.00 H new ATOM 1108 N GLN A 69 -2.276 6.506 -9.758 1.00 0.00 N ATOM 1109 CA GLN A 69 -1.256 7.224 -8.998 1.00 0.00 C ATOM 1110 C GLN A 69 -0.137 6.272 -8.614 1.00 0.00 C ATOM 1111 O GLN A 69 -0.383 5.109 -8.305 1.00 0.00 O ATOM 1112 CB GLN A 69 -1.865 7.846 -7.730 1.00 0.00 C ATOM 1113 CG GLN A 69 -2.809 9.016 -7.988 1.00 0.00 C ATOM 1114 CD GLN A 69 -2.100 10.257 -8.516 1.00 0.00 C ATOM 1115 OE1 GLN A 69 -0.867 10.460 -8.098 1.00 0.00 O flip ATOM 1116 NE2 GLN A 69 -2.668 11.031 -9.282 1.00 0.00 N flip ATOM 0 H GLN A 69 -3.036 6.135 -9.188 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.856 8.023 -9.622 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -2.406 7.072 -7.186 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -1.056 8.185 -7.083 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -3.570 8.708 -8.705 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -3.326 9.268 -7.062 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -3.623 10.840 -9.584 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.184 11.864 -9.616 1.00 0.00 H new ATOM 1125 N ARG A 70 1.085 6.758 -8.620 1.00 0.00 N ATOM 1126 CA ARG A 70 2.228 5.937 -8.291 1.00 0.00 C ATOM 1127 C ARG A 70 2.576 6.066 -6.818 1.00 0.00 C ATOM 1128 O ARG A 70 2.952 7.136 -6.345 1.00 0.00 O ATOM 1129 CB ARG A 70 3.430 6.325 -9.161 1.00 0.00 C ATOM 1130 CG ARG A 70 4.705 5.557 -8.841 1.00 0.00 C ATOM 1131 CD ARG A 70 4.523 4.057 -9.026 1.00 0.00 C ATOM 1132 NE ARG A 70 5.750 3.316 -8.724 1.00 0.00 N ATOM 1133 CZ ARG A 70 5.848 2.342 -7.813 1.00 0.00 C ATOM 1134 NH1 ARG A 70 4.794 1.991 -7.084 1.00 0.00 N ATOM 1135 NH2 ARG A 70 7.003 1.721 -7.630 1.00 0.00 N ATOM 0 H ARG A 70 1.313 7.725 -8.851 1.00 0.00 H new ATOM 0 HA ARG A 70 1.973 4.896 -8.492 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.174 6.162 -10.208 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.622 7.391 -9.042 1.00 0.00 H new ATOM 0 HG2 ARG A 70 5.512 5.907 -9.485 1.00 0.00 H new ATOM 0 HG3 ARG A 70 5.005 5.763 -7.814 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.719 3.706 -8.379 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.219 3.852 -10.052 1.00 0.00 H new ATOM 0 HE ARG A 70 6.591 3.561 -9.247 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.901 2.466 -7.217 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.878 1.247 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.818 1.986 -8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.078 0.978 -6.935 1.00 0.00 H new ATOM 1149 N ILE A 71 2.434 4.980 -6.082 1.00 0.00 N ATOM 1150 CA ILE A 71 2.767 4.968 -4.672 1.00 0.00 C ATOM 1151 C ILE A 71 3.950 4.043 -4.425 1.00 0.00 C ATOM 1152 O ILE A 71 3.790 2.820 -4.332 1.00 0.00 O ATOM 1153 CB ILE A 71 1.576 4.510 -3.773 1.00 0.00 C ATOM 1154 CG1 ILE A 71 0.397 5.493 -3.846 1.00 0.00 C ATOM 1155 CG2 ILE A 71 2.031 4.349 -2.327 1.00 0.00 C ATOM 1156 CD1 ILE A 71 -0.439 5.378 -5.100 1.00 0.00 C ATOM 0 H ILE A 71 2.088 4.090 -6.441 1.00 0.00 H new ATOM 0 HA ILE A 71 3.015 5.995 -4.402 1.00 0.00 H new ATOM 0 HB ILE A 71 1.233 3.547 -4.151 1.00 0.00 H new ATOM 0 HG12 ILE A 71 -0.246 5.334 -2.980 1.00 0.00 H new ATOM 0 HG13 ILE A 71 0.783 6.510 -3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 71 1.188 4.029 -1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 71 2.822 3.601 -2.276 1.00 0.00 H new ATOM 0 HG23 ILE A 71 2.409 5.302 -1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 71 -1.247 6.108 -5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 71 0.186 5.568 -5.973 1.00 0.00 H new ATOM 0 HD13 ILE A 71 -0.859 4.374 -5.166 1.00 0.00 H new ATOM 1168 N ALA A 72 5.136 4.604 -4.339 1.00 0.00 N ATOM 1169 CA ALA A 72 6.318 3.810 -4.096 1.00 0.00 C ATOM 1170 C ALA A 72 6.759 3.917 -2.641 1.00 0.00 C ATOM 1171 O ALA A 72 7.683 4.650 -2.310 1.00 0.00 O ATOM 1172 CB ALA A 72 7.440 4.222 -5.039 1.00 0.00 C ATOM 0 H ALA A 72 5.306 5.605 -4.434 1.00 0.00 H new ATOM 0 HA ALA A 72 6.074 2.766 -4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.323 3.614 -4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.121 4.075 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.681 5.273 -4.880 1.00 0.00 H new ATOM 1178 N ASP A 73 6.049 3.181 -1.771 1.00 0.00 N ATOM 1179 CA ASP A 73 6.330 3.076 -0.309 1.00 0.00 C ATOM 1180 C ASP A 73 6.690 4.410 0.381 1.00 0.00 C ATOM 1181 O ASP A 73 7.373 4.420 1.399 1.00 0.00 O ATOM 1182 CB ASP A 73 7.413 2.010 -0.023 1.00 0.00 C ATOM 1183 CG ASP A 73 8.799 2.358 -0.553 1.00 0.00 C ATOM 1184 OD1 ASP A 73 9.095 2.035 -1.725 1.00 0.00 O ATOM 1185 OD2 ASP A 73 9.614 2.924 0.214 1.00 0.00 O ATOM 0 H ASP A 73 5.243 2.626 -2.059 1.00 0.00 H new ATOM 0 HA ASP A 73 5.383 2.765 0.133 1.00 0.00 H new ATOM 0 HB2 ASP A 73 7.478 1.856 1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 73 7.097 1.063 -0.461 1.00 0.00 H new ATOM 1190 N ASN A 74 6.182 5.527 -0.113 1.00 0.00 N ATOM 1191 CA ASN A 74 6.515 6.816 0.493 1.00 0.00 C ATOM 1192 C ASN A 74 5.380 7.820 0.370 1.00 0.00 C ATOM 1193 O ASN A 74 5.275 8.744 1.169 1.00 0.00 O ATOM 1194 CB ASN A 74 7.804 7.394 -0.105 1.00 0.00 C ATOM 1195 CG ASN A 74 7.639 7.885 -1.523 1.00 0.00 C ATOM 1196 OD1 ASN A 74 6.838 7.358 -2.298 1.00 0.00 O ATOM 1197 ND2 ASN A 74 8.389 8.894 -1.871 1.00 0.00 N ATOM 0 H ASN A 74 5.551 5.574 -0.913 1.00 0.00 H new ATOM 0 HA ASN A 74 6.676 6.629 1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 74 8.148 8.219 0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 74 8.581 6.630 -0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 74 8.325 9.275 -2.815 1.00 0.00 H new ATOM 0 HD22 ASN A 74 9.039 9.302 -1.199 1.00 0.00 H new ATOM 1204 N HIS A 75 4.518 7.630 -0.626 1.00 0.00 N ATOM 1205 CA HIS A 75 3.396 8.529 -0.851 1.00 0.00 C ATOM 1206 C HIS A 75 2.469 8.557 0.359 1.00 0.00 C ATOM 1207 O HIS A 75 2.376 7.583 1.115 1.00 0.00 O ATOM 1208 CB HIS A 75 2.619 8.103 -2.097 1.00 0.00 C ATOM 1209 CG HIS A 75 2.409 9.207 -3.086 1.00 0.00 C ATOM 1210 ND1 HIS A 75 2.810 9.126 -4.401 1.00 0.00 N ATOM 1211 CD2 HIS A 75 1.826 10.419 -2.952 1.00 0.00 C ATOM 1212 CE1 HIS A 75 2.487 10.236 -5.028 1.00 0.00 C ATOM 1213 NE2 HIS A 75 1.887 11.038 -4.175 1.00 0.00 N ATOM 0 H HIS A 75 4.578 6.858 -1.290 1.00 0.00 H new ATOM 0 HA HIS A 75 3.791 9.533 -1.004 1.00 0.00 H new ATOM 0 HB2 HIS A 75 3.153 7.287 -2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 75 1.648 7.712 -1.792 1.00 0.00 H new ATOM 0 HD1 HIS A 75 3.284 8.328 -4.824 1.00 0.00 H new ATOM 0 HD2 HIS A 75 1.393 10.825 -2.050 1.00 0.00 H new ATOM 0 HE1 HIS A 75 2.682 10.453 -6.068 1.00 0.00 H new ATOM 1222 N THR A 76 1.798 9.674 0.547 1.00 0.00 N ATOM 1223 CA THR A 76 0.897 9.853 1.671 1.00 0.00 C ATOM 1224 C THR A 76 -0.553 9.901 1.203 1.00 0.00 C ATOM 1225 O THR A 76 -0.833 10.297 0.067 1.00 0.00 O ATOM 1226 CB THR A 76 1.215 11.157 2.434 1.00 0.00 C ATOM 1227 OG1 THR A 76 1.055 12.280 1.563 1.00 0.00 O ATOM 1228 CG2 THR A 76 2.632 11.137 2.974 1.00 0.00 C ATOM 0 H THR A 76 1.860 10.482 -0.072 1.00 0.00 H new ATOM 0 HA THR A 76 1.038 9.001 2.336 1.00 0.00 H new ATOM 0 HB THR A 76 0.523 11.238 3.272 1.00 0.00 H new ATOM 0 HG1 THR A 76 1.256 13.105 2.052 1.00 0.00 H new ATOM 0 HG21 THR A 76 2.831 12.067 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 76 2.750 10.295 3.656 1.00 0.00 H new ATOM 0 HG23 THR A 76 3.335 11.035 2.147 1.00 0.00 H new ATOM 1236 N PRO A 77 -1.498 9.513 2.080 1.00 0.00 N ATOM 1237 CA PRO A 77 -2.929 9.517 1.756 1.00 0.00 C ATOM 1238 C PRO A 77 -3.458 10.923 1.470 1.00 0.00 C ATOM 1239 O PRO A 77 -4.410 11.102 0.707 1.00 0.00 O ATOM 1240 CB PRO A 77 -3.598 8.933 3.017 1.00 0.00 C ATOM 1241 CG PRO A 77 -2.590 9.085 4.103 1.00 0.00 C ATOM 1242 CD PRO A 77 -1.242 9.029 3.448 1.00 0.00 C ATOM 0 HA PRO A 77 -3.137 8.945 0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -4.518 9.466 3.257 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -3.865 7.886 2.872 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -2.726 10.030 4.629 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.695 8.291 4.843 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -0.518 9.658 3.966 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -0.840 8.016 3.446 1.00 0.00 H new ATOM 1250 N LYS A 78 -2.811 11.930 2.049 1.00 0.00 N ATOM 1251 CA LYS A 78 -3.246 13.311 1.886 1.00 0.00 C ATOM 1252 C LYS A 78 -2.805 13.855 0.538 1.00 0.00 C ATOM 1253 O LYS A 78 -3.496 14.652 -0.086 1.00 0.00 O ATOM 1254 CB LYS A 78 -2.689 14.200 3.009 1.00 0.00 C ATOM 1255 CG LYS A 78 -1.169 14.276 3.040 1.00 0.00 C ATOM 1256 CD LYS A 78 -0.686 15.547 3.715 1.00 0.00 C ATOM 1257 CE LYS A 78 0.823 15.553 3.859 1.00 0.00 C ATOM 1258 NZ LYS A 78 1.306 16.775 4.546 1.00 0.00 N ATOM 0 H LYS A 78 -1.984 11.814 2.635 1.00 0.00 H new ATOM 0 HA LYS A 78 -4.335 13.324 1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -3.091 15.207 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.044 13.822 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -0.772 13.409 3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -0.781 14.234 2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -1.002 16.413 3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -1.148 15.638 4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 78 1.138 14.673 4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 78 1.282 15.485 2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 2.342 16.742 4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 1.027 17.614 3.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 0.888 16.827 5.497 1.00 0.00 H new ATOM 1272 N GLU A 79 -1.653 13.400 0.076 1.00 0.00 N ATOM 1273 CA GLU A 79 -1.099 13.867 -1.172 1.00 0.00 C ATOM 1274 C GLU A 79 -1.801 13.200 -2.333 1.00 0.00 C ATOM 1275 O GLU A 79 -1.902 13.752 -3.424 1.00 0.00 O ATOM 1276 CB GLU A 79 0.391 13.563 -1.219 1.00 0.00 C ATOM 1277 CG GLU A 79 1.096 14.112 -2.443 1.00 0.00 C ATOM 1278 CD GLU A 79 1.057 15.620 -2.494 1.00 0.00 C ATOM 1279 OE1 GLU A 79 1.980 16.259 -1.945 1.00 0.00 O ATOM 1280 OE2 GLU A 79 0.104 16.173 -3.070 1.00 0.00 O ATOM 0 H GLU A 79 -1.083 12.702 0.555 1.00 0.00 H new ATOM 0 HA GLU A 79 -1.245 14.945 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.863 13.974 -0.326 1.00 0.00 H new ATOM 0 HB3 GLU A 79 0.532 12.483 -1.186 1.00 0.00 H new ATOM 0 HG2 GLU A 79 2.133 13.777 -2.444 1.00 0.00 H new ATOM 0 HG3 GLU A 79 0.629 13.707 -3.341 1.00 0.00 H new ATOM 1287 N LEU A 80 -2.287 12.003 -2.096 1.00 0.00 N ATOM 1288 CA LEU A 80 -2.982 11.250 -3.117 1.00 0.00 C ATOM 1289 C LEU A 80 -4.396 11.747 -3.309 1.00 0.00 C ATOM 1290 O LEU A 80 -5.050 11.421 -4.300 1.00 0.00 O ATOM 1291 CB LEU A 80 -3.000 9.787 -2.743 1.00 0.00 C ATOM 1292 CG LEU A 80 -1.644 9.116 -2.701 1.00 0.00 C ATOM 1293 CD1 LEU A 80 -1.736 7.822 -1.942 1.00 0.00 C ATOM 1294 CD2 LEU A 80 -1.131 8.874 -4.109 1.00 0.00 C ATOM 0 H LEU A 80 -2.213 11.526 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.450 11.386 -4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -3.469 9.684 -1.764 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -3.629 9.254 -3.456 1.00 0.00 H new ATOM 0 HG LEU A 80 -0.940 9.772 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.756 7.345 -1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -2.070 8.020 -0.924 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -2.449 7.161 -2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.155 8.391 -4.063 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.829 8.231 -4.645 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.040 9.826 -4.632 1.00 0.00 H new ATOM 1306 N GLY A 81 -4.878 12.559 -2.378 1.00 0.00 N ATOM 1307 CA GLY A 81 -6.223 13.056 -2.503 1.00 0.00 C ATOM 1308 C GLY A 81 -7.253 12.018 -2.116 1.00 0.00 C ATOM 1309 O GLY A 81 -8.417 12.122 -2.493 1.00 0.00 O ATOM 0 H GLY A 81 -4.368 12.875 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -6.343 13.937 -1.873 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -6.397 13.373 -3.531 1.00 0.00 H new ATOM 1313 N MET A 82 -6.839 10.998 -1.372 1.00 0.00 N ATOM 1314 CA MET A 82 -7.747 9.917 -1.033 1.00 0.00 C ATOM 1315 C MET A 82 -8.234 10.062 0.405 1.00 0.00 C ATOM 1316 O MET A 82 -7.703 10.872 1.173 1.00 0.00 O ATOM 1317 CB MET A 82 -7.094 8.550 -1.275 1.00 0.00 C ATOM 1318 CG MET A 82 -5.979 8.185 -0.318 1.00 0.00 C ATOM 1319 SD MET A 82 -5.156 6.653 -0.802 1.00 0.00 S ATOM 1320 CE MET A 82 -4.274 6.245 0.690 1.00 0.00 C ATOM 0 H MET A 82 -5.895 10.900 -0.999 1.00 0.00 H new ATOM 0 HA MET A 82 -8.616 9.978 -1.688 1.00 0.00 H new ATOM 0 HB2 MET A 82 -7.866 7.782 -1.217 1.00 0.00 H new ATOM 0 HB3 MET A 82 -6.699 8.529 -2.291 1.00 0.00 H new ATOM 0 HG2 MET A 82 -5.250 8.994 -0.284 1.00 0.00 H new ATOM 0 HG3 MET A 82 -6.384 8.078 0.688 1.00 0.00 H new ATOM 0 HE1 MET A 82 -4.157 5.164 0.759 1.00 0.00 H new ATOM 0 HE2 MET A 82 -3.291 6.716 0.672 1.00 0.00 H new ATOM 0 HE3 MET A 82 -4.833 6.606 1.553 1.00 0.00 H new ATOM 1330 N GLU A 83 -9.232 9.283 0.783 1.00 0.00 N ATOM 1331 CA GLU A 83 -9.829 9.405 2.108 1.00 0.00 C ATOM 1332 C GLU A 83 -10.053 8.018 2.719 1.00 0.00 C ATOM 1333 O GLU A 83 -9.422 7.047 2.323 1.00 0.00 O ATOM 1334 CB GLU A 83 -11.159 10.167 2.006 1.00 0.00 C ATOM 1335 CG GLU A 83 -11.480 11.032 3.222 1.00 0.00 C ATOM 1336 CD GLU A 83 -12.866 11.626 3.157 1.00 0.00 C ATOM 1337 OE1 GLU A 83 -13.819 10.965 3.613 1.00 0.00 O ATOM 1338 OE2 GLU A 83 -13.009 12.760 2.653 1.00 0.00 O ATOM 0 H GLU A 83 -9.648 8.560 0.196 1.00 0.00 H new ATOM 0 HA GLU A 83 -9.151 9.960 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -11.134 10.801 1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -11.966 9.449 1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 83 -11.388 10.431 4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -10.747 11.835 3.297 1.00 0.00 H new ATOM 1345 N GLU A 84 -10.934 7.930 3.705 1.00 0.00 N ATOM 1346 CA GLU A 84 -11.238 6.671 4.346 1.00 0.00 C ATOM 1347 C GLU A 84 -12.120 5.813 3.452 1.00 0.00 C ATOM 1348 O GLU A 84 -12.826 6.328 2.578 1.00 0.00 O ATOM 1349 CB GLU A 84 -11.901 6.903 5.705 1.00 0.00 C ATOM 1350 CG GLU A 84 -13.096 7.841 5.666 1.00 0.00 C ATOM 1351 CD GLU A 84 -13.507 8.293 7.044 1.00 0.00 C ATOM 1352 OE1 GLU A 84 -13.882 7.436 7.862 1.00 0.00 O ATOM 1353 OE2 GLU A 84 -13.451 9.512 7.318 1.00 0.00 O ATOM 0 H GLU A 84 -11.452 8.726 4.077 1.00 0.00 H new ATOM 0 HA GLU A 84 -10.303 6.137 4.513 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -12.221 5.942 6.109 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -11.159 7.307 6.394 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -12.853 8.712 5.057 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -13.935 7.339 5.184 1.00 0.00 H new ATOM 1360 N GLU A 85 -12.083 4.502 3.682 1.00 0.00 N ATOM 1361 CA GLU A 85 -12.814 3.523 2.891 1.00 0.00 C ATOM 1362 C GLU A 85 -12.357 3.575 1.430 1.00 0.00 C ATOM 1363 O GLU A 85 -13.085 3.178 0.512 1.00 0.00 O ATOM 1364 CB GLU A 85 -14.328 3.749 3.015 1.00 0.00 C ATOM 1365 CG GLU A 85 -15.159 2.506 2.739 1.00 0.00 C ATOM 1366 CD GLU A 85 -16.642 2.755 2.866 1.00 0.00 C ATOM 1367 OE1 GLU A 85 -17.147 2.795 4.003 1.00 0.00 O ATOM 1368 OE2 GLU A 85 -17.311 2.917 1.825 1.00 0.00 O ATOM 0 H GLU A 85 -11.535 4.087 4.436 1.00 0.00 H new ATOM 0 HA GLU A 85 -12.598 2.526 3.276 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -14.551 4.108 4.020 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -14.626 4.535 2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -14.941 2.144 1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -14.867 1.718 3.433 1.00 0.00 H new ATOM 1375 N ASP A 86 -11.127 4.039 1.214 1.00 0.00 N ATOM 1376 CA ASP A 86 -10.589 4.165 -0.121 1.00 0.00 C ATOM 1377 C ASP A 86 -10.005 2.849 -0.587 1.00 0.00 C ATOM 1378 O ASP A 86 -9.746 1.948 0.221 1.00 0.00 O ATOM 1379 CB ASP A 86 -9.521 5.236 -0.158 1.00 0.00 C ATOM 1380 CG ASP A 86 -9.699 6.164 -1.340 1.00 0.00 C ATOM 1381 OD1 ASP A 86 -9.595 5.691 -2.490 1.00 0.00 O ATOM 1382 OD2 ASP A 86 -9.968 7.374 -1.119 1.00 0.00 O ATOM 0 H ASP A 86 -10.490 4.332 1.955 1.00 0.00 H new ATOM 0 HA ASP A 86 -11.402 4.446 -0.790 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -9.553 5.813 0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -8.538 4.768 -0.208 1.00 0.00 H new ATOM 1387 N VAL A 87 -9.796 2.719 -1.882 1.00 0.00 N ATOM 1388 CA VAL A 87 -9.256 1.499 -2.435 1.00 0.00 C ATOM 1389 C VAL A 87 -7.976 1.753 -3.237 1.00 0.00 C ATOM 1390 O VAL A 87 -7.860 2.730 -3.981 1.00 0.00 O ATOM 1391 CB VAL A 87 -10.305 0.761 -3.318 1.00 0.00 C ATOM 1392 CG1 VAL A 87 -10.792 1.651 -4.452 1.00 0.00 C ATOM 1393 CG2 VAL A 87 -9.738 -0.545 -3.864 1.00 0.00 C ATOM 0 H VAL A 87 -9.993 3.446 -2.570 1.00 0.00 H new ATOM 0 HA VAL A 87 -9.003 0.858 -1.590 1.00 0.00 H new ATOM 0 HB VAL A 87 -11.160 0.522 -2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -11.523 1.109 -5.052 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -11.254 2.547 -4.038 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -9.947 1.935 -5.080 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -10.491 -1.040 -4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 87 -8.857 -0.334 -4.471 1.00 0.00 H new ATOM 0 HG23 VAL A 87 -9.460 -1.196 -3.035 1.00 0.00 H new ATOM 1403 N ILE A 88 -7.024 0.851 -3.091 1.00 0.00 N ATOM 1404 CA ILE A 88 -5.762 0.928 -3.805 1.00 0.00 C ATOM 1405 C ILE A 88 -5.595 -0.343 -4.626 1.00 0.00 C ATOM 1406 O ILE A 88 -6.023 -1.421 -4.204 1.00 0.00 O ATOM 1407 CB ILE A 88 -4.551 1.076 -2.853 1.00 0.00 C ATOM 1408 CG1 ILE A 88 -4.772 2.222 -1.846 1.00 0.00 C ATOM 1409 CG2 ILE A 88 -3.272 1.301 -3.652 1.00 0.00 C ATOM 1410 CD1 ILE A 88 -4.849 3.592 -2.478 1.00 0.00 C ATOM 0 H ILE A 88 -7.103 0.043 -2.473 1.00 0.00 H new ATOM 0 HA ILE A 88 -5.788 1.814 -4.440 1.00 0.00 H new ATOM 0 HB ILE A 88 -4.450 0.150 -2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 88 -5.694 2.035 -1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 88 -3.960 2.214 -1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 88 -2.429 1.403 -2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 88 -3.102 0.451 -4.313 1.00 0.00 H new ATOM 0 HG23 ILE A 88 -3.369 2.210 -4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 88 -5.006 4.342 -1.703 1.00 0.00 H new ATOM 0 HD12 ILE A 88 -3.918 3.803 -3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 88 -5.679 3.621 -3.184 1.00 0.00 H new ATOM 1422 N GLU A 89 -4.987 -0.230 -5.786 1.00 0.00 N ATOM 1423 CA GLU A 89 -4.837 -1.365 -6.673 1.00 0.00 C ATOM 1424 C GLU A 89 -3.370 -1.772 -6.797 1.00 0.00 C ATOM 1425 O GLU A 89 -2.501 -0.948 -7.076 1.00 0.00 O ATOM 1426 CB GLU A 89 -5.414 -1.012 -8.037 1.00 0.00 C ATOM 1427 CG GLU A 89 -6.707 -0.220 -7.943 1.00 0.00 C ATOM 1428 CD GLU A 89 -7.388 -0.028 -9.277 1.00 0.00 C ATOM 1429 OE1 GLU A 89 -8.179 -0.911 -9.678 1.00 0.00 O ATOM 1430 OE2 GLU A 89 -7.148 1.011 -9.921 1.00 0.00 O ATOM 0 H GLU A 89 -4.587 0.639 -6.139 1.00 0.00 H new ATOM 0 HA GLU A 89 -5.379 -2.215 -6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -4.680 -0.434 -8.598 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -5.595 -1.929 -8.598 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -7.390 -0.732 -7.265 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -6.496 0.756 -7.507 1.00 0.00 H new ATOM 1437 N VAL A 90 -3.095 -3.039 -6.581 1.00 0.00 N ATOM 1438 CA VAL A 90 -1.742 -3.552 -6.651 1.00 0.00 C ATOM 1439 C VAL A 90 -1.540 -4.374 -7.914 1.00 0.00 C ATOM 1440 O VAL A 90 -2.122 -5.454 -8.081 1.00 0.00 O ATOM 1441 CB VAL A 90 -1.394 -4.405 -5.413 1.00 0.00 C ATOM 1442 CG1 VAL A 90 0.017 -4.940 -5.508 1.00 0.00 C ATOM 1443 CG2 VAL A 90 -1.565 -3.594 -4.151 1.00 0.00 C ATOM 0 H VAL A 90 -3.798 -3.741 -6.353 1.00 0.00 H new ATOM 0 HA VAL A 90 -1.073 -2.692 -6.674 1.00 0.00 H new ATOM 0 HB VAL A 90 -2.078 -5.253 -5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 90 0.240 -5.538 -4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 90 0.112 -5.560 -6.399 1.00 0.00 H new ATOM 0 HG13 VAL A 90 0.718 -4.108 -5.569 1.00 0.00 H new ATOM 0 HG21 VAL A 90 -1.316 -4.209 -3.286 1.00 0.00 H new ATOM 0 HG22 VAL A 90 -0.904 -2.728 -4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -2.599 -3.258 -4.072 1.00 0.00 H new ATOM 1453 N TYR A 91 -0.705 -3.875 -8.800 1.00 0.00 N ATOM 1454 CA TYR A 91 -0.457 -4.530 -10.072 1.00 0.00 C ATOM 1455 C TYR A 91 0.883 -5.233 -10.067 1.00 0.00 C ATOM 1456 O TYR A 91 1.868 -4.700 -9.571 1.00 0.00 O ATOM 1457 CB TYR A 91 -0.501 -3.513 -11.206 1.00 0.00 C ATOM 1458 CG TYR A 91 -1.844 -2.850 -11.382 1.00 0.00 C ATOM 1459 CD1 TYR A 91 -2.174 -1.713 -10.663 1.00 0.00 C ATOM 1460 CD2 TYR A 91 -2.779 -3.360 -12.271 1.00 0.00 C ATOM 1461 CE1 TYR A 91 -3.395 -1.101 -10.821 1.00 0.00 C ATOM 1462 CE2 TYR A 91 -4.007 -2.753 -12.436 1.00 0.00 C ATOM 1463 CZ TYR A 91 -4.311 -1.625 -11.708 1.00 0.00 C ATOM 1464 OH TYR A 91 -5.533 -1.016 -11.869 1.00 0.00 O ATOM 0 H TYR A 91 -0.181 -3.011 -8.663 1.00 0.00 H new ATOM 0 HA TYR A 91 -1.238 -5.275 -10.226 1.00 0.00 H new ATOM 0 HB2 TYR A 91 0.251 -2.745 -11.022 1.00 0.00 H new ATOM 0 HB3 TYR A 91 -0.227 -4.010 -12.137 1.00 0.00 H new ATOM 0 HD1 TYR A 91 -1.460 -1.300 -9.966 1.00 0.00 H new ATOM 0 HD2 TYR A 91 -2.542 -4.245 -12.842 1.00 0.00 H new ATOM 0 HE1 TYR A 91 -3.635 -0.214 -10.253 1.00 0.00 H new ATOM 0 HE2 TYR A 91 -4.725 -3.160 -13.132 1.00 0.00 H new ATOM 0 HH TYR A 91 -6.060 -1.510 -12.531 1.00 0.00 H new ATOM 1474 N GLN A 92 0.921 -6.429 -10.622 1.00 0.00 N ATOM 1475 CA GLN A 92 2.142 -7.217 -10.683 1.00 0.00 C ATOM 1476 C GLN A 92 3.038 -6.763 -11.825 1.00 0.00 C ATOM 1477 O GLN A 92 2.662 -6.827 -13.000 1.00 0.00 O ATOM 1478 CB GLN A 92 1.811 -8.712 -10.812 1.00 0.00 C ATOM 1479 CG GLN A 92 2.992 -9.597 -11.199 1.00 0.00 C ATOM 1480 CD GLN A 92 4.129 -9.574 -10.196 1.00 0.00 C ATOM 1481 OE1 GLN A 92 3.920 -9.414 -8.997 1.00 0.00 O ATOM 1482 NE2 GLN A 92 5.343 -9.735 -10.690 1.00 0.00 N ATOM 0 H GLN A 92 0.110 -6.883 -11.043 1.00 0.00 H new ATOM 0 HA GLN A 92 2.688 -7.061 -9.753 1.00 0.00 H new ATOM 0 HB2 GLN A 92 1.407 -9.064 -9.863 1.00 0.00 H new ATOM 0 HB3 GLN A 92 1.025 -8.833 -11.557 1.00 0.00 H new ATOM 0 HG2 GLN A 92 2.643 -10.623 -11.314 1.00 0.00 H new ATOM 0 HG3 GLN A 92 3.370 -9.278 -12.170 1.00 0.00 H new ATOM 0 HE21 GLN A 92 5.472 -9.865 -11.693 1.00 0.00 H new ATOM 0 HE22 GLN A 92 6.152 -9.729 -10.068 1.00 0.00 H new ATOM 1491 N GLU A 93 4.223 -6.301 -11.469 1.00 0.00 N ATOM 1492 CA GLU A 93 5.224 -5.853 -12.414 1.00 0.00 C ATOM 1493 C GLU A 93 6.498 -5.536 -11.672 1.00 0.00 C ATOM 1494 O GLU A 93 6.499 -4.738 -10.731 1.00 0.00 O ATOM 1495 CB GLU A 93 4.756 -4.632 -13.217 1.00 0.00 C ATOM 1496 CG GLU A 93 5.819 -4.078 -14.157 1.00 0.00 C ATOM 1497 CD GLU A 93 5.311 -2.956 -15.035 1.00 0.00 C ATOM 1498 OE1 GLU A 93 4.529 -3.237 -15.967 1.00 0.00 O ATOM 1499 OE2 GLU A 93 5.707 -1.790 -14.816 1.00 0.00 O ATOM 0 H GLU A 93 4.520 -6.226 -10.496 1.00 0.00 H new ATOM 0 HA GLU A 93 5.399 -6.656 -13.130 1.00 0.00 H new ATOM 0 HB2 GLU A 93 3.875 -4.905 -13.798 1.00 0.00 H new ATOM 0 HB3 GLU A 93 4.450 -3.848 -12.525 1.00 0.00 H new ATOM 0 HG2 GLU A 93 6.663 -3.717 -13.569 1.00 0.00 H new ATOM 0 HG3 GLU A 93 6.192 -4.884 -14.788 1.00 0.00 H new