USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 612 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 81 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 84 GLN : amide:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 56:sc= 0.0144 USER MOD Single : A 66 THR OG1 : rot -31:sc= 0.712 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 74 SER OG : rot 180:sc= -1.71! USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 80 MET CE :methyl -124:sc= -1.42 (180deg=-4.86!) USER MOD Single : A 86 HIS : no HD1:sc= -0.0773 X(o=-0.077,f=0) USER MOD Single : A 90 HIS :FLIP no HD1:sc= -0.856 F(o=-2.3,f=-0.86) USER MOD Single : A 94 SER OG : rot 52:sc= 0.127 USER MOD Single : A 102 HIS :FLIP no HD1:sc= -0.464 F(o=-1.5,f=-0.46) USER MOD Single : A 107 GLN : amide:sc= -0.562 K(o=-0.56,f=-1.5!) USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= -0.072 USER MOD Single : A 113 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.8!) USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 119 GLN : amide:sc= -0.0709 X(o=-0.071,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 301 N VAL A 32 -3.104 6.483 -6.112 1.00 0.00 N ATOM 302 CA VAL A 32 -1.710 6.110 -5.946 1.00 0.00 C ATOM 303 C VAL A 32 -1.621 4.855 -5.075 1.00 0.00 C ATOM 304 O VAL A 32 -1.105 3.828 -5.511 1.00 0.00 O ATOM 305 CB VAL A 32 -0.917 7.289 -5.378 1.00 0.00 C ATOM 306 CG1 VAL A 32 0.509 6.869 -5.018 1.00 0.00 C ATOM 307 CG2 VAL A 32 -0.912 8.468 -6.353 1.00 0.00 C ATOM 0 HA VAL A 32 -1.263 5.868 -6.910 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.411 7.614 -4.462 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.050 7.726 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.477 6.077 -4.270 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.017 6.504 -5.911 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.342 9.292 -5.924 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.455 8.161 -7.293 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.936 8.793 -6.537 1.00 0.00 H new ATOM 317 N GLU A 33 -2.134 4.980 -3.860 1.00 0.00 N ATOM 318 CA GLU A 33 -2.119 3.869 -2.924 1.00 0.00 C ATOM 319 C GLU A 33 -2.638 2.598 -3.601 1.00 0.00 C ATOM 320 O GLU A 33 -1.980 1.559 -3.564 1.00 0.00 O ATOM 321 CB GLU A 33 -2.936 4.195 -1.672 1.00 0.00 C ATOM 322 CG GLU A 33 -2.815 3.080 -0.632 1.00 0.00 C ATOM 323 CD GLU A 33 -4.139 2.873 0.107 1.00 0.00 C ATOM 324 OE1 GLU A 33 -4.415 3.685 1.016 1.00 0.00 O ATOM 325 OE2 GLU A 33 -4.845 1.907 -0.254 1.00 0.00 O ATOM 0 H GLU A 33 -2.563 5.834 -3.502 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.089 3.697 -2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.591 5.136 -1.243 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.983 4.333 -1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.519 2.152 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.030 3.328 0.083 1.00 0.00 H new ATOM 332 N ALA A 34 -3.812 2.723 -4.202 1.00 0.00 N ATOM 333 CA ALA A 34 -4.425 1.598 -4.886 1.00 0.00 C ATOM 334 C ALA A 34 -3.415 0.985 -5.858 1.00 0.00 C ATOM 335 O ALA A 34 -3.268 -0.235 -5.918 1.00 0.00 O ATOM 336 CB ALA A 34 -5.703 2.062 -5.588 1.00 0.00 C ATOM 0 H ALA A 34 -4.355 3.586 -4.229 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.708 0.823 -4.173 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.163 1.218 -6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.399 2.461 -4.850 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.458 2.838 -6.313 1.00 0.00 H new ATOM 342 N ALA A 35 -2.746 1.859 -6.595 1.00 0.00 N ATOM 343 CA ALA A 35 -1.755 1.419 -7.562 1.00 0.00 C ATOM 344 C ALA A 35 -0.646 0.653 -6.836 1.00 0.00 C ATOM 345 O ALA A 35 -0.285 -0.452 -7.238 1.00 0.00 O ATOM 346 CB ALA A 35 -1.220 2.628 -8.331 1.00 0.00 C ATOM 0 H ALA A 35 -2.871 2.870 -6.542 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.203 0.742 -8.289 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.476 2.298 -9.056 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.041 3.121 -8.852 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.760 3.328 -7.634 1.00 0.00 H new ATOM 352 N ILE A 36 -0.138 1.270 -5.780 1.00 0.00 N ATOM 353 CA ILE A 36 0.921 0.660 -4.995 1.00 0.00 C ATOM 354 C ILE A 36 0.574 -0.806 -4.730 1.00 0.00 C ATOM 355 O ILE A 36 1.457 -1.662 -4.705 1.00 0.00 O ATOM 356 CB ILE A 36 1.180 1.471 -3.723 1.00 0.00 C ATOM 357 CG1 ILE A 36 1.662 2.883 -4.061 1.00 0.00 C ATOM 358 CG2 ILE A 36 2.153 0.740 -2.795 1.00 0.00 C ATOM 359 CD1 ILE A 36 2.097 3.630 -2.799 1.00 0.00 C ATOM 0 H ILE A 36 -0.440 2.186 -5.449 1.00 0.00 H new ATOM 0 HA ILE A 36 1.860 0.670 -5.549 1.00 0.00 H new ATOM 0 HB ILE A 36 0.237 1.573 -3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.495 2.829 -4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.864 3.435 -4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.320 1.338 -1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.732 -0.225 -2.514 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.101 0.586 -3.310 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.435 4.631 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.255 3.704 -2.111 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.912 3.088 -2.318 1.00 0.00 H new ATOM 371 N ARG A 37 -0.714 -1.051 -4.537 1.00 0.00 N ATOM 372 CA ARG A 37 -1.188 -2.399 -4.275 1.00 0.00 C ATOM 373 C ARG A 37 -1.451 -3.135 -5.591 1.00 0.00 C ATOM 374 O ARG A 37 -0.818 -4.150 -5.875 1.00 0.00 O ATOM 375 CB ARG A 37 -2.473 -2.378 -3.445 1.00 0.00 C ATOM 376 CG ARG A 37 -2.779 -3.765 -2.874 1.00 0.00 C ATOM 377 CD ARG A 37 -4.228 -4.166 -3.156 1.00 0.00 C ATOM 378 NE ARG A 37 -4.825 -4.788 -1.953 1.00 0.00 N ATOM 379 CZ ARG A 37 -6.128 -5.071 -1.821 1.00 0.00 C ATOM 380 NH1 ARG A 37 -6.979 -4.789 -2.818 1.00 0.00 N ATOM 381 NH2 ARG A 37 -6.581 -5.636 -0.694 1.00 0.00 N ATOM 0 H ARG A 37 -1.444 -0.339 -4.557 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.413 -2.920 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.373 -1.660 -2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.305 -2.044 -4.065 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.103 -4.500 -3.311 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.600 -3.767 -1.799 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.806 -3.289 -3.447 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.265 -4.864 -3.992 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.205 -5.016 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.634 -4.359 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.971 -5.004 -2.718 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.934 -5.851 0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.573 -5.851 -0.594 1.00 0.00 H new ATOM 395 N ALA A 38 -2.386 -2.593 -6.358 1.00 0.00 N ATOM 396 CA ALA A 38 -2.740 -3.186 -7.636 1.00 0.00 C ATOM 397 C ALA A 38 -1.470 -3.670 -8.339 1.00 0.00 C ATOM 398 O ALA A 38 -1.490 -4.682 -9.037 1.00 0.00 O ATOM 399 CB ALA A 38 -3.517 -2.168 -8.473 1.00 0.00 C ATOM 0 H ALA A 38 -2.909 -1.750 -6.119 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.387 -4.051 -7.491 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.783 -2.613 -9.432 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.425 -1.878 -7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.898 -1.287 -8.641 1.00 0.00 H new ATOM 405 N LYS A 39 -0.395 -2.924 -8.128 1.00 0.00 N ATOM 406 CA LYS A 39 0.882 -3.265 -8.732 1.00 0.00 C ATOM 407 C LYS A 39 1.421 -4.544 -8.089 1.00 0.00 C ATOM 408 O LYS A 39 1.444 -5.599 -8.721 1.00 0.00 O ATOM 409 CB LYS A 39 1.847 -2.081 -8.649 1.00 0.00 C ATOM 410 CG LYS A 39 1.509 -1.022 -9.700 1.00 0.00 C ATOM 411 CD LYS A 39 2.406 -1.165 -10.931 1.00 0.00 C ATOM 412 CE LYS A 39 1.859 -0.352 -12.106 1.00 0.00 C ATOM 413 NZ LYS A 39 1.590 -1.232 -13.265 1.00 0.00 N ATOM 0 H LYS A 39 -0.382 -2.085 -7.548 1.00 0.00 H new ATOM 0 HA LYS A 39 0.757 -3.471 -9.795 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.800 -1.639 -7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.869 -2.430 -8.795 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.464 -1.117 -9.994 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.630 -0.027 -9.271 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.415 -0.830 -10.691 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.478 -2.215 -11.213 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.942 0.157 -11.808 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.576 0.420 -12.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.219 -0.664 -14.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.472 -1.698 -13.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.889 -1.953 -12.998 1.00 0.00 H new ATOM 427 N LEU A 40 1.841 -4.408 -6.839 1.00 0.00 N ATOM 428 CA LEU A 40 2.378 -5.540 -6.103 1.00 0.00 C ATOM 429 C LEU A 40 1.438 -6.737 -6.260 1.00 0.00 C ATOM 430 O LEU A 40 1.866 -7.885 -6.151 1.00 0.00 O ATOM 431 CB LEU A 40 2.645 -5.154 -4.647 1.00 0.00 C ATOM 432 CG LEU A 40 3.664 -4.035 -4.426 1.00 0.00 C ATOM 433 CD1 LEU A 40 3.752 -3.657 -2.946 1.00 0.00 C ATOM 434 CD2 LEU A 40 5.030 -4.415 -5.003 1.00 0.00 C ATOM 0 H LEU A 40 1.820 -3.531 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 40 3.344 -5.837 -6.512 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.701 -4.854 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.988 -6.041 -4.114 1.00 0.00 H new ATOM 0 HG LEU A 40 3.322 -3.151 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.484 -2.859 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.777 -3.315 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.058 -4.527 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.736 -3.602 -4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.393 -5.319 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.935 -4.595 -6.074 1.00 0.00 H new ATOM 446 N GLU A 41 0.174 -6.428 -6.511 1.00 0.00 N ATOM 447 CA GLU A 41 -0.830 -7.464 -6.684 1.00 0.00 C ATOM 448 C GLU A 41 -0.488 -8.339 -7.891 1.00 0.00 C ATOM 449 O GLU A 41 -0.600 -9.562 -7.828 1.00 0.00 O ATOM 450 CB GLU A 41 -2.227 -6.855 -6.825 1.00 0.00 C ATOM 451 CG GLU A 41 -2.905 -6.718 -5.461 1.00 0.00 C ATOM 452 CD GLU A 41 -4.426 -6.633 -5.611 1.00 0.00 C ATOM 453 OE1 GLU A 41 -4.869 -5.802 -6.433 1.00 0.00 O ATOM 454 OE2 GLU A 41 -5.110 -7.400 -4.900 1.00 0.00 O ATOM 0 H GLU A 41 -0.178 -5.475 -6.599 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.832 -8.093 -5.794 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.155 -5.876 -7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.836 -7.481 -7.477 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.645 -7.571 -4.834 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.535 -5.826 -4.955 1.00 0.00 H new ATOM 461 N GLN A 42 -0.078 -7.677 -8.964 1.00 0.00 N ATOM 462 CA GLN A 42 0.281 -8.380 -10.184 1.00 0.00 C ATOM 463 C GLN A 42 1.802 -8.419 -10.346 1.00 0.00 C ATOM 464 O GLN A 42 2.314 -9.028 -11.284 1.00 0.00 O ATOM 465 CB GLN A 42 -0.384 -7.736 -11.403 1.00 0.00 C ATOM 466 CG GLN A 42 0.036 -6.272 -11.547 1.00 0.00 C ATOM 467 CD GLN A 42 -0.420 -5.701 -12.891 1.00 0.00 C ATOM 468 OE1 GLN A 42 -1.564 -5.320 -13.077 1.00 0.00 O ATOM 469 NE2 GLN A 42 0.536 -5.664 -13.815 1.00 0.00 N ATOM 0 H GLN A 42 0.013 -6.662 -9.013 1.00 0.00 H new ATOM 0 HA GLN A 42 -0.083 -9.405 -10.111 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.112 -8.286 -12.304 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -1.468 -7.799 -11.306 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -0.392 -5.685 -10.734 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.120 -6.191 -11.462 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.473 -5.999 -13.593 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.332 -5.300 -14.746 1.00 0.00 H new ATOM 478 N ALA A 43 2.481 -7.762 -9.418 1.00 0.00 N ATOM 479 CA ALA A 43 3.933 -7.714 -9.446 1.00 0.00 C ATOM 480 C ALA A 43 4.492 -8.715 -8.433 1.00 0.00 C ATOM 481 O ALA A 43 5.703 -8.916 -8.357 1.00 0.00 O ATOM 482 CB ALA A 43 4.402 -6.284 -9.172 1.00 0.00 C ATOM 0 H ALA A 43 2.053 -7.258 -8.641 1.00 0.00 H new ATOM 0 HA ALA A 43 4.307 -7.997 -10.430 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.491 -6.248 -9.193 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.002 -5.617 -9.936 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.047 -5.966 -8.191 1.00 0.00 H new ATOM 488 N LEU A 44 3.582 -9.317 -7.681 1.00 0.00 N ATOM 489 CA LEU A 44 3.969 -10.293 -6.676 1.00 0.00 C ATOM 490 C LEU A 44 2.844 -11.315 -6.504 1.00 0.00 C ATOM 491 O LEU A 44 3.094 -12.519 -6.473 1.00 0.00 O ATOM 492 CB LEU A 44 4.368 -9.593 -5.375 1.00 0.00 C ATOM 493 CG LEU A 44 5.566 -8.645 -5.464 1.00 0.00 C ATOM 494 CD1 LEU A 44 5.638 -7.736 -4.235 1.00 0.00 C ATOM 495 CD2 LEU A 44 6.866 -9.423 -5.678 1.00 0.00 C ATOM 0 H LEU A 44 2.578 -9.148 -7.747 1.00 0.00 H new ATOM 0 HA LEU A 44 4.853 -10.843 -6.999 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.509 -9.029 -5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.588 -10.356 -4.628 1.00 0.00 H new ATOM 0 HG LEU A 44 5.429 -8.002 -6.333 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.498 -7.072 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.727 -7.142 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.741 -8.345 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.702 -8.726 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.023 -10.106 -4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.801 -9.992 -6.606 1.00 0.00 H new ATOM 507 N SER A 45 1.629 -10.797 -6.396 1.00 0.00 N ATOM 508 CA SER A 45 0.465 -11.650 -6.228 1.00 0.00 C ATOM 509 C SER A 45 0.605 -12.483 -4.952 1.00 0.00 C ATOM 510 O SER A 45 0.605 -13.712 -5.006 1.00 0.00 O ATOM 511 CB SER A 45 0.272 -12.564 -7.440 1.00 0.00 C ATOM 512 OG SER A 45 -1.093 -12.637 -7.842 1.00 0.00 O ATOM 0 H SER A 45 1.426 -9.798 -6.422 1.00 0.00 H new ATOM 0 HA SER A 45 -0.415 -11.013 -6.143 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.875 -12.197 -8.270 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.633 -13.564 -7.201 1.00 0.00 H new ATOM 0 HG SER A 45 -1.432 -11.734 -8.013 1.00 0.00 H new ATOM 518 N PRO A 46 0.726 -11.762 -3.806 1.00 0.00 N ATOM 519 CA PRO A 46 0.868 -12.421 -2.519 1.00 0.00 C ATOM 520 C PRO A 46 -0.467 -13.004 -2.052 1.00 0.00 C ATOM 521 O PRO A 46 -1.480 -12.874 -2.738 1.00 0.00 O ATOM 522 CB PRO A 46 1.406 -11.349 -1.585 1.00 0.00 C ATOM 523 CG PRO A 46 1.108 -10.020 -2.260 1.00 0.00 C ATOM 524 CD PRO A 46 0.731 -10.305 -3.705 1.00 0.00 C ATOM 0 HA PRO A 46 1.545 -13.275 -2.556 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.927 -11.407 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.477 -11.473 -1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.295 -9.506 -1.748 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.978 -9.365 -2.215 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -0.246 -9.888 -3.949 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.448 -9.863 -4.396 1.00 0.00 H new ATOM 532 N GLU A 47 -0.426 -13.635 -0.887 1.00 0.00 N ATOM 533 CA GLU A 47 -1.620 -14.239 -0.321 1.00 0.00 C ATOM 534 C GLU A 47 -2.400 -13.207 0.497 1.00 0.00 C ATOM 535 O GLU A 47 -3.593 -13.379 0.743 1.00 0.00 O ATOM 536 CB GLU A 47 -1.266 -15.459 0.531 1.00 0.00 C ATOM 537 CG GLU A 47 -0.580 -16.536 -0.312 1.00 0.00 C ATOM 538 CD GLU A 47 -1.587 -17.587 -0.784 1.00 0.00 C ATOM 539 OE1 GLU A 47 -2.735 -17.184 -1.070 1.00 0.00 O ATOM 540 OE2 GLU A 47 -1.185 -18.769 -0.849 1.00 0.00 O ATOM 0 H GLU A 47 0.415 -13.741 -0.320 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.254 -14.580 -1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.610 -15.159 1.348 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.171 -15.867 0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.098 -16.076 -1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.205 -17.016 0.273 1.00 0.00 H new ATOM 547 N VAL A 48 -1.695 -12.159 0.895 1.00 0.00 N ATOM 548 CA VAL A 48 -2.306 -11.100 1.680 1.00 0.00 C ATOM 549 C VAL A 48 -1.593 -9.778 1.388 1.00 0.00 C ATOM 550 O VAL A 48 -0.476 -9.555 1.852 1.00 0.00 O ATOM 551 CB VAL A 48 -2.290 -11.472 3.164 1.00 0.00 C ATOM 552 CG1 VAL A 48 -3.102 -10.472 3.989 1.00 0.00 C ATOM 553 CG2 VAL A 48 -2.799 -12.900 3.376 1.00 0.00 C ATOM 0 H VAL A 48 -0.706 -12.020 0.689 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.352 -10.974 1.401 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.257 -11.429 3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.074 -10.760 5.040 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -2.676 -9.475 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.135 -10.467 3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.778 -13.140 4.439 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.821 -12.981 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.161 -13.598 2.834 1.00 0.00 H new ATOM 563 N LEU A 49 -2.268 -8.936 0.619 1.00 0.00 N ATOM 564 CA LEU A 49 -1.712 -7.642 0.260 1.00 0.00 C ATOM 565 C LEU A 49 -2.604 -6.535 0.825 1.00 0.00 C ATOM 566 O LEU A 49 -3.503 -6.047 0.142 1.00 0.00 O ATOM 567 CB LEU A 49 -1.503 -7.551 -1.253 1.00 0.00 C ATOM 568 CG LEU A 49 -0.150 -7.001 -1.711 1.00 0.00 C ATOM 569 CD1 LEU A 49 0.009 -7.130 -3.227 1.00 0.00 C ATOM 570 CD2 LEU A 49 0.045 -5.560 -1.235 1.00 0.00 C ATOM 0 H LEU A 49 -3.194 -9.124 0.235 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.725 -7.514 0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.631 -8.546 -1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.289 -6.922 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 49 0.636 -7.601 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.979 -6.732 -3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.056 -8.180 -3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.782 -6.570 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.014 -5.193 -1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.745 -4.931 -1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.005 -5.528 -0.146 1.00 0.00 H new ATOM 582 N GLU A 50 -2.323 -6.169 2.067 1.00 0.00 N ATOM 583 CA GLU A 50 -3.089 -5.128 2.732 1.00 0.00 C ATOM 584 C GLU A 50 -2.399 -3.773 2.564 1.00 0.00 C ATOM 585 O GLU A 50 -1.175 -3.680 2.653 1.00 0.00 O ATOM 586 CB GLU A 50 -3.294 -5.459 4.212 1.00 0.00 C ATOM 587 CG GLU A 50 -4.586 -6.251 4.422 1.00 0.00 C ATOM 588 CD GLU A 50 -5.804 -5.325 4.419 1.00 0.00 C ATOM 589 OE1 GLU A 50 -6.101 -4.783 3.333 1.00 0.00 O ATOM 590 OE2 GLU A 50 -6.410 -5.181 5.502 1.00 0.00 O ATOM 0 H GLU A 50 -1.576 -6.575 2.630 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.073 -5.073 2.266 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.446 -6.036 4.580 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.329 -4.537 4.793 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.691 -6.998 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.537 -6.790 5.368 1.00 0.00 H new ATOM 597 N LEU A 51 -3.213 -2.756 2.324 1.00 0.00 N ATOM 598 CA LEU A 51 -2.697 -1.410 2.143 1.00 0.00 C ATOM 599 C LEU A 51 -3.764 -0.398 2.564 1.00 0.00 C ATOM 600 O LEU A 51 -4.931 -0.532 2.198 1.00 0.00 O ATOM 601 CB LEU A 51 -2.198 -1.216 0.709 1.00 0.00 C ATOM 602 CG LEU A 51 -1.610 0.158 0.384 1.00 0.00 C ATOM 603 CD1 LEU A 51 -0.517 0.539 1.384 1.00 0.00 C ATOM 604 CD2 LEU A 51 -1.109 0.212 -1.061 1.00 0.00 C ATOM 0 H LEU A 51 -4.227 -2.837 2.251 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.830 -1.245 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.440 -1.972 0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -3.028 -1.404 0.028 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.404 0.899 0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.117 1.520 1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.938 0.569 2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.283 -0.200 1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.696 1.200 -1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -0.336 -0.542 -1.206 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.938 0.017 -1.741 1.00 0.00 H new ATOM 616 N ARG A 52 -3.326 0.593 3.327 1.00 0.00 N ATOM 617 CA ARG A 52 -4.229 1.627 3.802 1.00 0.00 C ATOM 618 C ARG A 52 -3.510 2.976 3.855 1.00 0.00 C ATOM 619 O ARG A 52 -2.299 3.047 3.649 1.00 0.00 O ATOM 620 CB ARG A 52 -4.769 1.290 5.194 1.00 0.00 C ATOM 621 CG ARG A 52 -5.996 0.381 5.100 1.00 0.00 C ATOM 622 CD ARG A 52 -5.664 -1.038 5.565 1.00 0.00 C ATOM 623 NE ARG A 52 -5.929 -1.171 7.015 1.00 0.00 N ATOM 624 CZ ARG A 52 -5.633 -2.261 7.736 1.00 0.00 C ATOM 625 NH1 ARG A 52 -5.060 -3.319 7.147 1.00 0.00 N ATOM 626 NH2 ARG A 52 -5.909 -2.292 9.047 1.00 0.00 N ATOM 0 H ARG A 52 -2.357 0.701 3.628 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.064 1.684 3.104 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.992 0.799 5.780 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.032 2.209 5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -6.802 0.788 5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -6.356 0.356 4.072 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -6.262 -1.761 5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.618 -1.263 5.356 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.364 -0.384 7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.849 -3.295 6.149 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.835 -4.149 7.696 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.344 -1.486 9.496 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.684 -3.122 9.596 1.00 0.00 H new ATOM 794 N THR A 66 1.944 10.883 1.509 1.00 0.00 N ATOM 795 CA THR A 66 3.369 10.624 1.631 1.00 0.00 C ATOM 796 C THR A 66 3.609 9.323 2.400 1.00 0.00 C ATOM 797 O THR A 66 4.129 8.356 1.844 1.00 0.00 O ATOM 798 CB THR A 66 4.017 11.845 2.286 1.00 0.00 C ATOM 799 OG1 THR A 66 3.197 12.108 3.421 1.00 0.00 O ATOM 800 CG2 THR A 66 3.886 13.107 1.431 1.00 0.00 C ATOM 0 HA THR A 66 3.830 10.478 0.654 1.00 0.00 H new ATOM 0 HB THR A 66 5.071 11.640 2.471 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.274 11.840 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 66 4.362 13.944 1.942 1.00 0.00 H new ATOM 0 HG22 THR A 66 4.371 12.946 0.468 1.00 0.00 H new ATOM 0 HG23 THR A 66 2.831 13.332 1.273 1.00 0.00 H new ATOM 808 N HIS A 67 3.220 9.340 3.666 1.00 0.00 N ATOM 809 CA HIS A 67 3.387 8.174 4.516 1.00 0.00 C ATOM 810 C HIS A 67 2.318 7.133 4.176 1.00 0.00 C ATOM 811 O HIS A 67 1.161 7.480 3.945 1.00 0.00 O ATOM 812 CB HIS A 67 3.378 8.572 5.993 1.00 0.00 C ATOM 813 CG HIS A 67 4.454 7.906 6.816 1.00 0.00 C ATOM 814 ND1 HIS A 67 4.281 6.673 7.421 1.00 0.00 N ATOM 815 CD2 HIS A 67 5.718 8.313 7.127 1.00 0.00 C ATOM 816 CE1 HIS A 67 5.396 6.363 8.065 1.00 0.00 C ATOM 817 NE2 HIS A 67 6.286 7.380 7.882 1.00 0.00 N ATOM 0 H HIS A 67 2.789 10.143 4.124 1.00 0.00 H new ATOM 0 HA HIS A 67 4.360 7.720 4.328 1.00 0.00 H new ATOM 0 HB2 HIS A 67 3.495 9.653 6.068 1.00 0.00 H new ATOM 0 HB3 HIS A 67 2.405 8.326 6.419 1.00 0.00 H new ATOM 0 HD2 HIS A 67 6.179 9.238 6.812 1.00 0.00 H new ATOM 0 HE1 HIS A 67 5.570 5.462 8.635 1.00 0.00 H new ATOM 0 HE2 HIS A 67 7.232 7.418 8.262 1.00 0.00 H new ATOM 825 N PHE A 68 2.744 5.879 4.156 1.00 0.00 N ATOM 826 CA PHE A 68 1.838 4.786 3.848 1.00 0.00 C ATOM 827 C PHE A 68 2.301 3.486 4.511 1.00 0.00 C ATOM 828 O PHE A 68 3.452 3.375 4.931 1.00 0.00 O ATOM 829 CB PHE A 68 1.857 4.604 2.329 1.00 0.00 C ATOM 830 CG PHE A 68 0.749 5.365 1.598 1.00 0.00 C ATOM 831 CD1 PHE A 68 -0.529 4.901 1.628 1.00 0.00 C ATOM 832 CD2 PHE A 68 1.042 6.506 0.919 1.00 0.00 C ATOM 833 CE1 PHE A 68 -1.557 5.608 0.949 1.00 0.00 C ATOM 834 CE2 PHE A 68 0.014 7.213 0.240 1.00 0.00 C ATOM 835 CZ PHE A 68 -1.264 6.749 0.270 1.00 0.00 C ATOM 0 H PHE A 68 3.705 5.595 4.348 1.00 0.00 H new ATOM 0 HA PHE A 68 0.839 5.016 4.218 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.823 4.932 1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.767 3.542 2.099 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.762 3.995 2.168 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.057 6.875 0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.572 5.239 0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 68 0.247 8.119 -0.300 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.046 7.287 -0.245 1.00 0.00 H new ATOM 845 N ARG A 69 1.381 2.536 4.584 1.00 0.00 N ATOM 846 CA ARG A 69 1.680 1.249 5.188 1.00 0.00 C ATOM 847 C ARG A 69 1.081 0.118 4.351 1.00 0.00 C ATOM 848 O ARG A 69 -0.134 0.049 4.172 1.00 0.00 O ATOM 849 CB ARG A 69 1.128 1.168 6.613 1.00 0.00 C ATOM 850 CG ARG A 69 2.221 0.762 7.603 1.00 0.00 C ATOM 851 CD ARG A 69 2.021 1.451 8.954 1.00 0.00 C ATOM 852 NE ARG A 69 3.191 2.302 9.266 1.00 0.00 N ATOM 853 CZ ARG A 69 4.307 1.857 9.859 1.00 0.00 C ATOM 854 NH1 ARG A 69 4.412 0.568 10.208 1.00 0.00 N ATOM 855 NH2 ARG A 69 5.318 2.702 10.103 1.00 0.00 N ATOM 0 H ARG A 69 0.427 2.632 4.235 1.00 0.00 H new ATOM 0 HA ARG A 69 2.764 1.143 5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.712 2.134 6.901 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.312 0.446 6.650 1.00 0.00 H new ATOM 0 HG2 ARG A 69 2.211 -0.320 7.737 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.199 1.024 7.198 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.115 2.057 8.932 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.885 0.704 9.736 1.00 0.00 H new ATOM 0 HE ARG A 69 3.145 3.289 9.014 1.00 0.00 H new ATOM 0 HH11 ARG A 69 3.642 -0.075 10.022 1.00 0.00 H new ATOM 0 HH12 ARG A 69 5.262 0.229 10.659 1.00 0.00 H new ATOM 0 HH21 ARG A 69 5.238 3.684 9.837 1.00 0.00 H new ATOM 0 HH22 ARG A 69 6.168 2.364 10.554 1.00 0.00 H new ATOM 869 N VAL A 70 1.961 -0.743 3.861 1.00 0.00 N ATOM 870 CA VAL A 70 1.535 -1.868 3.047 1.00 0.00 C ATOM 871 C VAL A 70 1.947 -3.173 3.732 1.00 0.00 C ATOM 872 O VAL A 70 2.969 -3.224 4.414 1.00 0.00 O ATOM 873 CB VAL A 70 2.098 -1.733 1.631 1.00 0.00 C ATOM 874 CG1 VAL A 70 3.451 -2.437 1.509 1.00 0.00 C ATOM 875 CG2 VAL A 70 1.108 -2.265 0.593 1.00 0.00 C ATOM 0 H VAL A 70 2.968 -0.684 4.012 1.00 0.00 H new ATOM 0 HA VAL A 70 0.449 -1.880 2.951 1.00 0.00 H new ATOM 0 HB VAL A 70 2.253 -0.672 1.433 1.00 0.00 H new ATOM 0 HG11 VAL A 70 3.829 -2.326 0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 70 4.157 -1.992 2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 70 3.332 -3.496 1.738 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.534 -2.157 -0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 70 0.906 -3.318 0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.178 -1.700 0.654 1.00 0.00 H new ATOM 885 N ALA A 71 1.130 -4.195 3.526 1.00 0.00 N ATOM 886 CA ALA A 71 1.396 -5.496 4.115 1.00 0.00 C ATOM 887 C ALA A 71 1.338 -6.567 3.024 1.00 0.00 C ATOM 888 O ALA A 71 0.256 -7.007 2.637 1.00 0.00 O ATOM 889 CB ALA A 71 0.398 -5.760 5.244 1.00 0.00 C ATOM 0 H ALA A 71 0.283 -4.148 2.959 1.00 0.00 H new ATOM 0 HA ALA A 71 2.395 -5.522 4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.598 -6.736 5.686 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.500 -4.989 6.007 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.616 -5.743 4.845 1.00 0.00 H new ATOM 895 N VAL A 72 2.516 -6.956 2.558 1.00 0.00 N ATOM 896 CA VAL A 72 2.613 -7.967 1.519 1.00 0.00 C ATOM 897 C VAL A 72 2.866 -9.332 2.163 1.00 0.00 C ATOM 898 O VAL A 72 3.625 -9.437 3.125 1.00 0.00 O ATOM 899 CB VAL A 72 3.690 -7.575 0.506 1.00 0.00 C ATOM 900 CG1 VAL A 72 5.081 -7.616 1.142 1.00 0.00 C ATOM 901 CG2 VAL A 72 3.628 -8.469 -0.734 1.00 0.00 C ATOM 0 H VAL A 72 3.411 -6.589 2.881 1.00 0.00 H new ATOM 0 HA VAL A 72 1.676 -8.037 0.966 1.00 0.00 H new ATOM 0 HB VAL A 72 3.496 -6.550 0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 72 5.828 -7.333 0.401 1.00 0.00 H new ATOM 0 HG12 VAL A 72 5.119 -6.919 1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 72 5.288 -8.625 1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 72 4.404 -8.169 -1.438 1.00 0.00 H new ATOM 0 HG22 VAL A 72 3.785 -9.507 -0.442 1.00 0.00 H new ATOM 0 HG23 VAL A 72 2.651 -8.368 -1.207 1.00 0.00 H new ATOM 911 N VAL A 73 2.216 -10.343 1.607 1.00 0.00 N ATOM 912 CA VAL A 73 2.361 -11.697 2.115 1.00 0.00 C ATOM 913 C VAL A 73 2.579 -12.656 0.943 1.00 0.00 C ATOM 914 O VAL A 73 1.626 -13.235 0.425 1.00 0.00 O ATOM 915 CB VAL A 73 1.150 -12.066 2.973 1.00 0.00 C ATOM 916 CG1 VAL A 73 1.238 -13.518 3.450 1.00 0.00 C ATOM 917 CG2 VAL A 73 1.003 -11.108 4.157 1.00 0.00 C ATOM 0 H VAL A 73 1.587 -10.252 0.809 1.00 0.00 H new ATOM 0 HA VAL A 73 3.235 -11.771 2.762 1.00 0.00 H new ATOM 0 HB VAL A 73 0.259 -11.970 2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.365 -13.755 4.058 1.00 0.00 H new ATOM 0 HG12 VAL A 73 1.271 -14.183 2.587 1.00 0.00 H new ATOM 0 HG13 VAL A 73 2.141 -13.651 4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 73 0.134 -11.393 4.750 1.00 0.00 H new ATOM 0 HG22 VAL A 73 1.898 -11.156 4.777 1.00 0.00 H new ATOM 0 HG23 VAL A 73 0.872 -10.091 3.788 1.00 0.00 H new ATOM 927 N SER A 74 3.840 -12.795 0.560 1.00 0.00 N ATOM 928 CA SER A 74 4.195 -13.674 -0.541 1.00 0.00 C ATOM 929 C SER A 74 5.393 -14.543 -0.152 1.00 0.00 C ATOM 930 O SER A 74 6.092 -14.245 0.816 1.00 0.00 O ATOM 931 CB SER A 74 4.509 -12.873 -1.806 1.00 0.00 C ATOM 932 OG SER A 74 3.649 -13.225 -2.887 1.00 0.00 O ATOM 0 H SER A 74 4.628 -12.314 0.993 1.00 0.00 H new ATOM 0 HA SER A 74 3.341 -14.318 -0.753 1.00 0.00 H new ATOM 0 HB2 SER A 74 4.409 -11.808 -1.595 1.00 0.00 H new ATOM 0 HB3 SER A 74 5.545 -13.045 -2.096 1.00 0.00 H new ATOM 0 HG SER A 74 3.880 -12.691 -3.676 1.00 0.00 H new ATOM 938 N SER A 75 5.593 -15.600 -0.925 1.00 0.00 N ATOM 939 CA SER A 75 6.695 -16.513 -0.673 1.00 0.00 C ATOM 940 C SER A 75 7.981 -15.967 -1.296 1.00 0.00 C ATOM 941 O SER A 75 9.056 -16.533 -1.106 1.00 0.00 O ATOM 942 CB SER A 75 6.390 -17.908 -1.222 1.00 0.00 C ATOM 943 OG SER A 75 6.340 -17.922 -2.647 1.00 0.00 O ATOM 0 H SER A 75 5.011 -15.845 -1.726 1.00 0.00 H new ATOM 0 HA SER A 75 6.829 -16.597 0.405 1.00 0.00 H new ATOM 0 HB2 SER A 75 7.153 -18.607 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 75 5.437 -18.255 -0.822 1.00 0.00 H new ATOM 0 HG SER A 75 6.145 -18.830 -2.959 1.00 0.00 H new ATOM 949 N ARG A 76 7.828 -14.873 -2.028 1.00 0.00 N ATOM 950 CA ARG A 76 8.963 -14.244 -2.680 1.00 0.00 C ATOM 951 C ARG A 76 10.054 -13.924 -1.656 1.00 0.00 C ATOM 952 O ARG A 76 11.241 -14.087 -1.936 1.00 0.00 O ATOM 953 CB ARG A 76 8.546 -12.954 -3.390 1.00 0.00 C ATOM 954 CG ARG A 76 7.829 -13.259 -4.706 1.00 0.00 C ATOM 955 CD ARG A 76 8.768 -13.067 -5.899 1.00 0.00 C ATOM 956 NE ARG A 76 10.019 -13.830 -5.687 1.00 0.00 N ATOM 957 CZ ARG A 76 10.803 -14.276 -6.677 1.00 0.00 C ATOM 958 NH1 ARG A 76 10.472 -14.038 -7.954 1.00 0.00 N ATOM 959 NH2 ARG A 76 11.920 -14.960 -6.391 1.00 0.00 N ATOM 0 H ARG A 76 6.934 -14.406 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 76 9.349 -14.945 -3.421 1.00 0.00 H new ATOM 0 HB2 ARG A 76 7.891 -12.373 -2.741 1.00 0.00 H new ATOM 0 HB3 ARG A 76 9.426 -12.341 -3.585 1.00 0.00 H new ATOM 0 HG2 ARG A 76 7.457 -14.283 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 76 6.962 -12.606 -4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 76 8.279 -13.401 -6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 76 8.995 -12.009 -6.027 1.00 0.00 H new ATOM 0 HE ARG A 76 10.301 -14.028 -4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 76 9.623 -13.517 -8.172 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.069 -14.378 -8.708 1.00 0.00 H new ATOM 0 HH21 ARG A 76 12.173 -15.141 -5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 76 12.517 -15.300 -7.145 1.00 0.00 H new ATOM 973 N PHE A 77 9.613 -13.476 -0.490 1.00 0.00 N ATOM 974 CA PHE A 77 10.537 -13.133 0.578 1.00 0.00 C ATOM 975 C PHE A 77 10.837 -14.349 1.456 1.00 0.00 C ATOM 976 O PHE A 77 10.959 -14.226 2.674 1.00 0.00 O ATOM 977 CB PHE A 77 9.856 -12.059 1.430 1.00 0.00 C ATOM 978 CG PHE A 77 9.129 -10.987 0.616 1.00 0.00 C ATOM 979 CD1 PHE A 77 9.816 -10.232 -0.282 1.00 0.00 C ATOM 980 CD2 PHE A 77 7.795 -10.789 0.791 1.00 0.00 C ATOM 981 CE1 PHE A 77 9.141 -9.237 -1.037 1.00 0.00 C ATOM 982 CE2 PHE A 77 7.119 -9.795 0.035 1.00 0.00 C ATOM 983 CZ PHE A 77 7.807 -9.039 -0.863 1.00 0.00 C ATOM 0 H PHE A 77 8.628 -13.342 -0.261 1.00 0.00 H new ATOM 0 HA PHE A 77 11.479 -12.782 0.157 1.00 0.00 H new ATOM 0 HB2 PHE A 77 9.142 -12.539 2.099 1.00 0.00 H new ATOM 0 HB3 PHE A 77 10.606 -11.578 2.057 1.00 0.00 H new ATOM 0 HD1 PHE A 77 10.875 -10.389 -0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 77 7.250 -11.388 1.505 1.00 0.00 H new ATOM 0 HE1 PHE A 77 9.687 -8.637 -1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 77 6.059 -9.639 0.173 1.00 0.00 H new ATOM 0 HZ PHE A 77 7.294 -8.282 -1.437 1.00 0.00 H new ATOM 993 N GLU A 78 10.947 -15.497 0.803 1.00 0.00 N ATOM 994 CA GLU A 78 11.231 -16.735 1.509 1.00 0.00 C ATOM 995 C GLU A 78 12.694 -16.769 1.954 1.00 0.00 C ATOM 996 O GLU A 78 13.566 -17.196 1.198 1.00 0.00 O ATOM 997 CB GLU A 78 10.892 -17.950 0.643 1.00 0.00 C ATOM 998 CG GLU A 78 9.589 -18.605 1.104 1.00 0.00 C ATOM 999 CD GLU A 78 9.691 -20.131 1.043 1.00 0.00 C ATOM 1000 OE1 GLU A 78 10.534 -20.674 1.789 1.00 0.00 O ATOM 1001 OE2 GLU A 78 8.923 -20.720 0.252 1.00 0.00 O ATOM 0 H GLU A 78 10.845 -15.596 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 78 10.601 -16.777 2.398 1.00 0.00 H new ATOM 0 HB2 GLU A 78 10.801 -17.644 -0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.705 -18.675 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 78 9.361 -18.293 2.123 1.00 0.00 H new ATOM 0 HG3 GLU A 78 8.765 -18.267 0.475 1.00 0.00 H new ATOM 1008 N GLY A 79 12.919 -16.315 3.178 1.00 0.00 N ATOM 1009 CA GLY A 79 14.262 -16.288 3.732 1.00 0.00 C ATOM 1010 C GLY A 79 15.167 -15.352 2.929 1.00 0.00 C ATOM 1011 O GLY A 79 16.361 -15.612 2.782 1.00 0.00 O ATOM 0 H GLY A 79 12.193 -15.963 3.802 1.00 0.00 H new ATOM 0 HA2 GLY A 79 14.224 -15.960 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 79 14.680 -17.294 3.730 1.00 0.00 H new ATOM 1015 N MET A 80 14.566 -14.282 2.431 1.00 0.00 N ATOM 1016 CA MET A 80 15.303 -13.305 1.647 1.00 0.00 C ATOM 1017 C MET A 80 15.841 -12.182 2.536 1.00 0.00 C ATOM 1018 O MET A 80 15.542 -12.131 3.727 1.00 0.00 O ATOM 1019 CB MET A 80 14.386 -12.713 0.575 1.00 0.00 C ATOM 1020 CG MET A 80 14.473 -13.515 -0.725 1.00 0.00 C ATOM 1021 SD MET A 80 14.984 -12.452 -2.065 1.00 0.00 S ATOM 1022 CE MET A 80 13.451 -11.593 -2.381 1.00 0.00 C ATOM 0 H MET A 80 13.576 -14.070 2.555 1.00 0.00 H new ATOM 0 HA MET A 80 16.148 -13.808 1.177 1.00 0.00 H new ATOM 0 HB2 MET A 80 13.357 -12.707 0.935 1.00 0.00 H new ATOM 0 HB3 MET A 80 14.664 -11.676 0.386 1.00 0.00 H new ATOM 0 HG2 MET A 80 15.182 -14.335 -0.609 1.00 0.00 H new ATOM 0 HG3 MET A 80 13.505 -13.961 -0.952 1.00 0.00 H new ATOM 0 HE1 MET A 80 13.171 -11.721 -3.427 1.00 0.00 H new ATOM 0 HE2 MET A 80 12.667 -12.001 -1.743 1.00 0.00 H new ATOM 0 HE3 MET A 80 13.578 -10.532 -2.166 1.00 0.00 H new ATOM 1032 N SER A 81 16.627 -11.310 1.921 1.00 0.00 N ATOM 1033 CA SER A 81 17.210 -10.191 2.642 1.00 0.00 C ATOM 1034 C SER A 81 16.120 -9.183 3.013 1.00 0.00 C ATOM 1035 O SER A 81 15.081 -9.118 2.359 1.00 0.00 O ATOM 1036 CB SER A 81 18.302 -9.511 1.813 1.00 0.00 C ATOM 1037 OG SER A 81 19.479 -10.308 1.725 1.00 0.00 O ATOM 0 H SER A 81 16.874 -11.356 0.932 1.00 0.00 H new ATOM 0 HA SER A 81 17.669 -10.573 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 81 17.924 -9.310 0.810 1.00 0.00 H new ATOM 0 HB3 SER A 81 18.549 -8.548 2.259 1.00 0.00 H new ATOM 0 HG SER A 81 20.151 -9.840 1.187 1.00 0.00 H new ATOM 1043 N PRO A 82 16.403 -8.402 4.090 1.00 0.00 N ATOM 1044 CA PRO A 82 15.459 -7.401 4.557 1.00 0.00 C ATOM 1045 C PRO A 82 15.451 -6.182 3.632 1.00 0.00 C ATOM 1046 O PRO A 82 14.451 -5.471 3.545 1.00 0.00 O ATOM 1047 CB PRO A 82 15.904 -7.070 5.972 1.00 0.00 C ATOM 1048 CG PRO A 82 17.343 -7.548 6.079 1.00 0.00 C ATOM 1049 CD PRO A 82 17.623 -8.452 4.890 1.00 0.00 C ATOM 0 HA PRO A 82 14.429 -7.759 4.551 1.00 0.00 H new ATOM 0 HB2 PRO A 82 15.833 -5.999 6.163 1.00 0.00 H new ATOM 0 HB3 PRO A 82 15.271 -7.568 6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 82 18.028 -6.700 6.083 1.00 0.00 H new ATOM 0 HG3 PRO A 82 17.498 -8.087 7.013 1.00 0.00 H new ATOM 0 HD2 PRO A 82 18.484 -8.102 4.321 1.00 0.00 H new ATOM 0 HD3 PRO A 82 17.845 -9.470 5.210 1.00 0.00 H new ATOM 1057 N LEU A 83 16.577 -5.978 2.964 1.00 0.00 N ATOM 1058 CA LEU A 83 16.713 -4.858 2.049 1.00 0.00 C ATOM 1059 C LEU A 83 16.098 -5.231 0.699 1.00 0.00 C ATOM 1060 O LEU A 83 15.348 -4.449 0.117 1.00 0.00 O ATOM 1061 CB LEU A 83 18.174 -4.414 1.958 1.00 0.00 C ATOM 1062 CG LEU A 83 18.621 -3.364 2.978 1.00 0.00 C ATOM 1063 CD1 LEU A 83 20.142 -3.374 3.144 1.00 0.00 C ATOM 1064 CD2 LEU A 83 18.094 -1.977 2.603 1.00 0.00 C ATOM 0 H LEU A 83 17.404 -6.570 3.039 1.00 0.00 H new ATOM 0 HA LEU A 83 16.165 -3.993 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 83 18.808 -5.294 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 83 18.351 -4.019 0.958 1.00 0.00 H new ATOM 0 HG LEU A 83 18.190 -3.622 3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 83 20.433 -2.619 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 83 20.464 -4.356 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 83 20.614 -3.154 2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 83 18.426 -1.249 3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 83 18.476 -1.696 1.622 1.00 0.00 H new ATOM 0 HD23 LEU A 83 17.005 -1.997 2.576 1.00 0.00 H new ATOM 1076 N GLN A 84 16.439 -6.426 0.240 1.00 0.00 N ATOM 1077 CA GLN A 84 15.930 -6.912 -1.032 1.00 0.00 C ATOM 1078 C GLN A 84 14.401 -6.860 -1.046 1.00 0.00 C ATOM 1079 O GLN A 84 13.804 -6.310 -1.971 1.00 0.00 O ATOM 1080 CB GLN A 84 16.432 -8.329 -1.318 1.00 0.00 C ATOM 1081 CG GLN A 84 17.930 -8.326 -1.633 1.00 0.00 C ATOM 1082 CD GLN A 84 18.362 -9.657 -2.252 1.00 0.00 C ATOM 1083 OE1 GLN A 84 19.057 -10.456 -1.646 1.00 0.00 O ATOM 1084 NE2 GLN A 84 17.914 -9.850 -3.489 1.00 0.00 N ATOM 0 H GLN A 84 17.061 -7.072 0.726 1.00 0.00 H new ATOM 0 HA GLN A 84 16.304 -6.262 -1.823 1.00 0.00 H new ATOM 0 HB2 GLN A 84 16.239 -8.968 -0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 84 15.881 -8.752 -2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 84 18.160 -7.510 -2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 84 18.497 -8.144 -0.720 1.00 0.00 H new ATOM 0 HE21 GLN A 84 17.336 -9.140 -3.939 1.00 0.00 H new ATOM 0 HE22 GLN A 84 18.148 -10.708 -3.988 1.00 0.00 H new ATOM 1093 N ARG A 85 13.811 -7.438 -0.011 1.00 0.00 N ATOM 1094 CA ARG A 85 12.363 -7.464 0.107 1.00 0.00 C ATOM 1095 C ARG A 85 11.770 -6.123 -0.332 1.00 0.00 C ATOM 1096 O ARG A 85 11.010 -6.062 -1.297 1.00 0.00 O ATOM 1097 CB ARG A 85 11.932 -7.758 1.545 1.00 0.00 C ATOM 1098 CG ARG A 85 12.150 -9.232 1.893 1.00 0.00 C ATOM 1099 CD ARG A 85 12.159 -9.443 3.408 1.00 0.00 C ATOM 1100 NE ARG A 85 12.623 -10.812 3.726 1.00 0.00 N ATOM 1101 CZ ARG A 85 12.562 -11.362 4.946 1.00 0.00 C ATOM 1102 NH1 ARG A 85 12.057 -10.662 5.971 1.00 0.00 N ATOM 1103 NH2 ARG A 85 13.006 -12.611 5.142 1.00 0.00 N ATOM 0 H ARG A 85 14.309 -7.892 0.754 1.00 0.00 H new ATOM 0 HA ARG A 85 11.992 -8.259 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 85 12.498 -7.131 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 85 10.880 -7.502 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 85 11.362 -9.836 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 85 13.094 -9.573 1.469 1.00 0.00 H new ATOM 0 HD2 ARG A 85 12.812 -8.710 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 85 11.158 -9.286 3.811 1.00 0.00 H new ATOM 0 HE ARG A 85 13.014 -11.372 2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 85 11.719 -9.711 5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 85 12.010 -11.080 6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 85 13.391 -13.144 4.362 1.00 0.00 H new ATOM 0 HH22 ARG A 85 12.959 -13.029 6.071 1.00 0.00 H new ATOM 1117 N HIS A 86 12.141 -5.082 0.399 1.00 0.00 N ATOM 1118 CA HIS A 86 11.656 -3.746 0.097 1.00 0.00 C ATOM 1119 C HIS A 86 12.036 -3.373 -1.337 1.00 0.00 C ATOM 1120 O HIS A 86 11.230 -2.800 -2.068 1.00 0.00 O ATOM 1121 CB HIS A 86 12.168 -2.737 1.127 1.00 0.00 C ATOM 1122 CG HIS A 86 11.529 -2.871 2.489 1.00 0.00 C ATOM 1123 ND1 HIS A 86 11.257 -1.783 3.299 1.00 0.00 N ATOM 1124 CD2 HIS A 86 11.112 -3.975 3.172 1.00 0.00 C ATOM 1125 CE1 HIS A 86 10.701 -2.224 4.418 1.00 0.00 C ATOM 1126 NE2 HIS A 86 10.612 -3.582 4.338 1.00 0.00 N ATOM 0 H HIS A 86 12.771 -5.137 1.199 1.00 0.00 H new ATOM 0 HA HIS A 86 10.568 -3.727 0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 86 13.247 -2.854 1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 86 11.991 -1.729 0.752 1.00 0.00 H new ATOM 0 HD2 HIS A 86 11.177 -4.995 2.824 1.00 0.00 H new ATOM 0 HE1 HIS A 86 10.375 -1.614 5.248 1.00 0.00 H new ATOM 0 HE2 HIS A 86 10.225 -4.195 5.055 1.00 0.00 H new ATOM 1134 N ARG A 87 13.265 -3.714 -1.698 1.00 0.00 N ATOM 1135 CA ARG A 87 13.761 -3.423 -3.032 1.00 0.00 C ATOM 1136 C ARG A 87 12.795 -3.963 -4.088 1.00 0.00 C ATOM 1137 O ARG A 87 12.454 -3.262 -5.039 1.00 0.00 O ATOM 1138 CB ARG A 87 15.144 -4.041 -3.252 1.00 0.00 C ATOM 1139 CG ARG A 87 15.802 -3.477 -4.513 1.00 0.00 C ATOM 1140 CD ARG A 87 16.829 -4.458 -5.080 1.00 0.00 C ATOM 1141 NE ARG A 87 18.108 -3.759 -5.338 1.00 0.00 N ATOM 1142 CZ ARG A 87 18.991 -3.434 -4.384 1.00 0.00 C ATOM 1143 NH1 ARG A 87 18.740 -3.742 -3.105 1.00 0.00 N ATOM 1144 NH2 ARG A 87 20.126 -2.800 -4.710 1.00 0.00 N ATOM 0 H ARG A 87 13.932 -4.189 -1.089 1.00 0.00 H new ATOM 0 HA ARG A 87 13.840 -2.340 -3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 87 15.777 -3.842 -2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 87 15.053 -5.124 -3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 87 15.039 -3.269 -5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 87 16.288 -2.529 -4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 87 16.988 -5.277 -4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 87 16.453 -4.898 -6.004 1.00 0.00 H new ATOM 0 HE ARG A 87 18.331 -3.509 -6.302 1.00 0.00 H new ATOM 0 HH11 ARG A 87 17.876 -4.224 -2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 87 19.413 -3.494 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 87 20.317 -2.565 -5.684 1.00 0.00 H new ATOM 0 HH22 ARG A 87 20.798 -2.552 -3.984 1.00 0.00 H new ATOM 1158 N LEU A 88 12.381 -5.205 -3.884 1.00 0.00 N ATOM 1159 CA LEU A 88 11.460 -5.847 -4.807 1.00 0.00 C ATOM 1160 C LEU A 88 10.229 -4.958 -4.995 1.00 0.00 C ATOM 1161 O LEU A 88 9.773 -4.753 -6.118 1.00 0.00 O ATOM 1162 CB LEU A 88 11.128 -7.264 -4.334 1.00 0.00 C ATOM 1163 CG LEU A 88 11.664 -8.404 -5.203 1.00 0.00 C ATOM 1164 CD1 LEU A 88 12.714 -9.221 -4.448 1.00 0.00 C ATOM 1165 CD2 LEU A 88 10.523 -9.279 -5.724 1.00 0.00 C ATOM 0 H LEU A 88 12.666 -5.784 -3.094 1.00 0.00 H new ATOM 0 HA LEU A 88 11.923 -5.963 -5.787 1.00 0.00 H new ATOM 0 HB2 LEU A 88 11.518 -7.389 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 88 10.044 -7.360 -4.271 1.00 0.00 H new ATOM 0 HG LEU A 88 12.158 -7.969 -6.072 1.00 0.00 H new ATOM 0 HD11 LEU A 88 13.079 -10.025 -5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 88 13.546 -8.574 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 88 12.267 -9.647 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 88 10.931 -10.081 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 88 9.979 -9.708 -4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 88 9.844 -8.673 -6.323 1.00 0.00 H new ATOM 1177 N VAL A 89 9.727 -4.454 -3.877 1.00 0.00 N ATOM 1178 CA VAL A 89 8.558 -3.591 -3.904 1.00 0.00 C ATOM 1179 C VAL A 89 8.945 -2.234 -4.497 1.00 0.00 C ATOM 1180 O VAL A 89 8.285 -1.742 -5.411 1.00 0.00 O ATOM 1181 CB VAL A 89 7.957 -3.481 -2.502 1.00 0.00 C ATOM 1182 CG1 VAL A 89 6.833 -2.443 -2.467 1.00 0.00 C ATOM 1183 CG2 VAL A 89 7.461 -4.842 -2.009 1.00 0.00 C ATOM 0 H VAL A 89 10.108 -4.627 -2.947 1.00 0.00 H new ATOM 0 HA VAL A 89 7.784 -4.016 -4.543 1.00 0.00 H new ATOM 0 HB VAL A 89 8.744 -3.146 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 89 6.423 -2.385 -1.459 1.00 0.00 H new ATOM 0 HG12 VAL A 89 7.228 -1.469 -2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 89 6.046 -2.735 -3.162 1.00 0.00 H new ATOM 0 HG21 VAL A 89 7.039 -4.735 -1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 89 6.696 -5.218 -2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 89 8.295 -5.543 -1.977 1.00 0.00 H new ATOM 1193 N HIS A 90 10.012 -1.669 -3.953 1.00 0.00 N ATOM 1194 CA HIS A 90 10.494 -0.379 -4.417 1.00 0.00 C ATOM 1195 C HIS A 90 10.690 -0.420 -5.934 1.00 0.00 C ATOM 1196 O HIS A 90 10.290 0.504 -6.640 1.00 0.00 O ATOM 1197 CB HIS A 90 11.763 0.029 -3.666 1.00 0.00 C ATOM 1198 CG HIS A 90 11.536 0.354 -2.208 1.00 0.00 C ATOM 1199 ND1 HIS A 90 10.391 0.371 -1.467 1.00 0.00 N flip ATOM 1200 CD2 HIS A 90 12.562 0.712 -1.352 1.00 0.00 C flip ATOM 1201 CE1 HIS A 90 10.702 0.719 -0.224 1.00 0.00 C flip ATOM 1202 NE2 HIS A 90 12.047 0.932 -0.151 1.00 0.00 N flip ATOM 0 H HIS A 90 10.557 -2.081 -3.195 1.00 0.00 H new ATOM 0 HA HIS A 90 9.752 0.390 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS A 90 12.491 -0.779 -3.739 1.00 0.00 H new ATOM 0 HB3 HIS A 90 12.200 0.898 -4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 90 13.605 0.798 -1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 90 10.004 0.817 0.595 1.00 0.00 H new ATOM 0 HE2 HIS A 90 12.565 1.212 0.682 1.00 0.00 H new ATOM 1210 N GLU A 91 11.307 -1.500 -6.390 1.00 0.00 N ATOM 1211 CA GLU A 91 11.561 -1.674 -7.810 1.00 0.00 C ATOM 1212 C GLU A 91 10.260 -1.536 -8.603 1.00 0.00 C ATOM 1213 O GLU A 91 10.223 -0.858 -9.628 1.00 0.00 O ATOM 1214 CB GLU A 91 12.232 -3.021 -8.086 1.00 0.00 C ATOM 1215 CG GLU A 91 13.683 -2.829 -8.534 1.00 0.00 C ATOM 1216 CD GLU A 91 14.041 -3.799 -9.662 1.00 0.00 C ATOM 1217 OE1 GLU A 91 13.469 -3.627 -10.760 1.00 0.00 O ATOM 1218 OE2 GLU A 91 14.878 -4.689 -9.400 1.00 0.00 O ATOM 0 H GLU A 91 11.639 -2.264 -5.801 1.00 0.00 H new ATOM 0 HA GLU A 91 12.246 -0.891 -8.135 1.00 0.00 H new ATOM 0 HB2 GLU A 91 12.204 -3.637 -7.187 1.00 0.00 H new ATOM 0 HB3 GLU A 91 11.677 -3.557 -8.857 1.00 0.00 H new ATOM 0 HG2 GLU A 91 13.831 -1.803 -8.871 1.00 0.00 H new ATOM 0 HG3 GLU A 91 14.352 -2.986 -7.688 1.00 0.00 H new ATOM 1225 N ALA A 92 9.225 -2.191 -8.098 1.00 0.00 N ATOM 1226 CA ALA A 92 7.925 -2.150 -8.746 1.00 0.00 C ATOM 1227 C ALA A 92 7.292 -0.775 -8.524 1.00 0.00 C ATOM 1228 O ALA A 92 6.702 -0.205 -9.440 1.00 0.00 O ATOM 1229 CB ALA A 92 7.052 -3.287 -8.211 1.00 0.00 C ATOM 0 H ALA A 92 9.260 -2.753 -7.248 1.00 0.00 H new ATOM 0 HA ALA A 92 8.028 -2.296 -9.821 1.00 0.00 H new ATOM 0 HB1 ALA A 92 6.077 -3.256 -8.697 1.00 0.00 H new ATOM 0 HB2 ALA A 92 7.532 -4.243 -8.420 1.00 0.00 H new ATOM 0 HB3 ALA A 92 6.925 -3.172 -7.135 1.00 0.00 H new ATOM 1235 N LEU A 93 7.436 -0.283 -7.303 1.00 0.00 N ATOM 1236 CA LEU A 93 6.886 1.015 -6.949 1.00 0.00 C ATOM 1237 C LEU A 93 8.031 1.994 -6.684 1.00 0.00 C ATOM 1238 O LEU A 93 8.160 2.520 -5.579 1.00 0.00 O ATOM 1239 CB LEU A 93 5.908 0.881 -5.781 1.00 0.00 C ATOM 1240 CG LEU A 93 4.618 0.110 -6.070 1.00 0.00 C ATOM 1241 CD1 LEU A 93 4.195 0.277 -7.530 1.00 0.00 C ATOM 1242 CD2 LEU A 93 4.762 -1.363 -5.680 1.00 0.00 C ATOM 0 H LEU A 93 7.926 -0.760 -6.546 1.00 0.00 H new ATOM 0 HA LEU A 93 6.304 1.421 -7.776 1.00 0.00 H new ATOM 0 HB2 LEU A 93 6.424 0.390 -4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 93 5.641 1.881 -5.440 1.00 0.00 H new ATOM 0 HG LEU A 93 3.823 0.531 -5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 93 3.276 -0.281 -7.709 1.00 0.00 H new ATOM 0 HD12 LEU A 93 4.026 1.333 -7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 93 4.982 -0.102 -8.182 1.00 0.00 H new ATOM 0 HD21 LEU A 93 3.832 -1.889 -5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 93 5.574 -1.813 -6.251 1.00 0.00 H new ATOM 0 HD23 LEU A 93 4.983 -1.438 -4.615 1.00 0.00 H new ATOM 1254 N SER A 94 8.833 2.211 -7.716 1.00 0.00 N ATOM 1255 CA SER A 94 9.963 3.118 -7.608 1.00 0.00 C ATOM 1256 C SER A 94 9.498 4.560 -7.822 1.00 0.00 C ATOM 1257 O SER A 94 10.051 5.488 -7.234 1.00 0.00 O ATOM 1258 CB SER A 94 11.056 2.758 -8.616 1.00 0.00 C ATOM 1259 OG SER A 94 12.258 2.341 -7.973 1.00 0.00 O ATOM 0 H SER A 94 8.723 1.774 -8.631 1.00 0.00 H new ATOM 0 HA SER A 94 10.384 3.023 -6.607 1.00 0.00 H new ATOM 0 HB2 SER A 94 10.699 1.962 -9.269 1.00 0.00 H new ATOM 0 HB3 SER A 94 11.264 3.621 -9.249 1.00 0.00 H new ATOM 0 HG SER A 94 12.054 1.636 -7.323 1.00 0.00 H new ATOM 1265 N GLU A 95 8.487 4.703 -8.666 1.00 0.00 N ATOM 1266 CA GLU A 95 7.941 6.016 -8.965 1.00 0.00 C ATOM 1267 C GLU A 95 6.982 6.457 -7.857 1.00 0.00 C ATOM 1268 O GLU A 95 6.577 7.618 -7.808 1.00 0.00 O ATOM 1269 CB GLU A 95 7.246 6.024 -10.327 1.00 0.00 C ATOM 1270 CG GLU A 95 8.062 6.810 -11.355 1.00 0.00 C ATOM 1271 CD GLU A 95 7.157 7.401 -12.438 1.00 0.00 C ATOM 1272 OE1 GLU A 95 6.611 8.497 -12.187 1.00 0.00 O ATOM 1273 OE2 GLU A 95 7.032 6.743 -13.494 1.00 0.00 O ATOM 0 H GLU A 95 8.031 3.931 -9.153 1.00 0.00 H new ATOM 0 HA GLU A 95 8.765 6.728 -9.011 1.00 0.00 H new ATOM 0 HB2 GLU A 95 7.107 5.000 -10.674 1.00 0.00 H new ATOM 0 HB3 GLU A 95 6.254 6.466 -10.230 1.00 0.00 H new ATOM 0 HG2 GLU A 95 8.608 7.610 -10.856 1.00 0.00 H new ATOM 0 HG3 GLU A 95 8.804 6.156 -11.813 1.00 0.00 H new ATOM 1280 N GLU A 96 6.648 5.508 -6.995 1.00 0.00 N ATOM 1281 CA GLU A 96 5.744 5.784 -5.891 1.00 0.00 C ATOM 1282 C GLU A 96 6.507 6.421 -4.728 1.00 0.00 C ATOM 1283 O GLU A 96 5.987 7.306 -4.050 1.00 0.00 O ATOM 1284 CB GLU A 96 5.021 4.513 -5.443 1.00 0.00 C ATOM 1285 CG GLU A 96 4.325 3.833 -6.624 1.00 0.00 C ATOM 1286 CD GLU A 96 3.148 4.673 -7.124 1.00 0.00 C ATOM 1287 OE1 GLU A 96 2.954 5.771 -6.558 1.00 0.00 O ATOM 1288 OE2 GLU A 96 2.469 4.199 -8.060 1.00 0.00 O ATOM 0 H GLU A 96 6.987 4.547 -7.039 1.00 0.00 H new ATOM 0 HA GLU A 96 4.987 6.490 -6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 96 5.735 3.824 -4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 96 4.287 4.759 -4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.039 3.682 -7.434 1.00 0.00 H new ATOM 0 HG3 GLU A 96 3.971 2.847 -6.323 1.00 0.00 H new ATOM 1295 N LEU A 97 7.728 5.945 -4.531 1.00 0.00 N ATOM 1296 CA LEU A 97 8.567 6.456 -3.461 1.00 0.00 C ATOM 1297 C LEU A 97 9.560 7.468 -4.036 1.00 0.00 C ATOM 1298 O LEU A 97 10.423 7.973 -3.320 1.00 0.00 O ATOM 1299 CB LEU A 97 9.232 5.304 -2.705 1.00 0.00 C ATOM 1300 CG LEU A 97 8.294 4.214 -2.183 1.00 0.00 C ATOM 1301 CD1 LEU A 97 8.839 2.821 -2.504 1.00 0.00 C ATOM 1302 CD2 LEU A 97 8.024 4.393 -0.687 1.00 0.00 C ATOM 0 H LEU A 97 8.156 5.211 -5.095 1.00 0.00 H new ATOM 0 HA LEU A 97 7.963 6.985 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 97 9.966 4.839 -3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 97 9.780 5.719 -1.859 1.00 0.00 H new ATOM 0 HG LEU A 97 7.338 4.312 -2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 97 8.153 2.065 -2.122 1.00 0.00 H new ATOM 0 HD12 LEU A 97 8.938 2.709 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 97 9.815 2.695 -2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 97 7.355 3.605 -0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 97 8.964 4.337 -0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 97 7.561 5.364 -0.515 1.00 0.00 H new ATOM 1314 N ALA A 98 9.404 7.734 -5.325 1.00 0.00 N ATOM 1315 CA ALA A 98 10.276 8.677 -6.005 1.00 0.00 C ATOM 1316 C ALA A 98 9.443 9.848 -6.531 1.00 0.00 C ATOM 1317 O ALA A 98 9.678 10.335 -7.635 1.00 0.00 O ATOM 1318 CB ALA A 98 11.037 7.956 -7.119 1.00 0.00 C ATOM 0 H ALA A 98 8.687 7.313 -5.916 1.00 0.00 H new ATOM 0 HA ALA A 98 11.015 9.083 -5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 98 11.691 8.663 -7.629 1.00 0.00 H new ATOM 0 HB2 ALA A 98 11.636 7.153 -6.690 1.00 0.00 H new ATOM 0 HB3 ALA A 98 10.327 7.538 -7.833 1.00 0.00 H new ATOM 1324 N GLY A 99 8.486 10.266 -5.714 1.00 0.00 N ATOM 1325 CA GLY A 99 7.617 11.370 -6.083 1.00 0.00 C ATOM 1326 C GLY A 99 6.535 11.593 -5.025 1.00 0.00 C ATOM 1327 O GLY A 99 6.617 12.532 -4.236 1.00 0.00 O ATOM 0 H GLY A 99 8.294 9.860 -4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 99 8.208 12.278 -6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 99 7.151 11.165 -7.047 1.00 0.00 H new ATOM 1331 N PRO A 100 5.518 10.689 -5.044 1.00 0.00 N ATOM 1332 CA PRO A 100 4.421 10.778 -4.096 1.00 0.00 C ATOM 1333 C PRO A 100 4.857 10.310 -2.706 1.00 0.00 C ATOM 1334 O PRO A 100 5.120 11.128 -1.826 1.00 0.00 O ATOM 1335 CB PRO A 100 3.316 9.921 -4.691 1.00 0.00 C ATOM 1336 CG PRO A 100 3.993 9.016 -5.707 1.00 0.00 C ATOM 1337 CD PRO A 100 5.387 9.564 -5.964 1.00 0.00 C ATOM 0 HA PRO A 100 4.077 11.801 -3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 100 2.816 9.336 -3.919 1.00 0.00 H new ATOM 0 HB3 PRO A 100 2.554 10.540 -5.165 1.00 0.00 H new ATOM 0 HG2 PRO A 100 4.048 7.994 -5.331 1.00 0.00 H new ATOM 0 HG3 PRO A 100 3.419 8.985 -6.633 1.00 0.00 H new ATOM 0 HD2 PRO A 100 6.150 8.809 -5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 100 5.502 9.884 -7.000 1.00 0.00 H new ATOM 1345 N VAL A 101 4.922 8.996 -2.552 1.00 0.00 N ATOM 1346 CA VAL A 101 5.322 8.409 -1.285 1.00 0.00 C ATOM 1347 C VAL A 101 6.734 8.881 -0.933 1.00 0.00 C ATOM 1348 O VAL A 101 7.611 8.924 -1.794 1.00 0.00 O ATOM 1349 CB VAL A 101 5.200 6.885 -1.352 1.00 0.00 C ATOM 1350 CG1 VAL A 101 5.250 6.270 0.048 1.00 0.00 C ATOM 1351 CG2 VAL A 101 3.926 6.469 -2.089 1.00 0.00 C ATOM 0 H VAL A 101 4.704 8.321 -3.285 1.00 0.00 H new ATOM 0 HA VAL A 101 4.660 8.739 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 101 6.052 6.505 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 101 5.161 5.186 -0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 101 6.197 6.524 0.524 1.00 0.00 H new ATOM 0 HG13 VAL A 101 4.427 6.661 0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 101 3.864 5.381 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 101 3.057 6.866 -1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 101 3.949 6.863 -3.105 1.00 0.00 H new ATOM 1361 N HIS A 102 6.910 9.224 0.335 1.00 0.00 N ATOM 1362 CA HIS A 102 8.201 9.691 0.812 1.00 0.00 C ATOM 1363 C HIS A 102 8.799 8.659 1.769 1.00 0.00 C ATOM 1364 O HIS A 102 10.017 8.579 1.920 1.00 0.00 O ATOM 1365 CB HIS A 102 8.077 11.081 1.440 1.00 0.00 C ATOM 1366 CG HIS A 102 7.851 12.189 0.439 1.00 0.00 C ATOM 1367 ND1 HIS A 102 7.523 12.142 -0.884 1.00 0.00 N flip ATOM 1368 CD2 HIS A 102 7.960 13.529 0.768 1.00 0.00 C flip ATOM 1369 CE1 HIS A 102 7.434 13.386 -1.338 1.00 0.00 C flip ATOM 1370 NE2 HIS A 102 7.706 14.248 -0.316 1.00 0.00 N flip ATOM 0 H HIS A 102 6.180 9.188 1.047 1.00 0.00 H new ATOM 0 HA HIS A 102 8.887 9.795 -0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 102 7.252 11.075 2.152 1.00 0.00 H new ATOM 0 HB3 HIS A 102 8.984 11.295 2.005 1.00 0.00 H new ATOM 0 HD2 HIS A 102 8.210 13.922 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 102 7.187 13.669 -2.350 1.00 0.00 H new ATOM 0 HE2 HIS A 102 7.713 15.266 -0.376 1.00 0.00 H new ATOM 1378 N ALA A 103 7.914 7.894 2.392 1.00 0.00 N ATOM 1379 CA ALA A 103 8.339 6.870 3.331 1.00 0.00 C ATOM 1380 C ALA A 103 7.122 6.056 3.776 1.00 0.00 C ATOM 1381 O ALA A 103 6.219 6.584 4.422 1.00 0.00 O ATOM 1382 CB ALA A 103 9.063 7.526 4.508 1.00 0.00 C ATOM 0 H ALA A 103 6.904 7.963 2.265 1.00 0.00 H new ATOM 0 HA ALA A 103 9.041 6.183 2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 103 9.382 6.758 5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 103 9.935 8.068 4.142 1.00 0.00 H new ATOM 0 HB3 ALA A 103 8.388 8.220 5.009 1.00 0.00 H new ATOM 1388 N LEU A 104 7.138 4.782 3.411 1.00 0.00 N ATOM 1389 CA LEU A 104 6.047 3.889 3.765 1.00 0.00 C ATOM 1390 C LEU A 104 6.620 2.611 4.381 1.00 0.00 C ATOM 1391 O LEU A 104 7.583 2.046 3.865 1.00 0.00 O ATOM 1392 CB LEU A 104 5.147 3.638 2.554 1.00 0.00 C ATOM 1393 CG LEU A 104 5.295 2.274 1.878 1.00 0.00 C ATOM 1394 CD1 LEU A 104 4.381 1.235 2.532 1.00 0.00 C ATOM 1395 CD2 LEU A 104 5.056 2.379 0.371 1.00 0.00 C ATOM 0 H LEU A 104 7.888 4.347 2.874 1.00 0.00 H new ATOM 0 HA LEU A 104 5.407 4.348 4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 104 4.110 3.755 2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 104 5.345 4.412 1.813 1.00 0.00 H new ATOM 0 HG LEU A 104 6.321 1.934 2.018 1.00 0.00 H new ATOM 0 HD11 LEU A 104 4.506 0.274 2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 104 4.642 1.133 3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 104 3.343 1.557 2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 104 5.167 1.395 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 104 4.048 2.752 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 104 5.782 3.065 -0.066 1.00 0.00 H new ATOM 1407 N ALA A 105 6.002 2.191 5.475 1.00 0.00 N ATOM 1408 CA ALA A 105 6.438 0.990 6.167 1.00 0.00 C ATOM 1409 C ALA A 105 5.885 -0.239 5.443 1.00 0.00 C ATOM 1410 O ALA A 105 4.717 -0.588 5.608 1.00 0.00 O ATOM 1411 CB ALA A 105 5.995 1.054 7.630 1.00 0.00 C ATOM 0 H ALA A 105 5.203 2.661 5.899 1.00 0.00 H new ATOM 0 HA ALA A 105 7.525 0.916 6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 105 6.322 0.153 8.149 1.00 0.00 H new ATOM 0 HB2 ALA A 105 6.438 1.928 8.106 1.00 0.00 H new ATOM 0 HB3 ALA A 105 4.908 1.126 7.678 1.00 0.00 H new ATOM 1417 N ILE A 106 6.750 -0.862 4.656 1.00 0.00 N ATOM 1418 CA ILE A 106 6.362 -2.045 3.907 1.00 0.00 C ATOM 1419 C ILE A 106 6.519 -3.280 4.796 1.00 0.00 C ATOM 1420 O ILE A 106 7.505 -3.409 5.519 1.00 0.00 O ATOM 1421 CB ILE A 106 7.145 -2.128 2.595 1.00 0.00 C ATOM 1422 CG1 ILE A 106 7.058 -0.812 1.820 1.00 0.00 C ATOM 1423 CG2 ILE A 106 6.682 -3.320 1.754 1.00 0.00 C ATOM 1424 CD1 ILE A 106 7.737 -0.933 0.454 1.00 0.00 C ATOM 0 H ILE A 106 7.718 -0.570 4.521 1.00 0.00 H new ATOM 0 HA ILE A 106 5.311 -1.989 3.622 1.00 0.00 H new ATOM 0 HB ILE A 106 8.196 -2.292 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 106 6.013 -0.533 1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 106 7.530 -0.015 2.395 1.00 0.00 H new ATOM 0 HG21 ILE A 106 7.255 -3.356 0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 106 6.839 -4.242 2.313 1.00 0.00 H new ATOM 0 HG23 ILE A 106 5.622 -3.212 1.522 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.660 0.017 -0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 106 8.788 -1.188 0.591 1.00 0.00 H new ATOM 0 HD13 ILE A 106 7.247 -1.714 -0.128 1.00 0.00 H new ATOM 1436 N GLN A 107 5.530 -4.159 4.713 1.00 0.00 N ATOM 1437 CA GLN A 107 5.545 -5.379 5.500 1.00 0.00 C ATOM 1438 C GLN A 107 5.807 -6.589 4.600 1.00 0.00 C ATOM 1439 O GLN A 107 4.884 -7.120 3.985 1.00 0.00 O ATOM 1440 CB GLN A 107 4.238 -5.547 6.277 1.00 0.00 C ATOM 1441 CG GLN A 107 4.507 -5.713 7.774 1.00 0.00 C ATOM 1442 CD GLN A 107 3.808 -4.618 8.582 1.00 0.00 C ATOM 1443 OE1 GLN A 107 3.586 -3.513 8.117 1.00 0.00 O ATOM 1444 NE2 GLN A 107 3.473 -4.987 9.816 1.00 0.00 N ATOM 0 H GLN A 107 4.713 -4.049 4.112 1.00 0.00 H new ATOM 0 HA GLN A 107 6.355 -5.309 6.226 1.00 0.00 H new ATOM 0 HB2 GLN A 107 3.599 -4.679 6.113 1.00 0.00 H new ATOM 0 HB3 GLN A 107 3.697 -6.416 5.903 1.00 0.00 H new ATOM 0 HG2 GLN A 107 4.158 -6.692 8.103 1.00 0.00 H new ATOM 0 HG3 GLN A 107 5.580 -5.678 7.960 1.00 0.00 H new ATOM 0 HE21 GLN A 107 3.689 -5.929 10.143 1.00 0.00 H new ATOM 0 HE22 GLN A 107 3.001 -4.328 10.435 1.00 0.00 H new ATOM 1453 N ALA A 108 7.069 -6.988 4.552 1.00 0.00 N ATOM 1454 CA ALA A 108 7.464 -8.125 3.737 1.00 0.00 C ATOM 1455 C ALA A 108 7.465 -9.389 4.599 1.00 0.00 C ATOM 1456 O ALA A 108 8.400 -9.621 5.364 1.00 0.00 O ATOM 1457 CB ALA A 108 8.829 -7.850 3.103 1.00 0.00 C ATOM 0 H ALA A 108 7.832 -6.545 5.064 1.00 0.00 H new ATOM 0 HA ALA A 108 6.753 -8.280 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 108 9.125 -8.703 2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 108 8.767 -6.960 2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 108 9.569 -7.691 3.887 1.00 0.00 H new ATOM 1463 N LYS A 109 6.407 -10.172 4.447 1.00 0.00 N ATOM 1464 CA LYS A 109 6.275 -11.406 5.202 1.00 0.00 C ATOM 1465 C LYS A 109 6.019 -12.565 4.236 1.00 0.00 C ATOM 1466 O LYS A 109 5.827 -12.350 3.040 1.00 0.00 O ATOM 1467 CB LYS A 109 5.204 -11.259 6.284 1.00 0.00 C ATOM 1468 CG LYS A 109 5.336 -9.918 7.009 1.00 0.00 C ATOM 1469 CD LYS A 109 5.415 -10.119 8.523 1.00 0.00 C ATOM 1470 CE LYS A 109 5.238 -8.790 9.262 1.00 0.00 C ATOM 1471 NZ LYS A 109 5.851 -8.860 10.607 1.00 0.00 N ATOM 0 H LYS A 109 5.633 -9.976 3.812 1.00 0.00 H new ATOM 0 HA LYS A 109 7.201 -11.631 5.731 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.214 -11.337 5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.293 -12.075 7.002 1.00 0.00 H new ATOM 0 HG2 LYS A 109 6.229 -9.398 6.660 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.483 -9.284 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 109 4.645 -10.822 8.841 1.00 0.00 H new ATOM 0 HD3 LYS A 109 6.377 -10.560 8.785 1.00 0.00 H new ATOM 0 HE2 LYS A 109 5.696 -7.984 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 109 4.177 -8.555 9.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 5.722 -7.951 11.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 5.395 -9.616 11.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 6.867 -9.063 10.515 1.00 0.00 H new ATOM 1485 N THR A 110 6.023 -13.768 4.791 1.00 0.00 N ATOM 1486 CA THR A 110 5.793 -14.961 3.994 1.00 0.00 C ATOM 1487 C THR A 110 4.441 -15.585 4.345 1.00 0.00 C ATOM 1488 O THR A 110 3.844 -15.247 5.366 1.00 0.00 O ATOM 1489 CB THR A 110 6.974 -15.908 4.210 1.00 0.00 C ATOM 1490 OG1 THR A 110 7.373 -15.665 5.556 1.00 0.00 O ATOM 1491 CG2 THR A 110 8.200 -15.515 3.382 1.00 0.00 C ATOM 0 H THR A 110 6.182 -13.942 5.783 1.00 0.00 H new ATOM 0 HA THR A 110 5.739 -14.723 2.932 1.00 0.00 H new ATOM 0 HB THR A 110 6.674 -16.924 3.955 1.00 0.00 H new ATOM 0 HG1 THR A 110 8.134 -16.240 5.780 1.00 0.00 H new ATOM 0 HG21 THR A 110 9.009 -16.220 3.573 1.00 0.00 H new ATOM 0 HG22 THR A 110 7.945 -15.534 2.322 1.00 0.00 H new ATOM 0 HG23 THR A 110 8.520 -14.511 3.660 1.00 0.00 H new ATOM 1499 N PRO A 111 3.986 -16.508 3.457 1.00 0.00 N ATOM 1500 CA PRO A 111 2.716 -17.183 3.663 1.00 0.00 C ATOM 1501 C PRO A 111 2.830 -18.243 4.760 1.00 0.00 C ATOM 1502 O PRO A 111 1.856 -18.929 5.070 1.00 0.00 O ATOM 1503 CB PRO A 111 2.356 -17.768 2.307 1.00 0.00 C ATOM 1504 CG PRO A 111 3.651 -17.799 1.510 1.00 0.00 C ATOM 1505 CD PRO A 111 4.667 -16.934 2.237 1.00 0.00 C ATOM 0 HA PRO A 111 1.933 -16.509 4.011 1.00 0.00 H new ATOM 0 HB2 PRO A 111 1.938 -18.769 2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 111 1.603 -17.159 1.806 1.00 0.00 H new ATOM 0 HG2 PRO A 111 4.017 -18.821 1.417 1.00 0.00 H new ATOM 0 HG3 PRO A 111 3.486 -17.426 0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 111 5.574 -17.495 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 111 4.965 -16.079 1.631 1.00 0.00 H new ATOM 1513 N ALA A 112 4.027 -18.345 5.318 1.00 0.00 N ATOM 1514 CA ALA A 112 4.281 -19.311 6.374 1.00 0.00 C ATOM 1515 C ALA A 112 4.350 -18.583 7.718 1.00 0.00 C ATOM 1516 O ALA A 112 4.022 -19.157 8.756 1.00 0.00 O ATOM 1517 CB ALA A 112 5.565 -20.083 6.062 1.00 0.00 C ATOM 0 H ALA A 112 4.832 -17.775 5.059 1.00 0.00 H new ATOM 0 HA ALA A 112 3.471 -20.037 6.433 1.00 0.00 H new ATOM 0 HB1 ALA A 112 5.756 -20.807 6.854 1.00 0.00 H new ATOM 0 HB2 ALA A 112 5.454 -20.605 5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 112 6.401 -19.387 5.998 1.00 0.00 H new ATOM 1523 N GLN A 113 4.779 -17.331 7.656 1.00 0.00 N ATOM 1524 CA GLN A 113 4.896 -16.520 8.855 1.00 0.00 C ATOM 1525 C GLN A 113 3.573 -15.806 9.143 1.00 0.00 C ATOM 1526 O GLN A 113 3.115 -15.778 10.284 1.00 0.00 O ATOM 1527 CB GLN A 113 6.044 -15.517 8.730 1.00 0.00 C ATOM 1528 CG GLN A 113 7.376 -16.234 8.498 1.00 0.00 C ATOM 1529 CD GLN A 113 7.991 -16.688 9.823 1.00 0.00 C ATOM 1530 OE1 GLN A 113 7.690 -16.172 10.887 1.00 0.00 O ATOM 1531 NE2 GLN A 113 8.869 -17.680 9.700 1.00 0.00 N ATOM 0 H GLN A 113 5.050 -16.859 6.794 1.00 0.00 H new ATOM 0 HA GLN A 113 5.123 -17.178 9.694 1.00 0.00 H new ATOM 0 HB2 GLN A 113 5.846 -14.834 7.904 1.00 0.00 H new ATOM 0 HB3 GLN A 113 6.105 -14.914 9.636 1.00 0.00 H new ATOM 0 HG2 GLN A 113 7.221 -17.097 7.850 1.00 0.00 H new ATOM 0 HG3 GLN A 113 8.067 -15.568 7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 113 9.076 -18.067 8.779 1.00 0.00 H new ATOM 0 HE22 GLN A 113 9.336 -18.054 10.527 1.00 0.00 H new ATOM 1540 N TRP A 114 2.998 -15.246 8.089 1.00 0.00 N ATOM 1541 CA TRP A 114 1.738 -14.534 8.215 1.00 0.00 C ATOM 1542 C TRP A 114 0.770 -15.420 9.002 1.00 0.00 C ATOM 1543 O TRP A 114 -0.033 -14.921 9.789 1.00 0.00 O ATOM 1544 CB TRP A 114 1.197 -14.131 6.842 1.00 0.00 C ATOM 1545 CG TRP A 114 -0.179 -13.462 6.886 1.00 0.00 C ATOM 1546 CD1 TRP A 114 -1.380 -14.036 6.732 1.00 0.00 C ATOM 1547 CD2 TRP A 114 -0.447 -12.062 7.108 1.00 0.00 C ATOM 1548 NE1 TRP A 114 -2.399 -13.111 6.837 1.00 0.00 N ATOM 1549 CE2 TRP A 114 -1.814 -11.872 7.073 1.00 0.00 C ATOM 1550 CE3 TRP A 114 0.435 -10.990 7.331 1.00 0.00 C ATOM 1551 CZ2 TRP A 114 -2.419 -10.623 7.253 1.00 0.00 C ATOM 1552 CZ3 TRP A 114 -0.186 -9.748 7.509 1.00 0.00 C ATOM 1553 CH2 TRP A 114 -1.560 -9.541 7.476 1.00 0.00 C ATOM 0 H TRP A 114 3.381 -15.271 7.144 1.00 0.00 H new ATOM 0 HA TRP A 114 1.876 -13.600 8.760 1.00 0.00 H new ATOM 0 HB2 TRP A 114 1.905 -13.451 6.369 1.00 0.00 H new ATOM 0 HB3 TRP A 114 1.138 -15.018 6.212 1.00 0.00 H new ATOM 0 HD1 TRP A 114 -1.532 -15.090 6.549 1.00 0.00 H new ATOM 0 HE1 TRP A 114 -3.398 -13.301 6.756 1.00 0.00 H new ATOM 0 HE3 TRP A 114 1.507 -11.115 7.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 114 -3.492 -10.501 7.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 114 0.447 -8.891 7.684 1.00 0.00 H new ATOM 0 HH2 TRP A 114 -1.963 -8.550 7.622 1.00 0.00 H new ATOM 1564 N ARG A 115 0.880 -16.718 8.763 1.00 0.00 N ATOM 1565 CA ARG A 115 0.025 -17.678 9.440 1.00 0.00 C ATOM 1566 C ARG A 115 0.204 -17.572 10.956 1.00 0.00 C ATOM 1567 O ARG A 115 -0.775 -17.487 11.696 1.00 0.00 O ATOM 1568 CB ARG A 115 0.341 -19.108 8.995 1.00 0.00 C ATOM 1569 CG ARG A 115 -0.082 -19.335 7.542 1.00 0.00 C ATOM 1570 CD ARG A 115 0.054 -20.810 7.156 1.00 0.00 C ATOM 1571 NE ARG A 115 -1.055 -21.202 6.258 1.00 0.00 N ATOM 1572 CZ ARG A 115 -1.411 -22.471 6.013 1.00 0.00 C ATOM 1573 NH1 ARG A 115 -0.748 -23.477 6.599 1.00 0.00 N ATOM 1574 NH2 ARG A 115 -2.430 -22.732 5.184 1.00 0.00 N ATOM 0 H ARG A 115 1.548 -17.128 8.110 1.00 0.00 H new ATOM 0 HA ARG A 115 -1.007 -17.447 9.175 1.00 0.00 H new ATOM 0 HB2 ARG A 115 1.409 -19.298 9.101 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.175 -19.817 9.643 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.114 -19.013 7.405 1.00 0.00 H new ATOM 0 HG3 ARG A 115 0.532 -18.724 6.881 1.00 0.00 H new ATOM 0 HD2 ARG A 115 1.011 -20.978 6.661 1.00 0.00 H new ATOM 0 HD3 ARG A 115 0.045 -21.431 8.052 1.00 0.00 H new ATOM 0 HE ARG A 115 -1.581 -20.460 5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 115 0.027 -23.277 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -1.018 -24.443 6.413 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -2.935 -21.965 4.739 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -2.701 -23.697 4.997 1.00 0.00 H new ATOM 1588 N GLU A 116 1.461 -17.581 11.373 1.00 0.00 N ATOM 1589 CA GLU A 116 1.781 -17.487 12.787 1.00 0.00 C ATOM 1590 C GLU A 116 1.157 -16.227 13.390 1.00 0.00 C ATOM 1591 O GLU A 116 0.399 -16.306 14.355 1.00 0.00 O ATOM 1592 CB GLU A 116 3.295 -17.510 13.010 1.00 0.00 C ATOM 1593 CG GLU A 116 3.738 -18.835 13.633 1.00 0.00 C ATOM 1594 CD GLU A 116 4.838 -18.612 14.672 1.00 0.00 C ATOM 1595 OE1 GLU A 116 5.856 -17.991 14.297 1.00 0.00 O ATOM 1596 OE2 GLU A 116 4.637 -19.068 15.818 1.00 0.00 O ATOM 0 H GLU A 116 2.270 -17.652 10.756 1.00 0.00 H new ATOM 0 HA GLU A 116 1.359 -18.355 13.293 1.00 0.00 H new ATOM 0 HB2 GLU A 116 3.808 -17.361 12.060 1.00 0.00 H new ATOM 0 HB3 GLU A 116 3.583 -16.684 13.660 1.00 0.00 H new ATOM 0 HG2 GLU A 116 2.884 -19.324 14.102 1.00 0.00 H new ATOM 0 HG3 GLU A 116 4.100 -19.505 12.853 1.00 0.00 H new ATOM 1603 N ASN A 117 1.500 -15.094 12.796 1.00 0.00 N ATOM 1604 CA ASN A 117 0.983 -13.818 13.262 1.00 0.00 C ATOM 1605 C ASN A 117 0.614 -12.951 12.057 1.00 0.00 C ATOM 1606 O ASN A 117 1.418 -12.139 11.603 1.00 0.00 O ATOM 1607 CB ASN A 117 2.032 -13.065 14.083 1.00 0.00 C ATOM 1608 CG ASN A 117 1.555 -12.853 15.521 1.00 0.00 C ATOM 1609 OD1 ASN A 117 1.783 -13.664 16.404 1.00 0.00 O ATOM 1610 ND2 ASN A 117 0.882 -11.721 15.706 1.00 0.00 N ATOM 0 H ASN A 117 2.130 -15.032 11.996 1.00 0.00 H new ATOM 0 HA ASN A 117 0.111 -14.015 13.885 1.00 0.00 H new ATOM 0 HB2 ASN A 117 2.967 -13.625 14.085 1.00 0.00 H new ATOM 0 HB3 ASN A 117 2.239 -12.101 13.619 1.00 0.00 H new ATOM 0 HD21 ASN A 117 0.521 -11.488 16.631 1.00 0.00 H new ATOM 0 HD22 ASN A 117 0.727 -11.086 14.923 1.00 0.00 H new ATOM 1617 N PRO A 118 -0.635 -13.159 11.561 1.00 0.00 N ATOM 1618 CA PRO A 118 -1.121 -12.406 10.417 1.00 0.00 C ATOM 1619 C PRO A 118 -1.481 -10.973 10.817 1.00 0.00 C ATOM 1620 O PRO A 118 -1.639 -10.107 9.958 1.00 0.00 O ATOM 1621 CB PRO A 118 -2.314 -13.196 9.903 1.00 0.00 C ATOM 1622 CG PRO A 118 -2.736 -14.104 11.047 1.00 0.00 C ATOM 1623 CD PRO A 118 -1.615 -14.112 12.073 1.00 0.00 C ATOM 0 HA PRO A 118 -0.368 -12.294 9.637 1.00 0.00 H new ATOM 0 HB2 PRO A 118 -3.127 -12.531 9.612 1.00 0.00 H new ATOM 0 HB3 PRO A 118 -2.047 -13.778 9.021 1.00 0.00 H new ATOM 0 HG2 PRO A 118 -3.662 -13.746 11.496 1.00 0.00 H new ATOM 0 HG3 PRO A 118 -2.927 -15.113 10.683 1.00 0.00 H new ATOM 0 HD2 PRO A 118 -1.978 -13.816 13.057 1.00 0.00 H new ATOM 0 HD3 PRO A 118 -1.182 -15.107 12.178 1.00 0.00 H new ATOM 1631 N GLN A 119 -1.599 -10.768 12.120 1.00 0.00 N ATOM 1632 CA GLN A 119 -1.936 -9.456 12.644 1.00 0.00 C ATOM 1633 C GLN A 119 -0.820 -8.456 12.332 1.00 0.00 C ATOM 1634 O GLN A 119 0.317 -8.637 12.764 1.00 0.00 O ATOM 1635 CB GLN A 119 -2.211 -9.519 14.148 1.00 0.00 C ATOM 1636 CG GLN A 119 -2.774 -8.192 14.659 1.00 0.00 C ATOM 1637 CD GLN A 119 -4.072 -8.411 15.438 1.00 0.00 C ATOM 1638 OE1 GLN A 119 -4.228 -9.366 16.181 1.00 0.00 O ATOM 1639 NE2 GLN A 119 -4.994 -7.475 15.228 1.00 0.00 N ATOM 0 H GLN A 119 -1.467 -11.489 12.829 1.00 0.00 H new ATOM 0 HA GLN A 119 -2.849 -9.116 12.155 1.00 0.00 H new ATOM 0 HB2 GLN A 119 -2.917 -10.323 14.359 1.00 0.00 H new ATOM 0 HB3 GLN A 119 -1.290 -9.756 14.680 1.00 0.00 H new ATOM 0 HG2 GLN A 119 -2.039 -7.704 15.299 1.00 0.00 H new ATOM 0 HG3 GLN A 119 -2.959 -7.523 13.818 1.00 0.00 H new ATOM 0 HE21 GLN A 119 -4.799 -6.701 14.593 1.00 0.00 H new ATOM 0 HE22 GLN A 119 -5.895 -7.532 15.702 1.00 0.00 H new ATOM 1648 N LEU A 120 -1.185 -7.425 11.585 1.00 0.00 N ATOM 1649 CA LEU A 120 -0.228 -6.397 11.210 1.00 0.00 C ATOM 1650 C LEU A 120 -0.102 -5.385 12.350 1.00 0.00 C ATOM 1651 O LEU A 120 -0.790 -5.496 13.364 1.00 0.00 O ATOM 1652 CB LEU A 120 -0.615 -5.769 9.870 1.00 0.00 C ATOM 1653 CG LEU A 120 -0.370 -6.631 8.630 1.00 0.00 C ATOM 1654 CD1 LEU A 120 -1.303 -6.225 7.487 1.00 0.00 C ATOM 1655 CD2 LEU A 120 1.101 -6.586 8.212 1.00 0.00 C ATOM 0 H LEU A 120 -2.130 -7.279 11.229 1.00 0.00 H new ATOM 0 HA LEU A 120 0.760 -6.832 11.058 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -1.673 -5.510 9.905 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -0.062 -4.837 9.755 1.00 0.00 H new ATOM 0 HG LEU A 120 -0.601 -7.666 8.883 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -1.108 -6.853 6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -2.339 -6.351 7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -1.127 -5.181 7.227 1.00 0.00 H new ATOM 0 HD21 LEU A 120 1.247 -7.207 7.328 1.00 0.00 H new ATOM 0 HD22 LEU A 120 1.383 -5.558 7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 120 1.722 -6.961 9.026 1.00 0.00 H new