USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 30 MET CE :methyl -162:sc= -0.152 (180deg=-0.0809) USER MOD Set 1.2: A 38 SER OG : rot -53:sc= 0.726 USER MOD Set 2.1: A 31 CYS SG : rot -94:sc= -0.665! USER MOD Set 2.2: A 34 CYS SG : rot 132:sc= -0.858! USER MOD Single : A 21 LYS NZ :NH3+ 140:sc= -0.397 (180deg=-1.98) USER MOD Single : A 22 ASN : amide:sc= -0.936 K(o=-0.94,f=-0.12) USER MOD Single : A 24 HIS : no HD1:sc= -9.44! C(o=-9.4!,f=-7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0.0253 USER MOD Single : A 29 ASN : amide:sc= -3.7! K(o=-3.7!,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0627 USER MOD Single : A 36 ASN : amide:sc= -1.62! C(o=-1.6!,f=-1.8!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -1.63! C(o=-1.6!,f=-3.8!) USER MOD Single : A 49 HIS : no HD1:sc= -13.1! C(o=-13!,f=-16!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -84:sc= 1.64 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.865 0.808 -4.574 1.00 0.00 N ATOM 232 CA ARG A 16 -4.646 0.386 -3.880 1.00 0.00 C ATOM 233 C ARG A 16 -4.678 0.855 -2.434 1.00 0.00 C ATOM 234 O ARG A 16 -4.106 1.890 -2.090 1.00 0.00 O ATOM 235 CB ARG A 16 -3.388 0.942 -4.571 1.00 0.00 C ATOM 236 CG ARG A 16 -3.756 1.694 -5.857 1.00 0.00 C ATOM 237 CD ARG A 16 -2.626 2.666 -6.220 1.00 0.00 C ATOM 238 NE ARG A 16 -1.533 1.957 -6.877 1.00 0.00 N ATOM 239 CZ ARG A 16 -0.558 2.618 -7.490 1.00 0.00 C ATOM 240 NH1 ARG A 16 -0.570 3.924 -7.513 1.00 0.00 N ATOM 241 NH2 ARG A 16 0.412 1.965 -8.069 1.00 0.00 N ATOM 0 HA ARG A 16 -4.605 -0.703 -3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.861 1.612 -3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.706 0.125 -4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.918 0.987 -6.671 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.689 2.240 -5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.008 3.447 -6.877 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.259 3.158 -5.320 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.518 0.937 -6.865 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.328 4.435 -7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.178 4.433 -7.984 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.422 0.945 -8.051 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.160 2.474 -8.539 1.00 0.00 H new ATOM 255 N ASP A 17 -5.366 0.083 -1.605 1.00 0.00 N ATOM 256 CA ASP A 17 -5.505 0.402 -0.184 1.00 0.00 C ATOM 257 C ASP A 17 -4.464 1.430 0.242 1.00 0.00 C ATOM 258 O ASP A 17 -3.262 1.190 0.138 1.00 0.00 O ATOM 259 CB ASP A 17 -5.348 -0.867 0.656 1.00 0.00 C ATOM 260 CG ASP A 17 -6.696 -1.273 1.244 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.691 -1.117 0.557 1.00 0.00 O ATOM 262 OD2 ASP A 17 -6.712 -1.736 2.373 1.00 0.00 O ATOM 0 H ASP A 17 -5.840 -0.774 -1.890 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.498 0.822 -0.023 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.953 -1.674 0.040 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.629 -0.696 1.457 1.00 0.00 H new ATOM 267 N TRP A 18 -4.927 2.579 0.715 1.00 0.00 N ATOM 268 CA TRP A 18 -4.006 3.622 1.139 1.00 0.00 C ATOM 269 C TRP A 18 -4.502 4.327 2.394 1.00 0.00 C ATOM 270 O TRP A 18 -5.693 4.309 2.706 1.00 0.00 O ATOM 271 CB TRP A 18 -3.814 4.645 0.020 1.00 0.00 C ATOM 272 CG TRP A 18 -5.001 5.554 -0.039 1.00 0.00 C ATOM 273 CD1 TRP A 18 -6.262 5.212 0.317 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.062 6.945 -0.473 1.00 0.00 C ATOM 275 NE1 TRP A 18 -7.090 6.304 0.130 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.397 7.396 -0.355 1.00 0.00 C ATOM 277 CE3 TRP A 18 -4.096 7.848 -0.952 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -6.762 8.699 -0.700 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -4.460 9.160 -1.301 1.00 0.00 C ATOM 280 CH2 TRP A 18 -5.790 9.583 -1.174 1.00 0.00 C ATOM 0 H TRP A 18 -5.916 2.809 0.813 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.052 3.146 1.367 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.908 5.225 0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.686 4.135 -0.935 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.571 4.245 0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.091 6.303 0.326 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.068 7.531 -1.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -7.788 9.021 -0.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.711 9.846 -1.669 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.063 10.593 -1.443 1.00 0.00 H new ATOM 291 N ARG A 19 -3.571 4.946 3.107 1.00 0.00 N ATOM 292 CA ARG A 19 -3.898 5.661 4.330 1.00 0.00 C ATOM 293 C ARG A 19 -3.068 6.936 4.427 1.00 0.00 C ATOM 294 O ARG A 19 -2.051 7.075 3.748 1.00 0.00 O ATOM 295 CB ARG A 19 -3.633 4.760 5.537 1.00 0.00 C ATOM 296 CG ARG A 19 -3.984 5.504 6.827 1.00 0.00 C ATOM 297 CD ARG A 19 -4.698 4.553 7.789 1.00 0.00 C ATOM 298 NE ARG A 19 -4.201 3.191 7.617 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.361 2.644 8.494 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.934 3.335 9.517 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.956 1.415 8.326 1.00 0.00 N ATOM 0 H ARG A 19 -2.582 4.967 2.858 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.953 5.935 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.226 3.849 5.459 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.586 4.458 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.079 5.895 7.291 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.622 6.359 6.604 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.539 4.878 8.817 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.773 4.581 7.608 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.503 2.647 6.809 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.244 4.298 9.647 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.291 2.911 10.186 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.283 0.875 7.524 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.313 0.994 8.996 1.00 0.00 H new ATOM 315 N VAL A 20 -3.504 7.866 5.269 1.00 0.00 N ATOM 316 CA VAL A 20 -2.786 9.123 5.430 1.00 0.00 C ATOM 317 C VAL A 20 -2.059 9.138 6.768 1.00 0.00 C ATOM 318 O VAL A 20 -2.657 8.912 7.820 1.00 0.00 O ATOM 319 CB VAL A 20 -3.765 10.298 5.342 1.00 0.00 C ATOM 320 CG1 VAL A 20 -4.976 9.891 4.502 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.235 10.692 6.746 1.00 0.00 C ATOM 0 H VAL A 20 -4.341 7.775 5.844 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.050 9.220 4.631 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.262 11.147 4.878 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.673 10.727 4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.648 9.616 3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.472 9.039 4.968 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.931 11.528 6.675 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.734 9.843 7.214 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.375 10.985 7.349 1.00 0.00 H new ATOM 331 N LYS A 21 -0.754 9.377 6.707 1.00 0.00 N ATOM 332 CA LYS A 21 0.069 9.387 7.907 1.00 0.00 C ATOM 333 C LYS A 21 0.899 10.667 7.995 1.00 0.00 C ATOM 334 O LYS A 21 1.092 11.361 7.001 1.00 0.00 O ATOM 335 CB LYS A 21 0.992 8.165 7.883 1.00 0.00 C ATOM 336 CG LYS A 21 1.446 7.808 9.304 1.00 0.00 C ATOM 337 CD LYS A 21 1.593 6.289 9.423 1.00 0.00 C ATOM 338 CE LYS A 21 0.219 5.657 9.666 1.00 0.00 C ATOM 339 NZ LYS A 21 0.286 4.193 9.388 1.00 0.00 N ATOM 0 H LYS A 21 -0.246 9.565 5.843 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.580 9.350 8.782 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.472 7.317 7.437 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.861 8.370 7.258 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.395 8.295 9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.721 8.173 10.032 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.035 5.884 8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.268 6.042 10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.094 5.828 10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.527 6.126 9.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.270 3.679 10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.101 4.001 8.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.276 3.877 9.427 1.00 0.00 H new ATOM 353 N ASN A 22 1.377 10.964 9.202 1.00 0.00 N ATOM 354 CA ASN A 22 2.188 12.157 9.455 1.00 0.00 C ATOM 355 C ASN A 22 2.623 12.852 8.164 1.00 0.00 C ATOM 356 O ASN A 22 3.677 12.547 7.607 1.00 0.00 O ATOM 357 CB ASN A 22 3.432 11.767 10.255 1.00 0.00 C ATOM 358 CG ASN A 22 3.134 11.835 11.748 1.00 0.00 C ATOM 359 OD1 ASN A 22 3.563 10.967 12.507 1.00 0.00 O ATOM 360 ND2 ASN A 22 2.420 12.822 12.217 1.00 0.00 N ATOM 0 H ASN A 22 1.215 10.389 10.029 1.00 0.00 H new ATOM 0 HA ASN A 22 1.569 12.857 10.017 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.747 10.759 9.984 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.257 12.436 10.010 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.216 12.875 13.215 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.066 13.540 11.585 1.00 0.00 H new ATOM 367 N ARG A 23 1.809 13.801 7.706 1.00 0.00 N ATOM 368 CA ARG A 23 2.116 14.557 6.491 1.00 0.00 C ATOM 369 C ARG A 23 2.558 13.635 5.356 1.00 0.00 C ATOM 370 O ARG A 23 2.878 14.094 4.260 1.00 0.00 O ATOM 371 CB ARG A 23 3.223 15.575 6.778 1.00 0.00 C ATOM 372 CG ARG A 23 2.597 16.939 7.080 1.00 0.00 C ATOM 373 CD ARG A 23 3.694 17.938 7.455 1.00 0.00 C ATOM 374 NE ARG A 23 3.925 17.916 8.894 1.00 0.00 N ATOM 375 CZ ARG A 23 4.818 17.093 9.434 1.00 0.00 C ATOM 376 NH1 ARG A 23 5.512 16.292 8.673 1.00 0.00 N ATOM 377 NH2 ARG A 23 5.002 17.088 10.727 1.00 0.00 N ATOM 0 H ARG A 23 0.933 14.065 8.156 1.00 0.00 H new ATOM 0 HA ARG A 23 1.207 15.072 6.180 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.825 15.244 7.624 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.892 15.652 5.921 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.047 17.298 6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.880 16.848 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.616 17.692 6.928 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.405 18.941 7.141 1.00 0.00 H new ATOM 0 HE ARG A 23 3.392 18.543 9.497 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.369 16.297 7.663 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.197 15.661 9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.461 17.715 11.322 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.687 16.457 11.142 1.00 0.00 H new ATOM 391 N HIS A 24 2.568 12.337 5.626 1.00 0.00 N ATOM 392 CA HIS A 24 2.966 11.357 4.629 1.00 0.00 C ATOM 393 C HIS A 24 1.763 10.550 4.175 1.00 0.00 C ATOM 394 O HIS A 24 0.740 10.495 4.857 1.00 0.00 O ATOM 395 CB HIS A 24 4.007 10.399 5.213 1.00 0.00 C ATOM 396 CG HIS A 24 5.049 11.182 5.962 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.785 10.630 7.000 1.00 0.00 N ATOM 398 CD2 HIS A 24 5.487 12.477 5.840 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.617 11.583 7.457 1.00 0.00 C ATOM 400 NE2 HIS A 24 6.477 12.728 6.786 1.00 0.00 N ATOM 0 H HIS A 24 2.305 11.940 6.528 1.00 0.00 H new ATOM 0 HA HIS A 24 3.393 11.891 3.780 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.525 9.685 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.475 9.823 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.119 13.193 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.314 11.439 8.269 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.986 13.599 6.934 1.00 0.00 H new ATOM 409 N LEU A 25 1.907 9.899 3.034 1.00 0.00 N ATOM 410 CA LEU A 25 0.843 9.067 2.510 1.00 0.00 C ATOM 411 C LEU A 25 1.242 7.619 2.692 1.00 0.00 C ATOM 412 O LEU A 25 2.419 7.320 2.872 1.00 0.00 O ATOM 413 CB LEU A 25 0.622 9.343 1.020 1.00 0.00 C ATOM 414 CG LEU A 25 0.031 10.741 0.833 1.00 0.00 C ATOM 415 CD1 LEU A 25 1.134 11.705 0.393 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.059 10.696 -0.239 1.00 0.00 C ATOM 0 H LEU A 25 2.747 9.931 2.456 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.083 9.287 3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.567 9.263 0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.049 8.595 0.598 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.398 11.082 1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.714 12.702 0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.913 11.739 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.562 11.362 -0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.480 11.693 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.629 10.355 -1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.846 10.008 0.071 1.00 0.00 H new ATOM 428 N ARG A 26 0.275 6.726 2.659 1.00 0.00 N ATOM 429 CA ARG A 26 0.574 5.318 2.832 1.00 0.00 C ATOM 430 C ARG A 26 -0.200 4.496 1.824 1.00 0.00 C ATOM 431 O ARG A 26 -1.427 4.474 1.842 1.00 0.00 O ATOM 432 CB ARG A 26 0.210 4.871 4.248 1.00 0.00 C ATOM 433 CG ARG A 26 0.376 3.353 4.377 1.00 0.00 C ATOM 434 CD ARG A 26 -0.115 2.905 5.755 1.00 0.00 C ATOM 435 NE ARG A 26 0.599 1.708 6.182 1.00 0.00 N ATOM 436 CZ ARG A 26 1.685 1.790 6.947 1.00 0.00 C ATOM 437 NH1 ARG A 26 2.128 2.957 7.329 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.305 0.703 7.317 1.00 0.00 N ATOM 0 H ARG A 26 -0.711 6.944 2.516 1.00 0.00 H new ATOM 0 HA ARG A 26 1.642 5.166 2.675 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.847 5.378 4.973 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.818 5.153 4.474 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.189 2.846 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.422 3.078 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.036 3.705 6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.186 2.705 5.720 1.00 0.00 H new ATOM 0 HE ARG A 26 0.260 0.791 5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.642 3.806 7.041 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.960 3.020 7.915 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.957 -0.209 7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.137 0.765 7.903 1.00 0.00 H new ATOM 452 N ILE A 27 0.523 3.815 0.951 1.00 0.00 N ATOM 453 CA ILE A 27 -0.114 2.983 -0.053 1.00 0.00 C ATOM 454 C ILE A 27 0.152 1.515 0.262 1.00 0.00 C ATOM 455 O ILE A 27 1.124 1.182 0.940 1.00 0.00 O ATOM 456 CB ILE A 27 0.405 3.344 -1.457 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.740 3.941 -2.284 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.942 2.099 -2.174 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.174 4.597 -3.544 1.00 0.00 C ATOM 0 H ILE A 27 1.542 3.822 0.917 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.190 3.158 -0.038 1.00 0.00 H new ATOM 0 HB ILE A 27 1.213 4.068 -1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.451 3.161 -2.556 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.285 4.677 -1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.304 2.377 -3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.761 1.671 -1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.144 1.363 -2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.989 5.021 -4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.520 5.389 -3.262 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.351 3.850 -4.139 1.00 0.00 H new ATOM 471 N TYR A 28 -0.714 0.644 -0.231 1.00 0.00 N ATOM 472 CA TYR A 28 -0.565 -0.790 0.003 1.00 0.00 C ATOM 473 C TYR A 28 -0.138 -1.471 -1.291 1.00 0.00 C ATOM 474 O TYR A 28 -0.732 -1.247 -2.345 1.00 0.00 O ATOM 475 CB TYR A 28 -1.888 -1.394 0.492 1.00 0.00 C ATOM 476 CG TYR A 28 -2.050 -1.223 1.995 1.00 0.00 C ATOM 477 CD1 TYR A 28 -1.306 -0.265 2.703 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.957 -2.041 2.683 1.00 0.00 C ATOM 479 CE1 TYR A 28 -1.469 -0.132 4.087 1.00 0.00 C ATOM 480 CE2 TYR A 28 -3.120 -1.903 4.067 1.00 0.00 C ATOM 481 CZ TYR A 28 -2.375 -0.949 4.769 1.00 0.00 C ATOM 482 OH TYR A 28 -2.531 -0.815 6.133 1.00 0.00 O ATOM 0 H TYR A 28 -1.525 0.900 -0.794 1.00 0.00 H new ATOM 0 HA TYR A 28 0.194 -0.947 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.721 -0.916 -0.023 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.923 -2.453 0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.607 0.370 2.179 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.532 -2.780 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.893 0.604 4.629 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.821 -2.534 4.593 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.200 -1.457 6.450 1.00 0.00 H new ATOM 492 N ASN A 29 0.910 -2.281 -1.209 1.00 0.00 N ATOM 493 CA ASN A 29 1.425 -2.964 -2.390 1.00 0.00 C ATOM 494 C ASN A 29 0.292 -3.517 -3.246 1.00 0.00 C ATOM 495 O ASN A 29 0.497 -3.844 -4.415 1.00 0.00 O ATOM 496 CB ASN A 29 2.358 -4.104 -1.980 1.00 0.00 C ATOM 497 CG ASN A 29 3.785 -3.587 -1.845 1.00 0.00 C ATOM 498 OD1 ASN A 29 4.727 -4.235 -2.300 1.00 0.00 O ATOM 499 ND2 ASN A 29 4.002 -2.451 -1.242 1.00 0.00 N ATOM 0 H ASN A 29 1.416 -2.480 -0.346 1.00 0.00 H new ATOM 0 HA ASN A 29 1.980 -2.234 -2.979 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.027 -4.533 -1.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.320 -4.901 -2.723 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.954 -2.098 -1.147 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.220 -1.916 -0.866 1.00 0.00 H new ATOM 506 N MET A 30 -0.901 -3.625 -2.668 1.00 0.00 N ATOM 507 CA MET A 30 -2.036 -4.149 -3.415 1.00 0.00 C ATOM 508 C MET A 30 -3.352 -3.692 -2.810 1.00 0.00 C ATOM 509 O MET A 30 -3.456 -3.477 -1.606 1.00 0.00 O ATOM 510 CB MET A 30 -1.998 -5.680 -3.436 1.00 0.00 C ATOM 511 CG MET A 30 -0.590 -6.177 -3.091 1.00 0.00 C ATOM 512 SD MET A 30 -0.622 -7.971 -2.863 1.00 0.00 S ATOM 513 CE MET A 30 -0.482 -7.972 -1.058 1.00 0.00 C ATOM 0 H MET A 30 -1.104 -3.362 -1.704 1.00 0.00 H new ATOM 0 HA MET A 30 -1.965 -3.765 -4.433 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.718 -6.079 -2.722 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.290 -6.045 -4.421 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.106 -5.913 -3.888 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.234 -5.691 -2.183 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.164 -8.958 -0.718 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.252 -7.228 -0.750 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.450 -7.731 -0.618 1.00 0.00 H new ATOM 523 N CYS A 31 -4.357 -3.551 -3.662 1.00 0.00 N ATOM 524 CA CYS A 31 -5.669 -3.128 -3.205 1.00 0.00 C ATOM 525 C CYS A 31 -6.292 -4.196 -2.311 1.00 0.00 C ATOM 526 O CYS A 31 -5.754 -5.294 -2.170 1.00 0.00 O ATOM 527 CB CYS A 31 -6.576 -2.862 -4.402 1.00 0.00 C ATOM 528 SG CYS A 31 -5.623 -2.075 -5.728 1.00 0.00 S ATOM 0 H CYS A 31 -4.289 -3.722 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.557 -2.210 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.008 -3.797 -4.758 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.405 -2.219 -4.106 1.00 0.00 H new ATOM 0 HG CYS A 31 -5.744 -0.784 -5.642 1.00 0.00 H new ATOM 533 N LYS A 32 -7.429 -3.865 -1.708 1.00 0.00 N ATOM 534 CA LYS A 32 -8.120 -4.802 -0.826 1.00 0.00 C ATOM 535 C LYS A 32 -8.462 -6.090 -1.569 1.00 0.00 C ATOM 536 O LYS A 32 -8.254 -7.190 -1.056 1.00 0.00 O ATOM 537 CB LYS A 32 -9.406 -4.166 -0.295 1.00 0.00 C ATOM 538 CG LYS A 32 -9.515 -4.405 1.213 1.00 0.00 C ATOM 539 CD LYS A 32 -10.863 -3.884 1.716 1.00 0.00 C ATOM 540 CE LYS A 32 -11.953 -4.922 1.432 1.00 0.00 C ATOM 541 NZ LYS A 32 -13.230 -4.488 2.064 1.00 0.00 N ATOM 0 H LYS A 32 -7.890 -2.961 -1.812 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.458 -5.040 0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.408 -3.096 -0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.271 -4.592 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.420 -5.469 1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.701 -3.899 1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.810 -3.681 2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.107 -2.942 1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.088 -5.038 0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.654 -5.895 1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.970 -5.193 1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -13.096 -4.399 3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.517 -3.569 1.671 1.00 0.00 H new ATOM 555 N THR A 33 -8.986 -5.943 -2.778 1.00 0.00 N ATOM 556 CA THR A 33 -9.354 -7.097 -3.591 1.00 0.00 C ATOM 557 C THR A 33 -8.112 -7.896 -3.959 1.00 0.00 C ATOM 558 O THR A 33 -7.928 -9.027 -3.509 1.00 0.00 O ATOM 559 CB THR A 33 -10.056 -6.626 -4.865 1.00 0.00 C ATOM 560 OG1 THR A 33 -10.794 -5.444 -4.585 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.006 -7.716 -5.362 1.00 0.00 C ATOM 0 H THR A 33 -9.166 -5.040 -3.217 1.00 0.00 H new ATOM 0 HA THR A 33 -10.029 -7.733 -3.018 1.00 0.00 H new ATOM 0 HB THR A 33 -9.312 -6.419 -5.635 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.244 -5.138 -5.400 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.505 -7.377 -6.270 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.440 -8.623 -5.575 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.752 -7.926 -4.595 1.00 0.00 H new ATOM 569 N CYS A 34 -7.261 -7.291 -4.776 1.00 0.00 N ATOM 570 CA CYS A 34 -6.028 -7.940 -5.199 1.00 0.00 C ATOM 571 C CYS A 34 -5.243 -8.424 -3.985 1.00 0.00 C ATOM 572 O CYS A 34 -4.497 -9.399 -4.064 1.00 0.00 O ATOM 573 CB CYS A 34 -5.194 -6.961 -6.015 1.00 0.00 C ATOM 574 SG CYS A 34 -6.233 -5.546 -6.445 1.00 0.00 S ATOM 0 H CYS A 34 -7.401 -6.356 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.270 -8.805 -5.817 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.326 -6.634 -5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.818 -7.443 -6.917 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.594 -4.444 -6.186 1.00 0.00 H new ATOM 579 N PHE A 35 -5.428 -7.742 -2.858 1.00 0.00 N ATOM 580 CA PHE A 35 -4.743 -8.120 -1.627 1.00 0.00 C ATOM 581 C PHE A 35 -5.168 -9.524 -1.234 1.00 0.00 C ATOM 582 O PHE A 35 -4.342 -10.371 -0.894 1.00 0.00 O ATOM 583 CB PHE A 35 -5.095 -7.146 -0.502 1.00 0.00 C ATOM 584 CG PHE A 35 -4.910 -7.831 0.832 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.836 -8.709 1.024 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.813 -7.593 1.876 1.00 0.00 C ATOM 587 CE1 PHE A 35 -3.666 -9.349 2.257 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.642 -8.233 3.109 1.00 0.00 C ATOM 589 CZ PHE A 35 -4.569 -9.110 3.300 1.00 0.00 C ATOM 0 H PHE A 35 -6.041 -6.932 -2.772 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.666 -8.089 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.460 -6.262 -0.560 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.125 -6.807 -0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.138 -8.892 0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.641 -6.916 1.730 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.838 -10.027 2.404 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.339 -8.050 3.913 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.437 -9.603 4.252 1.00 0.00 H new ATOM 599 N ASN A 36 -6.469 -9.763 -1.312 1.00 0.00 N ATOM 600 CA ASN A 36 -7.018 -11.066 -0.994 1.00 0.00 C ATOM 601 C ASN A 36 -6.485 -12.076 -1.992 1.00 0.00 C ATOM 602 O ASN A 36 -6.140 -13.205 -1.643 1.00 0.00 O ATOM 603 CB ASN A 36 -8.542 -11.016 -1.084 1.00 0.00 C ATOM 604 CG ASN A 36 -9.110 -10.275 0.121 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.902 -10.834 0.878 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.747 -9.040 0.343 1.00 0.00 N ATOM 0 H ASN A 36 -7.162 -9.069 -1.593 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.729 -11.353 0.017 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.844 -10.516 -2.004 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.946 -12.028 -1.123 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.121 -8.535 1.147 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.090 -8.580 -0.287 1.00 0.00 H new ATOM 613 N ASN A 37 -6.408 -11.634 -3.238 1.00 0.00 N ATOM 614 CA ASN A 37 -5.898 -12.471 -4.314 1.00 0.00 C ATOM 615 C ASN A 37 -4.426 -12.750 -4.082 1.00 0.00 C ATOM 616 O ASN A 37 -3.907 -13.802 -4.456 1.00 0.00 O ATOM 617 CB ASN A 37 -6.081 -11.761 -5.654 1.00 0.00 C ATOM 618 CG ASN A 37 -6.426 -12.776 -6.739 1.00 0.00 C ATOM 619 OD1 ASN A 37 -5.535 -13.302 -7.404 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.675 -13.083 -6.957 1.00 0.00 N ATOM 0 H ASN A 37 -6.693 -10.699 -3.530 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.448 -13.412 -4.331 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.874 -11.017 -5.575 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.168 -11.228 -5.920 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.915 -13.761 -7.680 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.412 -12.645 -6.404 1.00 0.00 H new ATOM 627 N SER A 38 -3.768 -11.793 -3.447 1.00 0.00 N ATOM 628 CA SER A 38 -2.355 -11.925 -3.139 1.00 0.00 C ATOM 629 C SER A 38 -2.168 -13.063 -2.159 1.00 0.00 C ATOM 630 O SER A 38 -1.144 -13.746 -2.163 1.00 0.00 O ATOM 631 CB SER A 38 -1.824 -10.627 -2.537 1.00 0.00 C ATOM 632 OG SER A 38 -2.012 -10.652 -1.127 1.00 0.00 O ATOM 0 H SER A 38 -4.190 -10.918 -3.136 1.00 0.00 H new ATOM 0 HA SER A 38 -1.802 -12.134 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.766 -10.509 -2.772 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.344 -9.772 -2.970 1.00 0.00 H new ATOM 0 HG SER A 38 -2.951 -10.845 -0.926 1.00 0.00 H new ATOM 638 N ILE A 39 -3.185 -13.287 -1.339 1.00 0.00 N ATOM 639 CA ILE A 39 -3.130 -14.376 -0.384 1.00 0.00 C ATOM 640 C ILE A 39 -3.127 -15.671 -1.164 1.00 0.00 C ATOM 641 O ILE A 39 -2.550 -16.676 -0.752 1.00 0.00 O ATOM 642 CB ILE A 39 -4.331 -14.325 0.560 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.536 -12.882 1.023 1.00 0.00 C ATOM 644 CG2 ILE A 39 -4.073 -15.220 1.774 1.00 0.00 C ATOM 645 CD1 ILE A 39 -5.703 -12.817 2.009 1.00 0.00 C ATOM 0 H ILE A 39 -4.044 -12.737 -1.317 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.230 -14.297 0.226 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.222 -14.678 0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.627 -12.509 1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.736 -12.240 0.165 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.932 -15.181 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.918 -16.247 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.185 -14.871 2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.846 -11.787 2.336 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.611 -13.172 1.522 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.485 -13.445 2.873 1.00 0.00 H new ATOM 657 N LYS A 40 -3.766 -15.610 -2.322 1.00 0.00 N ATOM 658 CA LYS A 40 -3.832 -16.750 -3.215 1.00 0.00 C ATOM 659 C LYS A 40 -2.519 -16.877 -3.967 1.00 0.00 C ATOM 660 O LYS A 40 -1.725 -17.788 -3.731 1.00 0.00 O ATOM 661 CB LYS A 40 -4.972 -16.551 -4.215 1.00 0.00 C ATOM 662 CG LYS A 40 -6.117 -17.510 -3.889 1.00 0.00 C ATOM 663 CD LYS A 40 -7.326 -17.183 -4.770 1.00 0.00 C ATOM 664 CE LYS A 40 -7.578 -18.336 -5.743 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.205 -19.474 -5.013 1.00 0.00 N ATOM 0 H LYS A 40 -4.247 -14.778 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.011 -17.656 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.326 -15.521 -4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.614 -16.728 -5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.801 -18.540 -4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.387 -17.425 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.207 -17.018 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.148 -16.260 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.229 -18.007 -6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.640 -18.654 -6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.377 -20.258 -5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.568 -19.793 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.108 -19.166 -4.600 1.00 0.00 H new ATOM 679 N SER A 41 -2.313 -15.932 -4.874 1.00 0.00 N ATOM 680 CA SER A 41 -1.108 -15.888 -5.683 1.00 0.00 C ATOM 681 C SER A 41 0.104 -15.542 -4.831 1.00 0.00 C ATOM 682 O SER A 41 1.118 -16.242 -4.852 1.00 0.00 O ATOM 683 CB SER A 41 -1.268 -14.844 -6.789 1.00 0.00 C ATOM 684 OG SER A 41 -2.125 -15.359 -7.800 1.00 0.00 O ATOM 0 H SER A 41 -2.974 -15.179 -5.067 1.00 0.00 H new ATOM 0 HA SER A 41 -0.954 -16.873 -6.124 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.683 -13.923 -6.379 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.295 -14.594 -7.213 1.00 0.00 H new ATOM 0 HG SER A 41 -2.231 -14.692 -8.510 1.00 0.00 H new ATOM 690 N GLY A 42 -0.010 -14.445 -4.089 1.00 0.00 N ATOM 691 CA GLY A 42 1.082 -13.989 -3.238 1.00 0.00 C ATOM 692 C GLY A 42 1.357 -14.982 -2.120 1.00 0.00 C ATOM 693 O GLY A 42 2.504 -15.358 -1.882 1.00 0.00 O ATOM 0 H GLY A 42 -0.844 -13.858 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.982 -13.854 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.834 -13.017 -2.812 1.00 0.00 H new ATOM 697 N ASP A 43 0.298 -15.399 -1.441 1.00 0.00 N ATOM 698 CA ASP A 43 0.432 -16.350 -0.342 1.00 0.00 C ATOM 699 C ASP A 43 1.363 -15.798 0.731 1.00 0.00 C ATOM 700 O ASP A 43 0.965 -15.613 1.881 1.00 0.00 O ATOM 701 CB ASP A 43 0.984 -17.672 -0.870 1.00 0.00 C ATOM 702 CG ASP A 43 1.235 -18.633 0.288 1.00 0.00 C ATOM 703 OD1 ASP A 43 2.166 -18.392 1.039 1.00 0.00 O ATOM 704 OD2 ASP A 43 0.493 -19.594 0.406 1.00 0.00 O ATOM 0 H ASP A 43 -0.658 -15.098 -1.628 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.551 -16.515 0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.279 -18.114 -1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.911 -17.496 -1.415 1.00 0.00 H new ATOM 756 N HIS A 47 3.216 -8.725 0.590 1.00 0.00 N ATOM 757 CA HIS A 47 2.807 -7.906 1.724 1.00 0.00 C ATOM 758 C HIS A 47 3.784 -6.754 1.930 1.00 0.00 C ATOM 759 O HIS A 47 4.893 -6.949 2.427 1.00 0.00 O ATOM 760 CB HIS A 47 2.748 -8.763 2.989 1.00 0.00 C ATOM 761 CG HIS A 47 3.735 -9.892 2.871 1.00 0.00 C ATOM 762 ND1 HIS A 47 4.884 -9.792 2.103 1.00 0.00 N ATOM 763 CD2 HIS A 47 3.754 -11.152 3.412 1.00 0.00 C ATOM 764 CE1 HIS A 47 5.540 -10.962 2.200 1.00 0.00 C ATOM 765 NE2 HIS A 47 4.894 -11.828 2.986 1.00 0.00 N ATOM 0 HA HIS A 47 1.819 -7.495 1.518 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.976 -8.155 3.865 1.00 0.00 H new ATOM 0 HB3 HIS A 47 1.742 -9.158 3.128 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.179 -8.979 1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 47 2.999 -11.558 4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.475 -11.175 1.703 1.00 0.00 H new ATOM 774 N GLY A 48 3.364 -5.555 1.547 1.00 0.00 N ATOM 775 CA GLY A 48 4.208 -4.376 1.697 1.00 0.00 C ATOM 776 C GLY A 48 3.431 -3.106 1.375 1.00 0.00 C ATOM 777 O GLY A 48 2.376 -3.156 0.740 1.00 0.00 O ATOM 0 H GLY A 48 2.450 -5.373 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.590 -4.325 2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.072 -4.456 1.037 1.00 0.00 H new ATOM 781 N HIS A 49 3.955 -1.969 1.817 1.00 0.00 N ATOM 782 CA HIS A 49 3.298 -0.692 1.569 1.00 0.00 C ATOM 783 C HIS A 49 4.321 0.384 1.230 1.00 0.00 C ATOM 784 O HIS A 49 5.507 0.250 1.529 1.00 0.00 O ATOM 785 CB HIS A 49 2.497 -0.269 2.802 1.00 0.00 C ATOM 786 CG HIS A 49 3.276 -0.609 4.043 1.00 0.00 C ATOM 787 ND1 HIS A 49 3.802 -1.873 4.260 1.00 0.00 N ATOM 788 CD2 HIS A 49 3.630 0.138 5.140 1.00 0.00 C ATOM 789 CE1 HIS A 49 4.437 -1.849 5.446 1.00 0.00 C ATOM 790 NE2 HIS A 49 4.362 -0.648 6.025 1.00 0.00 N ATOM 0 H HIS A 49 4.826 -1.905 2.345 1.00 0.00 H new ATOM 0 HA HIS A 49 2.624 -0.812 0.721 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.294 0.801 2.768 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.532 -0.776 2.814 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.379 1.177 5.293 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.946 -2.698 5.878 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.756 -0.367 6.923 1.00 0.00 H new ATOM 799 N VAL A 50 3.845 1.452 0.600 1.00 0.00 N ATOM 800 CA VAL A 50 4.713 2.557 0.211 1.00 0.00 C ATOM 801 C VAL A 50 4.286 3.836 0.931 1.00 0.00 C ATOM 802 O VAL A 50 3.094 4.079 1.119 1.00 0.00 O ATOM 803 CB VAL A 50 4.636 2.743 -1.315 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.304 4.196 -1.663 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.980 2.370 -1.944 1.00 0.00 C ATOM 0 H VAL A 50 2.864 1.576 0.348 1.00 0.00 H new ATOM 0 HA VAL A 50 5.742 2.335 0.493 1.00 0.00 H new ATOM 0 HB VAL A 50 3.850 2.097 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.254 4.308 -2.746 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.342 4.464 -1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.079 4.851 -1.266 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.925 2.502 -3.025 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.762 3.013 -1.539 1.00 0.00 H new ATOM 0 HG23 VAL A 50 6.212 1.329 -1.717 1.00 0.00 H new ATOM 815 N ASP A 51 5.258 4.655 1.325 1.00 0.00 N ATOM 816 CA ASP A 51 4.941 5.902 2.010 1.00 0.00 C ATOM 817 C ASP A 51 5.608 7.086 1.325 1.00 0.00 C ATOM 818 O ASP A 51 6.785 7.034 0.968 1.00 0.00 O ATOM 819 CB ASP A 51 5.383 5.849 3.476 1.00 0.00 C ATOM 820 CG ASP A 51 4.848 4.584 4.139 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.531 3.650 3.421 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.763 4.569 5.356 1.00 0.00 O ATOM 0 H ASP A 51 6.253 4.482 1.185 1.00 0.00 H new ATOM 0 HA ASP A 51 3.859 6.030 1.968 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.471 5.869 3.537 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.018 6.729 4.006 1.00 0.00 H new ATOM 827 N TRP A 52 4.841 8.152 1.153 1.00 0.00 N ATOM 828 CA TRP A 52 5.349 9.360 0.518 1.00 0.00 C ATOM 829 C TRP A 52 5.481 10.471 1.552 1.00 0.00 C ATOM 830 O TRP A 52 4.586 10.669 2.373 1.00 0.00 O ATOM 831 CB TRP A 52 4.390 9.803 -0.590 1.00 0.00 C ATOM 832 CG TRP A 52 5.153 10.073 -1.847 1.00 0.00 C ATOM 833 CD1 TRP A 52 6.392 10.615 -1.904 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.752 9.827 -3.226 1.00 0.00 C ATOM 835 NE1 TRP A 52 6.775 10.716 -3.229 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.799 10.243 -4.082 1.00 0.00 C ATOM 837 CE3 TRP A 52 3.591 9.286 -3.813 1.00 0.00 C ATOM 838 CZ2 TRP A 52 5.700 10.128 -5.469 1.00 0.00 C ATOM 839 CZ3 TRP A 52 3.488 9.170 -5.208 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.540 9.591 -6.035 1.00 0.00 C ATOM 0 H TRP A 52 3.865 8.206 1.444 1.00 0.00 H new ATOM 0 HA TRP A 52 6.328 9.152 0.087 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.643 9.029 -0.767 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.853 10.700 -0.281 1.00 0.00 H new ATOM 0 HD1 TRP A 52 6.985 10.919 -1.054 1.00 0.00 H new ATOM 0 HE1 TRP A 52 7.670 11.094 -3.538 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.775 8.959 -3.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.514 10.452 -6.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.593 8.754 -5.647 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.454 9.500 -7.108 1.00 0.00 H new ATOM 851 N LEU A 53 6.398 11.205 1.561 1.00 0.00 N ATOM 852 CA LEU A 53 6.614 12.289 2.509 1.00 0.00 C ATOM 853 C LEU A 53 6.517 13.637 1.806 1.00 0.00 C ATOM 854 O LEU A 53 6.762 13.742 0.604 1.00 0.00 O ATOM 855 CB LEU A 53 7.985 12.149 3.175 1.00 0.00 C ATOM 856 CG LEU A 53 7.968 10.956 4.134 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.053 9.653 3.336 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.163 11.050 5.085 1.00 0.00 C ATOM 0 H LEU A 53 7.148 11.136 0.873 1.00 0.00 H new ATOM 0 HA LEU A 53 5.841 12.234 3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.756 12.009 2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.232 13.062 3.717 1.00 0.00 H new ATOM 0 HG LEU A 53 7.042 10.968 4.709 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.041 8.805 4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.201 9.585 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.977 9.640 2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.152 10.201 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.088 11.040 4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.101 11.976 5.656 1.00 0.00 H new ATOM 870 N MET A 54 6.341 14.648 2.514 1.00 0.00 N ATOM 871 CA MET A 54 6.203 15.988 1.962 1.00 0.00 C ATOM 872 C MET A 54 7.358 16.304 1.020 1.00 0.00 C ATOM 873 O MET A 54 7.329 17.307 0.306 1.00 0.00 O ATOM 874 CB MET A 54 6.163 17.010 3.099 1.00 0.00 C ATOM 875 CG MET A 54 7.584 17.278 3.593 1.00 0.00 C ATOM 876 SD MET A 54 7.567 17.496 5.391 1.00 0.00 S ATOM 877 CE MET A 54 8.819 18.800 5.473 1.00 0.00 C ATOM 0 H MET A 54 6.280 14.614 3.532 1.00 0.00 H new ATOM 0 HA MET A 54 5.273 16.038 1.395 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.706 17.937 2.753 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.547 16.636 3.917 1.00 0.00 H new ATOM 0 HG2 MET A 54 8.237 16.448 3.323 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.986 18.170 3.112 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.971 19.093 6.512 1.00 0.00 H new ATOM 0 HE2 MET A 54 9.757 18.430 5.059 1.00 0.00 H new ATOM 0 HE3 MET A 54 8.484 19.663 4.898 1.00 0.00 H new ATOM 887 N TYR A 55 8.373 15.443 1.019 1.00 0.00 N ATOM 888 CA TYR A 55 9.527 15.651 0.152 1.00 0.00 C ATOM 889 C TYR A 55 10.437 14.421 0.141 1.00 0.00 C ATOM 890 O TYR A 55 11.572 14.485 -0.332 1.00 0.00 O ATOM 891 CB TYR A 55 10.309 16.887 0.617 1.00 0.00 C ATOM 892 CG TYR A 55 11.513 16.469 1.431 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.345 15.979 2.732 1.00 0.00 C ATOM 894 CD2 TYR A 55 12.798 16.571 0.882 1.00 0.00 C ATOM 895 CE1 TYR A 55 12.460 15.592 3.484 1.00 0.00 C ATOM 896 CE2 TYR A 55 13.913 16.185 1.634 1.00 0.00 C ATOM 897 CZ TYR A 55 13.745 15.694 2.936 1.00 0.00 C ATOM 898 OH TYR A 55 14.845 15.313 3.676 1.00 0.00 O ATOM 0 H TYR A 55 8.420 14.606 1.601 1.00 0.00 H new ATOM 0 HA TYR A 55 9.170 15.812 -0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.630 17.469 -0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.663 17.531 1.214 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.355 15.900 3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 55 12.928 16.948 -0.122 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.330 15.214 4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 55 14.903 16.265 1.211 1.00 0.00 H new ATOM 0 HH TYR A 55 15.658 15.447 3.146 1.00 0.00 H new ATOM 908 N THR A 56 10.134 13.290 0.623 1.00 0.00 N ATOM 909 CA THR A 56 10.919 12.059 0.656 1.00 0.00 C ATOM 910 C THR A 56 10.048 10.845 0.338 1.00 0.00 C ATOM 911 O THR A 56 8.823 10.897 0.447 1.00 0.00 O ATOM 912 CB THR A 56 11.562 11.883 2.037 1.00 0.00 C ATOM 913 OG1 THR A 56 11.094 12.903 2.909 1.00 0.00 O ATOM 914 CG2 THR A 56 13.085 11.973 1.917 1.00 0.00 C ATOM 0 H THR A 56 9.226 13.151 1.066 1.00 0.00 H new ATOM 0 HA THR A 56 11.698 12.134 -0.102 1.00 0.00 H new ATOM 0 HB THR A 56 11.292 10.906 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.634 13.712 2.786 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.536 11.847 2.901 1.00 0.00 H new ATOM 0 HG22 THR A 56 13.444 11.189 1.251 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.361 12.947 1.513 1.00 0.00 H new ATOM 922 N ASP A 57 10.501 9.762 0.004 1.00 0.00 N ATOM 923 CA ASP A 57 9.784 8.530 -0.314 1.00 0.00 C ATOM 924 C ASP A 57 10.427 7.346 0.402 1.00 0.00 C ATOM 925 O ASP A 57 11.640 7.150 0.327 1.00 0.00 O ATOM 926 CB ASP A 57 9.801 8.285 -1.824 1.00 0.00 C ATOM 927 CG ASP A 57 10.027 9.600 -2.565 1.00 0.00 C ATOM 928 OD1 ASP A 57 11.001 10.268 -2.262 1.00 0.00 O ATOM 929 OD2 ASP A 57 9.222 9.918 -3.426 1.00 0.00 O ATOM 0 H ASP A 57 11.509 9.632 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 57 8.752 8.633 0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 57 10.589 7.576 -2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.858 7.838 -2.139 1.00 0.00 H new ATOM 934 N ALA A 58 9.612 6.562 1.101 1.00 0.00 N ATOM 935 CA ALA A 58 10.122 5.405 1.829 1.00 0.00 C ATOM 936 C ALA A 58 9.328 4.151 1.476 1.00 0.00 C ATOM 937 O ALA A 58 8.203 4.235 0.984 1.00 0.00 O ATOM 938 CB ALA A 58 10.035 5.656 3.336 1.00 0.00 C ATOM 0 H ALA A 58 8.605 6.704 1.179 1.00 0.00 H new ATOM 0 HA ALA A 58 11.163 5.253 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.418 4.788 3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.629 6.533 3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.996 5.827 3.617 1.00 0.00 H new ATOM 944 N LYS A 59 9.920 2.990 1.737 1.00 0.00 N ATOM 945 CA LYS A 59 9.260 1.722 1.452 1.00 0.00 C ATOM 946 C LYS A 59 9.385 0.781 2.640 1.00 0.00 C ATOM 947 O LYS A 59 10.409 0.759 3.324 1.00 0.00 O ATOM 948 CB LYS A 59 9.888 1.057 0.226 1.00 0.00 C ATOM 949 CG LYS A 59 9.110 1.443 -1.034 1.00 0.00 C ATOM 950 CD LYS A 59 10.090 1.684 -2.183 1.00 0.00 C ATOM 951 CE LYS A 59 10.597 3.125 -2.123 1.00 0.00 C ATOM 952 NZ LYS A 59 12.021 3.170 -2.559 1.00 0.00 N ATOM 0 H LYS A 59 10.851 2.901 2.144 1.00 0.00 H new ATOM 0 HA LYS A 59 8.207 1.926 1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.929 1.364 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.885 -0.026 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.410 0.651 -1.299 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.521 2.341 -0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.927 0.989 -2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.600 1.499 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.989 3.763 -2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.504 3.512 -1.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.366 4.150 -2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.596 2.574 -1.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.097 2.817 -3.534 1.00 0.00 H new ATOM 966 N GLU A 60 8.341 -0.001 2.876 1.00 0.00 N ATOM 967 CA GLU A 60 8.351 -0.947 3.982 1.00 0.00 C ATOM 968 C GLU A 60 7.690 -2.258 3.568 1.00 0.00 C ATOM 969 O GLU A 60 6.530 -2.512 3.893 1.00 0.00 O ATOM 970 CB GLU A 60 7.618 -0.350 5.186 1.00 0.00 C ATOM 971 CG GLU A 60 6.625 0.710 4.707 1.00 0.00 C ATOM 972 CD GLU A 60 7.374 1.954 4.237 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.391 2.269 4.832 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.919 2.573 3.289 1.00 0.00 O ATOM 0 H GLU A 60 7.484 0.000 2.322 1.00 0.00 H new ATOM 0 HA GLU A 60 9.386 -1.150 4.258 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.093 -1.135 5.731 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.334 0.094 5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.019 0.311 3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.941 0.971 5.515 1.00 0.00 H new